data_r5a3bsf
# 
_audit.revision_id     1_0 
_audit.creation_date   ? 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5a3b 
_cell.length_a      33.9426 
_cell.length_b      41.5212 
_cell.length_c      51.2528 
_cell.angle_alpha   99.7639 
_cell.angle_beta    93.4022 
_cell.angle_gamma   92.6567 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.97623 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   1.900 
_diffrn_reflns.pdbx_d_res_low    50.393 
_diffrn_reflns.limit_h_max       17 
_diffrn_reflns.limit_h_min       -17 
_diffrn_reflns.limit_k_max       21 
_diffrn_reflns.limit_k_min       -21 
_diffrn_reflns.limit_l_max       26 
_diffrn_reflns.limit_l_min       0 
_diffrn_reflns.number            21654 
_diffrn_reflns.pdbx_number_obs   19939 
# 
_entry.id   5a3b 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5a3b 
_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  -17   -5    1 o  115.374   9.0938 11185.90  1686.45 17489.71  2544.64  6248.29  2252.07  143.272   11.045   81.976   17.486 61.29630 20.68230 
1 1 1  -17   -5    2 o  115.976   8.7977 11277.21  1641.14 13182.60  2553.13  9935.58  2142.38  123.111   12.994  106.951   12.603 16.15981 18.10164 
1 1 1  -17   -5    3 o  169.716   8.6212 24057.13  2363.30 29143.01  3801.57 20853.54  3017.16  183.574   12.860  155.779   12.045 27.79541 17.62034 
1 1 1  -17   -5    4 f  208.813   12.179 37446.81  4103.49 33220.59  4863.35 47891.27  7645.44  193.113   15.676  223.823   21.337 -30.71002 26.47641 
1 1 1  -17   -5    5 o  137.933   11.813 16347.80  2614.94 12348.82  2835.69 39074.23  6760.03  117.558   15.244  202.568   20.893 -85.00909 25.86306 
1 1 1  -17   -5    6 o   41.183   16.658  920.161  1723.53  216.632  1792.08  9591.60  6291.61   37.751   16.235   88.334   32.873 -50.58320 36.66346 
1 1 1  -17   -4    1 o   23.619   10.702 -431.1460  882.953 -776.3315  1245.01 -81.8501  1252.40   26.989   12.409   30.694   13.383 -3.704914 18.25096 
1 1 1  -17   -4    2 o   27.942   13.094 -1286.5129  1491.45 -1188.7140  1590.72 -1997.4821  4288.96   29.466   13.714   47.992   22.397 -18.52563 26.26263 
1 1 1  -17   -4    3 f  144.760   8.2953 17485.69  1937.86 17245.97  2918.25 17674.78  2591.81  140.913   12.924  143.853   11.206 -2.939957 17.10563 
1 1 1  -17   -4    4 f  134.603   6.3606 14911.11  1387.41 15069.30  1700.11 14595.73  2400.54  134.568   7.8300  130.495   11.468 4.073486 13.88613 
1 1 1  -17   -4    5 o   57.506   13.112  2958.76  1194.81  3182.20  1824.74  2791.06  1580.83   58.479   17.722   55.157   16.446 3.321075 24.17687 
1 1 1  -17   -4    6 o  135.165   11.935 15727.15  2587.35 15544.67  2896.11 16448.65  5758.79  133.227   13.605  121.509   29.534 11.71777 32.51728 
1 1 1  -17   -4    7 o  125.886   11.797 13644.76  2378.61 11084.40  2569.73 28961.99  6285.31  111.684   14.543  171.016   23.285 -59.33231 27.45350 
1 1 1  -17   -4    8 o   95.790   7.8134  7666.25  1202.32  7666.25  1202.32   0.0000   0.0000   95.790   7.8134  ?   ?  0.000000 7.813432 
1 1 1  -17   -3    1 o   63.726   25.552  3541.62  4016.65  3541.62  4016.65   0.0000   0.0000   63.726   25.552  ?   ?  0.000000 25.55155 
1 1 1  -17   -3    3 o   47.008   14.867  1966.52  1268.45  1880.25  1326.80  2883.21  4324.96   46.300   15.253   61.706   25.815 -15.40615 29.98478 
1 1 1  -17   -3    4 o   64.088   6.8114  3427.60  696.563  3961.05  799.396  1745.07  1419.70   68.809   7.2795   45.397   15.773 23.41259 17.37145 
1 1 1  -17   -3    5 o   34.392   8.8072  1025.50  493.001  1060.88  531.555  807.862  1318.53   34.957   9.2424   37.210   14.731 -2.252998 17.39040 
1 1 1  -17   -3    6 o   84.278   6.2189  5874.62  843.342  5794.94  976.750  6108.00  1671.67   83.384   7.3021   83.366   12.782 0.1776123E-01 14.72036 
1 1 1  -17   -3    7 o  106.881   9.5495  9659.72  1636.58  9418.83  2426.56  9860.73  2216.60  102.491   15.059  106.063   13.181 -3.571556 20.01255 
1 1 1  -17   -2    1 o   97.536   7.7326  7958.55  1212.20  7835.75  1748.45  8072.20  1682.08   94.960   11.603   96.764   10.918 -1.803719 15.93229 
1 1 1  -17   -2    2 o   51.894   14.677  2470.39  1289.45   0.0000   0.0000  2470.39  1289.45  ?   ?    51.894   14.677 0.000000 14.67700 
1 1 1  -17   -2    3 o   86.036   7.1622  6176.98  989.504  6588.01  1203.76  5320.59  1737.57   88.356   8.5125   76.464   14.554 11.89176 16.86083 
1 1 1  -17   -2    4 o   70.437   8.5671  4206.92  957.753  4206.92  957.753   0.0000   0.0000   70.437   8.5671  ?   ?  0.000000 8.567123 
1 1 1  -17   -2    5 o  127.490   7.0577 13496.19  1452.46 13548.10  1539.94 13077.88  4371.47  127.545   7.4833  111.576   24.818 15.96867 25.92155 
1 1 1  -17   -2    6 o   26.334   9.2040  526.060  483.781  414.116  518.444  1280.21  1345.65   25.176   9.4232   41.062   15.218 -15.88621 17.89959 
1 1 1  -17   -2    7 o   73.858   6.7355  4537.16  797.293  4387.14  894.346  5118.04  1759.80   72.315   7.7526   75.044   14.995 -2.728928 16.88084 
1 1 1  -17   -2    8 o   64.236   11.863  3628.58  1189.39  3945.16  1749.79  3356.69  1621.62   65.036   16.559   60.118   16.255 4.918591 23.20400 
1 1 1  -17   -2    9 o  108.127   13.040 10256.92  2238.72  8456.06  2398.85 22410.83  6231.90   96.299   15.929  144.140   27.686 -47.84115 31.94097 
1 1 1  -17   -1    1 o  160.222   6.2721 21178.76  1628.51 21476.58  2080.07 20707.11  2617.62  160.448   7.9999  155.692   10.435 4.756165 13.14892 
1 1 1  -17   -1    2 o   38.332   7.7709  1265.32  466.191  1041.84  510.602  2384.93  1142.87   34.572   9.0191   51.165   13.564 -16.59253 16.28889 
1 1 1  -17   -1    3 o   88.568   7.2730  6554.65  1034.66  7543.88  1294.58  4805.47  1721.46   94.532   8.5431   72.116   15.209 22.41587 17.44404 
1 1 1  -17   -1    4 o   21.241   8.2690  244.733  409.504  205.705  436.216  534.437  1188.48   21.179   8.4450   33.780   13.771 -12.60156 16.15379 
1 1 1  -17   -1    5 o  137.648   10.474 16212.15  2318.73 16212.15  2318.73   0.0000   0.0000  137.648   10.474  ?   ?  0.000000 10.47358 
1 1 1  -17   -1    6 o   42.015   9.7410  1546.27  650.318  1546.27  650.318   0.0000   0.0000   42.015   9.7410  ?   ?  0.000000 9.741014 
1 1 1  -17   -1    7 o   64.807   6.8157  3505.66  705.076  3775.04  811.622  2676.95  1423.55   67.045   7.6047   53.969   15.475 13.07618 17.24289 
1 1 1  -17   -1    8 o   98.217   6.7328  7998.72  1065.15  8115.59  1226.00  7638.95  2151.08   98.579   7.7366   92.067   14.929 6.511932 16.81454 
1 1 1  -17   -1    9 o  133.481   12.295 15459.46  2629.61 12756.10  2814.70 34010.38  7373.32  119.369   14.873  180.472   25.958 -61.10275 29.91742 
1 1 1  -17    0    1 o   85.947   12.360  6512.88  1672.04  6512.88  1672.04   0.0000   0.0000   85.947   12.360  ?   ?  0.000000 12.36044 
1 1 1  -17    0    2 o   81.222   11.784  5788.96  1505.77  5788.96  1505.77   0.0000   0.0000   81.222   11.784  ?   ?  0.000000 11.78407 
1 1 1  -17    0    3 o   54.706   6.3348  2502.36  551.206  2344.72  618.720  3108.73  1213.47   52.617   7.4656   58.579   13.110 -5.961834 15.08689 
1 1 1  -17    0    4 o  122.647   6.0494 12403.49  1202.33 12259.95  1438.75 12735.83  2189.18  121.228   7.3585  121.285   11.267 -0.5793762E-01 13.45705 
1 1 1  -17    0    5 o   49.089   8.1517  2062.97  625.728  2367.95  724.057  1163.29  1243.61   52.448   8.8329   39.198   14.610 13.24936 17.07230 
1 1 1  -17    0    6 o   37.605   9.9987  1240.74  619.844  1240.74  619.844   0.0000   0.0000   37.605   9.9987  ?   ?  0.000000 9.998701 
1 1 1  -17    0    7 o  143.950   7.3901 17229.31  1718.12 17051.14  1836.58 18478.28  4862.62  142.910   7.9620  135.606   22.946 7.304214 24.28833 
1 1 1  -17    0    8 o  151.081   6.5253 18828.65  1597.59 18360.72  1944.69 19799.97  2801.85  148.267   8.1247  151.778   11.476 -3.510971 14.06110 
1 1 1  -17    0    9 o  113.953   13.132 11411.95  2380.57  9100.58  2516.81 31044.27  7335.01   99.708   16.127  169.625   27.636 -69.91743 31.99717 
1 1 1  -17    1    1 o  114.060   7.9348 10902.43  1457.50 11774.11  2059.14 10027.21  2063.31  116.816   11.007  107.058   12.106 9.758064 16.36178 
1 1 1  -17    1    2 o   89.118   11.122  6900.47  1571.23  6900.47  1571.23   0.0000   0.0000   89.118   11.122  ?   ?  0.000000 11.12175 
1 1 1  -17    1    3 o  115.941   12.268 11785.22  2269.91 11785.22  2269.91   0.0000   0.0000  115.941   12.268  ?   ?  0.000000 12.26773 
1 1 1  -17    1    4 o   73.354   6.9698  4500.55  818.558  4604.45  972.027  4247.20  1517.82   73.742   8.2770   68.100   14.213 5.642265 16.44737 
1 1 1  -17    1    5 o  186.820   6.9543 28946.09  2105.39 28783.52  2730.56 29184.43  3306.30  184.770   9.1194  184.025   11.139 0.7445374 14.39608 
1 1 1  -17    1    6 o   78.168   7.5091  5123.73  939.506  5714.89  1123.14  3746.11  1714.52   82.193   8.5577   62.918   16.582 19.27483 18.65987 
1 1 1  -17    1    7 o  104.896   9.2088  9309.72  1549.53  9309.72  1549.53   0.0000   0.0000  104.896   9.2088  ?   ?  0.000000 9.208757 
1 1 1  -17    1    8 o  151.640   6.9674 19022.26  1712.15 19230.01  2075.61 18579.91  3028.80  151.502   8.4884  145.790   12.955 5.711761 15.48816 
1 1 1  -17    1    9 o  200.742   10.545 34324.15  3418.29 35003.15  4814.94 33634.17  4853.69  197.724   15.142  193.203   15.637 4.521362 21.76670 
1 1 1  -17    2    1 o   99.802   10.235  8548.37  1631.88   0.0000   0.0000  8548.37  1631.88  ?   ?    99.802   10.235 0.000000 10.23484 
1 1 1  -17    2    2 o   56.773   14.334  2973.70  1318.99   0.0000   0.0000  2973.70  1318.99  ?   ?    56.773   14.334 0.000000 14.33411 
1 1 1  -17    2    4 o   71.942   13.335  4669.65  1497.35  4669.65  1497.35   0.0000   0.0000   71.942   13.335  ?   ?  0.000000 13.33455 
1 1 1  -17    2    5 o  169.258   7.5616 23856.56  2074.06 23612.71  2287.25 24984.79  4919.82  167.643   8.4463  161.229   19.208 6.414688 20.98315 
1 1 1  -17    2    6 o   35.932   15.544  150.744  1662.21   0.0000   0.0000  150.744  1662.21  ?   ?    35.932   15.544 0.000000 15.54354 
1 1 1  -17    2    7 o   96.463   9.5805  7912.22  1477.83  7912.22  1477.83   0.0000   0.0000   96.463   9.5805  ?   ?  0.000000 9.580509 
1 1 1  -17    2    8 o  107.507   7.0557  9607.50  1222.41  9563.06  1265.44 10227.74  4727.56  107.149   7.3319   94.090   28.528 13.05920 29.45471 
1 1 1  -17    2    9 o   64.955   7.7633  3557.12  800.980  3266.29  888.070  4825.56  1854.66   61.741   9.1532   71.802   16.311 -10.06079 18.70342 
1 1 1  -17    3    1 o   52.687   6.6369  2330.63  554.097  1818.43  634.544  3975.21  1137.02   45.807   8.8686   67.491   10.757 -21.68394 13.94156 
1 1 1  -17    3    2 o   87.905   10.316  6660.39  1441.59   0.0000   0.0000  6660.39  1441.59  ?   ?    87.905   10.316 0.000000 10.31594 
1 1 1  -17    3    3 o   65.010   24.352  4341.70  3463.53   0.0000   0.0000  4341.70  3463.53  ?   ?    65.010   24.352 0.000000 24.35155 
1 1 1  -17    3    4 o   52.283   14.038  2512.08  1214.48  2512.08  1214.48   0.0000   0.0000   52.283   14.038  ?   ?  0.000000 14.03828 
1 1 1  -17    3    5 o  179.846   13.472 28568.23  3897.75 28568.23  3897.75   0.0000   0.0000  179.846   13.472  ?   ?  0.000000 13.47172 
1 1 1  -17    3    6 f   63.648   7.3320  3402.36  742.422  3462.45  757.881  1974.49  3694.52   64.186   7.4232   55.840   23.637 8.346664 24.77518 
1 1 1  -17    3    7 o   37.016   10.469  1197.16  656.064  1134.38  708.281  1576.47  1740.94   36.244   11.054   45.346   17.203 -9.101864 20.44839 
1 1 1  -17    3    8 o   75.989   8.7936  4898.36  1062.86  4357.44  1088.91 15799.72  4888.38   71.282   9.6767  121.835   25.574 -50.55327 27.34351 
1 1 1  -17    4    1 o   63.801   6.6845  3402.48  680.853  3394.44  695.255  3590.56  3362.46   63.677   6.8450   61.458   23.759 2.219593 24.72530 
1 1 1  -17    4    2 o   64.838   6.9598  3522.20  719.844  3626.36  738.094  1493.76  3257.23   65.778   7.0333   51.844   22.079 13.93440 23.17254 
1 1 1  -17    4    3 o   69.270   8.1393  4059.63  896.249  4365.94  1282.41  3767.17  1253.07   70.412   11.646   64.987   12.350 5.424522 16.97514 
1 1 1  -17    4    4 o   65.689   24.840  4358.44  3622.14   0.0000   0.0000  4358.44  3622.14  ?   ?    65.689   24.840 0.000000 24.83970 
1 1 1  -17    4    6 o  143.527   12.055 17869.05  2777.79 17869.05  2777.79   0.0000   0.0000  143.527   12.055  ?   ?  0.000000 12.05458 
1 1 1  -17    4    7 o  111.129   9.6974 10499.25  1728.88 10499.25  1728.88   0.0000   0.0000  111.129   9.6974  ?   ?  0.000000 9.697358 
1 1 1  -17    4    8 f   91.987   7.8987  7103.75  1166.01  7486.37  1385.07  6172.86  2160.41   93.868   9.2245   80.841   17.029 13.02695 19.36671 
1 1 1  -17    5    1 o   73.946   14.752  4988.69  1705.76   0.0000   0.0000  4988.69  1705.76  ?   ?    73.946   14.752 0.000000 14.75175 
1 1 1  -17    5    2 o   33.718   7.8433  982.823  420.488  1027.46  460.770  760.515  1028.33   34.413   8.3478   34.199   13.162 0.2141113 15.58603 
1 1 1  -17    5    3 o   61.690   5.9479  3159.46  587.243  3121.57  669.822  3285.33  1220.86   61.067   6.8890   60.520   12.846 0.5473328 14.57637 
1 1 1  -17    5    4 o  111.631   10.567 10675.51  1888.78   0.0000   0.0000 10675.51  1888.78  ?   ?   111.631   10.567 0.000000 10.56670 
1 1 1  -17    5    5 o   71.880   26.692  5538.76  4143.45   0.0000   0.0000  5538.76  4143.45  ?   ?    71.880   26.692 0.000000 26.69168 
1 1 1  -17    5    6 o   96.839   11.497  8142.99  1768.90   0.0000   0.0000  8142.99  1768.90  ?   ?    96.839   11.497 0.000000 11.49654 
1 1 1  -17    5    7 f   78.858   7.4394  5211.99  939.464  5211.99  939.464   0.0000   0.0000   78.858   7.4394  ?   ?  0.000000 7.439450 
1 1 1  -17    6    1 o   83.345   7.2546  5793.87  970.054  5824.38  1133.22  5710.21  1876.48   83.118   8.5344   79.175   15.177 3.943161 17.41237 
1 1 1  -17    6    2 o   12.687   6.0156 -395.5990  331.867 -324.8946  341.858 -1552.4640  1382.81   13.496   6.3070   25.555   12.164 -12.05900 13.70201 
1 1 1  -17    6    3 o   72.640   6.0095  4370.82  701.055  4393.52  792.601  4289.21  1502.67   72.605   6.8163   68.893   13.938 3.711815 15.51566 
1 1 1  -17    6    4 o   47.969   6.9610  1941.30  525.311  1843.70  581.828  2371.68  1221.85   46.435   8.0222   51.004   14.239 -4.569637 16.34315 
1 1 1  -17    6    5 o  111.540   27.742 13995.76  4993.72   0.0000   0.0000 13995.76  4993.72  ?   ?   111.540   27.742 0.000000 27.74247 
1 1 1  -17    7    1 o   90.542   7.3925  6839.16  1075.21  5718.56  1219.20 10760.59  2280.72   82.028   9.3384  110.754   12.952 -28.72647 15.96745 
1 1 1  -17    7    2 o   54.714   7.7547  2534.41  668.328  1898.07  710.281  7448.78  1973.87   46.656   9.7102   91.415   13.750 -44.75866 16.83313 
1 1 1  -17    7    3 o  107.361   5.9773  9517.72  1035.81  8622.28  1161.62 12992.90  2288.41  101.780   7.0870  122.472   11.672 -20.69153 13.65469 
1 1 1  -16   -8    1 o  107.499   16.087 10427.18  2716.36 10775.41  2924.57  8239.43  7330.35  108.551   17.199   83.834   34.190 24.71619 38.27195 
1 1 1  -16   -8    2 o   62.692   19.660  3716.01  2222.66  4776.48  2352.35 -5113.6011  6787.73   70.495   19.784   54.257   26.122 16.23776 32.76837 
1 1 1  -16   -8    3 o   95.100   15.783  8163.24  2347.08  9044.67  2487.08  988.406  7095.77  100.150   15.852   65.635   29.971 34.51525 33.90483 
1 1 1  -16   -8    4 o   23.965   11.227 -994.1167  1094.80 -1245.4160  1559.94 -750.1905  1536.89   28.927   13.503   30.662   13.980 -1.734060 19.43653 
1 1 1  -16   -8    5 o   54.725   16.368  2732.69  1564.08  3135.13  1668.64 -180.0477  4489.13   58.291   16.766   53.634   24.232 4.656818 29.46674 
1 1 1  -16   -8    6 o  128.693   10.833 14097.50  2238.30 14019.51  2526.93 14381.60  4822.76  127.405   12.396  117.743   25.973 9.661156 28.77945 
1 1 1  -16   -8    8 o   21.474   8.5480  210.112  446.213  279.860  471.213 -395.3773  1388.37   22.782   8.8699   30.573   13.671 -7.790609 16.29647 
1 1 1  -16   -7    1 o   69.259   11.273  4174.43  1221.70  4109.28  1788.03  4231.47  1673.18   66.366   16.653   67.855   15.549 -1.489006 22.78355 
1 1 1  -16   -7    2 o   72.447   10.935  4547.38  1243.87  4931.93  1860.56  4236.60  1672.60   72.985   16.158   67.820   15.550 5.165024 22.42512 
1 1 1  -16   -7    3 o   32.661   14.014  123.653  1329.79  159.590  1431.53 -102.5514  3591.55   33.932   14.549   48.675   21.861 -14.74302 26.25980 
1 1 1  -16   -7    4 o   43.470   15.651  1529.09  1407.75  1622.48  1546.91  1078.94  3396.15   44.891   16.370   51.668   22.284 -6.776592 27.65054 
1 1 1  -16   -7    5 o   36.465   14.923  603.150  1402.49  603.150  1402.49   0.0000   0.0000   36.465   14.923  ?   ?  0.000000 14.92264 
1 1 1  -16   -7    6 o  145.499   12.966 18408.76  3025.12 18408.76  3025.12   0.0000   0.0000  145.499   12.966  ?   ?  0.000000 12.96583 
1 1 1  -16   -7    7 o   65.838   7.4428  3629.90  780.147  3696.86  797.906  2175.55  3718.40   66.420   7.5470   57.712   24.023 8.707794 25.18032 
1 1 1  -16   -7    8 o   41.928   13.277  1518.11  1011.36  1547.77  1649.81  1500.25  1280.10   45.063   16.821   42.798   14.971 2.265152 22.51840 
1 1 1  -16   -7    9 o  114.951   12.891 11498.44  2359.97   0.0000   0.0000 11498.44  2359.97  ?   ?   114.951   12.891 0.000000 12.89095 
1 1 1  -16   -6    1 o  124.227   10.642 13225.33  2121.69 13478.37  2309.83 11859.07  5367.21  124.823   11.550   98.592   30.491 26.23171 32.60553 
1 1 1  -16   -6    2 o   38.838   12.657  1291.24  914.563  1250.24  1358.80  1325.20  1236.59   40.741   15.254   40.681   14.666 0.5906296E-01 21.16100 
1 1 1  -16   -6    3 o   38.270   14.922  957.047  1335.12  1019.25  1450.74  612.825  3412.81   39.567   15.519   49.649   21.858 -10.08234 26.80710 
1 1 1  -16   -6    4 o  149.575   9.1224 18876.75  2200.60 18803.72  2507.75 19121.27  4588.98  148.338   10.500  139.671   20.918 8.667725 23.40585 
1 1 1  -16   -6    5 o   36.551   12.824  1073.63  939.591  1039.88  1299.79  1110.56  1359.80   38.643   14.816   39.613   15.162 -0.9700241 21.19868 
1 1 1  -16   -6    6 o  114.558   11.416 11355.12  2091.07 11199.25  2280.47 12178.33  5240.67  112.947   12.678  100.695   29.925 12.25272 32.50023 
1 1 1  -16   -6    7 o   45.708   15.314  1828.09  1335.82  1828.09  1335.82   0.0000   0.0000   45.708   15.314  ?   ?  0.000000 15.31364 
1 1 1  -16   -6    8 o   29.456   12.801 -43.3582  1137.80 -18.0470  1213.31 -227.9250  3276.37   30.518   13.241   46.541   20.893 -16.02367 24.73524 
1 1 1  -16   -6    9 o   51.151   8.0965  2223.35  648.789  2623.96  738.960  875.782  1355.30   55.548   8.4778   38.067   14.978 17.48040 17.21076 
1 1 1  -16   -6   10 o   85.736   9.6411  6238.53  1316.28  6928.02  2024.49  5733.62  1732.44   87.948   14.725   80.310   13.810 7.638420 20.18760 
1 1 1  -16   -6   11 o   31.553   13.861 -153.1411  1366.00   0.0000   0.0000 -153.1411  1366.00  ?   ?    31.553   13.861 0.000000 13.86150 
1 1 1  -16   -5    1 o  100.954   11.762  8827.01  1888.14  6520.59  4841.58  9240.71  2050.49   76.828   28.789  102.868   12.561 -26.03938 31.40986 
1 1 1  -16   -5    2 o   40.570   11.666  1444.30  808.008  1748.22  1155.74  1153.71  1130.09   44.648   14.199   38.685   14.009 5.963497 19.94636 
1 1 1  -16   -5    3 o   83.485   7.5794  5823.05  1014.24  6013.65  1479.29  5653.97  1393.29   83.409   11.230   80.987   10.892 2.422005 15.64451 
1 1 1  -16   -5    4 o  107.761   7.5443  9674.96  1309.15  9237.66  1836.93 10126.32  1866.24  103.651   11.109  108.772   10.727 -5.121269 15.44312 
1 1 1  -16   -5    5 o   58.697   7.6079  2904.85  706.636  2891.34  716.716  3375.22  4228.10   58.516   7.7488   63.056   25.869 -4.540489 27.00505 
1 1 1  -16   -5    6 o  142.600   7.7698 16968.64  1788.74 15743.43  2731.27 17888.81  2366.97  134.138   12.717  144.973   10.139 -10.83504 16.26389 
1 1 1  -16   -5    7 o   54.345   11.094  2608.53  944.004  3005.38  1438.13  2308.08  1251.32   56.867   15.279   50.221   14.541 6.646107 21.09231 
1 1 1  -16   -5    8 o   47.659   21.602 -284.6293  3601.36   0.0000   0.0000 -284.6293  3601.36  ?   ?    47.659   21.602 0.000000 21.60234 
1 1 1  -16   -5   10 o   42.283   8.3578  1537.71  552.379  1550.27  558.210  945.980  3831.56   42.446   8.4126   53.467   23.358 -11.02103 24.82705 
1 1 1  -16   -5   11 o   98.792   8.6530  8198.00  1371.34  9183.92  2138.24  7509.14  1787.32  102.334   13.202   92.947   12.158 9.386734 17.94682 
1 1 1  -16   -5   12 o   49.888   16.344  2220.94  1524.11   0.0000   0.0000  2220.94  1524.11  ?   ?    49.888   16.344 0.000000 16.34376 
1 1 1  -16   -4    1 o   37.196   13.687  1008.61  1084.88  1387.17  3611.44  971.062  1137.41   54.691   23.269   37.254   13.955 17.43715 27.13311 
1 1 1  -16   -4    2 o   51.729   13.777  2395.37  1175.52  1849.53  3277.33  2475.96  1259.31   55.071   22.706   52.490   14.380 2.580757 26.87630 
1 1 1  -16   -4    3 o   66.756   24.347  4192.55  3422.03  4192.55  3422.03   0.0000   0.0000   66.756   24.347  ?   ?  0.000000 24.34657 
1 1 1  -16   -4    4 o   97.167   8.9506  7933.37  1393.53  7933.37  1393.53   0.0000   0.0000   97.167   8.9506  ?   ?  0.000000 8.950585 
1 1 1  -16   -4    5 o   25.656   10.695  160.356  738.636  146.042  1008.99  176.884  1084.24   29.213   12.358   30.356   12.825 -1.143112 17.81035 
1 1 1  -16   -4    6 o   55.923   6.3909  2607.13  568.770  2232.94  630.997  4228.57  1313.49   51.325   7.8348   69.384   12.123 -18.05862 14.43452 
1 1 1  -16   -4    7 o   62.431   7.0050  3263.22  696.476  2872.20  806.017  4415.65  1383.74   57.957   8.8635   70.577   12.559 -12.61914 15.37176 
1 1 1  -16   -4    8 o   96.786   6.8502  7792.44  1067.48  7880.33  1381.17  7662.07  1682.24   96.471   8.9362   93.947   11.275 2.524055 14.38680 
1 1 1  -16   -4    9 o   71.346   12.459  4528.29  1388.08  4360.29  1484.98  5691.04  3906.62   69.369   13.696   72.001   26.051 -2.632500 29.43174 
1 1 1  -16   -4   10 o   57.773   14.272  3055.55  1328.34  3055.55  1328.34   0.0000   0.0000   57.773   14.272  ?   ?  0.000000 14.27179 
1 1 1  -16   -4   11 o   23.033   8.5949  344.457  430.663  375.463  432.746 -2852.8870  4394.47   23.514   8.6454   46.457   21.988 -22.94333 23.62667 
1 1 1  -16   -4   12 o   63.216   6.5028  3326.26  656.661  2696.77  719.206  6480.54  1609.94   56.419   8.0985   86.363   11.813 -29.94450 14.32251 
1 1 1  -16   -3    1 o   48.083   9.5036  1991.20  714.267  2091.28  1125.15  1923.64  924.427   48.587   13.699   46.745   12.107 1.842636 18.28220 
1 1 1  -16   -3    2 o   44.331   11.437  1721.88  827.054  1690.42  1129.38  1758.25  1214.52   44.308   14.030   45.246   14.573 -0.9377327 20.22917 
1 1 1  -16   -3    4 o  165.077   8.2225 22585.49  2199.63 22339.46  2974.61 22882.35  3267.48  162.173   11.391  163.430   12.431 -1.256683 16.86037 
1 1 1  -16   -3    5 o  132.922   7.8177 14669.56  1676.55 16737.95  2248.12 12077.87  2516.50  141.013   9.9007  117.815   13.420 23.19850 16.67715 
1 1 1  -16   -3    6 o   30.202   9.0727  770.872  479.789  710.553  528.550  1053.28  1143.66   29.527   9.6223   37.993   14.040 -8.466461 17.02083 
1 1 1  -16   -3    7 o   60.723   7.0242  3084.17  678.444  2819.99  798.545  3769.67  1286.33   57.500   8.8539   65.237   12.624 -7.736168 15.41933 
1 1 1  -16   -3    8 o   85.516   6.8152  6083.12  936.606  6121.67  972.325  5587.17  3487.59   85.706   7.0637   72.655   24.742 13.05053 25.73041 
1 1 1  -16   -3    9 o  127.573   5.9392 13410.15  1227.84 12911.14  1501.80 14416.17  2132.34  124.362   7.4868  129.831   10.218 -5.468430 12.66690 
1 1 1  -16   -3   10 o   72.320   14.305  4775.90  1617.17  4588.07  1701.83  6523.90  5191.67   70.268   15.373   74.577   29.324 -4.309006 33.10896 
1 1 1  -16   -3   11 f   66.108   14.239  3971.41  1480.32  3971.41  1480.32   0.0000   0.0000   66.108   14.239  ?   ?  0.000000 14.23867 
1 1 1  -16   -3   12 o   32.225   9.4221  890.414  523.120  913.481  524.918 -2458.1890  6324.41   32.595   9.4120   55.833   26.411 -23.23808 28.03835 
1 1 1  -16   -3   13 o   23.657   8.6539  386.071  432.809  428.588  462.313   84.509  1231.25   24.658   8.9555   31.323   13.463 -6.664972 16.16953 
1 1 1  -16   -2    1 o   44.867   13.674  1750.18  1084.10  1729.74  1149.73  1914.08  3255.21   44.806   14.153   55.751   22.765 -10.94501 26.80601 
1 1 1  -16   -2    2 f   48.595   7.5659  1992.23  576.424  1898.16  584.083  5509.25  3571.23   47.330   7.8933   74.761   25.039 -27.43100 26.25351 
1 1 1  -16   -2    3 o   40.245   6.9719  1369.56  438.219  1295.68  480.729  1732.75  1065.85   38.925   7.8911   44.621   13.549 -5.695755 15.67962 
1 1 1  -16   -2    4 o  113.301   5.7834 10542.63  1058.33 10931.75  1300.01  9777.94  1822.41  115.022   7.0079  107.413   10.608 7.608788 12.71399 
1 1 1  -16   -2    5 o   31.822   9.0872  864.751  491.842  791.255  537.768  1240.74  1216.34   30.846   9.6701   40.291   14.542 -9.445351 17.46410 
1 1 1  -16   -2    6 o  116.138   7.2957 11175.30  1366.11 11619.92  1787.36 10550.66  2118.51  117.567   9.4615  110.789   11.991 6.778664 15.27450 
1 1 1  -16   -2    7 o   75.739   7.0396  4773.30  854.137  5129.35  1043.74  4051.47  1486.14   78.124   8.3748   67.166   14.103 10.95823 16.40202 
1 1 1  -16   -2    8 o   28.620   8.7294  689.715  441.704  733.184  481.963  461.652  1103.96   29.542   9.1372   32.552   13.271 -3.010479 16.11244 
1 1 1  -16   -2    9 o   23.555   8.7514  370.078  445.533  359.854  447.478  1538.58  4783.80   23.436   8.7580   57.737   25.625 -34.30124 27.08048 
1 1 1  -16   -2   10 o   86.282   6.2449  6178.88  867.280  5967.84  988.635  6883.71  1806.71   84.423   7.2981   87.798   13.099 -3.374931 14.99506 
1 1 1  -16   -2   11 o  110.574   12.211 10692.20  2151.49 10456.71  2312.14 12212.27  5874.39  108.527   13.434   97.170   32.099 11.35702 34.79672 
1 1 1  -16   -2   12 o   59.206   7.8595  2960.94  735.445  2960.94  735.445   0.0000   0.0000   59.206   7.8595  ?   ?  0.000000 7.859517 
1 1 1  -16   -2   13 o   92.404   13.847  7608.15  2009.65  6368.13  2125.61 18052.29  6168.86   82.928   16.398  124.243   30.794 -41.31570 34.88815 
1 1 1  -16   -1    1 o   46.589   13.243  1911.07  1047.12   0.0000   0.0000  1911.07  1047.12  ?   ?    46.589   13.243 0.000000 13.24350 
1 1 1  -16   -1    2 o  119.974   9.7878 12100.06  1886.36 11814.87  2136.77 13107.39  4015.79  117.828   11.330  117.112   21.967 0.7167358 24.71679 
1 1 1  -16   -1    3 f   33.650   12.676  751.198  941.078  750.502  1000.31  756.555  2775.97   34.195   13.024   48.007   20.413 -13.81226 24.21389 
1 1 1  -16   -1    4 o  108.926   8.4023  9892.61  1471.69 10703.21  1660.71  6927.42  3176.25  113.037   9.1443   83.938   22.772 29.09979 24.53964 
1 1 1  -16   -1    5 o   87.786   6.6421  6371.23  937.908  6192.03  1202.67  6649.38  1498.36   85.906   8.7617   88.344   10.683 -2.438148 13.81650 
1 1 1  -16   -1    6 o  195.276   9.3427 31833.83  2956.49 33041.28  4068.68 30483.04  4303.40  196.021   12.880  186.997   14.310 9.023468 19.25262 
1 1 1  -16   -1    7 o   37.280   9.1871  1205.89  551.446  1106.88  609.568  1652.04  1294.01   35.778   10.082   44.300   15.071 -8.522053 18.13206 
1 1 1  -16   -1    8 o  101.139   5.7292  8424.97  935.152  7943.96  1097.60  9698.81  1786.20   97.819   6.9697  106.606   10.475 -8.786667 12.58147 
1 1 1  -16   -1    9 o   33.565   8.8489  980.031  488.165  1016.71  521.798  722.709  1382.09   34.166   9.2135   36.878   14.917 -2.711868 17.53306 
1 1 1  -16   -1   10 o   99.480   6.9205  8249.41  1108.70  8095.73  1138.35 11085.53  4890.26   98.438   7.1856   95.202   29.048 3.236290 29.92329 
1 1 1  -16   -1   11 o  133.220   11.209 15343.34  2397.37 16263.10  2808.16 12871.24  4603.80  135.817   12.914  107.282   26.610 28.53487 29.57829 
1 1 1  -16   -1   12 f  119.448   11.939 12376.01  2280.09 12925.13  2525.85  9958.98  5299.26  121.331   13.052   90.565   30.500 30.76589 33.17525 
1 1 1  -16   -1   13 o   75.655   7.5228  4795.51  910.076  4398.23  919.714 23451.56  6302.50   72.272   7.9863  147.028   27.462 -74.75653 28.59941 
1 1 1  -16    0    1 o  112.713   5.8169 10435.50  1058.87 10660.52  1262.83  9902.72  1943.17  113.617   6.8913  107.794   11.292 5.823265 13.22838 
1 1 1  -16    0    2 o  151.570   7.1652 18933.46  1759.93 19952.46  2646.75 18125.83  2356.32  153.687   10.694  146.851   9.9604 6.836411 14.61398 
1 1 1  -16    0    3 o  143.132   17.359 18457.33  3944.03   0.0000   0.0000 18457.33  3944.03  ?   ?   143.132   17.359 0.000000 17.35895 
1 1 1  -16    0    4 o   75.771   25.064  5741.88  3581.13   0.0000   0.0000  5741.88  3581.13  ?   ?    75.771   25.064 0.000000 25.06380 
1 1 1  -16    0    5 o   59.552   6.7972  2954.56  644.216  2937.52  658.130  3344.89  3149.58   59.335   6.9778   62.057   23.226 -2.721478 24.25181 
1 1 1  -16    0    6 o   79.687   5.9060  5235.12  757.236  5792.67  903.648  3920.42  1387.62   83.639   6.7239   66.513   13.338 17.12643 14.93709 
1 1 1  -16    0    7 o  105.180   7.4460  9191.26  1260.93  9917.61  1584.54  7937.08  2082.14  108.635   9.0841   94.803   13.972 13.83179 16.66522 
1 1 1  -16    0    8 o  197.534   9.1389 32696.23  2925.45 30397.84  3967.88 35433.63  4330.27  186.788   13.193  201.576   13.332 -14.78754 18.75617 
1 1 1  -16    0    9 o  152.609   6.3817 19232.94  1578.25 17218.14  1685.21 33610.25  4501.71  143.832   7.2534  193.997   14.423 -50.16542 16.14381 
1 1 1  -16    0   10 f   72.759   7.8969  4473.62  916.157  4602.95  940.258  2047.38  4072.54   73.778   7.9922   56.258   24.333 17.52021 25.61173 
1 1 1  -16    0   11 o  187.462   8.0708 29395.54  2451.80 28408.92  2685.73 34330.57  6006.67  183.568   9.0284  187.463   20.085 -3.894897 22.02111 
1 1 1  -16    0   12 o  125.455   11.992 13667.50  2408.22 14012.13  2673.42 12184.41  5545.95  126.107   13.282   99.545   31.029 26.56179 33.75235 
1 1 1  -16    0   13 o  115.882   7.5500 11202.31  1410.07 10501.62  1431.08 34544.49  8259.79  112.017   7.9349  173.452   30.499 -61.43535 31.51419 
1 1 1  -16    1    1 o   64.051   5.1009  3373.63  525.060  2684.10  598.672  5671.72  1092.93   56.771   6.6323   82.334   8.3049 -25.56223 10.62822 
1 1 1  -16    1    2 o   65.327   6.8159  3548.25  710.928  3724.80  851.432  3141.77  1291.93   66.625   8.0491   59.335   13.711 7.290249 15.89938 
1 1 1  -16    1    3 o  102.449   6.2697  8648.96  1035.90  7753.91  1368.00  9852.01  1586.01   96.167   8.8785  108.395   9.1136 -12.22884 12.72337 
1 1 1  -16    1    4 o   61.069   22.746  3229.27  3013.43   0.0000   0.0000  3229.27  3013.43  ?   ?    61.069   22.746 0.000000 22.74582 
1 1 1  -16    1    5 o   94.305   9.7895  7515.03  1474.27  7686.50  1643.12  6807.00  3338.84   94.941   10.876   82.419   23.720 12.52168 26.09417 
1 1 1  -16    1    6 o   16.309   6.7834   52.884  296.172   23.153  314.526  285.552  879.872   16.359   6.9093   28.705   11.792 -12.34546 13.66683 
1 1 1  -16    1    7 o  131.660   6.9939 14345.18  1486.85 14441.56  1602.69 13749.85  3983.19  131.885   7.5302  119.297   21.390 12.58804 22.67629 
1 1 1  -16    1    8 o   36.632   10.209  1169.70  628.674  1124.47  685.193  1410.42  1580.77   36.089   10.842   43.421   16.412 -7.332249 19.66997 
1 1 1  -16    1    9 o   50.933   16.775  2388.79  1604.89   0.0000   0.0000  2388.79  1604.89  ?   ?    50.933   16.775 0.000000 16.77540 
1 1 1  -16    1   10 o  146.355   8.0479 17996.71  1901.40 18001.85  2934.95 17992.99  2496.02  142.553   12.843  144.358   10.747 -1.804764 16.74588 
1 1 1  -16    1   11 f   90.127   7.3714  6800.79  1067.19  6756.68  1085.12  8102.48  5895.05   89.770   7.5287   79.107   31.202 10.66297 32.09718 
1 1 1  -16    1   12 o   98.298   13.072  8543.24  2030.73  8759.15  2116.90  6051.71  7191.11   99.277   13.509   74.448   32.267 24.82848 34.98091 
1 1 1  -16    1   13 f   26.933   9.9787  498.241  578.472  443.394  579.852 11978.03  8388.93   26.268   9.9372   88.614   36.407 -62.34611 37.73857 
1 1 1  -16    2    1 o  109.478   9.0264 10038.86  1587.11 10038.86  1587.11   0.0000   0.0000  109.478   9.0264  ?   ?  0.000000 9.026381 
1 1 1  -16    2    2 f   83.038   6.3563  5695.52  848.839  5676.40  1087.91  5725.27  1357.11   82.365   8.2621   81.963   10.456 0.4021149 13.32603 
1 1 1  -16    2    3 o   92.100   5.5402  6969.54  823.026  6778.35  969.869  7461.43  1555.69   90.545   6.6565   93.723   10.419 -3.177414 12.36404 
1 1 1  -16    2    4 o   41.119   7.4060  1436.20  475.342  1338.11  542.284  1761.57  987.617   39.388   8.7256   44.768   12.905 -5.379829 15.57822 
1 1 1  -16    2    5 o   43.248   13.201  1627.67  1009.89  1606.27  1067.27  1810.75  3122.13   43.153   13.636   54.256   22.241 -11.10340 26.08870 
1 1 1  -16    2    6 o   60.217   11.220  3159.70  1054.57  3102.08  1111.84  3676.15  3328.84   59.395   11.965   63.706   23.871 -4.310955 26.70208 
1 1 1  -16    2    7 o  112.844   7.0652 10561.97  1285.48 10561.97  1285.48   0.0000   0.0000  112.844   7.0652  ?   ?  0.000000 7.065224 
1 1 1  -16    2    8 o   61.746   8.1281  3229.96  793.546  3543.43  915.350  2281.64  1592.10   64.412   9.0164   50.269   16.716 14.14336 18.99244 
1 1 1  -16    2    9 o  126.609   7.9215 13454.56  1617.10 14675.07  2106.07 11701.41  2524.13  130.926   10.002  114.007   13.953 16.91916 17.16800 
1 1 1  -16    2   10 o   21.578   8.3005  273.143  408.818  280.327  429.069  202.383  1346.58   22.000   8.4922   32.925   14.114 -10.92520 16.47152 
1 1 1  -16    2   11 o  144.156   8.5122 17485.88  1979.70 18322.81  2911.91 16766.57  2699.56  144.508   12.559  138.540   12.147 5.967438 17.47257 
1 1 1  -16    2   12 o   69.022   32.223  2517.57  8889.43   0.0000   0.0000  2517.57  8889.43  ?   ?    69.022   32.223 0.000000 32.22313 
1 1 1  -16    3    1 o   31.831   7.8820  870.609  404.436  675.116  441.772  1882.71  1005.18   28.456   8.7391   46.205   12.920 -17.74937 15.59830 
1 1 1  -16    3    2 o  147.576   10.637 18409.36  2526.83 18409.36  2526.83   0.0000   0.0000  147.576   10.637  ?   ?  0.000000 10.63717 
1 1 1  -16    3    3 o   43.273   7.1946  1583.28  486.810  1574.56  493.555  1895.77  2954.91   43.119   7.3253   53.970   21.818 -10.85029 23.01513 
1 1 1  -16    3    4 o   98.386   7.1908  8025.85  1138.54  7638.55  1650.86  8377.16  1572.29   94.559   10.978   99.549   9.8767 -4.989258 14.76671 
1 1 1  -16    3    5 o  137.606   11.824 16222.92  2611.05   0.0000   0.0000 16222.92  2611.05  ?   ?   137.606   11.824 0.000000 11.82392 
1 1 1  -16    3    6 o  125.746   9.2708 13305.92  1875.83 13636.19  2194.87 12411.09  3612.78  126.472   10.813  113.941   20.311 12.53162 23.01002 
1 1 1  -16    3    7 o  163.914   7.2460 22261.55  1924.73 21215.90  2885.18 23100.07  2583.68  157.132   11.408  165.294   9.6878 -8.162567 14.96679 
1 1 1  -16    3    8 o   40.683   8.0856  1429.01  514.291  1369.19  552.377  1818.48  1409.45   39.624   8.8284   45.572   15.722 -5.947742 18.03137 
1 1 1  -16    3    9 o  141.805   7.8218 16878.86  1790.50 15839.66  2321.42 18404.94  2813.15  135.363   10.669  144.690   12.109 -9.327698 16.13879 
1 1 1  -16    3   10 o   25.412   9.4177  444.014  515.313  428.852  563.513  521.446  1273.43   25.807   9.7881   34.292   14.148 -8.485405 17.20375 
1 1 1  -16    3   11 o   34.565   9.6487  1041.47  561.088  1020.95  598.776  1189.31  1606.89   34.312   10.094   41.694   16.339 -7.381397 19.20536 
1 1 1  -16    3   12 o   87.114   12.076  6670.25  1658.94  6971.77  2313.73  6351.26  2379.84   85.851   17.230   80.932   18.543 4.919701 25.31235 
1 1 1  -16    4    3 o   41.529   13.035  1483.11  976.799  1483.11  976.799   0.0000   0.0000   41.529   13.035  ?   ?  0.000000 13.03491 
1 1 1  -16    4    4 o   94.293   6.5328  7350.78  992.086  7350.78  992.086   0.0000   0.0000   94.293   6.5328  ?   ?  0.000000 6.532766 
1 1 1  -16    4    5 o   87.190   5.4788  6255.91  770.175  6578.38  924.267  5523.32  1393.10   89.160   6.4402   80.031   11.035 9.128723 12.77689 
1 1 1  -16    4    6 o  189.886   13.665 31665.63  4176.93 31665.63  4176.93   0.0000   0.0000  189.886   13.665  ?   ?  0.000000 13.66537 
1 1 1  -16    4    7 o   53.263   8.2823  2424.91  691.656  2349.30  705.282  4325.06  3535.73   52.299   8.6223   65.093   24.559 -12.79453 26.02867 
1 1 1  -16    4    8 o   73.405   7.2332  4528.27  849.247  4685.25  1021.20  4176.27  1529.20   74.117   8.6659   67.080   14.491 7.037163 16.88445 
1 1 1  -16    4    9 o  111.587   7.0981 10406.14  1276.88  8562.11  1549.85 14302.59  2252.89   99.854   9.7003  128.340   10.937 -28.48602 14.61874 
1 1 1  -16    4   10 o  105.270   6.4731  9197.74  1098.90  9373.33  1581.36  9033.75  1528.18  104.918   9.4006  103.066   9.2480 1.851456 13.18695 
1 1 1  -16    4   11 o   73.280   7.3519  4504.21  861.283  4602.62  960.083  4098.52  1949.29   73.796   8.1650   65.097   17.914 8.699646 19.68738 
1 1 1  -16    5    1 o   48.526   9.1549  2024.08  693.519  1477.27  979.508  2573.75  982.064   41.462   13.059   54.155   11.543 -12.69316 17.42967 
1 1 1  -16    5    2 f   33.484   12.738  729.067  956.182   0.0000   0.0000  729.067  956.182  ?   ?    33.484   12.738 0.000000 12.73825 
1 1 1  -16    5    3 o   26.513   11.398   8.1756  882.891   0.0000   0.0000   8.1756  882.891  ?   ?    26.513   11.398 0.000000 11.39828 
1 1 1  -16    5    4 o   43.962   6.6386  1627.56  458.210  1547.32  504.094  2009.12  1099.24   42.611   7.5779   47.369   13.603 -4.758808 15.57166 
1 1 1  -16    5    5 o   69.651   8.3310  4102.30  921.668  4102.30  921.668   0.0000   0.0000   69.651   8.3310  ?   ?  0.000000 8.331006 
1 1 1  -16    5    6 o  139.540   9.5980 16559.51  2157.19 15128.02  2487.90 20895.78  4330.09  131.796   11.773  148.085   18.444 -16.28970 21.88052 
1 1 1  -16    5    8 o  154.434   6.6969 19805.79  1676.01 20007.66  2026.98 19369.46  2979.96  154.136   8.1439  147.887   12.553 6.249008 14.96325 
1 1 1  -16    5    9 o   30.418   9.9514  768.498  565.119  743.226  619.198  894.512  1382.68   30.423   10.425   37.903   15.060 -7.479656 18.31602 
1 1 1  -16    5   10 o   62.270   8.4134  3301.14  827.265  3301.14  827.265   0.0000   0.0000   62.270   8.4134  ?   ?  0.000000 8.413437 
1 1 1  -16    5   11 o   45.276   6.7889  1733.78  482.748  1994.99  749.294  1548.41  631.211   47.639   10.023   42.008   9.4954 5.630623 13.80690 
1 1 1  -16    6    1 o   53.910   5.7233  2411.16  492.352  2369.16  569.830  2534.88  977.988   53.189   6.7640   53.591   11.598 -0.4015045 13.42617 
1 1 1  -16    6    2 o   41.095   7.5712  1441.94  485.630  1340.38  557.813  1759.96  987.059   39.287   8.9602   44.518   12.921 -5.231190 15.72411 
1 1 1  -16    6    3 f   75.125   11.518  4926.48  1357.49   0.0000   0.0000  4926.48  1357.49  ?   ?    75.125   11.518 0.000000 11.51795 
1 1 1  -16    6    4 o  112.236   9.4724 10703.15  1706.75   0.0000   0.0000 10703.15  1706.75  ?   ?   112.236   9.4724 0.000000 9.472408 
1 1 1  -16    6    5 o   32.104   8.3042  896.611  435.280  851.481  494.791  1051.10  915.448   31.393   9.1590   36.005   12.657 -4.611805 15.62304 
1 1 1  -16    6    8 o  201.339   14.772 36652.25  4786.12 36652.25  4786.12   0.0000   0.0000  201.339   14.772  ?   ?  0.000000 14.77208 
1 1 1  -16    6    9 f   70.511   8.1162  4206.50  910.479  4865.47  1086.74  2654.79  1667.63   75.522   9.0605   53.259   17.068 22.26351 19.32413 
1 1 1  -16    6   10 o   68.888   5.8213  3936.55  643.776  4874.69  905.844  2979.14  915.100   76.188   7.4314   58.485   10.016 17.70316 12.47144 
1 1 1  -16    7    1 o   85.044   6.2437  5997.74  854.477  6240.53  897.655  3654.62  2788.63   86.696   6.4352   61.217   22.029 25.47848 22.95004 
1 1 1  -16    7    2 o   38.117   6.7769  1237.27  403.265  1312.50  449.586  927.604  912.178   39.137   7.3589   34.756   12.586 4.381023 14.57957 
1 1 1  -16    7    3 o   32.033   8.2728  892.438  432.448  960.521  481.700  609.656  981.717   33.184   8.8102   32.258   12.730 0.9256325 15.48128 
1 1 1  -16    7    4 o  114.583   5.4657 10809.20  1014.91 10379.87  1241.91 11672.39  1760.96  111.565   6.9031  116.971   9.3686 -5.406372 11.63720 
1 1 1  -16    7    5 o   91.624   11.078  7342.15  1611.38   0.0000   0.0000  7342.15  1611.38  ?   ?    91.624   11.078 0.000000 11.07756 
1 1 1  -16    7    6 f   35.927   14.141  820.511  1208.60   0.0000   0.0000  820.511  1208.60  ?   ?    35.927   14.141 0.000000 14.14146 
1 1 1  -16    7    8 f   71.275   14.756  4678.75  1648.20  4678.75  1648.20   0.0000   0.0000   71.275   14.756  ?   ?  0.000000 14.75571 
1 1 1  -16    7    9 o   60.055   9.9789  3137.69  937.077  3137.69  937.077   0.0000   0.0000   60.055   9.9789  ?   ?  0.000000 9.978923 
1 1 1  -16    8    1 o   25.590   7.9706  547.099  366.022  545.651  367.611  713.543  3941.12   25.573   7.9916   51.549   23.044 -25.97607 24.38997 
1 1 1  -16    8    2 o  106.457   5.6578  9362.60  972.568  9114.46  1152.97  9974.70  1810.84  104.571   6.8415  107.430   10.537 -2.859146 12.56336 
1 1 1  -16    8    3 o   18.011   7.5000   71.684  362.646   61.171  378.810  187.045  1254.85   18.225   7.6337   31.913   13.651 -13.68779 15.64005 
1 1 1  -16    8    4 o  110.053   7.0589 10105.12  1252.28 10105.12  1252.28   0.0000   0.0000  110.053   7.0589  ?   ?  0.000000 7.058896 
1 1 1  -16    8    5 o  102.493   9.0701  8915.38  1490.92  8915.38  1490.92   0.0000   0.0000  102.493   9.0701  ?   ?  0.000000 9.070051 
1 1 1  -16    8    6 o   54.576   7.6118  2524.04  654.884   0.0000   0.0000  2524.04  654.884  ?   ?    54.576   7.6118 0.000000 7.611825 
1 1 1  -16    8    7 o   36.740   9.5203  1184.06  571.443   0.0000   0.0000  1184.06  571.443  ?   ?    36.740   9.5203 0.000000 9.520349 
1 1 1  -16    9    1 o   38.348   13.748  1169.36  1085.12  1279.58  1116.95 -682.0730  4577.96   39.582   13.974   51.339   23.675 -11.75737 27.49095 
1 1 1  -16    9    2 o  120.558   6.8064 12065.82  1324.31 11246.95  1774.39 13095.56  1989.78  115.025   9.6071  123.940   9.9918 -8.915497 13.86119 
1 1 1  -16    9    3 o   35.724   14.580  615.493  1334.17   0.0000   0.0000  615.493  1334.17  ?   ?    35.724   14.580 0.000000 14.57955 
1 1 1  -16    9    4 o   73.113   9.5997  4584.30  1109.89  4241.08  1479.20  5026.49  1678.96   68.361   13.827   74.219   14.479 -5.858055 20.02120 
1 1 1  -16    9    5 o   61.745   5.0276  3146.49  498.691  3348.01  719.779  2960.46  691.577   63.133   7.1620   59.262   7.3596 3.870964 10.26934 
1 1 1  -16    9    6 o   20.711   7.7661  274.128  352.449  640.673  1261.26  243.081  367.072   35.127   14.236   20.474   7.8678 14.65299 16.26519 
1 1 1  -16   10    1 o  125.666   11.269 13609.46  2270.45 12761.29  2543.78 16932.18  5034.83  120.299   13.269  126.514   25.440 -6.214828 28.69237 
1 1 1  -16   10    2 o   77.985   7.5631  5100.33  943.779  3710.35  1089.57  9276.78  1888.66   65.271   10.670  103.411   11.463 -38.14017 15.66025 
1 1 1  -16   10    3 o  102.513   7.5667  8790.26  1248.13  8172.07  1507.69 10136.63  2225.00   97.883   9.6296  106.963   13.111 -9.080299 16.26720 
1 1 1  -15  -11    4 o   28.857   13.585 -1503.4890  1637.18   0.0000   0.0000 -1503.4890  1637.18  ?   ?    28.857   13.585 0.000000 13.58535 
1 1 1  -15  -10    1 f  114.355   10.930 11160.93  2000.82 11663.05  2196.18  8709.25  4852.86  116.441   11.802   88.112   29.178 28.32957 31.47452 
1 1 1  -15  -10    2 f   26.431   11.836 -357.9665  1044.70 -679.0681  1513.07 -65.4311  1444.20   30.685   13.945   32.939   14.367 -2.254841 20.02151 
1 1 1  -15  -10    3 f   42.454   15.474  1402.08  1382.07  616.240  3295.79  1569.76  1522.40   49.897   21.735   44.557   16.241 5.340569 27.13237 
1 1 1  -15  -10    4 o   38.489   15.746  684.585  1560.92  967.647  1689.51 -965.4677  4079.15   41.301   16.568   49.386   22.616 -8.085266 28.03534 
1 1 1  -15  -10    5 o   58.171   24.435  2088.17  3899.50   0.0000   0.0000  2088.17  3899.50  ?   ?    58.171   24.435 0.000000 24.43499 
1 1 1  -15  -10    6 o   32.039   13.266  345.311  1125.30 -1751.7460  3414.32  600.862  1191.90   43.429   20.173   34.632   13.907 8.797489 24.50212 
1 1 1  -15  -10    7 o   45.550   21.552 -3012.9431  4215.48 -3012.9431  4215.48   0.0000   0.0000   45.550   21.552  ?   ?  0.000000 21.55191 
1 1 1  -15  -10    9 o   99.925   33.104 12168.32  6246.34 12168.32  6246.34   0.0000   0.0000   99.925   33.104  ?   ?  0.000000 33.10394 
1 1 1  -15   -9    1 o  132.066   13.387 15382.04  2825.47 15382.04  2825.47   0.0000   0.0000  132.066   13.387  ?   ?  0.000000 13.38704 
1 1 1  -15   -9    2 o  172.497   13.763 26289.31  3815.21 26289.31  3815.21   0.0000   0.0000  172.497   13.763  ?   ?  0.000000 13.76294 
1 1 1  -15   -9    3 o   61.759   15.318  3536.88  1525.63  3422.19  1659.29  4163.96  3879.91   60.305   16.500   65.305   25.444 -5.000118 30.32630 
1 1 1  -15   -9    4 o   45.433   15.175  1808.84  1311.72  1853.33  1403.65  1502.15  3685.06   46.101   15.696   54.048   23.262 -7.947506 28.06243 
1 1 1  -15   -9    5 o   44.793   15.300  1731.66  1333.64  1731.66  1333.64   0.0000   0.0000   44.793   15.300  ?   ?  0.000000 15.29966 
1 1 1  -15   -9    7 o   52.863   22.089  1693.78  3160.86   0.0000   0.0000  1693.78  3160.86  ?   ?    52.863   22.089 0.000000 22.08858 
1 1 1  -15   -9    8 o   29.739   13.435 -534.3993  1379.71 -534.3993  1379.71   0.0000   0.0000   29.739   13.435  ?   ?  0.000000 13.43504 
1 1 1  -15   -9   11 o   54.706   8.7900  2551.90  752.867  2551.90  752.867   0.0000   0.0000   54.706   8.7900  ?   ?  0.000000 8.790015 
1 1 1  -15   -8    1 o  142.212   7.3200 16783.56  1681.23 17051.59  2323.23 16488.88  2436.00  141.804   10.178  138.981   10.903 2.822922 14.91544 
1 1 1  -15   -8    2 o  120.462   7.3424 12046.48  1426.49 11990.56  1952.74 12110.47  2088.86  118.858   10.238  119.072   10.948 -0.2146378 14.98923 
1 1 1  -15   -8    3 o  164.393   7.1294 22325.13  1899.29 21637.99  2624.98 23080.09  2751.48  159.978   10.178  165.136   10.334 -5.158401 14.50464 
1 1 1  -15   -8    4 o   47.638   13.662  2026.34  1109.36  1976.87  1187.30  2366.48  3113.20   47.157   14.296   56.299   22.523 -9.141991 26.67691 
1 1 1  -15   -8    5 o   31.289   13.140  245.744  1127.29  306.244  1211.77 -143.3331  3072.97   32.638   13.660   45.777   20.414 -13.13924 24.56299 
1 1 1  -15   -8    6 o  134.775   9.8777 15384.40  2142.33 15386.14  2582.47 15380.58  3836.52  133.377   12.079  127.650   19.136 5.727379 22.62967 
1 1 1  -15   -8    8 o   51.138   21.771  1327.81  3164.69   0.0000   0.0000  1327.81  3164.69  ?   ?    51.138   21.771 0.000000 21.77087 
1 1 1  -15   -8    9 o   17.205   7.2725   28.378  348.932   28.378  348.932   0.0000   0.0000   17.205   7.2725  ?   ?  0.000000 7.272468 
1 1 1  -15   -8   10 o   57.444   7.0896  2768.05  645.961  2768.05  645.961   0.0000   0.0000   57.444   7.0896  ?   ?  0.000000 7.089598 
1 1 1  -15   -8   11 o   68.391   8.5679  3951.28  928.746  3951.28  928.746   0.0000   0.0000   68.391   8.5679  ?   ?  0.000000 8.567939 
1 1 1  -15   -8   12 o   48.232   9.2417  2004.96  696.055  2004.96  696.055   0.0000   0.0000   48.232   9.2417  ?   ?  0.000000 9.241731 
1 1 1  -15   -7    1 o   69.884   8.8291  4117.51  977.571  4000.25  1319.97  4259.96  1454.84   67.613   12.508   69.475   13.408 -1.862228 18.33605 
1 1 1  -15   -7    2 o   93.669   7.4693  7281.18  1124.36  6845.77  1469.79  7895.45  1745.77   89.867   10.277   96.107   11.434 -6.240013 15.37373 
1 1 1  -15   -7    3 o  153.611   6.9891 19421.14  1739.80 18155.24  2367.83 20906.48  2564.86  147.025   9.9975  157.768   10.085 -10.74295 14.20046 
1 1 1  -15   -7    4 o   28.894   11.392  431.400  785.539  391.798  1091.26  473.990  1131.69   32.145   13.160   33.208   13.475 -1.062645 18.83520 
1 1 1  -15   -7    5 o   26.922   10.927  282.798  744.324  307.083  1210.71  268.043  943.740   32.839   13.692   29.420   12.162 3.418865 18.31343 
1 1 1  -15   -7    6 o  123.289   9.0604 12723.83  1797.52 13053.21  2088.84 11783.85  3528.74  124.223   10.474  111.954   20.193 12.26892 22.74793 
1 1 1  -15   -7    7 o  142.185   7.5826 16763.88  1740.84 18855.19  2780.38 15415.42  2232.62  148.578   11.641  135.042   10.279 13.53632 15.52971 
1 1 1  -15   -7    8 o   98.294   10.495  8242.31  1645.93  8054.94  1871.78  8881.25  3456.49   96.295   12.274   94.021   22.899 2.274063 25.98064 
1 1 1  -15   -7    9 o   91.500   23.125  8613.01  3430.46   0.0000   0.0000  8613.01  3430.46  ?   ?    91.500   23.125 0.000000 23.12478 
1 1 1  -15   -7   11 f   39.988   8.1837  1379.41  512.456  1379.41  512.456   0.0000   0.0000   39.988   8.1837  ?   ?  0.000000 8.183684 
1 1 1  -15   -7   12 o   29.282   9.4035  706.227  505.967  706.227  505.967   0.0000   0.0000   29.282   9.4035  ?   ?  0.000000 9.403473 
1 1 1  -15   -7   13 o   40.988   9.7382  1464.25  637.260  1464.25  637.260   0.0000   0.0000   40.988   9.7382  ?   ?  0.000000 9.738224 
1 1 1  -15   -6    1 o   34.489   14.314  380.912  1314.67   0.0000   0.0000  380.912  1314.67  ?   ?    34.489   14.314 0.000000 14.31391 
1 1 1  -15   -6    2 o   53.165   15.934  2526.48  1481.13   0.0000   0.0000  2526.48  1481.13  ?   ?    53.165   15.934 0.000000 15.93382 
1 1 1  -15   -6    3 o   49.304   15.243  2137.89  1341.44   0.0000   0.0000  2137.89  1341.44  ?   ?    49.304   15.243 0.000000 15.24279 
1 1 1  -15   -6    4 o   82.326   7.7663  5644.45  1023.87  5434.08  1440.31  5859.34  1455.76   79.504   11.514   82.754   11.138 -3.250198 16.02005 
1 1 1  -15   -6    5 o  117.469   6.7553 11379.45  1280.53 11229.84  1789.95 11536.28  1832.69  115.658   9.6379  117.192   9.7384 -1.534576 13.70124 
1 1 1  -15   -6    6 o  107.840   7.7400  9648.87  1343.62  9936.03  2080.12  9443.29  1760.07  107.659   12.135  105.690   10.412 1.968758 15.98899 
1 1 1  -15   -6    7 o   84.615   6.7962  5923.76  924.044  6233.20  969.473  2852.24  3054.40   86.769   6.9531   59.452   22.731 27.31666 23.77073 
1 1 1  -15   -6    8 o  102.302   6.0236  8612.67  994.204  8068.51  1042.78 14048.97  3295.94   98.868   6.5455  125.147   16.666 -26.27918 17.90545 
1 1 1  -15   -6    9 o  108.796   11.819 10180.74  2050.31 10180.74  2050.31   0.0000   0.0000  108.796   11.819  ?   ?  0.000000 11.81939 
1 1 1  -15   -6   11 o  161.238   18.649 24599.00  4782.77   0.0000   0.0000 24599.00  4782.77  ?   ?   161.238   18.649 0.000000 18.64853 
1 1 1  -15   -6   12 o   38.946   8.2926  1312.32  507.332  1312.32  507.332   0.0000   0.0000   38.946   8.2926  ?   ?  0.000000 8.292649 
1 1 1  -15   -6   13 o   63.593   8.6364  3429.78  866.997  3429.78  866.997   0.0000   0.0000   63.593   8.6364  ?   ?  0.000000 8.636382 
1 1 1  -15   -5    1 o   99.692   7.7855  8252.67  1247.79  8345.70  1643.33  8126.00  1917.48   99.346   10.360   97.127   12.470 2.219048 16.21233 
1 1 1  -15   -5    2 o  139.383   6.8801 15973.01  1554.02 15624.55  2226.01 16304.30  2170.49  136.359   10.146  139.540   9.6579 -3.180695 14.00789 
1 1 1  -15   -5    3 o  173.575   10.108 25265.06  2830.80 23254.91  4537.30 26546.16  3622.22  161.077   17.673  176.189   12.773 -15.11247 21.80544 
1 1 1  -15   -5    4 o   64.377   12.433  3625.41  1250.13  4693.19  3262.37  3441.63  1353.44   70.182   23.929   62.239   13.783 7.943539 27.61486 
1 1 1  -15   -5    5 o  189.006   13.824 30865.49  4204.78   0.0000   0.0000 30865.49  4204.78  ?   ?   189.006   13.824 0.000000 13.82404 
1 1 1  -15   -5    6 o   64.030   7.7979  3434.89  792.421  3039.25  815.741 10059.52  3337.97   59.944   8.6476  103.150   20.689 -43.20607 22.42335 
1 1 1  -15   -5    7 o  190.583   6.7035 29863.42  2070.34 29501.86  2772.97 30318.81  3112.08  188.285   9.0881  190.020   10.143 -1.734879 13.61893 
1 1 1  -15   -5    8 o   98.574   5.4239  7971.60  863.089  7463.81  1048.47  9039.06  1520.15   95.021   6.8550  103.862   9.1243 -8.841377 11.41241 
1 1 1  -15   -5    9 o  119.858   9.5893 12067.36  1846.97 12067.36  1846.97   0.0000   0.0000  119.858   9.5893  ?   ?  0.000000 9.589314 
1 1 1  -15   -5   10 o   68.846   8.5014  3996.63  928.331  4143.86  1364.40  3869.71  1266.75   68.569   12.748   66.415   12.220 2.153587 17.65916 
1 1 1  -15   -5   11 o  182.131   18.411 30922.08  5359.36   0.0000   0.0000 30922.08  5359.36  ?   ?   182.131   18.411 0.000000 18.41102 
1 1 1  -15   -5   12 o   79.281   25.791  7004.92  3797.83   0.0000   0.0000  7004.92  3797.83  ?   ?    79.281   25.791 0.000000 25.79111 
1 1 1  -15   -5   13 o   17.380   7.4314  -0.7140  371.657  -0.7140  371.657   0.0000   0.0000   17.380   7.4314  ?   ?  0.000000 7.431421 
1 1 1  -15   -5   14 o   37.493   9.8841  1225.73  609.073  1225.73  609.073   0.0000   0.0000   37.493   9.8841  ?   ?  0.000000 9.884147 
1 1 1  -15   -4    2 o  101.623   6.5783  8501.37  1077.53  9069.86  1613.51  8043.74  1447.65  104.055   9.6797   98.096   9.2146 5.958748 13.36437 
1 1 1  -15   -4    3 o   59.870   8.8266  3026.03  830.680  3542.93  1312.42  2680.55  1072.95   63.561   13.174   55.366   12.280 8.195446 18.01011 
1 1 1  -15   -4    4 o  127.543   7.4387 13431.01  1530.81 13092.13  2304.41 13698.67  2047.98  124.295   11.574  127.881   9.9610 -3.585495 15.26996 
1 1 1  -15   -4    5 o  145.264   11.856 17912.77  2766.61   0.0000   0.0000 17912.77  2766.61  ?   ?   145.264   11.856 0.000000 11.85596 
1 1 1  -15   -4    6 o  127.078   11.605 13732.24  2363.43   0.0000   0.0000 13732.24  2363.43  ?   ?   127.078   11.605 0.000000 11.60476 
1 1 1  -15   -4    7 o   42.359   14.407  1477.71  1182.58   0.0000   0.0000  1477.71  1182.58  ?   ?    42.359   14.407 0.000000 14.40746 
1 1 1  -15   -4    8 f  156.921   5.8607 20181.54  1490.35 18342.94  1879.85 23292.55  2445.29  148.749   7.8261  167.040   9.0674 -18.29039 11.97771 
1 1 1  -15   -4    9 f  180.667   6.5328 26819.69  1912.64 27545.55  2528.17 25848.26  2924.72  182.191   8.5630  175.271   10.343 6.919724 13.42767 
1 1 1  -15   -4   10 o   22.801   7.8339  394.767  349.750  295.986  373.340  1103.15  999.772   21.490   8.0057   37.575   13.225 -16.08490 15.45960 
1 1 1  -15   -4   11 o   41.969   13.940  1493.18  1107.31  1424.77  1173.42  2049.48  3346.10   41.572   14.345   55.777   22.963 -14.20452 27.07601 
1 1 1  -15   -4   12 o   82.270   12.526  5979.04  1617.29  5979.04  1617.29   0.0000   0.0000   82.270   12.526  ?   ?  0.000000 12.52624 
1 1 1  -15   -4   13 o   41.699   14.726  1449.47  1240.60   0.0000   0.0000  1449.47  1240.60  ?   ?    41.699   14.726 0.000000 14.72633 
1 1 1  -15   -4   14 o   79.579   8.3444  5334.12  1060.07  5465.28  1107.15  3889.43  3674.51   80.457   8.6260   64.334   24.846 16.12301 26.30122 
1 1 1  -15   -4   15 o  101.972   9.3097  8788.20  1521.45  8788.20  1521.45   0.0000   0.0000  101.972   9.3097  ?   ?  0.000000 9.309711 
1 1 1  -15   -3    1 o   99.278   10.507  8285.26  1664.73  9775.54  1924.61  3857.74  3317.33  107.673   11.194   66.876   24.031 40.79639 26.51031 
1 1 1  -15   -3    2 o  202.197   14.083 34868.60  4585.61 34868.60  4585.61   0.0000   0.0000  202.197   14.083  ?   ?  0.000000 14.08270 
1 1 1  -15   -3    3 o  188.620   11.356 29840.93  3455.05 33827.68  4299.33 22571.67  5805.46  199.580   13.370  155.332   23.823 44.24841 27.31899 
1 1 1  -15   -3    4 o  118.832   9.9962 11808.65  1907.09 13179.28  2174.92  7249.08  3966.85  125.258   10.821   86.023   26.143 39.23524 28.29395 
1 1 1  -15   -3    5 o  145.411   7.6577 17448.17  1798.11 23951.00  2778.39 12761.63  2358.67  169.311   10.174  122.621   12.025 46.68938 15.75090 
1 1 1  -15   -3    6 o  145.669   7.2501 17453.64  1711.46 18658.37  2506.20 16400.88  2342.80  149.095   10.439  139.752   10.420 9.343079 14.74905 
1 1 1  -15   -3    7 f   63.259   7.2485  3336.24  729.655  3384.56  873.715  3224.87  1326.47   63.326   8.7476   60.206   13.880 3.119621 16.40644 
1 1 1  -15   -3    8 o   90.061   11.768  6975.10  1676.39   0.0000   0.0000  6975.10  1676.39  ?   ?    90.061   11.768 0.000000 11.76774 
1 1 1  -15   -3    9 o   35.046   7.5779  1052.27  417.843  982.926  451.251  1469.27  1106.55   33.779   8.3024   41.894   13.936 -8.114853 16.22153 
1 1 1  -15   -3   10 o  149.457   5.8565 18309.24  1418.44 17392.21  1806.68 19782.79  2290.19  144.861   7.7241  153.800   9.2315 -8.939056 12.03672 
1 1 1  -15   -3   11 f  121.597   6.6699 12211.07  1309.30 11876.00  1387.74 14926.20  3950.32  119.731   7.1855  125.862   20.040 -6.130745 21.28906 
1 1 1  -15   -3   12 o   94.359   10.770  7656.28  1617.34  7726.94  1847.33  7424.33  3347.05   93.921   12.444   84.405   23.568 9.516663 26.65111 
1 1 1  -15   -3   13 o   71.275   13.415  4591.81  1492.65  4591.81  1492.65   0.0000   0.0000   71.275   13.415  ?   ?  0.000000 13.41527 
1 1 1  -15   -3   14 o   67.417   24.956  4683.25  3616.62   0.0000   0.0000  4683.25  3616.62  ?   ?    67.417   24.956 0.000000 24.95633 
1 1 1  -15   -3   15 o  111.069   14.368 10985.31  2525.46   0.0000   0.0000 10985.31  2525.46  ?   ?   111.069   14.368 0.000000 14.36788 
1 1 1  -15   -2    1 o  111.591   9.1485 10346.02  1639.84  7976.19  1795.43 22268.54  4027.11   97.107   11.641  160.735   15.660 -63.62796 19.51266 
1 1 1  -15   -2    2 o  157.921   6.8339 20421.56  1748.91 17500.63  1866.81 41379.99  5000.56  145.720   7.9353  220.704   14.055 -74.98415 16.14005 
1 1 1  -15   -2    3 o   59.673   14.111  3130.46  1343.10  1687.96  1452.35 11651.25  3529.82   46.054   15.956  113.600   19.899 -67.54636 25.50629 
1 1 1  -15   -2    6 o  143.972   6.5500 16989.39  1528.19 18523.15  1858.19 13784.12  2686.23  149.824   7.6792  126.867   13.262 22.95667 15.32470 
1 1 1  -15   -2    7 o   59.111   6.2774  2895.20  592.116  3115.17  673.720  2148.59  1241.20   61.200   6.9144   49.407   14.533 11.79308 16.09370 
1 1 1  -15   -2    8 o  102.766   6.4746  8707.00  1072.73  6682.29  1334.69 12401.53  1802.94   89.092   9.3857  121.724   9.2081 -32.63198 13.14846 
1 1 1  -15   -2    9 o  181.246   13.399 28399.48  3907.63   0.0000   0.0000 28399.48  3907.63  ?   ?   181.246   13.399 0.000000 13.39920 
1 1 1  -15   -2   10 o   66.278   6.0148  3631.89  638.981  3734.17  708.919  3188.88  1475.37   67.076   6.6077   59.310   15.262 7.766045 16.63064 
1 1 1  -15   -2   11 o   80.835   5.8157  5385.57  756.734  5068.84  857.790  6497.20  1607.02   78.154   6.8418   86.757   11.731 -8.603569 13.58055 
1 1 1  -15   -2   12 o   83.795   6.5671  5825.00  884.620  5722.83  914.133  7330.96  3509.70   82.964   6.8608   83.507   24.402 -0.5426559 25.34826 
1 1 1  -15   -2   13 o   69.263   12.471  4285.80  1348.26  4381.24  1473.34  3794.22  3343.82   69.485   13.571   62.065   23.771 7.419689 27.37217 
1 1 1  -15   -2   14 o  122.678   5.9104 12401.40  1175.00 12425.07  1453.71 12356.79  1995.58  122.020   7.3866  120.025   10.361 1.995125 12.72479 
1 1 1  -15   -2   15 o   61.662   15.187  3504.75  1507.54  3923.40  1599.70  181.972  4506.76   65.205   15.387   53.791   24.293 11.41470 28.75617 
1 1 1  -15   -1    1 o  177.471   6.5268 25757.23  1877.08 22542.08  2028.72 44883.45  4948.07  165.767   7.5521  230.610   13.297 -64.84366 15.29181 
1 1 1  -15   -1    2 o  303.520   10.018 76290.66  4927.44 71461.19  5842.94 88182.54  9168.69  292.128   12.342  318.561   17.832 -26.43240 21.68700 
1 1 1  -15   -1    3 o  169.013   8.4189 23511.96  2305.84 19461.77  2710.19 34129.43  4388.06  152.554   11.037  200.747   13.568 -48.19354 17.49060 
1 1 1  -15   -1    4 o  198.896   18.294 34742.09  5830.25   0.0000   0.0000 34742.09  5830.25  ?   ?   198.896   18.294 0.000000 18.29366 
1 1 1  -15   -1    5 o   56.806   16.161  2859.24  1558.69  2859.24  1558.69   0.0000   0.0000   56.806   16.161  ?   ?  0.000000 16.16137 
1 1 1  -15   -1    6 o   68.289   12.261  4030.88  1306.93  4030.88  1306.93   0.0000   0.0000   68.289   12.261  ?   ?  0.000000 12.26052 
1 1 1  -15   -1    7 o  104.423   5.9171  8951.84  997.176  9477.32  1177.04  7615.69  1876.89  107.231   6.8089   94.096   12.627 13.13461 14.34607 
1 1 1  -15   -1    8 o  212.884   7.1577 37325.72  2469.28 36184.35  3302.51 38772.81  3718.57  208.139   9.7912  214.846   10.681 -6.706787 14.48932 
1 1 1  -15   -1    9 o  136.812   12.353 16085.91  2709.19   0.0000   0.0000 16085.91  2709.19  ?   ?   136.812   12.353 0.000000 12.35293 
1 1 1  -15   -1   10 o  141.821   10.152 16963.91  2317.84   0.0000   0.0000 16963.91  2317.84  ?   ?   141.821   10.152 0.000000 10.15242 
1 1 1  -15   -1   11 o  168.477   8.0207 23534.13  2189.83 22872.04  3402.09 24002.49  2861.40  162.678   13.014  168.476   10.533 -5.798752 16.74272 
1 1 1  -15   -1   12 o   67.586   6.5084  3799.06  704.013  3960.77  781.542  3103.17  1621.28   68.854   7.1065   57.761   16.500 11.09385 17.96521 
1 1 1  -15   -1   13 o   67.222   12.365  4039.42  1297.34  3884.92  1395.36  5024.61  3523.52   65.275   13.631   68.300   24.736 -3.025154 28.24330 
1 1 1  -15   -1   14 o  164.553   10.823 23316.45  2870.00 23091.49  3443.67 23828.05  5193.19  161.386   13.285  154.194   21.356 7.191391 25.15154 
1 1 1  -15   -1   15 o   51.641   12.773  2400.61  1062.98  2839.98  1600.89  2054.14  1421.59   55.227   16.569   48.003   15.787 7.224155 22.88577 
1 1 1  -15    0    1 o   84.050   8.5534  5872.02  1148.79  5872.02  1148.79   0.0000   0.0000   84.050   8.5534  ?   ?  0.000000 8.553407 
1 1 1  -15    0    2 o  261.963   8.0506 56395.14  3417.61 55334.18  4678.21 57609.40  5004.76  257.802   11.198  262.690   11.757 -4.887054 16.23614 
1 1 1  -15    0    3 o  205.717   9.6807 35005.43  3227.27 31119.24  3965.96 42622.89  5552.53  192.116   12.812  223.050   15.457 -30.93416 20.07655 
1 1 1  -15    0    4 o  161.428   7.1903 21364.18  1880.98 21364.18  1880.98   0.0000   0.0000  161.428   7.1903  ?   ?  0.000000 7.190328 
1 1 1  -15    0    5 o  116.063   9.6720 11231.37  1802.58  9191.69  2013.12 19480.92  4048.59  104.045   12.170  149.174   17.054 -45.12940 20.95099 
1 1 1  -15    0    6 o  145.618   11.595 17877.24  2713.45 17877.24  2713.45   0.0000   0.0000  145.618   11.595  ?   ?  0.000000 11.59485 
1 1 1  -15    0    7 o  219.730   9.0024 40031.33  3205.53 42200.58  3723.22 33817.02  6301.73  224.868   10.217  192.272   20.543 32.59673 22.94354 
1 1 1  -15    0    8 o  157.473   6.5279 20369.92  1665.84 20167.23  2008.33 20816.91  2982.38  155.976   7.9721  156.377   11.857 -0.4008636 14.28797 
1 1 1  -15    0    9 f   70.734   8.4267  4210.42  946.922  4210.42  946.922   0.0000   0.0000   70.734   8.4267  ?   ?  0.000000 8.426744 
1 1 1  -15    0   11 o   47.190   11.581  1964.59  879.006  1693.79  1156.10  2335.64  1353.26   44.250   14.215   50.982   15.219 -6.732594 20.82516 
1 1 1  -15    0   12 o   74.553   6.0227  4601.55  721.422  4339.26  801.843  5715.90  1652.74   72.129   6.9459   80.256   13.164 -8.126793 14.88442 
1 1 1  -15    0   13 o   71.935   9.9704  4477.47  1131.03  4381.71  1514.74  4598.13  1700.32   69.149   13.998   70.083   15.393 -0.9335709 20.80547 
1 1 1  -15    0   14 o  102.804   27.839 12412.14  4751.98   0.0000   0.0000 12412.14  4751.98  ?   ?   102.804   27.839 0.000000 27.83857 
1 1 1  -15    0   15 o  135.148   6.7554 15104.44  1479.50 15721.77  1774.70 13697.80  2678.91  137.103   8.0227  124.453   13.499 12.64956 15.70343 
1 1 1  -15    1    3 o   76.762   5.6208  4833.47  694.334  4645.10  815.354  5330.52  1324.47   75.032   6.7789   79.482   10.543 -4.449776 12.53438 
1 1 1  -15    1    4 o  220.856   6.3967 39897.03  2289.39 34863.68  3032.32 46569.69  3491.37  205.467   9.1070  237.487   9.0720 -32.01936 12.85450 
1 1 1  -15    1    5 o  129.651   6.6022 13799.62  1382.55 12654.97  1463.95 23242.50  4204.77  123.956   7.3204  163.649   16.062 -39.69276 17.65178 
1 1 1  -15    1    6 o  113.884   9.5327 10830.19  1743.11 11110.93  1947.76  9700.89  3906.50  114.975   10.572  100.169   24.312 14.80583 26.51085 
1 1 1  -15    1    7 o  123.242   10.676 12806.05  2111.15 12806.05  2111.15   0.0000   0.0000  123.242   10.676  ?   ?  0.000000 10.67620 
1 1 1  -15    1    8 o  232.354   11.419 45649.57  4299.78   0.0000   0.0000 45649.57  4299.78  ?   ?   232.354   11.419 0.000000 11.41931 
1 1 1  -15    1    9 o   45.155   11.612  1797.23  854.450  1841.86  1096.61  1728.26  1363.18   45.705   13.713   45.289   15.468 0.4158325 20.67160 
1 1 1  -15    1   10 o   75.734   7.5134  4786.32  909.943  4971.93  1095.34  4372.96  1634.64   76.740   8.9776   69.563   14.946 7.177330 17.43514 
1 1 1  -15    1   11 o   51.893   6.9369  2259.15  568.750  2092.41  623.120  3091.47  1392.20   49.625   8.0221   58.308   14.729 -8.683010 16.77208 
1 1 1  -15    1   12 o  134.371   7.4296 15035.72  1611.52 14091.50  2124.95 16313.96  2472.38  128.492   10.291  137.695   11.177 -9.202957 15.19304 
1 1 1  -15    1   13 o   41.398   8.1439  1483.42  526.879  1194.45  562.661  3541.04  1501.43   36.838   9.3956   61.308   15.190 -24.47035 17.86105 
1 1 1  -15    1   15 o  191.088   9.2129 30748.03  2852.90 30748.03  2852.90   0.0000   0.0000  191.088   9.2129  ?   ?  0.000000 9.212888 
1 1 1  -15    2    2 o  214.997   13.777 39188.25  4774.65 39188.25  4774.65   0.0000   0.0000  214.997   13.777  ?   ?  0.000000 13.77666 
1 1 1  -15    2    4 o  229.877   7.0432 43325.99  2623.73 40316.54  3519.07 47092.80  3937.04  220.516   9.8476  238.130   10.202 -17.61417 14.17966 
1 1 1  -15    2    5 o  108.061   6.4274  9594.14  1120.46  9553.81  1178.90  9971.01  3603.40  107.748   6.7864  103.102   22.222 4.646156 23.23495 
1 1 1  -15    2    6 o  212.738   10.326 37759.41  3559.75 35583.64  4636.14 40884.67  5556.40  203.559   14.142  216.632   15.940 -13.07298 21.30892 
1 1 1  -15    2    7 o   38.712   11.950  1274.76  824.798  1175.36  864.405  2285.48  2756.38   37.679   12.307   55.467   21.492 -17.78797 24.76624 
1 1 1  -15    2    8 o  137.963   10.271 16072.44  2279.81 16072.44  2279.81   0.0000   0.0000  137.963   10.271  ?   ?  0.000000 10.27079 
1 1 1  -15    2    9 o   92.855   5.7542  7098.82  861.591  6932.48  1017.31  7520.89  1620.44   91.436   6.9168   93.752   10.867 -2.316071 12.88193 
1 1 1  -15    2   10 o  100.586   12.596  8789.22  2008.11   0.0000   0.0000  8789.22  2008.11  ?   ?   100.586   12.596 0.000000 12.59565 
1 1 1  -15    2   11 o   26.625   9.3056  537.566  494.524  527.284  536.307  595.948  1277.94   26.916   9.6634   35.290   14.320 -8.373777 17.27529 
1 1 1  -15    2   12 o  119.060   5.8367 11678.38  1126.14 10636.53  1806.13 12341.02  1440.41  111.414   10.114  121.605   7.3438 -10.19076 12.49876 
1 1 1  -15    2   13 o  171.020   7.0079 24345.95  1942.20 22764.89  2292.79 28362.81  3654.56  164.034   8.6560  178.926   12.686 -14.89183 15.35789 
1 1 1  -15    2   14 o   71.407   7.7019  4296.47  877.134  2914.24  1707.59  4791.89  1022.31   55.435   17.208   75.133   8.5486 -19.69859 19.21410 
1 1 1  -15    2   15 o   97.624   5.3443  7849.87  842.270  7268.45  1183.04  8447.51  1199.43   93.022   7.9235  100.543   7.4138 -7.521446 10.85107 
1 1 1  -15    3    1 o  110.973   5.3425 10043.24  960.768 10469.20  1145.29  9031.46  1765.11  112.993   6.2795  103.742   10.650 9.250473 12.36381 
1 1 1  -15    3    2 o  249.490   10.883 51824.33  4400.17 44790.27  5804.21 61329.89  6747.29  228.135   15.797  267.234   15.649 -39.09914 22.23578 
1 1 1  -15    3    3 o  127.311   9.6792 13501.13  1981.98 13501.13  1981.98   0.0000   0.0000  127.311   9.6792  ?   ?  0.000000 9.679226 
1 1 1  -15    3    5 o   91.474   7.1466  6914.45  1050.97  7664.81  1494.58  6180.50  1478.14   95.558   9.7897   85.326   10.942 10.23156 14.68222 
1 1 1  -15    3    6 o   50.807   7.0372  2161.42  563.841  2187.36  576.326  1582.07  2723.60   51.088   7.1578   51.788   20.943 -0.7002983 22.13260 
1 1 1  -15    3    7 o  138.670   9.4006 16116.40  2100.00 15694.22  2481.74 17180.91  3940.76  135.793   11.383  137.327   18.153 -1.533386 21.42651 
1 1 1  -15    3    8 o  116.138   9.4332 11358.82  1760.03 10645.07  1971.49 14160.73  3906.14  111.632   11.043  122.044   20.476 -10.41206 23.26362 
1 1 1  -15    3    9 o  109.426   5.4147  9809.50  960.171  9206.38  1184.16 10967.15  1640.58  105.413   6.9714  114.317   8.9267 -8.904823 11.32633 
1 1 1  -15    3   10 o   69.352   7.5250  4025.97  832.140  4202.29  973.529  3547.71  1603.31   70.503   8.7058   62.060   15.878 8.443253 18.10766 
1 1 1  -15    3   11 o  102.178   7.4743  8712.59  1229.02  8701.14  1505.42  8735.47  2128.23  101.329   9.2705   99.133   13.607 2.197029 16.46474 
1 1 1  -15    3   12 o   24.371   7.9037  485.690  356.777  408.786  549.418  541.766  469.154   25.366   9.6544   26.297   9.0710 -0.9315948 13.24723 
1 1 1  -15    3   13 o   62.677   5.9421  3272.96  596.323  2983.52  809.633  3616.15  881.614   58.879   8.7516   64.992   8.5805 -6.113323 12.25624 
1 1 1  -15    3   14 o   72.097   7.7339  4379.01  889.480  4094.12  1763.15  4476.27  1030.18   65.640   16.573   72.439   8.9674 -6.798843 18.84322 
1 1 1  -15    3   15 o   58.166   6.4916  2831.63  601.455  3140.74  855.417  2529.40  845.835   60.462   9.0054   53.758   10.080 6.703636 13.51648 
1 1 1  -15    4    1 o  161.947   12.016 22104.58  3130.97 22104.58  3130.97   0.0000   0.0000  161.947   12.016  ?   ?  0.000000 12.01596 
1 1 1  -15    4    2 o   94.235   6.8840  7317.99  1043.98  7694.01  1096.04  3639.15  3428.29   96.599   7.0503   65.884   24.316 30.71494 25.31740 
1 1 1  -15    4    4 f  114.669   9.2307 10972.26  1700.77 10972.26  1700.77   0.0000   0.0000  114.669   9.2307  ?   ?  0.000000 9.230748 
1 1 1  -15    4    5 f  141.339   5.8190 16354.28  1332.81 16605.53  1719.11 15975.71  2110.19  141.750   7.5107  138.230   9.4775 3.519897 12.09271 
1 1 1  -15    4    6 o   23.942   8.2265  436.499  385.691  433.738  389.104  591.829  2918.50   23.935   8.2606   48.115   20.705 -24.17938 22.29206 
1 1 1  -15    4    7 o   92.336   9.8448  7228.21  1450.38   0.0000   0.0000  7228.21  1450.38  ?   ?    92.336   9.8448 0.000000 9.844750 
1 1 1  -15    4    9 o   80.616   4.7827  5330.31  622.026  5375.34  891.165  5287.52  868.624   80.436   6.9036   79.807   6.7806 0.6293793 9.676606 
1 1 1  -15    4   10 o   33.053   9.9455  935.036  576.198  1028.14  640.571  540.396  1318.82   34.613   10.502   35.217   14.448 -0.6039238 17.86185 
1 1 1  -15    4   11 o  106.565   7.6052  9517.68  1304.74  9791.52  1628.92  9027.51  2179.34  107.127   9.4810  100.123   13.798 7.004448 16.74178 
1 1 1  -15    4   12 o   30.167   9.3475  777.942  504.142  278.059  1373.21  855.813  541.989   33.499   14.303   31.519   9.6797 1.979898 17.27070 
1 1 1  -15    4   13 o   82.672   5.1630  5635.58  688.240  5987.25  1000.40  5319.58  948.326   84.476   7.3819   79.570   7.4408 4.905983 10.48131 
1 1 1  -15    4   14 o   66.958   8.1805  3802.97  869.182  5848.38  1942.20  3290.73  971.943   79.255   15.677   61.503   10.103 17.75205 18.65074 
1 1 1  -15    5    2 o   73.681   10.052  4598.72  1168.86  4598.72  1168.86   0.0000   0.0000   73.681   10.052  ?   ?  0.000000 10.05157 
1 1 1  -15    5    3 o   62.193   6.3087  3202.47  627.027  3202.47  627.027   0.0000   0.0000   62.193   6.3087  ?   ?  0.000000 6.308712 
1 1 1  -15    5    4 o   27.450   8.3077  629.222  401.195  734.636  454.725  258.899  852.296   29.545   8.8229   28.189   11.596 1.355865 14.57050 
1 1 1  -15    5    5 o   31.272   7.8610  840.458  397.931  932.601  442.718  452.930  907.923   32.905   8.3026   30.501   12.177 2.404337 14.73794 
1 1 1  -15    5    6 o  101.265   6.6593  8481.83  1086.72  8251.91  1419.63  8807.24  1688.90   99.075   8.9384  101.752   10.388 -2.677055 13.70436 
1 1 1  -15    5    7 o   87.468   10.955  6570.69  1518.74   0.0000   0.0000  6570.69  1518.74  ?   ?    87.468   10.955 0.000000 10.95489 
1 1 1  -15    5    8 o  119.011   11.175 12117.91  2130.03 12117.91  2130.03   0.0000   0.0000  119.011   11.175  ?   ?  0.000000 11.17528 
1 1 1  -15    5    9 o   49.639   6.7926  2070.46  532.069  2314.40  605.455  1243.21  1114.97   52.384   7.3332   39.395   13.956 12.98952 15.76497 
1 1 1  -15    5   10 f   84.112   7.5159  5934.08  1013.67  6622.13  1253.62  4634.58  1722.85   88.317   8.8796   70.488   15.504 17.82886 17.86682 
1 1 1  -15    5   11 o   80.209   7.4483  5421.37  957.084  5388.52  1166.39  5489.08  1674.47   79.149   9.2693   77.288   13.879 1.860771 16.68999 
1 1 1  -15    5   12 o   88.765   6.3323  6558.45  904.898  5873.66  1805.47  6788.17  1045.72   79.711   14.512   89.955   7.2348 -10.24345 16.21515 
1 1 1  -15    5   13 o   56.879   6.1929  2701.51  561.596  2655.70  831.671  2739.92  761.406   55.278   9.6345   56.546   8.5785 -1.268505 12.90012 
1 1 1  -15    6    1 o   45.691   19.325  659.373  2466.21   0.0000   0.0000  659.373  2466.21  ?   ?    45.691   19.325 0.000000 19.32488 
1 1 1  -15    6    2 o  104.566   17.337  9905.44  2834.91   0.0000   0.0000  9905.44  2834.91  ?   ?   104.566   17.337 0.000000 17.33731 
1 1 1  -15    6    3 o   99.730   6.6242  8214.64  1064.49  8214.64  1064.49   0.0000   0.0000   99.730   6.6242  ?   ?  0.000000 6.624215 
1 1 1  -15    6    4 o  158.947   11.179 21492.38  2861.15 21492.38  2861.15   0.0000   0.0000  158.947   11.179  ?   ?  0.000000 11.17906 
1 1 1  -15    6    5 o   55.139   6.8312  2543.13  597.326  2432.05  712.940  2804.75  1094.16   53.447   8.5172   56.245   12.343 -2.797596 14.99664 
1 1 1  -15    6    6 o   80.063   5.5456  5279.27  715.082  5222.21  844.505  5423.82  1344.15   79.353   6.6279   79.470   10.710 -0.1171417 12.59496 
1 1 1  -15    6    7 o   70.429   5.1771  4082.15  586.725  3823.03  924.143  4257.13  759.411   67.203   8.6893   71.587   6.6212 -4.384041 10.92448 
1 1 1  -15    6    8 o   82.363   6.8778  5643.28  909.584  4440.85  1477.28  6377.47  1154.34   70.436   13.432   87.102   8.2776 -16.66562 15.77814 
1 1 1  -15    6    9 o   81.202   5.3648  5440.82  701.973  5034.82  1119.91  5703.57  900.923   76.777   9.1834   82.712   6.7811 -5.935204 11.41570 
1 1 1  -15    6   10 o  115.446   7.5247 11195.00  1400.05 11832.52  1830.53 10296.43  2173.23  117.346   9.7135  107.254   12.754 10.09180 16.03142 
1 1 1  -15    6   11 o   73.879   6.0523  4544.72  718.234  4332.46  1065.87  4721.26  972.070   70.742   9.5410   74.501   8.1865 -3.759140 12.57173 
1 1 1  -15    6   12 o   90.198   6.5636  6771.37  952.809  7257.65  2067.23  6640.20  1073.65   88.904   14.874   88.952   7.5187 -0.4806519E-01 16.66652 
1 1 1  -15    6   13 o   50.489   8.9776  2208.91  707.615  3205.03  1981.94  2063.39  757.542   57.352   18.630   48.422   9.9857 8.930103 21.13763 
1 1 1  -15    7    1 o   53.609   20.071  2326.48  2352.32   0.0000   0.0000  2326.48  2352.32  ?   ?    53.609   20.071 0.000000 20.07091 
1 1 1  -15    7    2 o  101.215   8.7898  8593.43  1427.40  8641.56  1647.58  8448.56  2858.14  100.909   10.216   94.663   19.286 6.245613 21.82496 
1 1 1  -15    7    3 o   60.194   11.196  3158.50  1051.92   0.0000   0.0000  3158.50  1051.92  ?   ?    60.194   11.196 0.000000 11.19592 
1 1 1  -15    7    4 o  120.769   7.0385 12077.13  1371.53 11754.72  1813.57 12507.89  2096.26  118.081   9.5597  121.197   10.786 -3.116745 14.41264 
1 1 1  -15    7    5 o  134.407   10.157 15287.33  2195.93 15287.33  2195.93   0.0000   0.0000  134.407   10.157  ?   ?  0.000000 10.15684 
1 1 1  -15    7    6 o   19.789   7.8945  172.572  381.357  172.572  381.357   0.0000   0.0000   19.789   7.8945  ?   ?  0.000000 7.894484 
1 1 1  -15    7    7 o   58.784   6.0234  2872.90  565.686  2333.35  1174.02  3036.04  645.568   50.673   13.885   60.263   6.7252 -9.589832 15.42828 
1 1 1  -15    7    8 o   41.729   13.834  1522.68  1090.77  1522.68  1090.77   0.0000   0.0000   41.729   13.834  ?   ?  0.000000 13.83397 
1 1 1  -15    7    9 o   50.066   6.4921  2113.06  514.327  2004.58  1196.74  2137.64  569.615   46.541   14.399   50.138   7.2187 -3.596642 16.10692 
1 1 1  -15    7   10 o   86.907   13.028  6826.00  1778.31   0.0000   0.0000  6826.00  1778.31  ?   ?    86.907   13.028 0.000000 13.02842 
1 1 1  -15    7   11 f   75.656   7.7279  4826.69  934.152  2457.24  1708.98  5836.32  1115.56   51.385   17.320   82.975   8.4127 -31.58952 19.25543 
1 1 1  -15    7   12 o  110.675   5.2852 10071.19  947.917 10152.36  1357.13  9993.86  1324.57  110.004   7.6609  109.200   7.5311 0.8033142 10.74276 
1 1 1  -15    8    1 o  124.449   16.832 13986.32  3307.52   0.0000   0.0000 13986.32  3307.52  ?   ?   124.449   16.832 0.000000 16.83236 
1 1 1  -15    8    2 o  177.403   17.440 28506.45  4948.85   0.0000   0.0000 28506.45  4948.85  ?   ?   177.403   17.440 0.000000 17.43962 
1 1 1  -15    8    3 o  102.681   6.6608  8719.71  1102.36  8719.71  1102.36   0.0000   0.0000  102.681   6.6608  ?   ?  0.000000 6.660819 
1 1 1  -15    8    4 o   45.778   13.696  1859.40  1094.98   0.0000   0.0000  1859.40  1094.98  ?   ?    45.778   13.696 0.000000 13.69573 
1 1 1  -15    8    5 f  168.364   8.5905 23748.19  2336.03   0.0000   0.0000 23748.19  2336.03  ?   ?   168.364   8.5905 0.000000 8.590542 
1 1 1  -15    8    6 o   39.157   10.731  1353.44  701.170  1430.55  1018.72  1284.02  966.548   40.667   13.364   38.889   13.026 1.777733 18.66210 
1 1 1  -15    8    8 o   60.820   14.790  3500.61  1443.65  3500.61  1443.65   0.0000   0.0000   60.820   14.790  ?   ?  0.000000 14.79012 
1 1 1  -15    8    9 o   84.755   5.0177  5923.64  686.100  5967.76  1010.15  5885.85  934.812   84.189   7.4821   83.823   6.9444 0.3664093 10.20814 
1 1 1  -15    8   10 o   74.781   7.9707  4727.94  951.041  5309.83  1165.06  3565.81  1646.47   78.723   9.3129   61.108   16.319 17.61523 18.78919 
1 1 1  -15    8   11 o  102.283   5.6559  8646.46  933.843 10228.88  1248.71  6638.39  1406.66  110.716   6.9957   87.686   10.083 23.03063 12.27208 
1 1 1  -15    9    1 o  115.260   6.9656 11007.70  1294.94 10324.78  1932.24 11564.50  1744.73  109.822   11.005  117.173   9.2640 -7.351357 14.38530 
1 1 1  -15    9    2 o   57.727   8.1704  2824.42  742.988   0.0000   0.0000  2824.42  742.988  ?   ?    57.727   8.1704 0.000000 8.170425 
1 1 1  -15    9    3 o  195.122   9.3086 32027.37  2943.38 31400.97  4187.09 32639.30  4138.47  188.734   13.785  192.950   13.317 -4.215851 19.16720 
1 1 1  -15    9    4 o   66.819   6.4623  3722.72  691.013  3404.45  853.275  4329.23  1177.89   63.203   8.5504   70.540   10.634 -7.336987 13.64554 
1 1 1  -15    9    5 f  144.242   6.1846 17206.73  1445.64 17656.01  2641.89 17014.71  1727.16  142.194   11.565  142.577   7.5017 -0.3835602 13.78519 
1 1 1  -15    9    6 o   75.041   6.3689  4701.44  767.181   0.0000   0.0000  4701.44  767.181  ?   ?    75.041   6.3689 0.000000 6.368874 
1 1 1  -15    9    7 o   83.957   6.6857  5894.70  902.078   0.0000   0.0000  5894.70  902.078  ?   ?    83.957   6.6857 0.000000 6.685714 
1 1 1  -15    9    8 o   39.416   15.116  1133.14  1353.29  1133.14  1353.29   0.0000   0.0000   39.416   15.116  ?   ?  0.000000 15.11618 
1 1 1  -15    9    9 o   60.906   9.1616  3196.14  876.252  3196.14  876.252   0.0000   0.0000   60.906   9.1616  ?   ?  0.000000 9.161592 
1 1 1  -15    9   10 o   38.209   11.864  1284.97  811.608  1284.97  811.608   0.0000   0.0000   38.209   11.864  ?   ?  0.000000 11.86363 
1 1 1  -15   10    1 o   84.516   8.4438  6046.87  1140.99   0.0000   0.0000  6046.87  1140.99  ?   ?    84.516   8.4438 0.000000 8.443765 
1 1 1  -15   10    2 o   77.967   6.6848  5075.40  836.440  3994.95  1360.05  5732.65  1060.77   66.364   13.111   82.368   8.0500 -16.00352 15.38537 
1 1 1  -15   10    3 o   99.724   4.8061  8160.98  776.696  7214.01  1070.68  9212.82  1128.42   92.790   7.1762  105.154   6.6563 -12.36391 9.787932 
1 1 1  -15   10    4 o   54.871   6.9138  2541.89  601.124  2707.39  734.355  2205.77  1046.52   56.174   8.3185   48.983   12.977 7.191631 15.41416 
1 1 1  -15   10    5 o   72.101   5.8917  4321.75  682.381  4655.26  817.459  3555.22  1239.30   74.527   6.8450   62.564   12.658 11.96301 14.39036 
1 1 1  -15   10    6 o   15.284   6.2931   63.986  251.331   23.452  390.397   92.676  328.448   18.032   7.6609   17.541   7.2049 0.4914112 10.51662 
1 1 1  -15   10    7 o   87.633   8.7889  6524.50  1231.30   0.0000   0.0000  6524.50  1231.30  ?   ?    87.633   8.7889 0.000000 8.788886 
1 1 1  -15   10    8 f  115.690   9.7032 11447.90  1802.35   0.0000   0.0000 11447.90  1802.35  ?   ?   115.690   9.7032 0.000000 9.703211 
1 1 1  -15   11    1 o   43.384   7.5932  1612.66  514.388  2736.31  1238.38  1378.36  565.479   54.393   13.975   39.676   9.0016 14.71732 16.62285 
1 1 1  -15   11    2 o  108.945   7.1206  9908.96  1250.21  9861.68  2005.14  9939.03  1599.11  105.990   11.878  108.050   9.2209 -2.060730 15.03738 
1 1 1  -15   11    3 o  174.858   5.9860 25222.37  1696.20 22768.32  2394.08 27695.80  2403.52  164.059   9.0398  181.852   8.1559 -17.79234 12.17530 
1 1 1  -15   11    4 f  139.102   7.7027 16184.01  1729.56 16562.26  2318.57 15709.48  2596.95  138.987   10.369  134.043   12.085 4.943787 15.92378 
1 1 1  -15   11    5 o   81.800   6.5679  5571.26  863.291  6013.06  1009.91  4372.38  1663.63   84.690   7.4338   68.441   15.375 16.24920 17.07798 
1 1 1  -15   11    6 o   94.213   4.9377  7301.32  751.230  6966.63  1096.35  7597.54  1031.42   91.138   7.4895   95.515   6.7061 -4.376839 10.05308 
1 1 1  -15   12    1 o   76.574   6.7298  4884.74  826.620  3422.47  1717.43  5325.62  943.039   60.098   16.918   79.764   7.3793 -19.66684 18.45728 
1 1 1  -15   12    2 o   59.268   6.1133  2925.45  578.714  3107.89  787.016  2710.68  853.924   60.465   8.2471   55.875   9.7875 4.590588 12.79882 
1 1 1  -15   12    3 o  101.453   6.2460  8529.46  1021.90  7193.27  1165.90 12958.76  2122.72   92.533   7.8492  122.620   10.793 -30.08722 13.34497 
1 1 1  -14  -12    2 o   38.489   18.034 -1995.2970  2826.47 -1995.2970  2826.47   0.0000   0.0000   38.489   18.034  ?   ?  0.000000 18.03358 
1 1 1  -14  -12    3 o   41.786   19.274 -1383.4950  3037.02 -1383.4950  3037.02   0.0000   0.0000   41.786   19.274  ?   ?  0.000000 19.27410 
1 1 1  -14  -12    4 o   33.268   14.207  154.679  1355.47 -1469.1810  3097.62  539.256  1507.46   41.985   19.401   37.127   15.362 4.858047 24.74605 
1 1 1  -14  -12    5 o   44.443   15.351  1647.58  1343.94 -1251.7150  3236.96  2251.45  1477.28   43.604   20.034   50.287   16.059 -6.683674 25.67590 
1 1 1  -14  -12    6 f   47.052   15.699  1911.07  1403.81 -308.1755  3740.55  2274.88  1514.51   49.514   22.268   50.587   16.272 -1.072716 27.57932 
1 1 1  -14  -12    7 o   56.347   15.694  2895.87  1486.13  1413.78  3722.23  3176.93  1620.93   55.164   23.551   58.790   16.396 -3.625870 28.69605 
1 1 1  -14  -12    8 o  141.394   10.671 16955.69  2426.96 22633.14  4961.76 15170.16  2782.55  155.236   20.202  132.178   13.166 23.05852 24.11372 
1 1 1  -14  -12    9 o   57.902   12.123  2957.21  1101.04  3127.44  1621.31  2811.51  1499.96   58.323   16.444   55.522   15.874 2.801422 22.85623 
1 1 1  -14  -11    1 o   52.697   15.950  2565.27  1478.71   0.0000   0.0000  2565.27  1478.71  ?   ?    52.697   15.950 0.000000 15.94954 
1 1 1  -14  -11    2 o  134.109   23.478 18379.94  4916.60   0.0000   0.0000 18379.94  4916.60  ?   ?   134.109   23.478 0.000000 23.47836 
1 1 1  -14  -11    3 f   68.624   15.194  4343.76  1645.10  4343.76  1645.10   0.0000   0.0000   68.624   15.194  ?   ?  0.000000 15.19423 
1 1 1  -14  -11    4 o   79.733   14.889  5794.90  1853.03  5794.90  1853.03   0.0000   0.0000   79.733   14.889  ?   ?  0.000000 14.88880 
1 1 1  -14  -11    5 o   67.784   9.1724  3923.84  981.668  4033.34  1485.67  3838.99  1307.84   66.572   14.204   65.560   12.769 1.012573 19.10011 
1 1 1  -14  -11    6 o   49.035   10.931  2123.75  846.417  2230.53  1319.16  2049.03  1103.53   49.533   15.081   47.649   13.613 1.884209 20.31622 
1 1 1  -14  -11    7 o   85.418   7.7059  6109.60  1055.18  6305.22  1533.41  5933.66  1454.23   85.220   11.388   82.759   11.125 2.461548 15.92050 
1 1 1  -14  -11    8 o  102.299   10.380  8935.05  1696.87  8966.26  3547.78  8925.80  1932.21   93.473   23.459  101.405   11.990 -7.932404 26.34523 
1 1 1  -14  -11    9 o   28.413   12.485 -166.9787  1108.59 -770.2828  4199.15 -121.7797  1149.36   50.549   23.072   29.206   12.775 21.34333 26.37288 
1 1 1  -14  -11   10 o   90.907   13.101  7230.49  1874.25  6656.02  5354.54  7310.70  2000.83   78.923   30.115   90.947   14.027 -12.02376 33.22182 
1 1 1  -14  -11   11 o  139.228   13.174 16812.47  2937.08   0.0000   0.0000 16812.47  2937.08  ?   ?   139.228   13.174 0.000000 13.17428 
1 1 1  -14  -10    1 o   68.319   14.953  4236.83  1609.59  4219.52  1777.14  4315.85  3797.31   67.550   16.399   67.325   25.439 0.2247772 30.26701 
1 1 1  -14  -10    4 o   55.921   16.603  2852.69  1613.79  2852.69  1613.79   0.0000   0.0000   55.921   16.603  ?   ?  0.000000 16.60319 
1 1 1  -14  -10    5 o   38.918   14.682  1057.29  1263.64  1057.29  1263.64   0.0000   0.0000   38.918   14.682  ?   ?  0.000000 14.68228 
1 1 1  -14  -10    6 o   73.431   12.483  4728.35  1432.27  4828.37  1588.46  4293.49  3312.13   73.628   13.821   66.852   24.013 6.776459 27.70651 
1 1 1  -14  -10    7 o   66.479   13.367  3945.69  1390.13  4111.56  1558.75  3301.07  3072.92   67.312   14.701   60.758   22.902 6.554245 27.21470 
1 1 1  -14  -10    8 o   85.295   8.1554  6110.18  1113.52  5817.89  1647.26  6356.12  1511.04   81.113   12.969   85.755   11.136 -4.641785 17.09393 
1 1 1  -14  -10    9 o  150.383   7.3248 18756.57  1785.05 19766.70  2617.24 17878.00  2440.86  152.099   10.686  144.765   10.475 7.333664 14.96423 
1 1 1  -14  -10   10 o   79.633   9.5746  5409.75  1210.81  5867.45  1842.30  5061.72  1606.51   80.464   14.669   75.107   13.704 5.357315 20.07458 
1 1 1  -14  -10   11 o   67.151   8.4435  3811.09  898.504  3811.09  898.504   0.0000   0.0000   67.151   8.4435  ?   ?  0.000000 8.443456 
1 1 1  -14  -10   12 o   49.308   7.7971  2059.55  602.313  2188.99  668.371  1500.10  1389.50   50.696   8.4318   43.404   15.557 7.291759 17.69547 
1 1 1  -14  -10   13 o  130.771   7.2711 14165.11  1534.79 11477.97  1905.00 19135.71  2590.92  116.432   10.199  150.224   10.713 -33.79240 14.79166 
1 1 1  -14   -9    1 o   29.291   12.378  135.202  1010.30 -139.9760  1958.48  234.982  1179.33   37.933   16.632   32.036   13.446 5.897499 21.38785 
1 1 1  -14   -9    2 o  135.337   7.5714 15152.62  1653.87 14413.17  2138.46 16253.25  2608.94  130.909   10.160  138.223   11.759 -7.313873 15.54024 
1 1 1  -14   -9    3 o   73.783   9.2344  4593.04  1079.95  4471.00  1701.31  4675.40  1397.65   70.554   15.319   73.435   12.171 -2.880447 19.56541 
1 1 1  -14   -9    4 o   60.072   11.969  3150.09  1124.27   0.0000   0.0000  3150.09  1124.27  ?   ?    60.072   11.969 0.000000 11.96927 
1 1 1  -14   -9    5 o   46.229   13.435  1873.56  1066.50  2175.05  2496.51  1806.26  1179.55   53.761   20.552   45.709   14.320 8.051647 25.04873 
1 1 1  -14   -9    6 o  140.493   9.7423 16540.13  2204.36 16540.13  2204.36   0.0000   0.0000  140.493   9.7423  ?   ?  0.000000 9.742332 
1 1 1  -14   -9    7 o   71.319   13.038  4458.84  1451.36  4463.24  1658.59  4444.46  2998.54   70.594   14.963   68.508   22.944 2.085861 27.39153 
1 1 1  -14   -9    8 o  142.189   10.095 17016.05  2310.96 16934.48  2837.65 17176.69  3982.23  140.407   12.606  137.262   18.363 3.145401 22.27340 
1 1 1  -14   -9    9 o  148.781   10.291 18696.66  2465.87 19540.47  3031.89 17047.86  4238.12  150.664   12.532  134.841   20.002 15.82332 23.60312 
1 1 1  -14   -9   10 o   69.984   7.0081  4084.91  784.111  4174.08  808.168  2653.71  3237.74   70.710   7.1512   57.826   23.023 12.88329 24.10835 
1 1 1  -14   -9   11 o   44.570   6.7095  1675.60  469.583  1665.32  521.743  1719.45  1077.44   44.210   7.5539   44.057   13.667 0.1523170 15.61599 
1 1 1  -14   -9   12 o   31.317   8.5832  846.476  448.550  836.651  486.918  901.548  1152.84   31.228   9.0787   36.500   13.963 -5.271606 16.65473 
1 1 1  -14   -9   13 o   24.326   8.4654  445.721  409.043  510.052  433.793 -70.2699  1228.55   25.623   8.7259   30.479   13.273 -4.855549 15.88470 
1 1 1  -14   -9   14 o  104.755   7.0228  9091.16  1185.27  7232.63  1404.40 13692.34  2209.74   92.516   9.5023  126.869   10.852 -34.35246 14.42467 
1 1 1  -14   -8    1 o   50.607   11.003  2231.20  876.635  2276.41  1244.53  2186.69  1235.03   50.629   14.454   49.700   14.462 0.9291420 20.44652 
1 1 1  -14   -8    2 o   95.046   7.1185  7474.07  1088.45  7187.60  1506.33  7787.07  1574.55   92.182   10.258   95.981   10.283 -3.798180 14.52457 
1 1 1  -14   -8    3 o   88.767   6.8916  6514.77  983.580  6426.54  1348.34  6615.13  1437.97   87.319   9.6922   88.417   10.224 -1.098053 14.08827 
1 1 1  -14   -8    4 o   83.777   7.2429  5819.66  973.644  5291.08  1459.14  6243.92  1307.23   78.365   11.861   86.107   9.5279 -7.742569 15.21384 
1 1 1  -14   -8    5 o   82.307   10.142  5741.75  1324.17   0.0000   0.0000  5741.75  1324.17  ?   ?    82.307   10.142 0.000000 10.14224 
1 1 1  -14   -8    6 f  132.590   8.4036 14619.02  1796.31 14575.25  3733.96 14632.20  2048.99  126.274   18.822  132.122   9.6364 -5.847237 21.14575 
1 1 1  -14   -8    7 o  193.234   10.846 31479.14  3382.45 31479.14  3382.45   0.0000   0.0000  193.234   10.846  ?   ?  0.000000 10.84554 
1 1 1  -14   -8    8 o   44.881   14.269  1729.66  1167.23  1729.66  1167.23   0.0000   0.0000   44.881   14.269  ?   ?  0.000000 14.26884 
1 1 1  -14   -8    9 o  213.569   11.623 38626.10  4007.46 45652.68  5340.55 29570.76  6062.70  229.604   14.427  177.852   21.470 51.75235 25.86655 
1 1 1  -14   -8   10 o  108.613   9.6641  9925.30  1683.21  9935.06  1944.07  9896.10  3364.00  107.959   11.279  101.945   21.060 6.014297 23.88958 
1 1 1  -14   -8   11 o   35.218   14.148  623.926  1234.05  623.926  1234.05   0.0000   0.0000   35.218   14.148  ?   ?  0.000000 14.14811 
1 1 1  -14   -8   12 o   93.777   6.7590  7301.03  1020.27  7677.45  1331.20  6765.12  1588.38   95.440   8.7028   88.354   11.357 7.086281 14.30770 
1 1 1  -14   -8   13 o   22.026   8.0336  335.081  372.590  281.842  399.893  685.507  1025.95   21.627   8.2354   33.518   13.077 -11.89047 15.45432 
1 1 1  -14   -8   14 o   65.479   7.2164  3584.86  753.021  3548.16  873.356  3691.22  1486.59   64.749   8.5312   63.735   14.694 1.014225 16.99104 
1 1 1  -14   -8   15 o   57.740   7.8046  2809.15  711.557  2478.66  801.432  4039.74  1546.46   53.670   9.5654   66.850   14.677 -13.18026 17.51915 
1 1 1  -14   -7    1 o  231.735   15.474 46366.65  5777.48   0.0000   0.0000 46366.65  5777.48  ?   ?   231.735   15.474 0.000000 15.47369 
1 1 1  -14   -7    2 o  104.445   9.8753  9128.89  1651.62  5666.48  2794.50 10987.63  2047.50   77.872   21.457  114.170   11.211 -36.29750 24.20970 
1 1 1  -14   -7    3 o   40.889   14.178  1311.57  1146.85   0.0000   0.0000  1311.57  1146.85  ?   ?    40.889   14.178 0.000000 14.17789 
1 1 1  -14   -7    4 o   85.929   10.089  6212.75  1378.18  3708.06  2637.79  7153.21  1616.34   64.499   21.519   91.954   11.069 -27.45481 24.19934 
1 1 1  -14   -7    5 o   29.652   12.474  151.996  1018.77 -1061.8879  2509.80  391.459  1114.73   39.542   17.966   32.591   13.317 6.950500 22.36323 
1 1 1  -14   -7    6 o  228.730   10.913 43771.84  4045.09   0.0000   0.0000 43771.84  4045.09  ?   ?   228.730   10.913 0.000000 10.91313 
1 1 1  -14   -7    7 o  119.873   9.4309 12012.89  1817.23   0.0000   0.0000 12012.89  1817.23  ?   ?   119.873   9.4309 0.000000 9.430870 
1 1 1  -14   -7    8 o  207.183   9.7385 35806.65  3269.66 38602.26  4659.22 33094.00  4589.57  211.856   13.644  195.279   14.609 16.57715 19.98927 
1 1 1  -14   -7    9 o  140.350   12.007 16806.50  2704.56 16806.50  2704.56   0.0000   0.0000  140.350   12.007  ?   ?  0.000000 12.00680 
1 1 1  -14   -7   10 o   43.750   14.364  1615.67  1177.05  1476.37  1270.47  2459.74  3127.32   42.828   14.918   57.810   22.750 -14.98121 27.20513 
1 1 1  -14   -7   11 o   79.709   11.135  5444.54  1399.06  4806.10  1535.09  8575.49  3399.46   73.972   13.295   93.798   22.626 -19.82597 26.24276 
1 1 1  -14   -7   12 o  144.338   9.8691 17551.41  2294.57 17113.79  2770.31 18507.64  4095.06  141.090   12.238  142.068   18.206 -0.9781036 21.93671 
1 1 1  -14   -7   13 o  132.108   6.1847 14375.41  1324.05 16175.21  1694.09 11550.30  2122.48  139.402   7.5271  115.672   11.474 23.72923 13.72283 
1 1 1  -14   -7   14 o   71.628   6.0760  4255.35  698.620  4176.85  790.862  4534.19  1490.59   70.695   6.9950   71.023   13.443 -0.3278656 15.15425 
1 1 1  -14   -7   15 o   33.381   8.9602  963.223  494.854  859.127  533.456  1605.40  1324.98   31.795   9.5701   43.898   15.238 -12.10242 17.99414 
1 1 1  -14   -7   16 o   83.592   7.4192  5823.52  994.574  5729.74  1185.86  6045.95  1826.23   82.368   9.0324   82.344   14.199 0.2375031E-01 16.82803 
1 1 1  -14   -6    1 o  177.602   7.2561 25847.64  2088.36 25938.66  3316.22 25787.81  2688.40  175.994   11.694  176.479   9.4346 -0.4843445 15.02544 
1 1 1  -14   -6    2 o  137.156   6.4138 15376.10  1425.57 17498.17  2006.29 13212.19  2025.97  145.588   8.5412  125.987   10.006 19.60128 13.15534 
1 1 1  -14   -6    3 o  249.789   11.075 51878.03  4482.96 48947.69  6268.64 54945.43  6413.57  238.648   16.307  253.427   15.694 -14.77870 22.63212 
1 1 1  -14   -6    4 o  127.669   7.2706 13398.53  1498.00 15347.68  1930.31 10447.42  2375.18  136.232   8.7905  110.675   13.525 25.55741 16.13031 
1 1 1  -14   -6    5 o  186.797   10.025 28974.78  3023.69 38632.83  5241.98 24159.00  3701.55  212.467   15.328  168.765   13.652 43.70207 20.52559 
1 1 1  -14   -6    6 o  221.064   19.874 43433.36  7043.50 43433.36  7043.50   0.0000   0.0000  221.064   19.874  ?   ?  0.000000 19.87384 
1 1 1  -14   -6    7 o   33.745   13.313  587.945  1073.35   0.0000   0.0000  587.945  1073.35  ?   ?    33.745   13.313 0.000000 13.31258 
1 1 1  -14   -6    8 o  195.863   9.9916 31993.47  3160.80   0.0000   0.0000 31993.47  3160.80  ?   ?   195.863   9.9916 0.000000 9.991573 
1 1 1  -14   -6    9 o  128.305   7.2826 13591.58  1507.97 13573.16  2002.08 13615.72  2292.49  127.277   9.7817  126.801   11.274 0.4764099 14.92605 
1 1 1  -14   -6   10 o  134.830   7.2416 15021.69  1576.47 15021.69  1576.47   0.0000   0.0000  134.830   7.2416  ?   ?  0.000000 7.241649 
1 1 1  -14   -6   11 o   56.450   13.885  2844.14  1261.37  2844.14  1261.37   0.0000   0.0000   56.450   13.885  ?   ?  0.000000 13.88461 
1 1 1  -14   -6   12 o  167.430   10.142 23560.74  2738.87 23305.45  3374.40 24053.65  4688.81  164.834   12.731  163.092   18.043 1.742584 22.08257 
1 1 1  -14   -6   13 o  142.609   9.8972 17158.12  2273.11 16550.85  2658.55 18808.84  4383.19  138.820   11.934  141.691   19.616 -2.870895 22.96062 
1 1 1  -14   -6   14 o  104.590   5.8331  9026.63  984.711  9484.39  1213.44  8143.81  1685.15  106.778   7.0524   97.172   10.889 9.605583 12.97298 
1 1 1  -14   -6   15 o   58.692   7.4522  2902.74  692.815  2850.60  794.461  3068.29  1415.63   57.740   8.7662   57.622   15.010 0.1175613 17.38263 
1 1 1  -14   -6   16 o   79.360   7.4687  5257.02  949.212  5520.73  1125.97  4609.24  1764.70   80.922   8.7242   70.890   15.769 10.03212 18.02116 
1 1 1  -14   -5    1 o   84.562   10.149  5998.35  1363.03  6571.12  1554.52  4093.62  2834.82   88.274   11.113   67.934   22.291 20.33979 24.90811 
1 1 1  -14   -5    2 o  114.527   9.0000 10873.33  1656.89 11476.81  1986.64  9494.39  3003.03  117.189   10.575  103.243   18.635 13.94563 21.42635 
1 1 1  -14   -5    3 o   61.917   11.032  3274.93  1066.36  3254.31  1147.27  3405.84  2890.73   61.475   11.947   63.737   22.482 -2.261017 25.45942 
1 1 1  -14   -5    4 o   40.308   9.6299  1394.96  620.417  1386.65  876.662  1403.31  878.144   40.529   12.284   40.735   12.283 -0.2066498 17.37108 
1 1 1  -14   -5    5 o   22.006   9.1348  104.297  535.552 -92.6918  762.588  295.999  752.286   24.190   10.496   27.353   11.026 -3.163229 15.22297 
1 1 1  -14   -5    6 o  160.704   15.322 22140.65  3941.90   0.0000   0.0000 22140.65  3941.90  ?   ?   160.704   15.322 0.000000 15.32197 
1 1 1  -14   -5    7 f  106.752   11.289  9586.50  1923.30   0.0000   0.0000  9586.50  1923.30  ?   ?   106.752   11.289 0.000000 11.28895 
1 1 1  -14   -5    8 o  134.905   11.642 15316.38  2520.30   0.0000   0.0000 15316.38  2520.30  ?   ?   134.905   11.642 0.000000 11.64236 
1 1 1  -14   -5    9 o  137.941   11.598 16059.22  2568.60   0.0000   0.0000 16059.22  2568.60  ?   ?   137.941   11.598 0.000000 11.59830 
1 1 1  -14   -5   10 o  184.639   7.3522 28070.39  2199.87 25555.72  3423.69 29838.65  2870.96  173.355   12.266  189.435   9.3521 -16.07961 15.42482 
1 1 1  -14   -5   11 o   23.740   8.4728  404.298  411.707  404.298  411.707   0.0000   0.0000   23.740   8.4728  ?   ?  0.000000 8.472754 
1 1 1  -14   -5   12 o   98.342   11.642  8280.88  1819.26  8280.88  1819.26   0.0000   0.0000   98.342   11.642  ?   ?  0.000000 11.64153 
1 1 1  -14   -5   13 o   66.953   11.760  3901.29  1229.41  3848.62  1329.33  4212.68  3232.12   66.070   12.878   66.838   23.752 -0.7679977 27.01862 
1 1 1  -14   -5   14 o  156.290   10.235 20725.09  2578.05 20507.31  3168.49 21151.70  4434.56  153.501   12.856  150.542   18.571 2.959045 22.58691 
1 1 1  -14   -5   15 o  130.992   5.9256 14135.76  1257.86 14067.49  1572.79 14256.93  2095.35  129.832   7.5074  129.217   10.086 0.6150818 12.57365 
1 1 1  -14   -5   16 o   56.212   8.6488  2695.08  762.600  2695.08  762.600   0.0000   0.0000   56.212   8.6488  ?   ?  0.000000 8.648847 
1 1 1  -14   -5   17 o  104.165   7.4288  9028.49  1245.78  7226.48  1450.55 14093.60  2431.92   92.195   9.8618  127.864   11.872 -35.66898 15.43386 
1 1 1  -14   -4    1 o   62.299   6.9388  3216.79  688.619  3335.48  1042.12  3124.80  917.457   62.557   10.662   60.770   9.6379 1.787403 14.37254 
1 1 1  -14   -4    2 o   47.599   8.8251  1925.22  655.656  2478.42  1085.54  1607.52  822.664   53.304   12.740   43.138   11.542 10.16539 17.19089 
1 1 1  -14   -4    3 o  133.284   11.093 14891.65  2374.23 14891.65  2374.23   0.0000   0.0000  133.284   11.093  ?   ?  0.000000 11.09309 
1 1 1  -14   -4    4 o   33.326   10.948  891.055  683.666  907.083  705.365  642.508  2777.67   33.678   11.123   48.594   20.528 -14.91546 23.34806 
1 1 1  -14   -4    5 o   49.392   10.207  2092.99  789.986  1957.29  837.208  3195.11  2385.94   47.590   11.065   60.928   20.466 -13.33814 23.26560 
1 1 1  -14   -4    6 o   88.328   5.0648  6377.46  721.934  5977.85  843.978  7467.24  1393.76   85.327   6.1448   94.709   9.1971 -9.381821 11.06095 
1 1 1  -14   -4    7 o   64.479   7.1862  3447.00  738.113  4368.10  905.676  1625.08  1273.75   72.540   7.8285   44.699   14.954 27.84106 16.87898 
1 1 1  -14   -4    8 o  152.337   7.2196 19018.36  1782.28 14933.95  2346.40 24589.01  2740.25  133.610   10.933  172.111   9.8660 -38.50162 14.72620 
1 1 1  -14   -4    9 o  155.714   7.7734 19928.22  1961.53 18629.32  2625.50 21569.14  2950.98  149.160   10.938  160.318   11.434 -11.15800 15.82305 
1 1 1  -14   -4   10 o  135.222   11.490 15442.85  2493.91   0.0000   0.0000 15442.85  2493.91  ?   ?   135.222   11.490 0.000000 11.48973 
1 1 1  -14   -4   11 o   84.098   10.182  5994.21  1359.32   0.0000   0.0000  5994.21  1359.32  ?   ?    84.098   10.182 0.000000 10.18171 
1 1 1  -14   -4   12 o   33.062   8.2882  941.137  443.220  1042.46  484.513  421.550  1097.17   34.760   8.6390   32.394   13.221 2.365894 15.79335 
1 1 1  -14   -4   13 o   35.243   14.160  608.250  1236.29  608.250  1236.29   0.0000   0.0000   35.243   14.160  ?   ?  0.000000 14.15995 
1 1 1  -14   -4   14 o   58.032   14.177  3045.57  1321.82  2923.12  1460.09  3601.75  3111.83   56.528   15.483   62.629   23.156 -6.100361 27.85549 
1 1 1  -14   -4   15 o  225.488   8.4474 42590.29  3086.75 41743.25  3529.65 45344.40  6364.60  221.970   9.8125  219.842   18.024 2.128403 20.52153 
1 1 1  -14   -4   16 o  107.327   7.2244  9598.66  1249.20  9945.60  1317.23  6497.95  3937.93  109.144   7.4928   76.429   26.285 32.71537 27.33207 
1 1 1  -14   -4   17 o   93.118   7.6917  7240.90  1150.30  7203.07  1368.01  7332.21  2125.22   92.261   9.2755   90.135   15.083 2.126274 17.70651 
1 1 1  -14   -3    1 o  128.420   5.8837 13477.25  1224.44 14638.84  1776.24 12425.48  1690.19  133.043   8.2797  122.441   8.5724 10.60160 11.91799 
1 1 1  -14   -3    2 o  240.702   7.6196 47628.48  2972.12 48931.15  4210.60 46334.90  4195.88  242.270   10.725  235.590   10.990 6.680557 15.35603 
1 1 1  -14   -3    3 f  190.267   8.0351 29808.11  2477.49 28752.51  2942.40 32379.41  4592.29  185.908   9.8014  194.242   14.698 -8.334595 17.66626 
1 1 1  -14   -3    4 o   79.338   10.175  5308.95  1278.09  5308.95  1278.09   0.0000   0.0000   79.338   10.175  ?   ?  0.000000 10.17539 
1 1 1  -14   -3    5 o  102.564   11.238  8876.11  1837.32  8876.11  1837.32   0.0000   0.0000  102.564   11.238  ?   ?  0.000000 11.23834 
1 1 1  -14   -3    7 o  114.229   5.7061 10649.30  1056.26  9953.90  1119.91 16250.90  3178.48  110.175   6.2987  137.802   14.448 -27.62699 15.76158 
1 1 1  -14   -3    8 o  147.720   6.4345 17842.12  1540.33 19502.91  1877.91 14427.28  2692.78  154.189   7.5156  130.503   12.902 23.68559 14.93113 
1 1 1  -14   -3    9 o  106.311   6.7901  9289.22  1163.69  8114.71  1466.41 11286.86  1912.43   98.712   9.2758  116.234   10.258 -17.52232 13.83014 
1 1 1  -14   -3   10 o   97.782   7.0049  7881.46  1102.62  8266.31  1403.80  7261.65  1781.52   99.678   8.7803   92.240   12.219 7.437912 15.04654 
1 1 1  -14   -3   11 o   60.466   7.9409  3066.42  759.284  2980.15  1076.11  3151.95  1071.49   58.511   11.757   60.329   11.377 -1.818676 16.36056 
1 1 1  -14   -3   12 o  108.158   9.3122  9824.95  1616.27   0.0000   0.0000  9824.95  1616.27  ?   ?   108.158   9.3122 0.000000 9.312225 
1 1 1  -14   -3   13 o   45.929   7.2590  1779.99  522.327  1641.60  613.508  2144.57  995.760   43.664   8.9704   49.230   12.468 -5.565926 15.35977 
1 1 1  -14   -3   14 o   35.786   13.714  830.991  1113.44  830.991  1113.44   0.0000   0.0000   35.786   13.714  ?   ?  0.000000 13.71439 
1 1 1  -14   -3   15 o  145.792   12.655 18602.64  2960.29 18602.64  2960.29   0.0000   0.0000  145.792   12.655  ?   ?  0.000000 12.65535 
1 1 1  -14   -3   16 o   82.769   6.1947  5685.57  824.862  5942.04  964.531  4987.35  1591.45   84.309   7.1265   74.180   13.745 10.12881 15.48273 
1 1 1  -14   -3   17 o   99.433   7.3385  8234.25  1174.13  8170.85  1451.13  8354.44  1997.99   98.289   9.2183   97.475   12.971 0.8138428 15.91268 
1 1 1  -14   -2    1 o   30.474   9.3891  770.797  509.461  785.643  864.659  762.903  630.534   33.472   12.234   31.181   10.521 2.290735 16.13516 
1 1 1  -14   -2    2 o  110.683   6.1094 10053.75  1091.57 10489.32  1549.97  9625.13  1537.55  112.385   8.5753  107.526   8.9040 4.858574 12.36189 
1 1 1  -14   -2    3 o   45.614   5.9820  1730.07  431.524  1728.81  509.001  1733.30  813.676   45.354   7.1632   44.659   11.249 0.6950874 13.33606 
1 1 1  -14   -2    4 o  113.527   5.5550 10527.92  1021.98 10632.56  1237.93 10303.97  1810.98  113.679   6.7501  110.831   10.198 2.848343 12.22924 
1 1 1  -14   -2    5 o   88.489   6.5418  6448.29  931.430  7017.02  1209.66  5620.00  1459.81   91.920   8.2071   81.224   11.405 10.69594 14.05089 
1 1 1  -14   -2    6 o   60.570   12.400  3187.08  1176.16  3187.08  1176.16   0.0000   0.0000   60.570   12.400  ?   ?  0.000000 12.40016 
1 1 1  -14   -2    7 o  207.682   9.8194 35735.85  3304.78 33129.76  4359.79 39255.75  5066.83  197.504   13.707  214.354   14.675 -16.84953 20.08029 
1 1 1  -14   -2    8 o   89.758   6.1339  6613.10  886.866  6741.57  936.981  5507.63  2748.59   90.574   6.4254   77.252   21.278 13.32202 22.22694 
1 1 1  -14   -2    9 o  155.814   6.6133 19865.68  1669.85 19894.48  2005.44 19800.56  3015.36  155.382   7.9915  153.316   12.239 2.066299 14.61666 
1 1 1  -14   -2   10 o  139.280   7.3027 15964.69  1642.54 13976.23  2156.07 18714.85  2535.62  129.264   10.380  149.630   10.524 -20.36595 14.78198 
1 1 1  -14   -2   11 o   89.814   6.7675  6657.83  977.751  7199.49  1272.13  5875.98  1528.36   92.927   8.5433   82.826   11.714 10.10073 14.49810 
1 1 1  -14   -2   12 o  136.262   6.7881 15279.26  1498.92 16709.69  1718.69 10734.45  3063.52  142.075   7.4914  108.253   18.102 33.82153 19.59132 
1 1 1  -14   -2   13 o   93.690   10.815  7489.67  1611.82   0.0000   0.0000  7489.67  1611.82  ?   ?    93.690   10.815 0.000000 10.81486 
1 1 1  -14   -2   14 o   99.360   10.643  8414.98  1686.96   0.0000   0.0000  8414.98  1686.96  ?   ?    99.360   10.643 0.000000 10.64256 
1 1 1  -14   -2   15 o   41.198   14.910  1358.76  1279.81  1358.76  1279.81   0.0000   0.0000   41.198   14.910  ?   ?  0.000000 14.90983 
1 1 1  -14   -2   16 o  167.889   13.737 25155.41  3704.68 25155.41  3704.68   0.0000   0.0000  167.889   13.737  ?   ?  0.000000 13.73699 
1 1 1  -14   -2   17 o  123.291   10.025 12929.62  1985.54 12929.62  1985.54   0.0000   0.0000  123.291   10.025  ?   ?  0.000000 10.02464 
1 1 1  -14   -1    1 o  144.723   11.168 17629.16  2598.85   0.0000   0.0000 17629.16  2598.85  ?   ?   144.723   11.168 0.000000 11.16754 
1 1 1  -14   -1    2 o   59.510   10.596  3036.78  984.419   0.0000   0.0000  3036.78  984.419  ?   ?    59.510   10.596 0.000000 10.59621 
1 1 1  -14   -1    3 o   93.737   5.3433  7197.30  808.307  7200.87  973.299  7189.37  1451.06   93.529   6.4613   92.514   9.8294 1.014206 11.76283 
1 1 1  -14   -1    4 o  224.010   8.1127 41384.86  2945.03 42614.23  3595.92 38880.42  5132.43  226.403   9.8010  212.226   15.020 14.17702 17.93526 
1 1 1  -14   -1    5 o  213.724   6.9907 37496.81  2421.20 37775.35  3319.14 37180.04  3539.69  213.295   9.6026  211.199   10.342 2.095200 14.11286 
1 1 1  -14   -1    6 o   43.485   6.2545  1578.38  428.065  1726.56  488.529  1088.43  888.312   45.397   6.8540   36.963   12.487 8.433952 14.24467 
1 1 1  -14   -1    7 o   47.405   12.370  1957.33  960.344  1957.33  960.344   0.0000   0.0000   47.405   12.370  ?   ?  0.000000 12.37014 
1 1 1  -14   -1    8 o   75.413   8.8753  4752.67  1063.87  4563.72  1163.15  5719.89  2631.64   73.573   10.016   78.843   20.431 -5.270226 22.75375 
1 1 1  -14   -1    9 o   56.551   5.7449  2637.05  519.162  2595.20  581.780  2800.64  1150.35   55.952   6.5397   56.678   12.824 -0.7263031 14.39522 
1 1 1  -14   -1   10 o   75.188   5.8682  4646.22  709.343  3907.52  768.933  8865.66  1837.73   68.693   7.0055  102.483   11.251 -33.79041 13.25346 
1 1 1  -14   -1   11 o   78.597   13.130  5369.50  1613.40   0.0000   0.0000  5369.50  1613.40  ?   ?    78.597   13.130 0.000000 13.13040 
1 1 1  -14   -1   12 o   66.729   6.2265  3685.97  665.533  3506.54  695.274  5649.68  2300.10   64.961   6.7008   77.731   18.523 -12.76972 19.69770 
1 1 1  -14   -1   13 o   79.840   5.6915  5250.93  731.561  5104.42  854.214  5654.08  1416.96   78.441   6.7868   81.113   11.069 -2.671127 12.98381 
1 1 1  -14   -1   14 o   64.688   12.943  3710.03  1309.38   0.0000   0.0000  3710.03  1309.38  ?   ?    64.688   12.943 0.000000 12.94252 
1 1 1  -14   -1   17 o   53.242   9.3557  2448.73  777.761  2448.73  777.761   0.0000   0.0000   53.242   9.3557  ?   ?  0.000000 9.355745 
1 1 1  -14    0    1 o  102.850   4.7193  8622.61  786.573  8008.10  993.474  9654.93  1287.65   98.705   6.2432  108.122   7.3933 -9.416954 9.676700 
1 1 1  -14    0    2 o  210.818   9.4775 36894.06  3237.85 37054.16  4520.07 36725.33  4640.33  208.391   13.457  207.109   13.907 1.282318 19.35132 
1 1 1  -14    0    3 f   96.364   6.6485  7650.26  1031.88  9096.19  1384.16  5841.35  1548.17  104.680   8.2258   82.565   11.916 22.11479 14.47932 
1 1 1  -14    0    4 o   25.738   7.4723  556.154  330.055  432.051  369.425  1047.08  734.755   23.732   8.0527   35.553   11.323 -11.82103 13.89428 
1 1 1  -14    0    5 o   60.452   5.1462  3003.70  499.350  2702.91  567.635  4033.11  1050.10   57.125   6.2329   69.063   9.6461 -11.93711 11.48461 
1 1 1  -14    0    6 o  154.398   5.8529 19491.44  1464.43 20022.28  1943.66 18794.41  2227.22  155.977   7.6896  150.364   9.1844 5.613281 11.97846 
1 1 1  -14    0    7 o   32.926   6.7038  919.812  345.543  931.326  384.132  870.990  791.015   33.046   7.3617   33.816   11.772 -0.7699852 13.88428 
1 1 1  -14    0    8 o   90.477   8.3489  6796.13  1210.30  6796.69  1383.07  6794.30  2500.80   90.132   9.6177   86.809   18.351 3.322762 20.71862 
1 1 1  -14    0    9 o   61.523   12.148  3273.01  1168.18  3819.06  1259.85 -75.0075  3119.60   66.586   12.122   48.040   21.030 18.54548 24.27342 
1 1 1  -14    0   10 o  142.203   8.9971 16774.97  2062.65 13099.89  2333.06 29929.37  4413.95  124.572   11.694  186.783   14.701 -62.21125 18.78504 
1 1 1  -14    0   11 o   47.293   15.804  1881.76  1422.70   0.0000   0.0000  1881.76  1422.70  ?   ?    47.293   15.804 0.000000 15.80401 
1 1 1  -14    0   12 o   43.914   14.011  1661.87  1124.70   0.0000   0.0000  1661.87  1124.70  ?   ?    43.914   14.011 0.000000 14.01127 
1 1 1  -14    0   13 o   82.032   5.9122  5550.18  780.667  5686.21  934.706  5236.42  1419.53   82.736   7.0383   77.752   11.623 4.984207 13.58790 
1 1 1  -14    0   14 o  116.266   9.5882 11410.14  1790.42 11410.14  1790.42   0.0000   0.0000  116.266   9.5882  ?   ?  0.000000 9.588196 
1 1 1  -14    0   15 o  106.542   12.090  9942.83  2050.48  9942.83  2050.48   0.0000   0.0000  106.542   12.090  ?   ?  0.000000 12.09034 
1 1 1  -14    0   16 o   34.351   8.6271  1031.64  479.579   0.0000   0.0000  1031.64  479.579  ?   ?    34.351   8.6271 0.000000 8.627073 
1 1 1  -14    0   17 o   34.524   14.958   90.563  1544.37   0.0000   0.0000   90.563  1544.37  ?   ?    34.524   14.958 0.000000 14.95833 
1 1 1  -14    1    1 o   35.450   6.5380  1061.79  361.756  1239.25  422.166  571.390  701.792   38.263   7.0688   29.479   10.977 8.784521 13.05642 
1 1 1  -14    1    2 o  308.908   10.858 79830.43  5435.61 84661.20  6651.04 70114.70  9432.34  315.983   12.989  277.038   21.170 38.94504 24.83720 
1 1 1  -14    1    3 o   32.611   7.5348  909.517  390.190  1054.84  441.898  395.287  831.250   35.097   7.9535   29.206   11.654 5.890146 14.10938 
1 1 1  -14    1    4 o   48.455   6.8237  1963.36  520.976  2169.36  616.527  1448.95  974.258   50.772   7.7380   41.385   13.023 9.386665 15.14804 
1 1 1  -14    1    5 o  149.056   5.8674 18174.04  1417.26 19651.98  1893.98 16293.41  2136.48  154.516   7.5639  139.774   9.4885 14.74219 12.13437 
1 1 1  -14    1    6 o  151.756   5.7262 18824.22  1408.22 19112.92  1874.18 18449.90  2134.10  152.415   7.5880  149.087   8.8733 3.328217 11.67533 
1 1 1  -14    1    7 o  131.582   7.1066 14246.53  1509.74 14246.53  1509.74   0.0000   0.0000  131.582   7.1066  ?   ?  0.000000 7.106627 
1 1 1  -14    1    8 o   40.079   12.372  1353.27  884.077  1431.45  945.017  805.129  2502.42   41.214   12.802   47.302   19.700 -6.087620 23.49424 
1 1 1  -14    1    9 o  103.271   9.9908  8921.92  1651.09  9814.99  1872.92  5807.45  3497.59  108.068   10.841   78.431   24.673 29.63776 26.94989 
1 1 1  -14    1   10 o  126.633   7.0388 13197.67  1438.76 14186.34  2020.80 12181.28  2048.93  130.446   9.6276  120.460   10.604 9.985451 14.32265 
1 1 1  -14    1   11 o   41.175   15.319  1213.95  1366.13   0.0000   0.0000  1213.95  1366.13  ?   ?    41.175   15.319 0.000000 15.31917 
1 1 1  -14    1   12 o   32.070   9.0439  882.170  490.340  670.307  531.000  2108.79  1277.68   28.950   9.6549   48.697   14.845 -19.74744 17.70870 
1 1 1  -14    1   13 o   83.569   5.7943  5756.26  779.859  5319.72  874.247  7456.76  1725.48   80.063   6.8027   92.956   11.715 -12.89381 13.54657 
1 1 1  -14    1   14 o  143.992   5.9665 17044.16  1392.24 18139.10  1763.31 15231.63  2268.70  147.997   7.3522  133.739   10.554 14.25778 12.86223 
1 1 1  -14    1   15 o  108.693   7.4316  9887.87  1301.15  8207.05  2066.87 10991.26  1674.63   95.382   13.771  113.701   9.1665 -18.31927 16.54259 
1 1 1  -14    1   16 o   62.399   5.4370  3228.22  544.288  2819.01  728.682  3744.69  818.624   57.493   8.0411   66.512   7.7398 -9.018356 11.16076 
1 1 1  -14    1   17 f   92.638   14.545  7767.53  2111.63   0.0000   0.0000  7767.53  2111.63  ?   ?    92.638   14.545 0.000000 14.54516 
1 1 1  -14    2    2 o  141.615   5.6992 16396.44  1307.91 17835.86  1745.91 14555.56  1974.43  147.275   7.3154  132.156   9.2781 15.11818 11.81512 
1 1 1  -14    2    3 o  101.459   5.1866  8425.12  849.917  9064.74  1090.04  7433.26  1357.39  104.972   6.4389   94.321   8.9894 10.65141 11.05754 
1 1 1  -14    2    4 f   68.686   5.9610  3888.79  656.922  3384.44  820.708  4788.12  1095.93   63.549   8.1578   75.480   9.1464 -11.93190 12.25583 
1 1 1  -14    2    5 o  105.038   8.7951  9190.41  1483.30  9190.41  1483.30   0.0000   0.0000  105.038   8.7951  ?   ?  0.000000 8.795100 
1 1 1  -14    2    6 o  153.271   5.7818 19202.57  1436.07 18992.38  1901.94 19481.33  2190.27  151.711   7.7621  153.242   8.8577 -1.530716 11.77750 
1 1 1  -14    2    7 o   82.021   6.7922  5549.89  894.682  5508.03  1326.34  5584.83  1211.93   80.769   10.373   81.649   9.3268 -0.8796616 13.94954 
1 1 1  -14    2    8 o  204.201   9.4987 34517.79  3143.24 34884.93  4441.49 34149.42  4448.95  202.648   13.604  200.368   13.786 2.279907 19.36748 
1 1 1  -14    2    9 o   66.730   13.713  3895.98  1433.27  3887.64  1545.11  3947.42  3837.04   66.345   14.753   68.646   25.647 -2.301247 29.58761 
1 1 1  -14    2   10 o   49.033   6.3367  2001.11  491.726  1888.06  727.430  2096.24  667.269   46.810   9.8988   49.692   8.5974 -2.882023 13.11112 
1 1 1  -14    2   11 o   52.760   8.1743  2355.85  676.282  2330.19  764.645  2448.02  1449.21   52.133   9.3966   52.328   15.779 -0.1951256 18.36491 
1 1 1  -14    2   12 o   45.108   15.467  1719.28  1363.12   0.0000   0.0000  1719.28  1363.12  ?   ?    45.108   15.467 0.000000 15.46745 
1 1 1  -14    2   13 o  103.034   4.9714  8683.25  830.068  7537.21  1125.10 10052.14  1229.64   95.200   7.3498  110.169   6.9227 -14.96841 10.09668 
1 1 1  -14    2   14 o   36.530   6.7213  1135.76  383.229  1139.76  532.455  1131.46  552.010   36.161   9.0950   36.012   9.3694 0.1484795 13.05773 
1 1 1  -14    2   15 o   38.033   8.1845  1258.57  489.486  1922.60  1282.65  1145.38  529.564   45.930   14.991   36.097   9.0654 9.832787 17.51864 
1 1 1  -14    2   16 o   55.876   5.8495  2601.34  521.813  2074.44  701.782  3252.85  780.368   48.820   9.2081   61.887   7.9661 -13.06654 12.17572 
1 1 1  -14    2   17 f  152.476   14.407 20855.06  3517.64   0.0000   0.0000 20855.06  3517.64  ?   ?   152.476   14.407 0.000000 14.40689 
1 1 1  -14    3    1 o  126.988   8.0397 13348.93  1645.93 12646.35  2050.98 14620.04  2758.69  122.710   10.412  130.653   13.211 -7.942604 16.82099 
1 1 1  -14    3    2 o   37.868   10.962  1228.28  711.251  1344.13  764.341  480.183  1942.31   39.527   11.341   41.074   17.249 -1.547176 20.64330 
1 1 1  -14    3    3 o  143.367   6.6385 16859.77  1542.32 17602.21  1758.77 14388.00  3209.08  146.077   7.4545  128.102   15.793 17.97552 17.46388 
1 1 1  -14    3    4 o   88.009   9.2970  6492.60  1305.87  6492.60  1305.87   0.0000   0.0000   88.009   9.2970  ?   ?  0.000000 9.297000 
1 1 1  -14    3    5 o  166.349   11.941 23386.31  3197.65   0.0000   0.0000 23386.31  3197.65  ?   ?   166.349   11.941 0.000000 11.94133 
1 1 1  -14    3    6 o   96.507   5.3560  7624.52  834.339  8546.38  1051.49  6057.50  1370.92  101.977   6.3952   84.792   10.181 17.18475 12.02257 
1 1 1  -14    3    7 o  150.267   6.6183 18491.85  1611.62 16850.01  2422.67 19795.14  2158.49  141.902   10.612  154.666   8.6465 -12.76421 13.68869 
1 1 1  -14    3    8 o  173.252   6.9504 24607.16  1951.38 25603.67  2379.13 22558.67  3411.11  176.279   8.3284  163.071   13.017 13.20816 15.45298 
1 1 1  -14    3    9 o  122.024   7.1341 12264.16  1404.58 13223.95  2169.47 11571.52  1842.97  125.454   10.776  117.686   9.7515 7.768173 14.53303 
1 1 1  -14    3   10 o   55.339   5.2371  2523.85  464.071  3112.50  619.778  1772.66  700.137   61.291   6.3312   45.286   9.8229 16.00452 11.68645 
1 1 1  -14    3   11 o   57.202   6.9920  2736.48  634.651  2729.12  705.881  2767.51  1449.75   56.894   7.8666   55.160   15.549 1.733837 17.42591 
1 1 1  -14    3   12 o  113.482   12.213 11149.60  2210.54   0.0000   0.0000 11149.60  2210.54  ?   ?   113.482   12.213 0.000000 12.21263 
1 1 1  -14    3   13 o   60.825   5.2748  3053.55  514.782  3109.66  746.688  3002.72  710.671   60.756   7.7612   59.761   7.5037 0.9952698 10.79551 
1 1 1  -14    3   14 o  138.868   5.5543 15865.78  1249.93 15524.70  1756.83 16215.41  1778.71  136.050   8.0037  139.099   7.9237 -3.049515 11.26252 
1 1 1  -14    3   15 o   73.791   13.931  5019.74  1604.79  5019.74  1604.79   0.0000   0.0000   73.791   13.931  ?   ?  0.000000 13.93092 
1 1 1  -14    3   16 o   40.108   6.7804  1367.61  424.995  1234.20  628.032  1480.31  577.242   37.433   10.114   41.197   8.9060 -3.764202 13.47609 
1 1 1  -14    3   17 o   90.097   8.0234  6841.75  1159.19  7219.71  1369.74  5887.90  2175.97   91.965   9.3196   78.101   17.613 13.86420 19.92631 
1 1 1  -14    4    1 o   75.681   8.5060  4788.06  1025.14  5002.55  1166.61  4061.11  2147.71   77.082   9.5434   66.550   18.984 10.53171 21.24756 
1 1 1  -14    4    2 o   89.039   8.0860  6589.72  1154.01  6959.02  1328.67  5455.60  2328.43   91.218   9.1103   76.992   18.820 14.22597 20.90949 
1 1 1  -14    4    3 o   71.057   8.2412  4219.14  931.353  4141.01  1046.78  4515.97  2040.31   70.054   9.4628   70.356   17.863 -0.3021011 20.21462 
1 1 1  -14    4    4 o   78.760   4.9210  5077.77  624.934  4897.64  770.177  5424.95  1069.23   77.109   6.2163   80.690   8.2952 -3.580162 10.36595 
1 1 1  -14    4    5 o  124.380   6.7503 12716.67  1355.50 11713.32  1833.91 13924.89  2012.45  118.475   9.6355  129.222   9.6805 -10.74665 13.65851 
1 1 1  -14    4    6 o   99.554   6.6483  8153.02  1066.41  8568.76  1406.86  7591.51  1634.99  101.562   8.6297   94.872   10.829 6.689529 13.84669 
1 1 1  -14    4    7 o   13.339   6.2263 -316.4888  331.678 -278.6043  355.487 -571.2309  921.813   14.298   6.5947   23.627   10.794 -9.329197 12.64918 
1 1 1  -14    4    8 o   99.460   6.6780  8141.36  1070.10  8141.36  1070.10   0.0000   0.0000   99.460   6.6780  ?   ?  0.000000 6.678038 
1 1 1  -14    4    9 o   89.267   11.900  6823.23  1678.58  6823.23  1678.58   0.0000   0.0000   89.267   11.900  ?   ?  0.000000 11.90017 
1 1 1  -14    4   10 f   75.900   5.7762  4748.41  705.130  4103.30  1000.43  5385.27  994.012   69.633   9.0820   80.344   7.7299 -10.71127 11.92616 
1 1 1  -14    4   11 o  211.783   7.9207 37251.18  2718.39 35470.05  3279.98 41158.39  4857.99  205.286   9.8595  216.839   13.898 -11.55338 17.04014 
1 1 1  -14    4   12 o  224.810   10.287 42675.21  3747.62 42615.28  5193.45 42740.33  5413.24  219.751   14.668  219.253   15.332 0.4983673 21.21836 
1 1 1  -14    4   13 o   26.461   7.8434  592.669  360.357  533.563  563.894  633.469  468.505   27.238   9.8909   27.815   9.0590 -0.5771656 13.41252 
1 1 1  -14    4   14 o  123.067   5.3457 12472.88  1066.10 12619.59  1532.64 12335.35  1483.93  122.481   7.7619  121.183   7.5948 1.297539 10.85944 
1 1 1  -14    4   15 o  137.821   8.4850 16066.54  1885.86 12220.77  2879.09 18956.50  2495.80  114.243   15.990  148.159   10.462 -33.91649 19.10820 
1 1 1  -14    4   16 o   54.577   10.270  2612.73  875.000  1604.85  1895.76  2885.57  986.347   45.851   17.808   57.110   11.057 -11.25961 20.96131 
1 1 1  -14    5    1 o   86.646   5.9942  6167.82  836.477  6217.43  1246.56  6127.18  1128.19   86.248   9.0539   85.845   8.2100 0.4026871 12.22196 
1 1 1  -14    5    2 o   43.876   17.182  1152.09  1776.08   0.0000   0.0000  1152.09  1776.08  ?   ?    43.876   17.182 0.000000 17.18196 
1 1 1  -14    5    3 o   46.158   10.787  1845.41  792.342  1742.94  861.396  2408.76  2019.71   44.787   11.729   53.945   18.809 -9.158478 22.16632 
1 1 1  -14    5    4 o  152.994   5.5972 19113.83  1387.73 18009.71  1828.56 20613.51  2131.08  147.823   7.6596  157.925   8.3568 -10.10265 11.33602 
1 1 1  -14    5    5 o  104.712   6.8459  9023.06  1155.27 10378.61  1550.16  7329.57  1732.64  111.850   8.6187   92.885   11.775 18.96541 14.59246 
1 1 1  -14    5    6 o   32.973   8.5256  930.033  458.923  1246.22  523.847 -113.6521  951.735   38.131   8.6733   26.892   11.697 11.23848 14.56192 
1 1 1  -14    5    7 o  114.949   4.7344 10767.50  881.918 10729.93  1255.72 10804.07  1238.90  114.204   6.8161  114.629   6.6985 -0.4247437 9.556667 
1 1 1  -14    5    8 o   48.603   5.8120  1959.33  448.692  1519.72  585.445  2585.14  698.515   42.080   8.8651   55.437   8.0075 -13.35641 11.94613 
1 1 1  -14    5    9 o  160.301   8.4713 21385.74  2192.78 18097.17  3206.78 24273.76  3005.15  144.239   13.891  169.299   11.014 -25.06012 17.72736 
1 1 1  -14    5   10 o  112.026   6.4847 10370.90  1172.20  9591.88  1665.39 11135.79  1650.21  106.412   9.7667  115.119   8.9153 -8.707405 13.22383 
1 1 1  -14    5   11 o  110.346   8.0118 10169.41  1422.90  9566.09  1974.72 10820.91  2052.07  105.213   11.784  112.153   11.451 -6.939674 16.43181 
1 1 1  -14    5   12 o  154.835   8.3730 20070.68  2093.09 22085.20  2854.82 17729.01  3077.91  160.572   11.038  141.865   13.553 18.70702 17.47938 
1 1 1  -14    5   13 o  168.702   7.0565 23682.77  1929.15 21832.34  2397.81 27078.77  3248.35  160.224   9.2745  176.383   11.426 -16.15887 14.71625 
1 1 1  -14    5   14 o   64.425   7.8616  3533.52  803.747  4389.07  1644.92  3265.19  921.206   67.901   15.314   61.187   9.6070 6.714127 18.07793 
1 1 1  -14    5   15 o  147.745   8.8162 18461.03  2101.19 14566.24  3220.15 21348.92  2772.83  125.107   16.268  157.161   10.956 -32.05413 19.61338 
1 1 1  -14    5   16 o   25.591   10.099  350.776  617.916   38.111  1810.55  391.995  657.385   36.326   15.958   26.549   10.436 9.776310 19.06769 
1 1 1  -14    6    1 o   82.830   6.0419  5636.44  805.392  5636.44  805.392   0.0000   0.0000   82.830   6.0419  ?   ?  0.000000 6.041860 
1 1 1  -14    6    2 o   78.641   8.5709  5156.14  1074.58  5223.38  1213.35  4911.59  2313.94   78.853   9.6999   73.324   19.234 5.529221 21.54186 
1 1 1  -14    6    3 o  138.240   15.555 16551.01  3424.08   0.0000   0.0000 16551.01  3424.08  ?   ?   138.240   15.555 0.000000 15.55479 
1 1 1  -14    6    4 o  136.678   10.027 15581.22  2205.34 15581.22  2205.34   0.0000   0.0000  136.678   10.027  ?   ?  0.000000 10.02680 
1 1 1  -14    6    5 o   64.158   6.9997  3414.11  715.948  3942.03  884.913  2413.70  1218.17   68.744   8.0989   52.397   14.056 16.34684 16.22198 
1 1 1  -14    6    7 o   59.681   4.7538  2923.33  455.954  3161.82  653.692  2697.36  636.292   61.726   6.6395   56.866   7.0564 4.859871 9.688957 
1 1 1  -14    6    8 o  150.675   6.4498 18660.67  1574.85 16913.71  1950.87 21928.86  2668.33  142.477   8.4880  161.302   10.261 -18.82530 13.31700 
1 1 1  -14    6    9 o  121.958   6.9452 12320.44  1366.94 13705.99  2117.01 11329.74  1790.12  126.996   10.377  115.776   9.6287 11.22049 14.15632 
1 1 1  -14    6   10 o   31.039   8.4481  829.686  436.306  211.474  1248.17  915.740  465.684   32.371   13.723   32.550   8.6722 -0.1794395 16.23333 
1 1 1  -14    6   11 o   95.583   12.667  8017.89  1913.68   0.0000   0.0000  8017.89  1913.68  ?   ?    95.583   12.667 0.000000 12.66668 
1 1 1  -14    6   12 o  120.322   7.6292 12128.03  1479.88 12574.96  1930.16 11490.57  2305.15  121.186   9.9153  113.890   12.706 7.295715 16.11728 
1 1 1  -14    6   13 o   69.742   7.7698  4131.40  863.210  4031.63  1664.38  4168.12  1009.61   64.513   15.999   69.433   9.1994 -4.919609 18.45494 
1 1 1  -14    6   14 o   89.087   6.6181  6618.07  948.623  5744.32  1983.66  6877.14  1080.14   77.730   16.270   90.495   7.4311 -12.76459 17.88662 
1 1 1  -14    6   15 o   99.693   7.9732  8373.06  1277.33 10932.10  2470.35  7439.21  1492.31  109.775   14.221   92.883   10.076 16.89202 17.42877 
1 1 1  -14    7    1 f   37.952   11.913  1199.34  815.931   0.0000   0.0000  1199.34  815.931  ?   ?    37.952   11.913 0.000000 11.91349 
1 1 1  -14    7    2 o   74.971   11.576  4797.28  1361.08  4797.28  1361.08   0.0000   0.0000   74.971   11.576  ?   ?  0.000000 11.57578 
1 1 1  -14    7    4 o  190.872   6.9429 29885.33  2147.52 28013.10  2600.36 33901.34  3808.48  184.150   8.7138  200.704   11.761 -16.55440 14.63718 
1 1 1  -14    7    6 o   67.317   8.3507  3805.88  891.408  3805.88  891.408   0.0000   0.0000   67.317   8.3507  ?   ?  0.000000 8.350699 
1 1 1  -14    7    7 o  159.672   12.182 21877.48  3128.44 21877.48  3128.44   0.0000   0.0000  159.672   12.182  ?   ?  0.000000 12.18240 
1 1 1  -14    7    8 o  115.150   9.3349 11188.22  1726.94   0.0000   0.0000 11188.22  1726.94  ?   ?   115.150   9.3349 0.000000 9.334897 
1 1 1  -14    7    9 o   17.371   7.3529   24.385  357.494 -47.8228  1060.34   33.646  379.727   28.474   12.366   17.982   7.5930 10.49118 14.51082 
1 1 1  -14    7   10 o   79.283   5.7200  5191.02  729.971  5908.28  1574.25  4994.56  823.899   82.064   12.210   77.511   6.6228 4.552917 13.89009 
1 1 1  -14    7   11 o   44.577   9.4271  1740.92  659.713  1929.49  771.501  1227.94  1272.45   46.661   10.461   39.767   14.787 6.894039 18.11316 
1 1 1  -14    7   12 o   55.745   5.4830  2587.96  488.906  2956.67  738.152  2299.80  652.566   58.800   7.9505   51.712   8.0489 7.087624 11.31353 
1 1 1  -14    7   13 o   79.934   6.8644  5352.97  880.556  3568.93  1922.11  5826.85  990.624   59.876   18.198   83.193   7.4260 -23.31749 19.65498 
1 1 1  -14    7   14 o   51.581   9.9099  2334.67  798.247  3180.80  2237.58  2211.29  854.469   57.029   19.802   49.821   10.888 7.208389 22.59786 
1 1 1  -14    8    1 o  123.030   20.255 13787.29  3897.66   0.0000   0.0000 13787.29  3897.66  ?   ?   123.030   20.255 0.000000 20.25457 
1 1 1  -14    8    4 o  102.579   10.524  8904.51  1724.72  8904.51  1724.72   0.0000   0.0000  102.579   10.524  ?   ?  0.000000 10.52450 
1 1 1  -14    8    6 o   63.595   11.102  3518.75  1102.48   0.0000   0.0000  3518.75  1102.48  ?   ?    63.595   11.102 0.000000 11.10166 
1 1 1  -14    8    7 o   88.867   5.5263  6502.90  791.907  6376.16  954.888  6782.07  1417.22   87.641   6.7760   89.204   9.9746 -1.562828 12.05849 
1 1 1  -14    8    8 o  122.962   7.2356 12554.18  1435.44   0.0000   0.0000 12554.18  1435.44  ?   ?   122.962   7.2356 0.000000 7.235641 
1 1 1  -14    8    9 o   63.699   8.5030  3447.74  855.815   0.0000   0.0000  3447.74  855.815  ?   ?    63.699   8.5030 0.000000 8.503020 
1 1 1  -14    8   10 o   63.861   7.2206  3436.10  734.121  3958.46  942.313  2629.51  1170.95   68.023   8.7513   53.421   13.516 14.60236 16.10149 
1 1 1  -14    8   11 f   56.380   8.3217  2736.42  737.466  2852.78  877.482  2456.54  1360.86   56.952   9.8650   50.734   15.289 6.217979 18.19496 
1 1 1  -14    8   12 o  101.829   5.6697  8583.82  931.890  8921.20  1205.70  8083.25  1468.65  103.128   7.2609   96.997   9.4639 6.131126 11.92837 
1 1 1  -14    8   13 o  121.722   6.9333 12355.37  1361.96 12591.29  1630.41 11810.57  2477.57  122.149   8.2856  114.540   13.615 7.609322 15.93762 
1 1 1  -14    9    1 o  101.426   6.6999  8490.54  1095.02  7041.36  1643.54  9647.31  1468.40   90.716   11.434  107.567   8.4929 -16.85110 14.24312 
1 1 1  -14    9    2 o   81.609   8.2179  5571.61  1072.03   0.0000   0.0000  5571.61  1072.03  ?   ?    81.609   8.2179 0.000000 8.217916 
1 1 1  -14    9    3 f  189.599   12.659 30930.02  3867.12   0.0000   0.0000 30930.02  3867.12  ?   ?   189.599   12.659 0.000000 12.65901 
1 1 1  -14    9    4 o  131.036   7.0551 14220.08  1492.61   0.0000   0.0000 14220.08  1492.61  ?   ?   131.036   7.0551 0.000000 7.055079 
1 1 1  -14    9    5 o  104.917   8.9755  9267.78  1511.33  9267.78  1511.33   0.0000   0.0000  104.917   8.9755  ?   ?  0.000000 8.975480 
1 1 1  -14    9    6 o  110.679   9.1805 10324.39  1631.73 10324.39  1631.73   0.0000   0.0000  110.679   9.1805  ?   ?  0.000000 9.180490 
1 1 1  -14    9    7 o   92.366   5.2780  7016.15  786.731  7111.52  1013.42  6871.48  1248.10   92.547   6.8050   90.303   8.6340 2.243088 10.99340 
1 1 1  -14    9    8 o   34.634   13.650  721.117  1127.47  721.117  1127.47   0.0000   0.0000   34.634   13.650  ?   ?  0.000000 13.65026 
1 1 1  -14    9    9 o   73.499   6.9526  4535.96  818.271  4535.96  818.271   0.0000   0.0000   73.499   6.9526  ?   ?  0.000000 6.952607 
1 1 1  -14    9   10 o   26.874   7.5919  623.381  345.214  527.060  558.153  683.054  439.321   26.870   9.8277   28.280   8.7198 -1.410563 13.13840 
1 1 1  -14    9   11 o   46.912   10.878  1970.07  810.877  1970.07  810.877   0.0000   0.0000   46.912   10.878  ?   ?  0.000000 10.87781 
1 1 1  -14    9   12 o  113.483   6.1749 10683.04  1131.31 10652.29  1479.34 10726.34  1755.77  112.345   8.1819  111.789   9.7907 0.5562210 12.75933 
1 1 1  -14   10    1 o   56.103   4.9377  2593.01  444.340  2737.04  580.949  2389.98  689.747   57.351   6.3579   53.045   8.2958 4.306282 10.45190 
1 1 1  -14   10    2 o  114.925   6.8491 10930.45  1269.78   0.0000   0.0000 10930.45  1269.78  ?   ?   114.925   6.8491 0.000000 6.849107 
1 1 1  -14   10    3 o   33.648   7.7553  974.824  414.207  797.630  1043.52  1007.96  451.281   34.846   13.295   34.161   8.2459 0.6850739 15.64462 
1 1 1  -14   10    4 o  113.527   5.8088 10608.77  1065.09  9949.67  1996.96 10870.81  1259.14  107.440   11.657  114.592   6.8112 -7.152351 13.50068 
1 1 1  -14   10    5 o   41.628   12.968  1512.64  968.823   0.0000   0.0000  1512.64  968.823  ?   ?    41.628   12.968 0.000000 12.96786 
1 1 1  -14   10    6 f   16.900   6.5961  146.810  261.090  143.364  372.726  150.130  365.843   19.187   7.7517   19.143   7.6987 0.4454422E-01 10.92517 
1 1 1  -14   10    7 o   75.517   8.4989  4854.43  1021.99  4854.43  1021.99   0.0000   0.0000   75.517   8.4989  ?   ?  0.000000 8.498858 
1 1 1  -14   10    8 o   98.447   11.964  8633.86  1869.42  8633.86  1869.42   0.0000   0.0000   98.447   11.964  ?   ?  0.000000 11.96375 
1 1 1  -14   10    9 o   33.862   8.8024  1008.55  487.491  1548.71  1191.12  899.870  534.288   41.890   14.453   32.130   9.5565 9.760117 17.32699 
1 1 1  -14   10   10 o   25.032   9.9571  317.211  605.052  507.750  700.731 -241.1122  1199.50   28.289   10.871   28.715   12.784 -0.4263897 16.78061 
1 1 1  -14   10   11 o   57.168   11.131  2909.85  994.148  2909.85  994.148   0.0000   0.0000   57.168   11.131  ?   ?  0.000000 11.13145 
1 1 1  -14   11    1 o  100.916   4.7214  8323.43  772.129  7648.85  1087.44  9009.34  1096.53   95.994   7.0395  104.394   6.5142 -8.400009 9.591134 
1 1 1  -14   11    2 o   89.494   6.7788  6647.60  975.817  5951.03  1551.88  7103.12  1254.96   82.617   11.938   91.908   8.5229 -9.291580 14.66782 
1 1 1  -14   11    3 f   80.041   5.2465  5275.66  676.752  4917.95  876.261  5804.40  1065.36   76.744   7.1272   83.118   8.0085 -6.374031 10.72068 
1 1 1  -14   11    4 o   96.382   4.8695  7632.38  758.097  7037.12  1083.94  8202.36  1060.67   91.724   7.3542   99.352   6.6259 -7.628136 9.898777 
1 1 1  -14   11    5 o   56.339   7.1959  2684.08  641.971  2697.94  771.659  2652.93  1156.97   55.929   8.8050   53.653   13.358 2.276047 15.99912 
1 1 1  -14   11    6 o   85.941   6.0177  6143.21  832.792  4881.52  1632.13  6587.33  968.333   72.280   14.439   88.700   6.7882 -16.42062 15.95545 
1 1 1  -14   11    7 o   73.592   7.0168  4557.00  826.663   0.0000   0.0000  4557.00  826.663  ?   ?    73.592   7.0168 0.000000 7.016753 
1 1 1  -14   11    8 o  134.572   10.358 15618.11  2241.42   0.0000   0.0000 15618.11  2241.42  ?   ?   134.572   10.358 0.000000 10.35770 
1 1 1  -14   11    9 o   93.725   8.2161  7428.48  1235.31  7428.48  1235.31   0.0000   0.0000   93.725   8.2161  ?   ?  0.000000 8.216115 
1 1 1  -14   12    1 o   66.711   5.3706  3682.12  575.672  3397.60  762.456  4059.37  877.954   63.415   7.5689   69.244   7.9695 -5.828922 10.99094 
1 1 1  -14   12    2 o   99.526   8.9655  8436.68  1430.47   0.0000   0.0000  8436.68  1430.47  ?   ?    99.526   8.9655 0.000000 8.965452 
1 1 1  -14   12    3 o   64.938   5.1956  3491.01  542.176  3799.83  709.427  3057.34  840.681   67.348   6.5844   59.481   9.0031 7.866768 11.15394 
1 1 1  -14   12    4 o   46.828   8.5344  1903.42  623.785  1938.03  696.114  1762.37  1405.36   46.937   9.4782   44.559   15.680 2.377979 18.32248 
1 1 1  -14   12    5 o   89.899   6.6110  6745.41  956.347  6605.21  1250.64  6942.82  1484.09   87.929   8.8995   89.326   10.450 -1.396667 13.72594 
1 1 1  -14   12    6 f  115.103   5.6523 10917.99  1054.31 11619.28  1778.08 10537.73  1309.32  116.649   9.4884  112.269   7.2352 4.380325 11.93221 
1 1 1  -14   12    8 o  103.175   9.8669  9162.27  1629.61   0.0000   0.0000  9162.27  1629.61  ?   ?   103.175   9.8669 0.000000 9.866933 
1 1 1  -14   13    1 o   54.687   7.4781  2534.94  645.352  3331.03  1446.92  2337.24  721.045   59.655   14.987   52.018   8.8719 7.636597 17.41572 
1 1 1  -14   13    2 o   18.406   7.9388 -23.4480  431.053 -220.3931  1432.00  -3.8249  452.018   31.572   14.016   19.045   8.1709 12.52646 16.22367 
1 1 1  -14   13    3 o   50.875   5.8242  2159.21  471.526  2000.97  714.133  2281.53  627.847   47.855   9.5433   51.780   7.7182 -3.924522 12.27374 
1 1 1  -14   14    1 o  120.588   7.3421 12129.56  1427.93 15050.20  2441.29 10610.77  1760.48  131.706   11.555  111.486   9.8455 20.21995 15.18063 
1 1 1  -14   14    2 o   43.698   7.4932  1631.80  511.525  1263.33  752.757  1947.92  697.240   37.921   11.358   47.234   9.4392 -9.312786 14.76823 
1 1 1  -13  -14    2 o  112.599   12.148 10965.22  2181.54 10787.52  4035.93 11038.57  2592.98  102.339   24.633  111.394   14.725 -9.055374 28.69854 
1 1 1  -13  -14    3 o  126.077   11.143 13580.11  2253.29 15690.20  4021.45 12614.47  2720.46  128.902   19.892  119.515   14.332 9.387054 24.51726 
1 1 1  -13  -14    4 o  140.856   10.979 16895.01  2486.24 18906.53  4269.86 15863.17  3058.15  142.651   18.939  134.263   14.274 8.388016 23.71570 
1 1 1  -13  -14    5 o  161.428   11.036 22165.99  2869.80 26968.63  5179.09 20038.00  3447.45  170.561   19.064  151.097   14.248 19.46365 23.79977 
1 1 1  -13  -14    6 o  110.443   8.8284 10229.25  1566.86 11887.29  2318.66  8835.73  2125.66  117.274   12.388  100.417   13.397 16.85716 18.24650 
1 1 1  -13  -14    7 o   38.728   16.609  258.972  1866.49 -1203.0360  1973.90 12606.93  5736.50   33.508   15.485  104.008   31.400 -70.50009 35.01045 
1 1 1  -13  -13    2 o   60.226   13.389  3270.51  1272.87  3034.44  2680.26  3339.26  1446.38   57.941   21.477   60.281   14.893 -2.340176 26.13554 
1 1 1  -13  -13    3 o   50.599   14.136  2327.25  1203.83  1435.76  2387.15  2631.29  1394.08   47.922   19.523   53.478   15.308 -5.556313 24.80949 
1 1 1  -13  -13    4 o   30.975   13.012  250.983  1105.76  242.461  2309.31  253.519  1259.54   41.748   18.189   32.677   13.815 9.070942 22.84086 
1 1 1  -13  -13    5 o   41.133   14.670  1365.33  1234.13  1759.06  2937.06  1280.91  1360.02   52.190   21.504   41.107   15.287 11.08307 26.38354 
1 1 1  -13  -13    6 o   34.954   14.074  622.933  1224.19  120.578  3024.36  721.369  1338.77   46.177   20.440   36.698   14.738 9.478916 25.19992 
1 1 1  -13  -13    7 o   59.438   13.836  3189.40  1307.79  2506.58  2984.78  3351.63  1454.87   56.338   22.208   60.561   14.921 -4.222946 26.75525 
1 1 1  -13  -13    8 o   74.934   13.126  4957.98  1535.81   0.0000   0.0000  4957.98  1535.81  ?   ?    74.934   13.126 0.000000 13.12568 
1 1 1  -13  -13   10 o   53.011   16.016  2534.80  1492.01  3998.06  4457.96  2350.22  1583.32   67.645   26.990   51.454   16.646 16.19168 31.71010 
1 1 1  -13  -13   11 o   66.340   16.549  4057.33  1773.19  2833.60  1909.80 11704.92  4774.27   55.928   18.294  104.520   27.730 -48.59216 33.22082 
1 1 1  -13  -12    1 o   89.024   12.737  6971.06  1785.15  7479.76  1994.62  4923.55  4001.71   91.630   13.866   69.432   26.142 22.19810 29.59214 
1 1 1  -13  -12    2 o   88.092   13.033  6830.51  1804.38  6877.83  2018.37  6642.16  4026.64   87.463   14.766   78.549   26.586 8.913963 30.41145 
1 1 1  -13  -12    3 o   48.246   16.193  2028.84  1493.65  1931.91  1643.82  2487.82  3577.01   47.924   16.949   58.436   23.863 -10.51184 29.26963 
1 1 1  -13  -12    4 o   39.109   15.610  864.506  1491.69  932.396  1618.51  481.497  3844.28   40.542   16.232   52.305   23.104 -11.76283 28.23660 
1 1 1  -13  -12    5 o   41.658   15.432  1306.14  1383.31  1352.00  1512.72  1071.98  3418.20   42.792   16.081   52.185   22.431 -9.392982 27.59971 
1 1 1  -13  -12    6 o   50.517   15.930  2294.89  1457.07  2461.81  1595.02  1453.19  3581.67   52.178   16.690   54.222   23.124 -2.043468 28.51777 
1 1 1  -13  -12    7 o   52.032   14.657  2463.19  1288.69  2422.12  1400.70  2689.60  3288.70   51.582   15.503   57.998   23.168 -6.416660 27.87671 
1 1 1  -13  -12    8 o   93.182   7.4765  7246.68  1119.47  7251.49  1595.86  7242.01  1570.79   91.725   10.953   91.755   10.769 -0.2993011E-01 15.36002 
1 1 1  -13  -12    9 o   64.158   12.868  3679.17  1291.28  3486.94  1386.58  4935.19  3544.24   61.891   14.135   69.204   24.842 -7.312656 28.58220 
1 1 1  -13  -12   13 o  225.843   12.122 43595.84  4420.08 39345.59  5455.35 51717.92  7541.33  210.376   16.125  236.030   19.902 -25.65404 25.61423 
1 1 1  -13  -11    1 o   63.664   14.205  3616.90  1428.33  3616.90  1428.33   0.0000   0.0000   63.664   14.205  ?   ?  0.000000 14.20528 
1 1 1  -13  -11    2 o   79.801   15.013  5672.17  1870.25  5672.17  1870.25   0.0000   0.0000   79.801   15.013  ?   ?  0.000000 15.01318 
1 1 1  -13  -11    3 o  121.388   7.8837 12220.60  1542.43 12562.04  2476.03 12004.08  1971.74  120.848   12.840  119.346   10.296 1.502518 16.45803 
1 1 1  -13  -11    4 o  101.097   12.888  8826.74  2063.50  8826.74  2063.50   0.0000   0.0000  101.097   12.888  ?   ?  0.000000 12.88846 
1 1 1  -13  -11    5 o   74.896   13.354  4916.84  1561.39  5065.10  1749.31  4335.88  3462.80   75.424   14.841   68.466   24.558 6.958160 28.69357 
1 1 1  -13  -11    6 o   89.515   10.860  6817.03  1543.13  6667.62  1748.00  7344.70  3285.01   87.791   12.652   86.714   23.000 1.077911 26.25031 
1 1 1  -13  -11    7 f   56.585   14.184  2860.46  1298.08  2709.31  1422.67  3611.80  3171.90   54.931   15.375   63.950   23.422 -9.019375 28.01754 
1 1 1  -13  -11    8 o  148.402   10.048 18511.37  2402.09 17737.84  2901.30 20197.22  4283.17  143.805   12.576  149.348   18.065 -5.543198 22.01115 
1 1 1  -13  -11    9 o   32.900   13.512  409.156  1155.11  423.093  1257.33  333.753  2924.56   34.069   14.057   47.024   20.479 -12.95499 24.83953 
1 1 1  -13  -11   10 o  105.150   9.9737  9376.54  1679.17  9400.17  1905.66  9294.50  3551.27  104.569   11.432   96.109   23.090 8.459976 25.76484 
1 1 1  -13  -11   11 o   71.271   13.111  4526.15  1458.44  4788.82  1616.99  3380.39  3377.12   72.817   14.213   61.316   23.781 11.50074 27.70459 
1 1 1  -13  -11   12 o   92.475   6.7878  7100.85  1010.09  6451.66  1236.46  8403.30  1751.36   87.379   8.8543   98.731   11.141 -11.35147 14.23103 
1 1 1  -13  -11   13 o   47.042   14.781  1952.49  1255.65   0.0000   0.0000  1952.49  1255.65  ?   ?    47.042   14.781 0.000000 14.78102 
1 1 1  -13  -11   14 o   90.665   8.7947  6901.87  1275.92  6901.87  1275.92   0.0000   0.0000   90.665   8.7947  ?   ?  0.000000 8.794704 
1 1 1  -13  -10    1 o   86.882   24.838  7565.92  3672.51   0.0000   0.0000  7565.92  3672.51  ?   ?    86.882   24.838 0.000000 24.83834 
1 1 1  -13  -10    2 o   67.974   12.880  4044.53  1366.84  4044.53  1366.84   0.0000   0.0000   67.974   12.880  ?   ?  0.000000 12.88004 
1 1 1  -13  -10    3 o   92.128   11.058  7218.89  1617.92  7218.89  1617.92   0.0000   0.0000   92.128   11.058  ?   ?  0.000000 11.05790 
1 1 1  -13  -10    4 o  143.665   6.7831 16953.68  1579.19 16488.91  2189.12 17457.97  2280.28  140.393   9.6813  144.420   9.8013 -4.027618 13.77651 
1 1 1  -13  -10    5 o   35.157   11.405  1017.50  742.860  1173.84  1104.38  888.305  1003.92   39.094   13.885   35.602   13.155 3.492607 19.12676 
1 1 1  -13  -10    6 o  228.911   7.7888 43252.66  2889.29 44376.21  4089.48 42132.84  4082.67  229.788   10.982  223.410   11.314 6.377975 15.76725 
1 1 1  -13  -10    7 f   55.639   13.124  2741.36  1164.10  2834.92  1281.57  2300.07  2783.34   56.362   14.074   55.648   21.587 0.7140884 25.76992 
1 1 1  -13  -10    8 o   91.063   7.5300  6882.50  1101.23  7007.83  1608.98  6772.06  1510.45   90.635   11.192   89.286   10.649 1.349319 15.44921 
1 1 1  -13  -10    9 o  112.321   10.461 10645.92  1882.14 11487.99  2253.37  8702.88  3422.95  115.919   12.178   94.917   22.582 21.00195 25.65589 
1 1 1  -13  -10   10 o  153.989   10.122 19902.58  2511.87 19998.36  3102.92 19720.50  4278.46  152.905   12.636  147.769   18.255 5.135910 22.20149 
1 1 1  -13  -10   11 o  123.686   10.122 12900.54  2010.95 13492.67  2378.33 11415.56  3766.36  125.633   11.821  108.762   22.122 16.87163 25.08256 
1 1 1  -13  -10   12 o   56.142   22.333  2388.00  3044.00   0.0000   0.0000  2388.00  3044.00  ?   ?    56.142   22.333 0.000000 22.33298 
1 1 1  -13  -10   13 o   56.428   8.4721  2712.84  750.791  2712.84  750.791   0.0000   0.0000   56.428   8.4721  ?   ?  0.000000 8.472078 
1 1 1  -13  -10   16 f   66.624   10.699  3827.97  1116.06  3073.58  1687.62  4414.35  1487.88   57.809   16.929   70.511   13.513 -12.70147 21.66112 
1 1 1  -13   -9    1 o  124.469   12.210 13111.34  2431.09   0.0000   0.0000 13111.34  2431.09  ?   ?   124.469   12.210 0.000000 12.20988 
1 1 1  -13   -9    2 o   82.432   13.893  5888.48  1789.87   0.0000   0.0000  5888.48  1789.87  ?   ?    82.432   13.893 0.000000 13.89287 
1 1 1  -13   -9    3 o   25.594   11.985 -1169.6390  1245.08 -1512.9080  2533.66 -1060.3510  1429.60   38.448   17.687   28.481   13.167 9.966881 22.04987 
1 1 1  -13   -9    4 o   50.131   21.042  834.539  2888.01  834.539  2888.01   0.0000   0.0000   50.131   21.042  ?   ?  0.000000 21.04166 
1 1 1  -13   -9    5 o   54.379   21.895  1672.31  2962.80  1672.31  2962.80   0.0000   0.0000   54.379   21.895  ?   ?  0.000000 21.89516 
1 1 1  -13   -9    6 o   90.185   7.3693  6719.20  1067.60  6068.07  1421.74  7561.03  1616.58   84.800   10.576   94.741   10.718 -9.941383 15.05723 
1 1 1  -13   -9    7 o   24.018   10.395 -67.8037  744.082 -294.3704  1205.02   71.819  945.967   29.219   12.920   28.098   11.931 1.121349 17.58603 
1 1 1  -13   -9    8 o   36.257   11.766  1080.89  790.611  969.068  1296.84  1147.04  997.393   38.801   14.817   38.220   13.224 0.5805702 19.85980 
1 1 1  -13   -9    9 o  179.572   8.7722 26732.96  2552.71 27104.32  3037.24 25839.52  4711.01  179.677   10.477  170.430   17.297 9.246765 20.22239 
1 1 1  -13   -9   10 o  120.736   5.5903 11927.60  1093.79 11731.44  1373.42 12267.77  1808.58  119.170   7.1448  121.087   9.2877 -1.917488 11.71789 
1 1 1  -13   -9   11 f   44.197   14.054  1670.51  1132.34  1615.22  1240.55  1946.60  2772.18   44.034   14.757   53.833   21.345 -9.798477 25.94944 
1 1 1  -13   -9   12 o  111.926   10.005 10548.52  1795.54 10052.19  2079.74 12001.45  3558.32  108.332   12.051  113.536   20.074 -5.204147 23.41365 
1 1 1  -13   -9   13 o   76.757   8.4957  4953.07  1039.03  4953.07  1039.03   0.0000   0.0000   76.757   8.4957  ?   ?  0.000000 8.495708 
1 1 1  -13   -9   14 o   46.799   7.5934  1861.29  556.145  1856.63  564.611  2013.08  3223.69   46.702   7.7307   54.516   22.503 -7.813610 23.79360 
1 1 1  -13   -9   17 o   65.356   11.094  3705.42  1133.02  3708.83  1582.85  3701.84  1622.54   63.703   15.484   63.522   15.822 0.1814308 22.13764 
1 1 1  -13   -8    1 o   49.661   15.342  2108.21  1359.26   0.0000   0.0000  2108.21  1359.26  ?   ?    49.661   15.342 0.000000 15.34216 
1 1 1  -13   -8    3 f  159.518   12.086 21358.03  3101.17   0.0000   0.0000 21358.03  3101.17  ?   ?   159.518   12.086 0.000000 12.08645 
1 1 1  -13   -8    4 o  133.225   9.1870 14700.42  1971.31 12392.79  3267.85 16020.59  2471.69  118.918   17.479  138.427   11.112 -19.50906 20.71199 
1 1 1  -13   -8    5 f  220.009   16.458 41622.31  5825.39 41622.31  5825.39   0.0000   0.0000  220.009   16.458  ?   ?  0.000000 16.45834 
1 1 1  -13   -8    6 o   56.156   21.786  2093.50  2834.86  2093.50  2834.86   0.0000   0.0000   56.156   21.786  ?   ?  0.000000 21.78572 
1 1 1  -13   -8    7 o  129.223   9.6664 13869.17  2009.56 21820.54  4195.21 11501.42  2289.29  158.873   16.537  116.713   12.289 42.16019 20.60300 
1 1 1  -13   -8    8 o  151.202   6.5260 18700.59  1599.06 16693.79  2248.26 20755.02  2274.79  141.689   9.8530  158.416   8.8971 -16.72708 13.27552 
1 1 1  -13   -8    9 o  129.771   6.1012 13769.17  1283.07 15367.73  1640.12 11247.74  2059.84  136.605   7.4369  115.601   11.133 21.00482 13.38863 
1 1 1  -13   -8   10 o  139.588   9.1340 16216.03  2054.77   0.0000   0.0000 16216.03  2054.77  ?   ?   139.588   9.1340 0.000000 9.134022 
1 1 1  -13   -8   11 o   75.833   5.5011  4727.07  671.433  4414.77  799.629  5473.64  1236.34   72.982   6.8409   80.511   9.6694 -7.528923 11.84463 
1 1 1  -13   -8   12 o   44.835   13.613  1746.84  1075.96  1960.46  1159.88  428.933  2880.99   47.267   14.086   47.473   20.500 -0.2060776 24.87240 
1 1 1  -13   -8   13 o   66.220   12.169  3819.95  1257.77  3424.91  1357.82  6207.95  3338.44   62.067   13.851   79.306   23.957 -17.23912 27.67254 
1 1 1  -13   -8   14 o  151.541   9.9283 19340.82  2424.67 18317.66  2900.98 21712.12  4416.37  145.942   12.383  154.260   18.006 -8.317795 21.85267 
1 1 1  -13   -8   15 o   51.985   7.5159  2286.04  614.774  2302.34  624.026  1748.37  3583.55   52.148   7.6084   54.761   23.235 -2.613033 24.44925 
1 1 1  -13   -8   16 o   70.675   8.6010  4228.95  964.778  4228.95  964.778   0.0000   0.0000   70.675   8.6010  ?   ?  0.000000 8.601047 
1 1 1  -13   -8   17 o   85.045   7.7209  6035.71  1052.48  6593.74  1268.47  4802.69  1885.55   88.484   8.9703   72.211   16.477 16.27258 18.76040 
1 1 1  -13   -7    1 o  125.855   9.0330 13137.25  1830.03 12997.22  2203.65 13448.43  3285.00  124.477   11.039  123.992   16.780 0.4851532 20.08535 
1 1 1  -13   -7    2 o  101.026   7.1987  8410.49  1170.83  8227.06  1308.96  9144.56  2618.55   99.672   8.1760  102.047   16.389 -2.374916 18.31551 
1 1 1  -13   -7    3 f   54.214   7.6845  2460.16  656.224  3033.25  1068.80  2113.40  831.382   59.332   11.531   49.513   10.676 9.818302 15.71447 
1 1 1  -13   -7    4 o   77.875   8.5169  5052.68  1057.30   0.0000   0.0000  5052.68  1057.30  ?   ?    77.875   8.5169 0.000000 8.516898 
1 1 1  -13   -7    5 f  265.019   12.097 58799.05  5195.44 56201.51  7551.35 61133.84  7159.25  253.160   18.535  265.971   16.695 -12.81120 24.94566 
1 1 1  -13   -7    6 o  174.698   9.7716 25320.18  2755.27 25320.18  2755.27   0.0000   0.0000  174.698   9.7716  ?   ?  0.000000 9.771615 
1 1 1  -13   -7    7 o  164.869   16.460 23481.38  4339.04 23481.38  4339.04   0.0000   0.0000  164.869   16.460  ?   ?  0.000000 16.46049 
1 1 1  -13   -7    8 o  105.726   11.222  9391.03  1893.27   0.0000   0.0000  9391.03  1893.27  ?   ?   105.726   11.222 0.000000 11.22185 
1 1 1  -13   -7    9 o   89.591   6.8685  6605.83  989.606  6945.60  1261.13  6061.35  1596.46   91.485   8.6077   84.451   12.003 7.034615 14.77052 
1 1 1  -13   -7   10 o   65.113   6.9542  3511.54  722.433  3580.77  879.907  3368.35  1265.47   65.416   8.5013   62.219   12.971 3.196377 15.50876 
1 1 1  -13   -7   11 o   76.778   5.6659  4842.51  699.977  4894.31  833.607  4718.68  1288.96   76.972   6.7512   74.400   11.024 2.571960 12.92733 
1 1 1  -13   -7   12 o  103.252   5.2835  8734.12  881.081  7996.62  1070.46 10283.21  1551.43   98.437   6.7513  111.063   8.6892 -12.62568 11.00378 
1 1 1  -13   -7   13 o   80.271   10.975  5509.75  1390.29  5335.62  1527.15  6352.74  3360.12   78.409   12.434   80.046   24.001 -1.637802 27.03086 
1 1 1  -13   -7   14 o  103.613   9.6472  9029.18  1601.22  8018.56  1794.99 12966.74  3543.08   96.769   11.683  118.771   19.052 -22.00180 22.34910 
1 1 1  -13   -7   15 o  150.739   6.0623 18667.39  1480.88 18046.12  1867.96 19718.45  2429.64  147.332   7.8521  152.928   9.8564 -5.595825 12.60173 
1 1 1  -13   -7   16 o   27.704   8.7642  637.802  440.775  630.127  444.612  1076.77  3362.41   27.601   8.8098   51.060   22.097 -23.45901 23.78866 
1 1 1  -13   -7   17 o   84.828   8.9028  6076.52  1205.58  6076.52  1205.58   0.0000   0.0000   84.828   8.9028  ?   ?  0.000000 8.902752 
1 1 1  -13   -7   18 o   93.289   9.7672  7377.10  1454.69  8617.66  2114.37  6262.11  2004.51   99.024   13.530   83.208   15.434 15.81557 20.52494 
1 1 1  -13   -6    1 o   70.352   9.5730  4175.05  1063.05  3768.29  1187.89  5810.85  2382.16   66.213   11.487   79.706   18.755 -13.49334 21.99362 
1 1 1  -13   -6    2 o  132.636   8.3145 14565.03  1778.07 16106.95  2333.04 12428.37  2746.37  138.666   10.459  119.922   14.421 18.74413 17.81484 
1 1 1  -13   -6    3 o   78.401   8.2050  5120.07  1027.01  5320.65  1249.22  4701.82  1803.93   79.453   9.9183   72.615   15.781 6.837914 18.63861 
1 1 1  -13   -6    4 o  246.310   11.056 50724.07  4413.17 49380.09  6068.43 52232.77  6429.56  238.827   15.768  245.143   16.277 -6.316071 22.66257 
1 1 1  -13   -6    5 o  254.033   17.476 56612.39  7150.59   0.0000   0.0000 56612.39  7150.59  ?   ?   254.033   17.476 0.000000 17.47611 
1 1 1  -13   -6    6 o   85.320   7.6782  6032.12  1050.24   0.0000   0.0000  6032.12  1050.24  ?   ?    85.320   7.6782 0.000000 7.678154 
1 1 1  -13   -6    7 f   73.816   6.9075  4503.05  816.679  4248.66  1071.56  4855.58  1261.45   71.047   9.5488   75.736   10.566 -4.688972 14.24134 
1 1 1  -13   -6    8 o  102.916   8.7930  8791.18  1452.41  8791.18  1452.41   0.0000   0.0000  102.916   8.7930  ?   ?  0.000000 8.792996 
1 1 1  -13   -6    9 o  146.408   10.436 17856.22  2459.90 17856.22  2459.90   0.0000   0.0000  146.408   10.436  ?   ?  0.000000 10.43635 
1 1 1  -13   -6   10 o   64.715   7.4003  3475.87  762.131  4236.20  912.563  1722.86  1385.66   71.388   8.0275   46.141   15.596 25.24672 17.54069 
1 1 1  -13   -6   11 o   50.424   6.6310  2115.52  528.699  1965.91  587.063  2757.72  1216.28   48.345   7.7555   56.103   13.534 -7.758026 15.59874 
1 1 1  -13   -6   12 o  111.348   5.4246 10125.45  978.828  9721.98  1205.22 10907.25  1677.68  108.639   6.8814  114.410   9.1246 -5.771439 11.42856 
1 1 1  -13   -6   13 o   36.236   8.4391  1130.02  486.324  1079.27  493.203  2911.09  2921.97   35.391   8.6683   59.440   22.347 -24.04835 23.96915 
1 1 1  -13   -6   14 f   37.721   14.050  998.867  1149.85  866.396  1224.98  1980.53  3334.65   37.201   14.352   56.363   23.031 -19.16229 27.13719 
1 1 1  -13   -6   15 o  145.907   9.9297 17904.78  2333.88 16969.79  2831.93 19884.21  4120.52  140.500   12.571  148.400   17.469 -7.899658 21.52166 
1 1 1  -13   -6   16 o   20.656   7.8294  259.302  360.394  267.160  383.093  198.825  1062.78   21.154   8.0592   30.135   12.713 -8.981510 15.05188 
1 1 1  -13   -6   17 o   73.510   12.684  4803.92  1456.37   0.0000   0.0000  4803.92  1456.37  ?   ?    73.510   12.684 0.000000 12.68382 
1 1 1  -13   -6   18 o   33.125   15.119 -832.8302  1803.39   0.0000   0.0000 -832.8302  1803.39  ?   ?    33.125   15.119 0.000000 15.11935 
1 1 1  -13   -5    1 o  103.505   5.5785  8775.43  932.247  8703.91  1286.84  8854.42  1352.39  102.554   7.8016  103.347   8.1410 -0.7928009 11.27568 
1 1 1  -13   -5    2 o   96.932   5.4915  7696.41  859.069  7841.54  1201.86  7544.80  1228.39   97.348   7.6809   95.387   8.0213 1.961143 11.10573 
1 1 1  -13   -5    3 o   67.012   7.6999  3740.52  820.982  3953.81  905.174  2751.34  1949.35   68.776   8.2885   56.273   18.486 12.50318 20.25913 
1 1 1  -13   -5    4 o  213.453   7.9265 37524.57  2741.82 40788.35  4650.51 35785.65  3394.54  219.112   13.158  207.404   10.100 11.70773 16.58735 
1 1 1  -13   -5    5 o   87.744   7.5951  6378.84  1069.31  6005.71  1279.85  7241.45  1945.99   84.593   9.5005   91.499   13.532 -6.906029 16.53430 
1 1 1  -13   -5    6 o   61.735   8.2358  3196.06  803.384  3100.53  918.896  3505.98  1655.10   60.402   9.7172   62.475   16.209 -2.073463 18.89843 
1 1 1  -13   -5    7 o   77.276   18.476  5457.82  2282.42   0.0000   0.0000  5457.82  2282.42  ?   ?    77.276   18.476 0.000000 18.47618 
1 1 1  -13   -5    8 o   96.825   6.0848  7696.75  949.896  6922.40  1265.76  8695.12  1437.23   91.179   8.6708  102.251   8.7582 -11.07173 12.32438 
1 1 1  -13   -5    9 o  194.669   8.7940 31259.82  2774.21 31259.82  2774.21   0.0000   0.0000  194.669   8.7940  ?   ?  0.000000 8.793964 
1 1 1  -13   -5   10 o   90.987   8.5123  6870.24  1240.52  6870.24  1240.52   0.0000   0.0000   90.987   8.5123  ?   ?  0.000000 8.512300 
1 1 1  -13   -5   11 o  128.046   7.3959 13485.13  1528.13 13486.79  2018.48 13482.91  2338.96  127.325   9.8595  126.715   11.516 0.6105499 15.16016 
1 1 1  -13   -5   12 o  154.265   6.2776 19464.71  1569.33 20843.32  2049.38 17510.23  2440.15  159.187   7.9444  144.765   10.472 14.42171 13.14458 
1 1 1  -13   -5   13 o   88.537   5.3667  6427.36  766.359  5954.61  918.094  7513.67  1391.70   84.916   6.7268   94.737   9.1802 -9.821030 11.38098 
1 1 1  -13   -5   14 o   38.074   8.4790  1247.97  509.729  1239.62  518.460  1489.62  2789.21   37.921   8.6308   51.359   21.034 -13.43832 22.73602 
1 1 1  -13   -5   15 o  157.536   10.199 20875.79  2589.77 22843.92  3231.41 17341.72  4330.15  163.494   12.286  136.539   20.178 26.95480 23.62411 
1 1 1  -13   -5   16 o   57.612   14.459  3010.75  1347.82  3404.98  1487.35  1200.45  3187.24   61.071   15.111   51.542   21.893 9.528687 26.60199 
1 1 1  -13   -5   17 o   31.391   10.086  825.177  582.026  799.846  590.623  1676.28  3423.59   31.077   10.174   53.299   22.666 -22.22229 24.84487 
1 1 1  -13   -5   18 o   34.261   14.175  444.875  1283.40   0.0000   0.0000  444.875  1283.40  ?   ?    34.261   14.175 0.000000 14.17466 
1 1 1  -13   -5   19 o   65.538   15.727  3959.72  1648.97  3267.59  1732.04 10660.63  5389.29   59.166   17.100   94.847   30.714 -35.68041 35.15348 
1 1 1  -13   -4    1 o  127.142   5.3707 13189.31  1106.56 13112.93  1548.88 13268.94  1581.45  126.112   7.6146  126.829   7.7314 -0.7170029 10.85155 
1 1 1  -13   -4    2 o   96.345   5.3531  7595.95  832.477  7574.53  1146.40  7619.85  1210.84   95.771   7.4452   95.957   7.8555 -0.1865540 10.82314 
1 1 1  -13   -4    3 o  101.080   5.2581  8356.21  858.320  8314.25  1168.10  8405.46  1265.43  100.413   7.2269  100.820   7.8061 -0.4068146 10.63781 
1 1 1  -13   -4    4 o   81.479   6.2333  5461.57  816.797  6508.14  1628.61  5109.86  944.121   87.429   11.796   78.525   7.5110 8.904861 13.98427 
1 1 1  -13   -4    5 o  208.523   14.709 37316.08  4938.44   0.0000   0.0000 37316.08  4938.44  ?   ?   208.523   14.709 0.000000 14.70869 
1 1 1  -13   -4    6 o   39.673   16.640  424.383  1803.89   0.0000   0.0000  424.383  1803.89  ?   ?    39.673   16.640 0.000000 16.63966 
1 1 1  -13   -4    7 o   40.397   10.613  1411.58  703.797  1265.30  764.127  2229.72  1807.16   38.513   11.423   51.711   17.805 -13.19818 21.15404 
1 1 1  -13   -4    8 o   98.273   15.103  8457.49  2328.25   0.0000   0.0000  8457.49  2328.25  ?   ?    98.273   15.103 0.000000 15.10313 
1 1 1  -13   -4    9 o  165.318   8.5286 22616.14  2277.06   0.0000   0.0000 22616.14  2277.06  ?   ?   165.318   8.5286 0.000000 8.528624 
1 1 1  -13   -4   10 o  216.120   9.8403 38703.34  3446.35 38703.34  3446.35   0.0000   0.0000  216.120   9.8403  ?   ?  0.000000 9.840308 
1 1 1  -13   -4   11 o   97.384   8.7557  7873.34  1367.00  7873.34  1367.00   0.0000   0.0000   97.384   8.7557  ?   ?  0.000000 8.755683 
1 1 1  -13   -4   12 o  194.135   8.7103 31058.29  2740.27 27513.80  3729.66 35216.16  4039.50  180.558   12.830  204.733   12.231 -24.17575 17.72626 
1 1 1  -13   -4   13 o   97.604   5.3852  7801.45  848.480  8387.61  1070.59  6811.45  1391.35  100.959   6.5797   90.096   9.6815 10.86301 11.70571 
1 1 1  -13   -4   14 o   69.613   5.8700  3997.62  656.012  4266.96  777.533  3332.25  1222.08   71.732   6.7688   61.543   12.676 10.18917 14.36970 
1 1 1  -13   -4   15 o  183.310   10.326 28283.98  3055.03 27645.37  3847.01 29374.35  5026.80  179.001   13.358  180.855   17.365 -1.853928 21.90871 
1 1 1  -13   -4   16 o  107.578   10.245  9815.28  1764.44 10033.94  1995.48  9031.67  3777.61  108.133   11.567   93.947   24.543 14.18632 27.13235 
1 1 1  -13   -4   17 o   28.445   8.8996  678.046  455.740  673.331  459.464  965.411  3587.12   28.388   8.9446   51.504   22.548 -23.11612 24.25742 
1 1 1  -13   -4   18 o   17.644   7.7311 -83.2917  422.521 -85.3961  447.041 -65.6723  1293.55   18.160   7.9549   31.045   13.567 -12.88449 15.72722 
1 1 1  -13   -4   19 o   99.727   7.4626  8284.95  1197.29  8256.36  1487.08  8337.63  2018.69   98.772   9.4042   97.374   13.127 1.397491 16.14834 
1 1 1  -13   -3    1 o  171.784   8.4365 24299.24  2348.54 27874.34  3626.34 21716.41  3082.27  181.947   12.372  160.727   11.919 21.21971 17.17948 
1 1 1  -13   -3    2 o  123.443   7.9111 12572.33  1574.23 13831.51  2713.46 11933.50  1932.74  127.485   13.332  119.589   10.067 7.895943 16.70531 
1 1 1  -13   -3    3 o  118.450   6.6735 11520.44  1275.77 11442.15  1448.72 11790.89  2692.48  117.809   7.6294  117.067   14.503 0.7415161 16.38733 
1 1 1  -13   -3    4 o   30.482   7.2646  792.385  353.757  791.747  404.119  794.478  731.751   30.485   8.0582   32.457   11.321 -1.971928 13.89603 
1 1 1  -13   -3    5 o  126.343   5.3201 13022.55  1089.25 13650.14  1436.62 12173.88  1670.60  128.874   6.9040  121.218   8.5595 7.656204 10.99685 
1 1 1  -13   -3    6 o  143.754   5.7252 16882.32  1333.73 15177.00  1504.88 23126.56  2879.63  135.893   6.8557  166.228   10.748 -30.33516 12.74793 
1 1 1  -13   -3    7 o  119.899   5.9236 11755.91  1150.95 10831.81  1832.06 12358.41  1479.31  113.710   10.046  122.377   7.4955 -8.667122 12.53377 
1 1 1  -13   -3    8 o   91.624   7.6226  6955.96  1121.53  6950.27  1369.99  6967.50  1952.82   91.062   9.4199   89.493   13.918 1.568939 16.80574 
1 1 1  -13   -3    9 o   63.247   16.992  3616.76  1778.73   0.0000   0.0000  3616.76  1778.73  ?   ?    63.247   16.992 0.000000 16.99224 
1 1 1  -13   -3   10 o   37.328   10.213  1196.08  635.687   0.0000   0.0000  1196.08  635.687  ?   ?    37.328   10.213 0.000000 10.21287 
1 1 1  -13   -3   11 o  172.886   8.2544 24596.65  2312.60 23762.41  3174.42 25540.14  3375.89  168.254   11.715  174.301   12.025 -6.047119 16.78869 
1 1 1  -13   -3   12 o   92.214   8.9309  7074.96  1317.86  7074.96  1317.86   0.0000   0.0000   92.214   8.9309  ?   ?  0.000000 8.930852 
1 1 1  -13   -3   13 o   76.273   6.4182  4795.34  785.928  5193.55  832.464  1529.45  2384.03   79.375   6.5297   50.145   19.822 29.22975 20.86978 
1 1 1  -13   -3   14 o  129.809   7.2863 13922.45  1526.54 12927.27  2310.34 14693.58  2033.72  123.199   11.713  132.470   9.5375 -9.270477 15.10492 
1 1 1  -13   -3   15 o  156.896   7.6769 20356.32  1951.89 20533.76  3073.15 20236.33  2527.06  154.703   12.362  154.994   10.117 -0.2916107 15.97349 
1 1 1  -13   -3   16 o   62.198   14.310  3482.46  1412.31  3600.34  1534.09  2827.20  3617.01   62.938   15.210   60.540   24.257 2.397346 28.63115 
1 1 1  -13   -3   17 o   65.344   6.4021  3556.35  669.227  3421.19  772.510  3962.87  1339.74   63.716   7.6336   66.522   12.893 -2.805946 14.98378 
1 1 1  -13   -3   18 o   53.524   7.8519  2436.72  660.807  2584.95  779.122  2056.80  1247.35   54.742   9.1023   47.546   14.698 7.196335 17.28860 
1 1 1  -13   -3   19 o   52.585   8.7630  2368.31  720.463  2279.50  823.635  2657.67  1486.72   51.091   10.304   53.758   15.930 -2.666832 18.97222 
1 1 1  -13   -2    1 o  137.153   6.4576 15380.64  1435.27 15718.30  1830.32 14841.47  2312.89  138.032   8.2198  133.248   10.804 4.783478 13.57559 
1 1 1  -13   -2    2 o   98.092   15.605  8378.82  2397.44  8378.82  2397.44   0.0000   0.0000   98.092   15.605  ?   ?  0.000000 15.60476 
1 1 1  -13   -2    3 o  115.024   9.9784 11033.60  1841.54   0.0000   0.0000 11033.60  1841.54  ?   ?   115.024   9.9784 0.000000 9.978355 
1 1 1  -13   -2    4 o   70.953   5.9219  4139.45  674.687  4083.18  860.210  4229.40  1087.60   70.114   7.6974   70.875   9.7258 -0.7602615 12.40328 
1 1 1  -13   -2    5 o   84.640   4.4918  5848.35  613.893  5211.95  748.395  7157.27  1073.31   79.675   5.8369   93.159   7.1645 -13.48429 9.241171 
1 1 1  -13   -2    6 o   65.285   4.9205  3493.30  516.738  3516.25  619.310  3440.70  937.488   65.336   5.9134   63.857   9.3351 1.478355 11.05044 
1 1 1  -13   -2    7 o  176.345   8.7362 25694.66  2496.56 26211.25  3343.02 25043.28  3753.92  176.380   11.763  171.270   13.638 5.109848 18.01064 
1 1 1  -13   -2    8 o  184.981   7.1426 28112.91  2141.10 28746.51  3605.36 27767.71  2661.20  184.323   12.138  183.116   8.9680 1.206802 15.09163 
1 1 1  -13   -2    9 o  149.195   8.4188 18448.12  2027.15 20416.61  2722.82 16000.14  3036.39  155.852   10.848  136.272   13.946 19.57999 17.66877 
1 1 1  -13   -2   10 o   63.138   8.4468  3346.48  842.591  3980.30  1025.09  2026.30  1479.43   68.672   9.4628   48.912   16.106 19.75952 18.68031 
1 1 1  -13   -2   11 o  120.124   8.1630 11930.87  1579.61   0.0000   0.0000 11930.87  1579.61  ?   ?   120.124   8.1630 0.000000 8.163013 
1 1 1  -13   -2   12 o  151.378   10.724 19141.83  2613.66 19141.83  2613.66   0.0000   0.0000  151.378   10.724  ?   ?  0.000000 10.72386 
1 1 1  -13   -2   13 o   89.141   9.2775  6641.71  1320.54  6641.71  1320.54   0.0000   0.0000   89.141   9.2775  ?   ?  0.000000 9.277483 
1 1 1  -13   -2   14 o   62.496   9.0106  3305.03  886.188  3305.03  886.188   0.0000   0.0000   62.496   9.0106  ?   ?  0.000000 9.010572 
1 1 1  -13   -2   15 f   42.773   7.7017  1557.26  514.207  1546.92  571.275  1601.40  1180.25   42.415   8.6055   43.443   14.390 -1.027992 16.76657 
1 1 1  -13   -2   16 o   95.654   7.3499  7600.23  1130.59  6939.26  1965.22  7927.22  1382.23   88.513   14.180   97.166   8.8764 -8.652863 16.72866 
1 1 1  -13   -2   17 o   98.332   9.1519  8195.35  1441.62  8195.35  1441.62   0.0000   0.0000   98.332   9.1519  ?   ?  0.000000 9.151921 
1 1 1  -13   -2   18 o  113.960   6.3239 10767.15  1163.29 11557.48  1399.81  9002.98  2091.39  117.604   7.3824  100.464   13.163 17.14043 15.09168 
1 1 1  -13   -2   19 o   32.126   10.218  866.073  598.476  949.194  649.128  394.958  1545.39   33.533   10.639   36.354   15.332 -2.821667 18.66188 
1 1 1  -13   -1    1 o  201.691   7.9464 33403.66  2597.25 33154.02  3132.86 33952.35  4644.59  200.307   9.6514  199.868   14.437 0.4381866 17.36601 
1 1 1  -13   -1    2 o  141.779   5.4394 16390.48  1249.74 17169.07  1691.84 15455.41  1854.08  144.762   7.2119  136.834   8.4021 7.928314 11.07277 
1 1 1  -13   -1    3 o   86.617   5.5660  6144.78  777.145  4436.93  1002.22  8720.22  1230.74   72.922   8.6497  102.866   7.4331 -29.94346 11.40474 
1 1 1  -13   -1    4 o  210.141   8.9946 36426.81  3062.99 32787.02  4264.63 40305.01  4402.09  196.818   13.452  218.952   12.458 -22.13405 18.33434 
1 1 1  -13   -1    5 o   50.995   5.8595  2151.04  475.424  1581.58  558.853  3642.70  904.487   43.142   8.2949   65.942   8.6747 -22.80053 12.00233 
1 1 1  -13   -1    6 o   82.840   4.8233  5610.45  644.696  5604.13  794.229  5622.65  1103.86   82.597   5.9740   82.193   8.4057 0.4044037 10.31236 
1 1 1  -13   -1    7 o   37.804   5.9870  1196.50  354.557  1331.42  397.943  676.974  780.871   39.847   6.3777   31.517   11.609 8.330887 13.24595 
1 1 1  -13   -1    8 o  114.118   4.8378 10619.51  894.666 10620.88  1194.88 10617.77  1349.72  113.653   6.5149  113.402   7.3849 0.2509384 9.847824 
1 1 1  -13   -1    9 o  100.759   7.7092  8411.69  1249.23  9861.46  1610.70  6223.07  1979.02  108.644   9.2361   83.894   15.113 24.75028 17.71146 
1 1 1  -13   -1   10 o   47.474   9.6904  1937.67  720.278  1946.20  824.575  1910.20  1479.62   47.324   10.967   47.831   16.116 -0.5071793 19.49368 
1 1 1  -13   -1   11 o   53.177   5.5325  2333.06  469.784  2436.52  534.282  1980.48  986.312   54.237   6.1896   47.654   12.585 6.583614 14.02498 
1 1 1  -13   -1   12 o   63.672   14.219  3562.64  1430.06   0.0000   0.0000  3562.64  1430.06  ?   ?    63.672   14.219 0.000000 14.21889 
1 1 1  -13   -1   13 o  198.249   13.992 33540.51  4466.33   0.0000   0.0000 33540.51  4466.33  ?   ?   198.249   13.992 0.000000 13.99205 
1 1 1  -13   -1   14 o   45.019   7.7875  1718.31  547.569  1582.37  643.320  2075.78  1043.18   42.791   9.5225   48.500   13.006 -5.708504 16.11910 
1 1 1  -13   -1   15 o   54.413   7.7175  2496.52  661.440  2496.52  661.440   0.0000   0.0000   54.413   7.7175  ?   ?  0.000000 7.717454 
1 1 1  -13   -1   16 o  141.853   7.4366 16680.86  1703.54 19109.59  2645.07 14959.39  2226.88  149.923   10.963  132.868   10.426 17.05548 15.12924 
1 1 1  -13   -1   17 o   77.028   6.9103  4951.62  853.411  5878.50  1605.93  4586.85  1007.43   81.480   12.567   73.523   8.6191 7.957024 15.23833 
1 1 1  -13   -1   18 o  154.042   5.8851 19573.68  1469.08 18003.02  2067.44 21175.58  2087.90  145.922   8.7838  158.754   8.1432 -12.83183 11.97777 
1 1 1  -13   -1   19 o  135.738   8.0609 15409.81  1765.17 15021.31  2247.60 16035.11  2851.45  132.554   10.551  135.043   13.199 -2.488983 16.89727 
1 1 1  -13    0    1 o  162.838   11.445 22178.90  3000.97 22178.90  3000.97   0.0000   0.0000  162.838   11.445  ?   ?  0.000000 11.44502 
1 1 1  -13    0    2 o  114.122   9.0380 10799.99  1657.80 10799.99  1657.80   0.0000   0.0000  114.122   9.0380  ?   ?  0.000000 9.038016 
1 1 1  -13    0    3 o   66.837   4.9605  3658.60  533.444  4020.74  672.438  3043.77  876.176   69.921   5.9925   60.065   9.3022 9.856071 11.06534 
1 1 1  -13    0    4 f  126.838   5.5926 13126.30  1149.53 12899.06  1383.73 13632.40  2065.05  125.340   6.8383  127.911   10.043 -2.571495 12.15023 
1 1 1  -13    0    5 o  131.877   7.1434 14298.73  1520.92 15061.61  2086.89 13434.48  2221.21  134.577   9.6329  126.590   10.935 7.987427 14.57280 
1 1 1  -13    0    6 o  111.936   6.5999 10294.76  1191.89  9999.15  1589.57 10674.40  1801.39  109.654   9.0256  113.019   9.9366 -3.365318 13.42374 
1 1 1  -13    0    7 o   98.847   4.4178  7956.89  707.658  6648.64  883.708 10295.36  1181.49   89.952   6.0984  111.919   6.5428 -21.96693 8.944229 
1 1 1  -13    0    8 o  136.663   5.2697 15249.30  1167.07 14777.52  1538.74 15888.26  1790.74  133.932   7.1151  138.589   8.0076 -4.656494 10.71200 
1 1 1  -13    0    9 o   87.192   7.5141  6304.68  1051.35  6085.78  1288.24  6741.24  1819.28   85.071   9.5072   88.222   13.125 -3.151413 16.20650 
1 1 1  -13    0   10 o   31.243   10.366  780.110  612.436  795.146  670.469  704.359  1504.89   31.878   10.848   38.611   15.584 -6.732956 18.98807 
1 1 1  -13    0   11 o   73.887   4.8764  4469.10  580.594  4314.25  722.701  4750.94  974.995   72.356   6.2241   75.541   8.0904 -3.184967 10.20750 
1 1 1  -13    0   12 o   88.138   6.9102  6403.44  979.067  7013.58  1244.39  5412.05  1586.23   91.892   8.4512   79.320   12.774 12.57193 15.31675 
1 1 1  -13    0   13 o  246.533   16.221 52765.15  6444.31   0.0000   0.0000 52765.15  6444.31  ?   ?   246.533   16.221 0.000000 16.22100 
1 1 1  -13    0   14 o  108.963   7.1098  9817.63  1248.55   0.0000   0.0000  9817.63  1248.55  ?   ?   108.963   7.1098 0.000000 7.109751 
1 1 1  -13    0   15 o  140.487   6.1394 16218.52  1397.72 16111.03  2357.00 16276.81  1735.87  137.747   10.641  139.991   7.6811 -2.243713 13.12400 
1 1 1  -13    0   16 o   34.008   13.802  529.228  1187.40  529.228  1187.40   0.0000   0.0000   34.008   13.802  ?   ?  0.000000 13.80192 
1 1 1  -13    0   17 o   40.514   14.907  1295.97  1286.88  1295.97  1286.88   0.0000   0.0000   40.514   14.907  ?   ?  0.000000 14.90666 
1 1 1  -13    0   18 o   65.750   5.2664  3575.60  556.423  3083.09  795.631  4047.08  778.453   60.064   8.4042   69.455   7.0123 -9.391068 10.94544 
1 1 1  -13    0   19 o   79.792   7.7348  5345.56  987.596  4656.48  1135.32  7488.65  2002.18   73.664   9.7502   91.369   13.966 -17.70482 17.03257 
1 1 1  -13    1    2 o   54.839   9.7739  2556.86  836.733  2264.97  971.227  3397.31  1648.02   51.111   11.941   61.892   16.231 -10.78110 20.15043 
1 1 1  -13    1    3 o   74.661   6.1988  4585.19  743.208  4585.19  743.208   0.0000   0.0000   74.661   6.1988  ?   ?  0.000000 6.198754 
1 1 1  -13    1    4 o  166.120   5.2679 22500.23  1418.12 19742.95  1897.59 25988.21  2134.26  155.100   7.5498  177.993   7.3993 -22.89308 10.57110 
1 1 1  -13    1    5 o   92.462   6.1087  7017.74  910.148  6726.44  1213.20  7392.74  1376.50   89.991   8.4169   94.181   9.1337 -4.190445 12.42052 
1 1 1  -13    1    6 o  234.383   14.876 47123.99  5620.87 47123.99  5620.87   0.0000   0.0000  234.383   14.876  ?   ?  0.000000 14.87567 
1 1 1  -13    1    7 o  100.508   5.5062  8274.97  893.409  7975.77  974.362  9854.39  2238.69   98.539   6.1321  107.157   13.169 -8.617630 14.52680 
1 1 1  -13    1    8 o   59.698   6.0995  2947.52  581.787  2947.52  581.787   0.0000   0.0000   59.698   6.0995  ?   ?  0.000000 6.099462 
1 1 1  -13    1    9 o  239.819   8.4104 47572.93  3268.54 43676.36  5355.63 49885.69  4126.05  224.640   14.795  244.244   10.424 -19.60414 18.09838 
1 1 1  -13    1   10 o   70.251   6.4729  4079.31  728.609  3678.95  1133.73  4361.01  951.001   65.440   11.087   72.222   8.2749 -6.782112 13.83425 
1 1 1  -13    1   11 o  244.585   10.411 49800.48  4126.65 49800.48  4126.65   0.0000   0.0000  244.585   10.411  ?   ?  0.000000 10.41150 
1 1 1  -13    1   12 o  169.195   6.7882 23455.25  1861.22 25269.20  3185.72 22515.22  2293.32  173.541   11.391  165.003   8.6064 8.537720 14.27687 
1 1 1  -13    1   13 o   20.706   8.5837   98.437  471.983  351.766  527.513 -918.3517  1056.83   24.657   9.4420   23.912   11.146 0.7444973 14.60749 
1 1 1  -13    1   14 o   65.359   5.7641  3527.29  604.256  3413.53  1167.40  3568.92  706.223   62.458   11.969   65.522   6.7477 -3.063740 13.74041 
1 1 1  -13    1   15 o   67.809   6.7004  3824.60  726.647   0.0000   0.0000  3824.60  726.647  ?   ?    67.809   6.7004 0.000000 6.700397 
1 1 1  -13    1   16 o  127.123   9.9078 13692.21  2024.95   0.0000   0.0000 13692.21  2024.95  ?   ?   127.123   9.9078 0.000000 9.907786 
1 1 1  -13    1   17 o   57.161   15.221  3079.28  1435.01  3079.28  1435.01   0.0000   0.0000   57.161   15.221  ?   ?  0.000000 15.22077 
1 1 1  -13    1   18 o   95.649   7.1411  7647.27  1098.91  7647.27  1098.91   0.0000   0.0000   95.649   7.1411  ?   ?  0.000000 7.141100 
1 1 1  -13    2    1 o  189.979   7.1582 29567.20  2203.76 30974.76  2691.99 26707.31  3837.20  193.991   8.5632  177.683   13.425 16.30830 15.92393 
1 1 1  -13    2    2 o  148.313   8.0125 18124.07  1918.62 17035.59  2503.75 19672.49  2986.25  142.768   10.904  152.930   12.150 -10.16176 16.32561 
1 1 1  -13    2    3 o   38.633   9.8709  1282.37  620.244  1253.14  667.348  1467.82  1680.72   38.243   10.464   45.640   16.989 -7.397007 19.95358 
1 1 1  -13    2    4 o  161.843   6.4989 21432.10  1704.47 22015.51  2073.90 20217.86  2991.96  163.674   7.8190  154.964   12.008 8.711014 14.32940 
1 1 1  -13    2    5 o   62.436   5.7836  3210.96  578.531  3375.32  612.959  1869.86  1750.90   63.992   5.9802   48.905   17.471 15.08622 18.46593 
1 1 1  -13    2    8 o   89.147   5.3837  6517.46  774.104  6958.33  933.387  5546.10  1385.47   91.924   6.3039   80.691   10.872 11.23293 12.56750 
1 1 1  -13    2    9 o  116.201   6.6665 11120.37  1250.11 11120.37  1250.11   0.0000   0.0000  116.201   6.6665  ?   ?  0.000000 6.666547 
1 1 1  -13    2   10 f  128.346   6.7510 13552.16  1399.20 15480.75  2078.12 11952.85  1892.42  136.231   9.4721  119.479   9.8621 16.75193 13.67414 
1 1 1  -13    2   11 o  293.549   12.503 72563.52  5947.85 73268.46  8481.33 71881.33  8343.44  288.462   18.237  285.876   18.103 2.586182 25.69690 
1 1 1  -13    2   12 o  190.199   7.2751 29701.17  2242.34 28502.09  2684.24 32470.53  4079.32  185.709   8.9194  195.745   12.933 -10.03596 15.71035 
1 1 1  -13    2   13 o   75.851   13.747  5050.50  1627.57   0.0000   0.0000  5050.50  1627.57  ?   ?    75.851   13.747 0.000000 13.74720 
1 1 1  -13    2   14 o   75.648   4.7583  4694.22  580.344  4219.54  804.022  5210.51  838.527   71.170   7.0647   79.288   6.5857 -8.118469 9.658246 
1 1 1  -13    2   15 o  115.564   4.8306 10919.10  904.639 10809.23  1279.19 11029.03  1279.51  114.238   6.9428  115.422   6.8718 -1.184395 9.768508 
1 1 1  -13    2   16 o   97.421   6.9310  7892.45  1087.09  9389.67  1913.74  7179.19  1320.89  104.066   11.542   92.097   8.9640 11.96820 14.61442 
1 1 1  -13    2   17 o   97.037   9.0237  8042.25  1402.73   0.0000   0.0000  8042.25  1402.73  ?   ?    97.037   9.0237 0.000000 9.023668 
1 1 1  -13    2   18 o  124.283   7.5260 12911.30  1508.62 11037.87  1843.38 16711.18  2625.31  113.469   10.131  138.481   11.812 -25.01183 15.56147 
1 1 1  -13    2   19 o   47.143   10.534  1967.94  784.479  1967.94  784.479   0.0000   0.0000   47.143   10.534  ?   ?  0.000000 10.53392 
1 1 1  -13    3    1 o  101.063   4.9392  8320.71  808.924  9293.00  1055.29  6935.42  1259.63  106.475   6.1421   91.382   8.6074 15.09250 10.57415 
1 1 1  -13    3    2 o   83.332   4.7047  5672.66  632.729  5952.54  805.026  5220.33  1023.41   85.181   5.8677   79.289   8.0777 5.892242 9.983907 
1 1 1  -13    3    3 o  216.508   10.035 38877.75  3520.97 39662.77  4837.24 37993.16  5134.88  216.032   13.891  210.494   15.155 5.537750 20.55791 
1 1 1  -13    3    4 o  109.408   7.8145  9890.90  1376.37 10191.48  1710.74  9339.26  2317.55  110.512   9.6493  104.061   14.107 6.451256 17.09122 
1 1 1  -13    3    5 o   46.744   7.5136  1839.22  549.878  1651.21  834.230  1983.65  731.204   43.623   11.600   48.083   9.7184 -4.459206 15.13299 
1 1 1  -13    3    6 o  112.129   6.7400 10348.79  1219.02 11204.07  1657.24  9340.46  1799.42  116.036   8.8807  105.251   10.699 10.78509 13.90428 
1 1 1  -13    3    7 o  217.248   10.066 39368.16  3543.82 46595.65  4982.30 31967.38  5041.68  233.632   13.214  190.702   16.476 42.93007 21.12010 
1 1 1  -13    3    8 o  109.919   5.4948  9879.38  978.778 10091.99  1177.01  9402.77  1762.27  110.688   6.5917  105.532   10.442 5.155930 12.34823 
1 1 1  -13    3    9 o  123.277   5.1266 12409.68  1024.16 11895.69  1449.19 12922.54  1447.59  119.951   7.4928  125.143   7.1679 -5.192375 10.36926 
1 1 1  -13    3   10 o   76.162   10.542  4921.58  1266.21  4921.58  1266.21   0.0000   0.0000   76.162   10.542  ?   ?  0.000000 10.54177 
1 1 1  -13    3   11 o  111.278   6.6720 10180.89  1197.61 11571.85  1867.59  9209.42  1560.77  117.683   9.8845  105.103   9.2582 12.58000 13.54312 
1 1 1  -13    3   12 o  164.832   6.7945 22289.37  1814.92 20218.74  3159.73 23308.87  2217.15  154.149   12.764  168.110   8.1385 -13.96077 15.13767 
1 1 1  -13    3   13 o  190.864   9.1315 30350.87  2824.37 30691.06  3864.63 29960.87  4137.88  189.182   12.679  185.947   13.831 3.235062 18.76318 
1 1 1  -13    3   14 o  104.726   4.8676  8971.20  826.090  8563.63  1144.83  9413.94  1193.20  101.583   6.9971  106.546   6.9488 -4.962212 9.861293 
1 1 1  -13    3   15 o  126.154   5.3116 13043.14  1085.88 12274.43  1527.48 13828.55  1543.99  121.353   7.8088  129.006   7.4167 -7.653526 10.76958 
1 1 1  -13    3   16 o   19.235   7.9766   94.036  407.797  395.014  1372.30   64.884  427.090   34.446   14.484   19.280   8.0920 15.16556 16.59086 
1 1 1  -13    3   17 o   42.909   15.539  1570.13  1390.36  1570.13  1390.36   0.0000   0.0000   42.909   15.539  ?   ?  0.000000 15.53870 
1 1 1  -13    3   18 o   96.237   13.202  8264.82  2004.71   0.0000   0.0000  8264.82  2004.71  ?   ?    96.237   13.202 0.000000 13.20242 
1 1 1  -13    4    1 o  189.041   6.8908 29277.70  2110.97 27676.03  2495.02 33312.42  3960.00  183.309   8.3991  198.905   12.347 -15.59592 14.93259 
1 1 1  -13    4    2 o  171.843   6.7868 24191.59  1889.95 25135.66  2303.32 22246.15  3306.44  174.748   8.1337  162.159   12.683 12.58919 15.06738 
1 1 1  -13    4    3 o  102.561   5.9052  8624.47  977.311  9326.12  1565.63  8176.50  1250.97  105.796   9.2243   99.406   7.8290 6.389336 12.09877 
1 1 1  -13    4    4 o  148.446   8.5860 18254.17  2056.65 19941.23  2696.71 15908.73  3179.67  154.185   10.862  135.710   14.693 18.47537 18.27210 
1 1 1  -13    4    5 o   54.805   5.5257  2478.23  484.058  2832.01  577.529  1642.84  887.472   58.499   6.1860   43.499   12.132 14.99953 13.61807 
1 1 1  -13    4    6 o   75.469   6.3088  4699.59  764.483  5552.57  1010.56  3558.31  1168.93   81.733   7.7212   64.121   11.680 17.61185 14.00128 
1 1 1  -13    4    7 o  214.173   9.7861 38252.27  3396.49 40495.25  4754.73 35915.12  4853.52  217.181   13.578  203.394   14.827 13.78738 20.10498 
1 1 1  -13    4    8 o  124.790   4.7398 12703.70  958.508 12689.57  1363.41 12717.51  1347.80  124.099   6.8056  124.262   6.7181 -0.1632767 9.562879 
1 1 1  -13    4    9 o   85.039   5.1303  5923.52  703.679  5560.49  830.009  6851.30  1326.89   82.157   6.2818   90.466   9.1780 -8.308907 11.12190 
1 1 1  -13    4   10 o   28.690   8.1460  695.800  396.403  728.409  879.135  687.479  444.112   33.025   12.289   28.759   8.7490 4.265867 15.08492 
1 1 1  -13    4   11 o   72.677   7.0422  4373.93  818.997  4986.28  1614.04  4161.59  950.445   75.619   13.675   70.531   8.4859 5.088531 16.09363 
1 1 1  -13    4   12 o   86.073   4.9410  6067.61  686.304  6155.46  1003.69  5990.47  940.545   86.172   7.2550   85.099   6.8791 1.073280 9.997799 
1 1 1  -13    4   13 o  148.653   12.130 19028.07  2896.67   0.0000   0.0000 19028.07  2896.67  ?   ?   148.653   12.130 0.000000 12.13028 
1 1 1  -13    4   14 o   50.869   5.4093  2144.56  439.064  1816.42  608.197  2501.70  634.498   46.012   8.4688   54.506   7.3726 -8.494175 11.22832 
1 1 1  -13    4   15 o   95.733   5.5917  7556.36  863.712  7141.77  1116.92  8173.07  1362.23   92.415   7.5233   98.438   8.6265 -6.022453 11.44625 
1 1 1  -13    4   16 o  145.564   8.3422 17923.39  1959.66 16779.22  3019.31 18756.21  2575.94  135.901   13.906  146.766   10.909 -10.86465 17.67383 
1 1 1  -13    4   17 o   59.470   6.8141  2973.31  644.836  2722.76  1575.91  3023.70  706.706   53.461   16.520   59.768   7.4589 -6.306805 18.12609 
1 1 1  -13    4   18 o  104.597   12.449  9678.19  2068.72   0.0000   0.0000  9678.19  2068.72  ?   ?   104.597   12.449 0.000000 12.44918 
1 1 1  -13    5    1 o  131.364   5.3323 14082.11  1135.12 15660.54  1538.03 12193.75  1682.26  138.208   6.8671  121.261   8.6170 16.94745 11.01859 
1 1 1  -13    5    2 o  194.156   7.2026 30952.15  2266.19 31041.59  2765.38 30769.29  3954.27  193.805   8.8051  190.458   12.888 3.346970 15.60839 
1 1 1  -13    5    3 o  160.698   11.416 21748.89  2953.60   0.0000   0.0000 21748.89  2953.60  ?   ?   160.698   11.416 0.000000 11.41619 
1 1 1  -13    5    5 o  217.011   7.7679 38838.21  2731.77 38173.93  3332.35 40199.32  4770.06  214.161   9.6019  216.490   13.667 -2.329849 16.70255 
1 1 1  -13    5    6 o   32.442   6.6249  894.820  336.513  815.688  379.745  1184.21  726.204   30.855   7.6361   37.254   11.155 -6.398962 13.51854 
1 1 1  -13    5    7 o  123.682   7.1918 12630.18  1435.23 15315.89  1981.24  9664.51  2081.95  135.517   9.0741  106.174   12.330 29.34297 15.30893 
1 1 1  -13    5    8 o   92.974   4.6096  7046.34  694.503  6847.16  987.177  7241.53  977.249   91.101   6.7345   93.765   6.4711 -2.663422 9.339587 
1 1 1  -13    5    9 o   81.906   4.5279  5481.34  598.652  5780.21  865.327  5206.99  829.081   83.771   6.4232   79.469   6.4946 4.301765 9.134400 
1 1 1  -13    5   10 o  125.428   7.6023 12984.28  1537.94 11329.18  2370.20 14187.87  2021.21  115.141   12.926  130.429   9.6308 -15.28840 16.11944 
1 1 1  -13    5   11 o   64.233   5.6316  3399.52  580.284  2948.62  769.350  3994.53  883.791   59.200   8.2431   69.117   8.0408 -9.917145 11.51537 
1 1 1  -13    5   12 o  148.408   6.3383 18110.96  1524.35 17399.79  1904.30 19379.45  2543.27  144.558   8.1624  151.320   10.435 -6.762390 13.24834 
1 1 1  -13    5   13 o   99.699   12.127  8649.04  1918.92   0.0000   0.0000  8649.04  1918.92  ?   ?    99.699   12.127 0.000000 12.12682 
1 1 1  -13    5   14 o  124.590   6.3807 12829.62  1283.95 12226.49  2368.50 13080.63  1527.93  118.371   12.538  125.313   7.5594 -6.942131 14.64072 
1 1 1  -13    5   15 o   94.348   5.0214  7331.88  764.981  7231.46  1073.87  7435.35  1090.01   92.913   7.1880   94.218   7.1934 -1.305473 10.16918 
1 1 1  -13    5   16 o   66.563   15.116  4212.40  1593.29  4212.40  1593.29   0.0000   0.0000   66.563   15.116  ?   ?  0.000000 15.11569 
1 1 1  -13    5   17 o   14.492   6.5888 -195.2996  338.255 -296.3246  508.312 -115.0099  453.154   17.637   8.0413   17.971   7.9357 -0.3339844 11.29769 
1 1 1  -13    6    1 o  182.546   6.1254 27276.16  1812.02 27521.26  2492.73 27001.53  2638.66  182.542   8.4267  180.562   9.0178 1.980316 12.34219 
1 1 1  -13    6    2 o   69.768   5.0338  3992.13  565.306  2410.93  745.031  6137.81  867.885   53.278   8.9464   86.347   6.2445 -33.06915 10.91014 
1 1 1  -13    6    3 o  144.116   10.759 17481.38  2494.63   0.0000   0.0000 17481.38  2494.63  ?   ?   144.116   10.759 0.000000 10.75922 
1 1 1  -13    6    4 o  158.086   7.6392 20606.03  1957.04 21221.78  2833.39 20044.26  2706.34  158.574   11.096  154.200   10.901 4.374268 15.55451 
1 1 1  -13    6    5 o  103.461   4.6169  8729.63  774.074  8629.31  1102.04  8827.33  1087.52  102.295   6.6847  103.511   6.5165 -1.216431 9.335458 
1 1 1  -13    6    6 o   24.020   7.3054  477.595  309.670  381.979  336.389  1008.76  792.851   22.438   7.6838   35.339   11.798 -12.90100 14.07955 
1 1 1  -13    6    7 o  189.438   8.9825 29737.16  2757.51 31975.70  3844.18 27364.44  3957.73  194.243   12.276  178.620   13.779 15.62347 18.45426 
1 1 1  -13    6    8 f  203.477   6.1691 33883.17  2034.20 35701.30  2891.93 32102.63  2861.88  207.902   8.5837  196.975   8.9657 10.92683 12.41222 
1 1 1  -13    6    9 o   59.955   5.6902  2962.99  546.225  2588.34  731.018  3436.59  821.901   55.418   8.4035   64.097   8.0931 -8.678333 11.66693 
1 1 1  -13    6   10 o  140.801   7.5738 16377.75  1721.79 18546.48  2707.84 14905.80  2230.83  148.131   11.367  133.164   10.421 14.96651 15.42084 
1 1 1  -13    6   11 o   80.471   7.1811  5384.33  926.610  3592.43  1568.20  6345.54  1148.55   62.760   15.509   87.076   8.2373 -24.31613 17.56056 
1 1 1  -13    6   12 f  101.058   11.424  8821.74  1838.01   0.0000   0.0000  8821.74  1838.01  ?   ?   101.058   11.424 0.000000 11.42391 
1 1 1  -13    6   13 o   36.242   14.026  847.340  1172.86   0.0000   0.0000  847.340  1172.86  ?   ?    36.242   14.026 0.000000 14.02611 
1 1 1  -13    6   14 o  125.350   5.4167 12922.04  1100.31 13017.25  1583.67 12833.19  1529.86  124.562   7.8863  123.792   7.6638 0.7697678 10.99669 
1 1 1  -13    6   15 o  163.570   7.0784 22362.11  1876.27 21288.98  3472.97 22804.42  2229.66  152.254   14.241  163.959   8.4200 -11.70480 16.54422 
1 1 1  -13    6   16 f   61.408   8.3513  3222.81  809.508  3239.78  1847.96  3218.78  900.506   57.560   17.906   60.955   9.4201 -3.395061 20.23307 
1 1 1  -13    6   17 o   48.904   6.8322  2023.07  526.667  1844.61  742.417  2203.86  747.245   45.572   10.296   50.176   9.5385 -4.604103 14.03509 
1 1 1  -13    7    1 o   40.979   8.0009  1431.50  512.255  1431.50  512.255   0.0000   0.0000   40.979   8.0009  ?   ?  0.000000 8.000870 
1 1 1  -13    7    2 o  114.437   4.5829 10676.89  849.885  9989.03  1194.98 11380.97  1208.98  110.099   6.7299  117.647   6.3650 -7.547707 9.263112 
1 1 1  -13    7    3 o   48.290   4.3098  1914.77  333.720  2066.03  474.712  1766.98  469.240   49.883   5.9924   45.978   6.4774 3.905437 8.824140 
1 1 1  -13    7    4 o  122.846   6.8024 12432.49  1348.91 12557.18  1994.91 12327.45  1830.91  122.242   10.162  121.433   9.3767 0.8090363 13.82743 
1 1 1  -13    7    5 o  140.150   5.9216 16075.10  1344.90 15612.69  1663.57 16947.51  2284.99  137.515   7.4934  142.291   9.9725 -4.775909 12.47403 
1 1 1  -13    7    6 o  111.170   10.040 10362.24  1789.19   0.0000   0.0000 10362.24  1789.19  ?   ?   111.170   10.040 0.000000 10.03980 
1 1 1  -13    7    7 o   91.819   6.5486  6941.19  968.018  7411.69  1278.35  6308.73  1482.11   94.413   8.4444   86.317   10.834 8.095764 13.73652 
1 1 1  -13    7    8 o  142.774   6.4524 16699.05  1492.90 16349.96  2805.05 16837.01  1763.39  138.654   12.622  142.854   7.6450 -4.200089 14.75684 
1 1 1  -13    7    9 o   14.152   6.3819 -158.3339  309.681 -424.7706  423.030  149.328  454.581   14.872   6.9709   20.944   8.5248 -6.072293 11.01207 
1 1 1  -13    7   10 o   86.921   6.5107  6249.61  910.422  9538.54  1623.64  4741.26  1099.55  106.370   9.5198   74.816   9.2674 31.55447 13.28578 
1 1 1  -13    7   11 o  116.934   5.6641 11230.64  1073.31 11530.84  1794.56 11063.46  1339.25  116.690   9.5744  115.374   7.1990 1.315842 11.97894 
1 1 1  -13    7   12 o   97.423   11.777  8240.80  1821.58   0.0000   0.0000  8240.80  1821.58  ?   ?    97.423   11.777 0.000000 11.77705 
1 1 1  -13    7   13 o  105.347   5.0453  9106.30  861.320  9390.67  1231.28  8833.79  1205.32  106.066   7.2062  102.828   7.2803 3.237671 10.24368 
1 1 1  -13    7   14 o   73.721   5.8311  4523.94  690.934  4442.20  932.470  4623.45  1028.89   72.166   8.1141   73.309   8.8391 -1.142113 11.99864 
1 1 1  -13    7   15 o   94.998   9.1738  7732.18  1394.71   0.0000   0.0000  7732.18  1394.71  ?   ?    94.998   9.1738 0.000000 9.173769 
1 1 1  -13    7   16 o   79.091   6.5655  5222.19  833.884  5838.63  1231.72  4700.57  1133.03   82.450   9.3859   73.732   9.7196 8.718285 13.51170 
1 1 1  -13    8    2 o   22.500   9.5615   28.429  608.418   28.429  608.418   0.0000   0.0000   22.500   9.5615  ?   ?  0.000000 9.561502 
1 1 1  -13    8    3 o   45.701   5.3059  1727.61  385.640  2051.86  829.205  1638.12  435.616   48.656   10.798   44.309   6.2396 4.346767 12.47155 
1 1 1  -13    8    4 o  146.899   10.419 18066.80  2464.19   0.0000   0.0000 18066.80  2464.19  ?   ?   146.899   10.419 0.000000 10.41900 
1 1 1  -13    8    5 o  100.728   5.2179  8300.48  848.815  8213.11  1069.96  8448.82  1394.23   99.898   6.6472  100.806   8.6175 -0.9077606 10.88334 
1 1 1  -13    8    6 o  109.199   6.5467  9803.02  1153.15  9328.91  1549.31 10391.89  1726.65  105.797   9.1260  111.524   9.6490 -5.726852 13.28106 
1 1 1  -13    8    7 o   45.241   9.7181  1763.06  691.234   0.0000   0.0000  1763.06  691.234  ?   ?    45.241   9.7181 0.000000 9.718144 
1 1 1  -13    8    8 o   48.010   5.3303  1906.97  407.712  1831.37  592.829  1974.83  561.619   46.408   8.1817   48.427   7.3906 -2.018719 11.02548 
1 1 1  -13    8    9 o   28.871   8.2138  710.836  402.622  506.308  996.563  750.732  440.143   31.863   12.745   29.697   8.6311 2.166676 15.39215 
1 1 1  -13    8   10 o  125.965   7.4198 13203.62  1507.90 12333.80  2276.16 13883.93  2013.01  119.286   11.935  127.962   9.7816 -8.675552 15.43131 
1 1 1  -13    8   11 o   68.629   5.4622  3888.93  602.449  4378.06  1026.61  3632.00  744.034   71.750   9.0292   65.887   7.0795 5.863060 11.47370 
1 1 1  -13    8   12 f   63.813   7.8896  3448.87  798.491  3692.29  977.968  2962.08  1382.97   65.452   9.4976   56.357   14.912 9.094738 17.67935 
1 1 1  -13    8   13 o   46.443   8.4388  1875.35  611.719  1871.96  707.372  1885.39  1218.19   45.920   9.8040   45.136   14.601 0.7840385 17.58720 
1 1 1  -13    8   14 o   36.015   10.633  1148.12  663.347  1148.12  663.347   0.0000   0.0000   36.015   10.633  ?   ?  0.000000 10.63293 
1 1 1  -13    8   15 o   79.998   10.629  5588.60  1343.84   0.0000   0.0000  5588.60  1343.84  ?   ?    79.998   10.629 0.000000 10.62917 
1 1 1  -13    9    1 o   76.373   6.2541  4802.37  767.247   0.0000   0.0000  4802.37  767.247  ?   ?    76.373   6.2541 0.000000 6.254096 
1 1 1  -13    9    2 o  104.112   6.3801  8903.24  1071.23  9358.10  1464.32  8379.54  1571.24  106.179   8.5836  100.065   9.8159 6.113480 13.03961 
1 1 1  -13    9    3 o  148.725   11.467 18607.88  2742.46 18607.88  2742.46   0.0000   0.0000  148.725   11.467  ?   ?  0.000000 11.46742 
1 1 1  -13    9    4 o  183.450   13.089 28583.77  3865.78 28583.77  3865.78   0.0000   0.0000  183.450   13.089  ?   ?  0.000000 13.08949 
1 1 1  -13    9    5 o  136.557   5.6948 15241.58  1260.22 16455.71  1580.26 13120.47  2088.72  141.609   6.8862  125.049   10.402 16.55991 12.47456 
1 1 1  -13    9    6 o   83.978   10.173  5969.07  1356.17   0.0000   0.0000  5969.07  1356.17  ?   ?    83.978   10.173 0.000000 10.17288 
1 1 1  -13    9    7 o  121.856   4.9838 12136.83  984.155 11946.54  1408.59 12318.31  1375.60  120.103   7.2716  122.066   6.9831 -1.962875 10.08164 
1 1 1  -13    9    8 o  104.743   4.7031  8969.82  798.302  8606.12  1147.78  9310.62  1111.05  101.819   6.9987  106.096   6.4934 -4.276810 9.547097 
1 1 1  -13    9    9 o   50.395   8.4961  2174.25  669.171   0.0000   0.0000  2174.25  669.171  ?   ?    50.395   8.4961 0.000000 8.496066 
1 1 1  -13    9   10 o   43.941   8.1330  1657.15  557.795  1657.15  557.795   0.0000   0.0000   43.941   8.1330  ?   ?  0.000000 8.132968 
1 1 1  -13    9   11 o  120.863   7.1682 12194.26  1397.71 11110.80  1840.61 13670.02  2148.14  113.726   10.092  125.840   10.633 -12.11440 14.66019 
1 1 1  -13    9   12 o   47.811   9.0035  2003.22  671.993  2046.51  806.140  1904.64  1216.54   47.700   10.693   45.271   14.586 2.429695 18.08542 
1 1 1  -13    9   13 o   40.223   9.6000  1435.81  617.058  1403.96  712.683  1531.18  1233.26   39.559   10.810   41.862   14.692 -2.303413 18.23997 
1 1 1  -13    9   14 o   84.244   7.1948  5957.90  972.813  6515.01  2434.36  5852.03  1061.23   80.621   18.952   83.162   7.9724 -2.540512 20.56091 
1 1 1  -13   10    1 o  245.394   8.2728 49624.11  3289.83 47091.39  5663.05 50914.24  4041.79  234.207   15.000  247.564   10.075 -13.35692 18.06903 
1 1 1  -13   10    2 o  155.895   10.863 20389.12  2727.25   0.0000   0.0000 20389.12  2727.25  ?   ?   155.895   10.863 0.000000 10.86328 
1 1 1  -13   10    3 o  125.329   7.0818 12946.58  1432.43   0.0000   0.0000 12946.58  1432.43  ?   ?   125.329   7.0818 0.000000 7.081829 
1 1 1  -13   10    4 o  146.971   11.674 18339.79  2757.52 18339.79  2757.52   0.0000   0.0000  146.971   11.674  ?   ?  0.000000 11.67410 
1 1 1  -13   10    5 o   43.287   7.6803  1593.07  519.026  1593.07  519.026   0.0000   0.0000   43.287   7.6803  ?   ?  0.000000 7.680336 
1 1 1  -13   10    6 o   21.557   8.5634  216.164  446.971  216.164  446.971   0.0000   0.0000   21.557   8.5634  ?   ?  0.000000 8.563379 
1 1 1  -13   10    7 o   61.548   6.3571  3153.59  624.927  3395.23  740.892  2557.79  1163.39   63.620   7.3197   53.172   13.482 10.44779 15.34119 
1 1 1  -13   10    8 o   53.588   7.5312  2425.93  635.963  2432.07  767.596  2412.49  1135.71   53.136   9.2503   51.658   13.439 1.478138 16.31470 
1 1 1  -13   10    9 o  122.631   10.016 12832.45  1973.10   0.0000   0.0000 12832.45  1973.10  ?   ?   122.631   10.016 0.000000 10.01615 
1 1 1  -13   10   10 o   64.254   7.5543  3496.49  771.580  3286.04  955.070  3891.95  1309.20   61.318   9.9527   65.429   12.806 -4.111008 16.21877 
1 1 1  -13   10   11 o   54.126   8.3947  2533.02  712.481  2339.40  864.557  2942.83  1257.81   50.999   10.797   55.797   13.948 -4.798233 17.63932 
1 1 1  -13   10   12 o   41.830   7.5742  1506.46  494.525  1600.89  701.071  1412.93  697.670   42.344   10.313   39.745   10.627 2.599033 14.80800 
1 1 1  -13   10   13 o   65.187   7.6460  3601.48  792.360  3084.84  922.076  5060.02  1549.28   59.377   9.9337   74.512   13.320 -15.13465 16.61598 
1 1 1  -13   11    1 o  100.031   5.1160  8197.57  826.540  8580.30  1050.28  7574.90  1339.63  102.039   6.3837   95.126   8.7896 6.913246 10.86316 
1 1 1  -13   11    2 o  131.626   9.8806 14588.02  2092.18 14588.02  2092.18   0.0000   0.0000  131.626   9.8806  ?   ?  0.000000 9.880585 
1 1 1  -13   11    3 f   72.993   6.9037  4431.21  806.912  2373.41  1291.63  5748.42  1033.38   51.314   14.749   82.951   7.7783 -31.63678 16.67399 
1 1 1  -13   11    4 o  181.344   12.346 28394.18  3606.70   0.0000   0.0000 28394.18  3606.70  ?   ?   181.344   12.346 0.000000 12.34649 
1 1 1  -13   11    5 o   63.273   6.5882  3336.01  665.622  2845.49  823.219  4262.23  1131.21   57.643   9.1160   70.383   10.216 -12.74083 13.69220 
1 1 1  -13   11    6 o   38.296   9.5333  1280.23  589.324  1280.23  589.324   0.0000   0.0000   38.296   9.5333  ?   ?  0.000000 9.533333 
1 1 1  -13   11    7 o   96.142   7.0206  7694.47  1086.26  7694.47  1086.26   0.0000   0.0000   96.142   7.0206  ?   ?  0.000000 7.020634 
1 1 1  -13   11    8 o   66.653   9.2479  3822.27  971.984  3783.32  1541.22  3847.99  1252.46   63.484   15.185   65.533   12.244 -2.048737 19.50653 
1 1 1  -13   11    9 o   47.960   16.122  2163.30  1480.58  2163.30  1480.58   0.0000   0.0000   47.960   16.122  ?   ?  0.000000 16.12178 
1 1 1  -13   11   10 o   46.141   6.3387  1800.00  461.441  2032.26  700.059  1621.57  613.606   48.040   9.3287   42.873   9.1125 5.166889 13.04080 
1 1 1  -13   11   11 o   35.803   11.884  1095.59  804.845  1095.59  804.845   0.0000   0.0000   35.803   11.884  ?   ?  0.000000 11.88396 
1 1 1  -13   11   12 o   59.903   7.0890  3030.64  674.810  3741.28  965.916  2353.12  943.141   65.746   9.3275   50.999   11.665 14.74733 14.93581 
1 1 1  -13   12    1 o   66.067   5.6098  3604.41  594.923  3364.95  1165.32  3688.82  691.880   61.811   12.067   66.633   6.4898 -4.822849 13.70138 
1 1 1  -13   12    2 o  139.520   7.3282 16144.65  1651.07   0.0000   0.0000 16144.65  1651.07  ?   ?   139.520   7.3282 0.000000 7.328180 
1 1 1  -13   12    3 o   79.911   12.907  5627.35  1614.50  5627.35  1614.50   0.0000   0.0000   79.911   12.907  ?   ?  0.000000 12.90725 
1 1 1  -13   12    4 o  205.708   9.2118 35507.64  3070.81 35507.64  3070.81   0.0000   0.0000  205.708   9.2118  ?   ?  0.000000 9.211838 
1 1 1  -13   12    6 o   60.020   11.546  3208.84  1082.25   0.0000   0.0000  3208.84  1082.25  ?   ?    60.020   11.546 0.000000 11.54616 
1 1 1  -13   12    7 o   72.863   5.2305  4395.42  613.487  4160.12  985.050  4544.52  784.127   69.474   8.9581   73.623   6.6439 -4.149193 11.15298 
1 1 1  -13   12    8 o   38.552   14.970  1094.35  1339.45  1094.35  1339.45   0.0000   0.0000   38.552   14.970  ?   ?  0.000000 14.96981 
1 1 1  -13   12    9 o   53.165   16.477  2714.10  1566.43  2714.10  1566.43   0.0000   0.0000   53.165   16.477  ?   ?  0.000000 16.47743 
1 1 1  -13   12   10 o   65.756   8.5320  3700.48  887.728  3625.80  1072.70  3862.76  1581.34   64.146   10.696   63.741   15.466 0.4055099 18.80469 
1 1 1  -13   13    1 o   68.693   5.1340  3887.79  567.375  3690.53  887.910  4023.92  737.612   65.973   8.5030   69.516   6.6279 -3.542831 10.78103 
1 1 1  -13   13    2 o   43.668   14.871  1644.44  1259.87  1644.44  1259.87   0.0000   0.0000   43.668   14.871  ?   ?  0.000000 14.87073 
1 1 1  -13   13    3 o  103.222   7.0029  8887.36  1164.48  8887.36  1164.48   0.0000   0.0000  103.222   7.0029  ?   ?  0.000000 7.002944 
1 1 1  -13   13    4 o  118.866   7.7374 11886.13  1482.29 11514.54  2227.41 12181.51  1985.88  113.909   12.260  118.585   10.440 -4.675911 16.10281 
1 1 1  -13   13    5 o   63.341   11.367  3590.83  1123.85   0.0000   0.0000  3590.83  1123.85  ?   ?    63.341   11.367 0.000000 11.36653 
1 1 1  -13   13    6 o   21.394   8.1350  284.982  389.854  181.372  1211.18  296.957  411.768   31.159   13.372   21.905   8.3530 9.254154 15.76614 
1 1 1  -13   13    7 o   69.653   6.7475  4066.21  752.069   0.0000   0.0000  4066.21  752.069  ?   ?    69.653   6.7475 0.000000 6.747468 
1 1 1  -13   13    8 f   71.769   8.9185  4414.40  1014.88   0.0000   0.0000  4414.40  1014.88  ?   ?    71.769   8.9185 0.000000 8.918497 
1 1 1  -13   14    1 o   59.247   6.8811  2956.36  648.360  2751.44  747.836  3576.57  1301.04   56.608   8.4075   62.437   13.268 -5.828362 15.70728 
1 1 1  -13   14    2 o  109.583   9.5124 10302.37  1672.47   0.0000   0.0000 10302.37  1672.47  ?   ?   109.583   9.5124 0.000000 9.512387 
1 1 1  -13   14    3 o  119.623   5.1323 11768.29  994.899 11120.15  1404.95 12420.22  1409.05  115.061   7.5773  121.849   7.1675 -6.787460 10.43019 
1 1 1  -13   14    4 o   60.204   7.5951  3070.71  724.510  3136.62  840.266  2879.70  1430.42   60.405   8.8461   55.217   15.403 5.188328 17.76258 
1 1 1  -13   14    5 o   11.531   5.7023 -876.3485  392.415 -751.1614  410.243 -2223.5149  1345.77   12.548   6.1286   22.825   11.137 -10.27654 12.71206 
1 1 1  -13   14    6 o   69.097   5.0526  3942.25  561.842  4382.30  844.180  3592.32  752.780   72.161   7.3203   65.297   7.2357 6.863922 10.29284 
1 1 1  -13   15    1 o   90.734   7.7076  6906.96  1122.57  5980.44  2061.91  7297.29  1338.30   79.752   16.498   92.706   9.0226 -12.95347 18.80425 
1 1 1  -13   15    2 o  105.268   5.9391  9163.96  1009.01 10110.27  1332.21  7890.75  1545.27  109.928   7.5236   95.828   10.103 14.10014 12.59666 
1 1 1  -13   15    3 o  140.204   7.7250 16464.81  1748.39 13811.09  2263.63 20389.05  2752.67  126.129   11.191  153.439   11.146 -27.31079 15.79505 
1 1 1  -12  -15    1 o  122.235   12.262 12925.75  2396.10 26076.76  6026.41 10456.40  2611.39  161.809   23.684  107.924   15.365 53.88414 28.23139 
1 1 1  -12  -15    2 o   88.585   15.295  7076.65  2116.24  6431.48  5189.92  7205.31  2317.67   77.260   29.609   88.537   16.768 -11.27657 34.02700 
1 1 1  -12  -15    3 o   37.767   16.536 -42.4679  1929.73   0.0000   0.0000 -42.4679  1929.73  ?   ?    37.767   16.536 0.000000 16.53602 
1 1 1  -12  -15    5 o   38.540   16.285  415.838  1748.74   0.0000   0.0000  415.838  1748.74  ?   ?    38.540   16.285 0.000000 16.28511 
1 1 1  -12  -15    7 o  100.905   26.675 10760.53  4428.23 10760.53  4428.23   0.0000   0.0000  100.905   26.675  ?   ?  0.000000 26.67539 
1 1 1  -12  -15    8 o  135.201   8.7021 15276.41  1896.48 19159.04  2578.51 10701.06  2799.09  150.367   10.651  108.884   16.370 41.48328 19.52992 
1 1 1  -12  -15    9 o   23.040   10.906 -1171.3600  1081.87 -1890.4420  1757.23 -732.4106  1372.92   28.979   13.770   28.838   13.174 0.1419029 19.05719 
1 1 1  -12  -14    1 o   34.983   14.486  493.361  1342.14  493.361  1342.14   0.0000   0.0000   34.983   14.486  ?   ?  0.000000 14.48628 
1 1 1  -12  -14    2 o   72.972   25.853  5799.02  3826.60  5799.02  3826.60   0.0000   0.0000   72.972   25.853  ?   ?  0.000000 25.85339 
1 1 1  -12  -14    3 o  105.582   9.6235  9482.04  1628.47  6661.12  3014.69 10644.31  1935.09   80.322   22.346  111.201   10.878 -30.87914 24.85248 
1 1 1  -12  -14    4 o  100.835   7.5696  8495.60  1227.89  8186.93  1720.42  8816.08  1753.02   97.316   11.108  101.157   10.864 -3.840904 15.53773 
1 1 1  -12  -14    5 o   59.994   18.951  3454.25  2061.44  2762.68  2437.66  5190.51  3862.44   55.549   20.504   70.180   25.825 -14.63121 32.97440 
1 1 1  -12  -14    6 o   35.132   12.643  947.818  918.524  1173.57  1382.90  769.599  1228.71   40.321   15.324   36.019   14.233 4.302094 20.91402 
1 1 1  -12  -14    7 o   48.152   14.426  2094.11  1214.29  1494.79  2974.63  2213.95  1330.17   51.085   21.394   49.407   15.163 1.677769 26.22221 
1 1 1  -12  -14    8 o   53.729   21.499  2156.13  2837.18  2156.13  2837.18   0.0000   0.0000   53.729   21.499  ?   ?  0.000000 21.49898 
1 1 1  -12  -14    9 o   76.526   23.703  5998.73  3241.99  5998.73  3241.99   0.0000   0.0000   76.526   23.703  ?   ?  0.000000 23.70287 
1 1 1  -12  -14   10 o   68.244   13.390  4135.00  1427.93  3939.44  3374.67  4177.64  1575.97   65.208   24.113   68.049   14.719 -2.841148 28.25087 
1 1 1  -12  -14   11 o   64.923   15.118  3818.00  1560.88 -141.3830  4285.43  4423.60  1676.01   53.132   23.870   69.940   15.220 -16.80737 28.30972 
1 1 1  -12  -14   12 o   74.414   11.255  4776.51  1314.85  7104.92  2040.43  3123.02  1719.46   89.450   14.578   58.326   17.090 31.12400 22.46348 
1 1 1  -12  -13    1 f   41.719   15.336  1317.99  1361.63  1545.36  1489.43  161.044  3359.75   44.294   16.076   48.882   21.595 -4.588028 26.92228 
1 1 1  -12  -13    2 o   39.985   15.411  1048.64  1411.36  1219.13  1550.70  225.812  3406.65   42.231   16.185   49.558   21.827 -7.327255 27.17316 
1 1 1  -12  -13    3 o   55.917   16.076  2835.31  1534.39  2836.89  1708.15  2828.69  3491.73   55.942   17.185   60.488   23.964 -4.546516 29.48901 
1 1 1  -12  -13    4 o   59.557   23.924  2573.77  3528.27   0.0000   0.0000  2573.77  3528.27  ?   ?    59.557   23.924 0.000000 23.92390 
1 1 1  -12  -13    5 o   40.912   15.823  1083.13  1491.76  1169.16  1625.01  622.205  3761.48   42.469   16.489   53.069   23.165 -10.60008 28.43449 
1 1 1  -12  -13    6 o   65.386   24.368  3850.41  3459.55   0.0000   0.0000  3850.41  3459.55  ?   ?    65.386   24.368 0.000000 24.36791 
1 1 1  -12  -13    7 o   59.953   24.637  2452.45  3842.82   0.0000   0.0000  2452.45  3842.82  ?   ?    59.953   24.637 0.000000 24.63726 
1 1 1  -12  -13    8 o   76.811   7.9975  4940.80  980.885  4760.63  1418.44  5105.92  1357.90   73.816   12.290   76.942   11.221 -3.126732 16.64174 
1 1 1  -12  -13    9 o   31.001   11.716  632.503  805.432  656.228  1290.31  617.358  1030.95   35.886   14.449   33.123   13.053 2.763248 19.47237 
1 1 1  -12  -13   10 o   39.644   11.639  1375.94  796.752  1091.12  1221.55  1586.82  1051.11   38.673   14.467   42.640   13.539 -3.967415 19.81367 
1 1 1  -12  -13   11 o   52.128   11.292  2399.92  926.290  2497.24  1336.92  2310.07  1284.59   52.275   14.999   50.426   14.771 1.849190 21.05126 
1 1 1  -12  -13   12 o   29.075   12.823 -204.7900  1179.49 -636.7795  4284.89 -169.3739  1226.89   51.239   23.356   29.862   13.127 21.37704 26.79202 
1 1 1  -12  -13   13 o   43.647   16.339  1402.75  1558.89   0.0000   0.0000  1402.75  1558.89  ?   ?    43.647   16.339 0.000000 16.33946 
1 1 1  -12  -12    1 o   41.214   12.919  1451.95  959.814  1410.08  1415.50  1487.58  1305.88   42.995   15.662   43.060   15.118 -0.6484604E-01 21.76792 
1 1 1  -12  -12    2 o  160.064   8.3969 21288.77  2170.46 20425.83  2476.72 24145.07  4505.99  156.055   9.8441  164.292   17.179 -8.237442 19.79921 
1 1 1  -12  -12    3 f   54.535   10.514  2571.57  895.537  2328.17  1301.04  2790.72  1234.54   51.145   14.832   55.966   13.718 -4.820679 20.20353 
1 1 1  -12  -12    4 o  165.678   7.0493 22593.26  1892.64 21054.23  2585.15 24371.09  2778.48  158.337   10.128  170.407   10.107 -12.07030 14.30813 
1 1 1  -12  -12    5 o   90.905   9.3238  6945.62  1354.08  6024.23  2618.81  7281.85  1581.96   79.750   20.232   92.569   10.746 -12.81892 22.90834 
1 1 1  -12  -12    6 o   45.997   18.024  1358.26  1955.37  1039.78  2339.94  2095.42  3559.98   46.672   19.208   57.949   23.752 -11.27775 30.54633 
1 1 1  -12  -12    7 o   68.468   23.337  4405.58  3102.80   0.0000   0.0000  4405.58  3102.80  ?   ?    68.468   23.337 0.000000 23.33697 
1 1 1  -12  -12    8 o   93.858   10.758  7474.20  1606.76  7521.56  1831.34  7315.84  3348.65   93.490   12.393   86.484   23.348 7.006104 26.43364 
1 1 1  -12  -12    9 o   99.829   10.479  8426.16  1669.90  8966.13  1903.90  6625.64  3476.65  102.512   11.669   81.868   24.384 20.64375 27.03205 
1 1 1  -12  -12   10 o   65.963   15.641  3935.60  1646.59  3935.60  1646.59   0.0000   0.0000   65.963   15.641  ?   ?  0.000000 15.64132 
1 1 1  -12  -12   11 o  122.583   8.4933 12537.49  1676.78 12824.93  2426.50 12274.80  2319.74  122.017   12.446  119.516   12.146 2.501152 17.39039 
1 1 1  -12  -12   12 o   89.259   11.530  6891.68  1628.80  7209.33  1843.64  5762.10  3476.66   90.621   12.920   74.575   24.697 16.04624 27.87226 
1 1 1  -12  -12   14 o   22.216   7.9769  350.247  365.452  269.225  387.068  1015.48  1109.10   21.279   8.1023   37.353   13.822 -16.07414 16.02139 
1 1 1  -12  -12   15 o   95.600   7.4657  7591.68  1147.42  7792.14  1380.26  7143.23  2064.43   96.357   8.9413   89.665   14.718 6.691208 17.22142 
1 1 1  -12  -11    1 o   29.080   13.379 -959.0939  1450.55 -193.8847  1585.05 -4902.5210  3598.25   34.226   14.986   38.728   18.737 -4.502457 23.99309 
1 1 1  -12  -11    2 o  101.965   9.7068  8693.66  1584.56  8693.66  1584.56   0.0000   0.0000  101.965   9.7068  ?   ?  0.000000 9.706768 
1 1 1  -12  -11    3 o   60.222   13.425  3177.23  1276.78  372.239  2308.76  4413.00  1532.43   43.766   18.613   71.102   13.797 -27.33628 23.16907 
1 1 1  -12  -11    6 o   50.771   13.767  2261.80  1161.24  2537.98  1253.04  581.451  3090.81   53.656   14.192   50.136   21.434 3.520573 25.70655 
1 1 1  -12  -11    7 o   32.767   11.492  809.624  754.504  661.863  1124.25  930.714  1017.74   34.808   13.659   36.240   13.268 -1.431992 19.04224 
1 1 1  -12  -11    8 o  160.032   9.9672 21408.85  2572.02 22843.69  3288.13 19146.97  4128.40  163.929   12.471  146.560   17.744 17.36862 21.68816 
1 1 1  -12  -11    9 o   87.967   7.5439  6421.49  1065.00  6344.19  1553.05  6490.10  1463.24   86.159   11.403   87.486   10.533 -1.326202 15.52328 
1 1 1  -12  -11   10 o  130.249   9.8560 14230.67  2064.93 14459.58  2493.29 13730.78  3684.50  130.277   11.943  122.424   19.204 7.852943 22.61440 
1 1 1  -12  -11   11 o   94.131   10.923  7524.02  1635.31  8110.35  1881.33  5711.69  3307.60   97.240   12.208   76.600   23.977 20.64025 26.90598 
1 1 1  -12  -11   12 o  192.126   13.757 31801.74  4254.67 31801.74  4254.67   0.0000   0.0000  192.126   13.757  ?   ?  0.000000 13.75650 
1 1 1  -12  -11   13 o   25.624   10.528  212.664  701.559   83.589  1168.48  285.420  877.279   30.803   13.174   28.677   11.777 2.125492 17.67031 
1 1 1  -12  -11   14 o   28.443   8.5459  683.548  425.663  668.245  457.191  783.161  1166.46   28.349   8.9209   35.701   13.940 -7.351833 16.55002 
1 1 1  -12  -11   15 o   72.545   6.9439  4386.33  806.354  4284.18  952.704  4644.34  1514.08   71.229   8.4162   72.124   13.449 -0.8948288 15.86532 
1 1 1  -12  -11   16 o   50.986   7.9060  2199.97  632.069  2150.54  702.171  2411.07  1451.19   50.109   8.9768   51.849   15.825 -1.740215 18.19337 
1 1 1  -12  -11   17 o   51.854   7.3533  2261.73  600.592  2164.48  649.064  2840.85  1583.90   50.481   8.2169   55.850   16.414 -5.369045 18.35558 
1 1 1  -12  -10    1 o   77.952   18.841  5483.46  2353.72  5483.46  2353.72   0.0000   0.0000   77.952   18.841  ?   ?  0.000000 18.84135 
1 1 1  -12  -10    2 o  170.162   9.5587 23982.73  2625.16 20829.06  3957.92 26459.85  3507.77  155.558   15.925  177.538   12.267 -21.98065 20.10234 
1 1 1  -12  -10    3 o   19.681   9.5795 -1703.3051  978.359 -2139.4819  1777.71 -1513.7950  1171.78   28.908   13.769   23.257   11.105 5.651417 17.68926 
1 1 1  -12  -10    4 f  176.926   9.8321 25948.92  2807.86 22632.48  4295.76 28422.75  3710.13  161.838   16.615  183.927   12.522 -22.08842 20.80567 
1 1 1  -12  -10    5 o  121.358   9.4957 12225.80  1852.56  8856.60  2989.05 14327.24  2360.63   99.431   19.246  130.828   11.244 -31.39722 22.28983 
1 1 1  -12  -10    7 o  175.922   6.8933 25323.71  1965.19 26034.56  2773.30 24606.78  2785.13  177.284   9.6899  172.208   10.024 5.076233 13.94148 
1 1 1  -12  -10    8 o  158.291   6.5807 20491.53  1688.03 18712.14  2343.31 22410.89  2433.73  150.163   9.6812  164.584   9.1612 -14.42126 13.32867 
1 1 1  -12  -10    9 o   32.741   13.585  292.916  1183.78   0.0000   0.0000  292.916  1183.78  ?   ?    32.741   13.585 0.000000 13.58525 
1 1 1  -12  -10   10 o  230.788   8.8477 44038.38  3309.03 44996.12  5531.41 43504.61  4129.44  228.621   15.014  228.030   11.175 0.5903473 18.71592 
1 1 1  -12  -10   11 o  181.590   6.8667 27087.07  2020.68 30022.82  2707.11 23393.38  3036.52  190.359   8.7756  166.479   11.323 23.87973 14.32529 
1 1 1  -12  -10   12 o  116.046   9.7344 11301.55  1813.70 11037.83  2162.69 11926.67  3329.69  113.717   11.913  114.363   18.606 -0.6464005 22.09298 
1 1 1  -12  -10   13 o   41.208   14.431  1341.49  1189.65  1263.33  1282.46  1823.63  3185.25   41.063   14.915   55.296   22.543 -14.23301 27.03050 
1 1 1  -12  -10   14 o  125.678   19.575 14626.57  3856.96   0.0000   0.0000 14626.57  3856.96  ?   ?   125.678   19.575 0.000000 19.57517 
1 1 1  -12  -10   15 o  100.658   5.6725  8341.05  921.515  8209.88  1112.10  8628.43  1646.13   99.473   6.9425  100.645   10.235 -1.171860 12.36773 
1 1 1  -12  -10   16 o   37.885   8.1590  1238.88  486.113  1000.56  527.802  2571.23  1247.96   33.971   9.3107   53.152   14.213 -19.18133 16.99122 
1 1 1  -12  -10   17 o   46.230   8.3832  1826.40  604.919  1917.19  672.705  1442.74  1382.77   47.198   9.1252   42.913   15.503 4.285225 17.98923 
1 1 1  -12  -10   18 f   65.004   11.117  3662.36  1128.94  3282.94  1721.39  3948.72  1495.46   59.661   16.987   66.296   14.337 -6.634682 22.22897 
1 1 1  -12   -9    1 o  123.745   8.2446 12659.77  1643.84 12659.77  1643.84   0.0000   0.0000  123.745   8.2446  ?   ?  0.000000 8.244570 
1 1 1  -12   -9    2 o  139.914   12.931 16623.73  2898.77 16623.73  2898.77   0.0000   0.0000  139.914   12.931  ?   ?  0.000000 12.93115 
1 1 1  -12   -9    3 o   84.822   6.4385  5921.11  878.401  5727.88  1198.93  6145.04  1290.63   82.786   9.0861   85.676   9.4532 -2.889687 13.11182 
1 1 1  -12   -9    4 o   83.523   7.9147  5786.44  1058.48  5251.86  2160.51  5955.28  1214.18   76.279   17.803   84.459   9.0102 -8.180756 19.95296 
1 1 1  -12   -9    5 o   42.637   12.124  1564.50  877.465  1500.66  1790.82  1584.67  1006.57   46.492   17.492   43.167   13.180 3.324387 21.90144 
1 1 1  -12   -9    6 o  110.833   8.2770 10161.13  1475.89 10696.06  2533.83  9886.44  1815.70  111.537   14.351  108.664   10.440 2.873169 17.74677 
1 1 1  -12   -9    7 o   94.415   8.5863  7395.43  1299.36  6983.79  2352.76  7576.08  1558.61   88.866   16.956   95.099   10.277 -6.233391 19.82751 
1 1 1  -12   -9    8 o   62.698   11.683  3372.69  1143.37  2855.70  2462.98  3514.71  1290.90   59.034   20.760   63.696   12.947 -4.662155 24.46646 
1 1 1  -12   -9    9 o  104.286   10.266  9082.86  1712.47  3670.23  3684.18 10574.59  1934.11   67.690   25.162  112.442   10.745 -44.75169 27.36065 
1 1 1  -12   -9   10 o  148.936   6.9903 18157.22  1687.14 14347.98  2553.32 21109.22  2247.74  130.530   12.213  159.916   8.7063 -29.38602 14.99847 
1 1 1  -12   -9   11 o   96.280   10.979  7811.89  1682.39   0.0000   0.0000  7811.89  1682.39  ?   ?    96.280   10.979 0.000000 10.97916 
1 1 1  -12   -9   12 o   73.789   8.1014  4541.39  952.797  5430.03  1541.14  3991.57  1212.23   79.397   12.382   68.175   11.373 11.22173 16.81245 
1 1 1  -12   -9   13 o  197.609   6.7657 32087.04  2166.57 32796.32  2894.40 31183.18  3267.39  198.726   8.9877  192.667   10.505 6.059097 13.82481 
1 1 1  -12   -9   14 o   60.708   12.728  3236.78  1212.19  3385.83  1326.14  2479.53  2989.07   61.844   13.602   57.564   22.360 4.279205 26.17206 
1 1 1  -12   -9   15 o   70.504   13.113  4369.78  1443.08  4369.78  1443.08   0.0000   0.0000   70.504   13.113  ?   ?  0.000000 13.11322 
1 1 1  -12   -9   16 o   35.683   11.593  1067.67  767.417  958.519  1189.20  1145.56  1004.59   37.371   14.208   37.842   13.261 -0.4710732 19.43545 
1 1 1  -12   -9   17 o   90.945   6.7430  6866.68  986.693  5647.14  1186.94  9594.40  1775.14   81.593   9.1335  105.923   10.479 -24.32960 13.90073 
1 1 1  -12   -9   18 o   24.261   8.9987  388.778  470.686  498.307  498.825 -500.6695  1421.49   26.155   9.3271   30.517   13.725 -4.361324 16.59464 
1 1 1  -12   -8    1 o  278.050   18.857 68741.48  8446.40   0.0000   0.0000 68741.48  8446.40  ?   ?   278.050   18.857 0.000000 18.85680 
1 1 1  -12   -8    2 o  123.066   10.811 12736.46  2134.22 12736.46  2134.22   0.0000   0.0000  123.066   10.811  ?   ?  0.000000 10.81107 
1 1 1  -12   -8    3 o  106.626   9.9881  9528.62  1705.73  9528.62  1705.73   0.0000   0.0000  106.626   9.9881  ?   ?  0.000000 9.988090 
1 1 1  -12   -8    4 o  105.427   13.746  9583.73  2292.55   0.0000   0.0000  9583.73  2292.55  ?   ?   105.427   13.746 0.000000 13.74578 
1 1 1  -12   -8    5 o  135.940   6.7429 15151.29  1485.42 14649.51  2720.29 15364.48  1773.11  131.052   12.980  136.324   8.0620 -5.272232 15.27968 
1 1 1  -12   -8    6 o  252.676   7.7054 52527.68  3155.11 51142.54  4446.42 53932.41  4477.75  247.319   11.094  254.130   10.873 -6.811401 15.53394 
1 1 1  -12   -8    7 f   65.443   6.7647  3546.55  707.050  3203.25  961.990  3949.90  1042.72   61.363   10.020   68.383   9.6798 -7.019886 13.93187 
1 1 1  -12   -8    8 o  133.508   8.6983 14766.15  1871.62 17129.43  3334.28 13678.96  2261.51  141.045   14.809  127.622   11.044 13.42354 18.47339 
1 1 1  -12   -8    9 o  117.756   10.730 11612.38  2025.05   0.0000   0.0000 11612.38  2025.05  ?   ?   117.756   10.730 0.000000 10.72973 
1 1 1  -12   -8   11 f   45.736   7.9380  1764.53  567.002  2184.17  656.447  531.726  1125.15   50.945   8.2321   33.950   13.555 16.99535 15.85879 
1 1 1  -12   -8   12 o   51.850   11.806  2330.67  969.734  1543.70  1526.41  2863.26  1255.71   45.290   16.298   57.164   13.728 -11.87362 21.30943 
1 1 1  -12   -8   13 o  158.690   7.4910 20707.58  1926.39 21394.02  3075.39 20264.34  2471.28  159.077   12.019  155.875   9.8338 3.202148 15.52900 
1 1 1  -12   -8   14 o   80.163   5.5279  5280.37  713.724  5104.67  846.793  5711.38  1326.28   78.550   6.7170   82.080   10.190 -3.530426 12.20487 
1 1 1  -12   -8   15 o  145.144   9.7779 17643.66  2286.46 16907.55  2695.40 19532.62  4317.79  140.972   11.910  146.893   18.552 -5.920807 22.04637 
1 1 1  -12   -8   16 o   55.866   13.838  2793.13  1246.27  2793.13  1246.27   0.0000   0.0000   55.866   13.838  ?   ?  0.000000 13.83787 
1 1 1  -12   -8   17 o   55.142   11.087  2673.29  956.360  2645.88  1449.43  2694.43  1272.72   53.620   15.685   54.352   14.269 -0.7312698 21.20426 
1 1 1  -12   -8   18 o  124.702   7.6249 12947.12  1533.46 13300.58  1987.55 12427.27  2410.38  125.284   9.8695  119.428   12.647 5.855896 16.04209 
1 1 1  -12   -8   19 o  135.129   7.6608 15159.19  1670.66 13649.16  2113.60 17673.61  2727.40  126.936   10.365  143.637   11.822 -16.70053 15.72288 
1 1 1  -12   -7    1 o  201.355   7.5567 33304.80  2465.77 33936.07  4134.81 32956.41  3071.73  200.363   12.801  199.512   9.5007 0.8503265 15.94176 
1 1 1  -12   -7    2 o  115.771   8.0083 11075.95  1493.21   0.0000   0.0000 11075.95  1493.21  ?   ?   115.771   8.0083 0.000000 8.008339 
1 1 1  -12   -7    3 o   36.688   15.071  479.430  1437.36   0.0000   0.0000  479.430  1437.36  ?   ?    36.688   15.071 0.000000 15.07121 
1 1 1  -12   -7    4 o   39.441   11.245  1332.23  753.773  1332.23  753.773   0.0000   0.0000   39.441   11.245  ?   ?  0.000000 11.24489 
1 1 1  -12   -7    5 o  155.559   11.427 20327.38  2860.38 20327.38  2860.38   0.0000   0.0000  155.559   11.427  ?   ?  0.000000 11.42671 
1 1 1  -12   -7    6 o   28.366   10.428  542.795  629.640  517.455  674.464  714.656  1756.46   28.587   10.739   41.013   16.732 -12.42591 19.88177 
1 1 1  -12   -7    7 o   60.788   9.8889  3142.04  940.664  3142.04  940.664   0.0000   0.0000   60.788   9.8889  ?   ?  0.000000 9.888942 
1 1 1  -12   -7    8 o  128.178   6.4808 13492.07  1341.80 14464.14  2545.13 13117.88  1579.07  130.601   12.166  126.018   7.7703 4.583832 14.43530 
1 1 1  -12   -7    9 o   88.303   6.0175  6405.41  855.950  6267.03  913.276  7405.03  2454.61   87.239   6.5069   90.956   17.285 -3.717575 18.46917 
1 1 1  -12   -7   10 o  189.447   8.4067 29571.70  2580.89 26450.46  3555.13 33049.57  3752.74  177.026   12.472  198.417   11.723 -21.39050 17.11703 
1 1 1  -12   -7   11 o   56.830   6.7176  2678.05  606.694  2758.14  725.635  2492.01  1105.90   57.415   8.0176   53.475   12.909 3.940662 15.19595 
1 1 1  -12   -7   12 o   94.882   5.7175  7370.22  875.008  7041.52  1012.44  8340.46  1739.42   92.535   6.7992   99.666   10.950 -7.130615 12.88935 
1 1 1  -12   -7   13 o  132.448   5.8589 14323.77  1257.52 14192.75  1593.60 14540.00  2047.24  131.309   7.5204  132.260   9.6176 -0.9518433 12.20876 
1 1 1  -12   -7   14 o   53.239   10.090  2432.46  838.687  2129.50  1264.55  2670.39  1120.62   49.354   14.707   55.155   12.787 -5.801277 19.48854 
1 1 1  -12   -7   15 o   68.379   5.6604  3852.61  621.584  3352.40  713.877  5420.65  1263.93   63.447   7.0630   79.977   9.9686 -16.53046 12.21714 
1 1 1  -12   -7   16 o  159.450   10.254 21361.60  2635.52 22238.09  3230.54 19617.38  4557.25  161.359   12.451  146.035   19.765 15.32312 23.35962 
1 1 1  -12   -7   17 o   79.556   8.8297  5336.05  1119.15  5481.12  1583.04  5191.09  1582.38   79.041   12.796   76.696   13.208 2.345718 18.39031 
1 1 1  -12   -7   18 o  129.668   7.6766 14030.51  1605.89 15798.72  2494.61 12779.21  2098.54  135.264   11.489  122.065   10.717 13.19917 15.71197 
1 1 1  -12   -7   19 o   36.451   9.8452  1154.45  595.240  1210.91  641.212  802.562  1600.88   37.308   10.278   39.557   16.036 -2.249187 19.04656 
1 1 1  -12   -7   20 o   31.962   13.150  383.114  1096.35  649.555  1452.97   30.855  1670.66   37.321   15.221   35.721   15.517 1.600056 21.73650 
1 1 1  -12   -6    1 f  227.293   8.3899 42500.75  3090.31 40313.27  3724.85 47331.42  5535.30  220.464   10.426  235.936   14.548 -15.47148 17.89850 
1 1 1  -12   -6    2 o   54.101   9.0477  2474.99  765.224  2520.77  896.893  2352.48  1467.09   54.250   10.582   52.180   15.908 2.069820 19.10595 
1 1 1  -12   -6    3 o  155.453   12.733 20383.29  3179.38   0.0000   0.0000 20383.29  3179.38  ?   ?   155.453   12.733 0.000000 12.73251 
1 1 1  -12   -6    4 o  131.390   7.4971 14203.15  1589.68   0.0000   0.0000 14203.15  1589.68  ?   ?   131.390   7.4971 0.000000 7.497114 
1 1 1  -12   -6    5 o   74.117   7.7588  4557.45  918.077  4557.45  918.077   0.0000   0.0000   74.117   7.7588  ?   ?  0.000000 7.758761 
1 1 1  -12   -6    6 o  111.101   9.5681 10281.25  1705.84 10281.25  1705.84   0.0000   0.0000  111.101   9.5681  ?   ?  0.000000 9.568064 
1 1 1  -12   -6    7 o   68.897   14.962  4189.55  1622.67   0.0000   0.0000  4189.55  1622.67  ?   ?    68.897   14.962 0.000000 14.96219 
1 1 1  -12   -6    8 f  181.912   12.537 27981.57  3673.25 27981.57  3673.25   0.0000   0.0000  181.912   12.537  ?   ?  0.000000 12.53695 
1 1 1  -12   -6    9 o   24.206   6.6242  495.467  267.400  507.775  310.279  459.937  527.164   24.663   7.2694   26.071   9.5486 -1.407385 12.00082 
1 1 1  -12   -6   10 o   63.728   5.3474  3338.17  547.139  3405.91  628.255  3125.48  1113.24   64.239   6.1086   60.054   11.860 4.185143 13.34071 
1 1 1  -12   -6   11 f  148.350   7.8184 18147.78  1872.95 19517.29  2567.69 16590.55  2738.02  152.845   10.429  140.089   12.182 12.75575 16.03633 
1 1 1  -12   -6   12 o   87.660   6.2902  6311.67  887.615  5798.18  1140.89  7099.10  1412.81   83.512   8.5508   92.211   9.5952 -8.698868 12.85236 
1 1 1  -12   -6   13 f  159.121   6.0042 20672.29  1548.23 20296.30  2034.45 21189.66  2386.51  157.004   8.0229  160.019   9.2425 -3.014862 12.23892 
1 1 1  -12   -6   14 o   52.345   7.4604  2292.86  614.934  2940.89  706.959  278.457  1246.44   59.395   7.5129   33.334   13.895 26.06120 15.79572 
1 1 1  -12   -6   15 o   67.341   12.089  3935.35  1270.76  3580.63  1385.90  5808.17  3184.41   63.585   13.843   77.386   23.402 -13.80151 27.18960 
1 1 1  -12   -6   16 o   71.611   23.360  4960.86  3114.73   0.0000   0.0000  4960.86  3114.73  ?   ?    71.611   23.360 0.000000 23.35970 
1 1 1  -12   -6   17 o  225.766   11.670 43316.21  4255.04 44502.46  5578.36 41665.71  6580.00  225.039   15.389  213.130   19.259 11.90918 24.65238 
1 1 1  -12   -6   18 o   40.655   12.389  1448.59  889.976  1650.84  1210.89  1210.98  1312.47   43.684   14.580   40.205   15.004 3.478996 20.92138 
1 1 1  -12   -6   19 o   33.164   10.288  934.788  610.500  934.788  610.500   0.0000   0.0000   33.164   10.288  ?   ?  0.000000 10.28803 
1 1 1  -12   -6   20 o   90.626   7.2461  6829.97  1055.27  5665.16  1228.16 10115.60  2062.70   81.735   9.4464  108.239   11.960 -26.50326 15.24023 
1 1 1  -12   -5    1 o  104.754   11.701  9241.68  1952.36  9241.68  1952.36   0.0000   0.0000  104.754   11.701  ?   ?  0.000000 11.70089 
1 1 1  -12   -5    2 o  111.802   4.9743 10179.01  901.239 10343.70  1280.99 10017.59  1268.19  112.200   7.0816  110.400   7.1266 1.799812 10.04682 
1 1 1  -12   -5    3 o  211.005   8.1300 36560.83  2779.97 36783.74  3373.23 36088.93  4908.10  210.986   9.8659  206.040   14.798 4.945831 17.78545 
1 1 1  -12   -5    4 o   97.079   13.360  8045.14  2046.12   0.0000   0.0000  8045.14  2046.12  ?   ?    97.079   13.360 0.000000 13.36011 
1 1 1  -12   -5    5 o  161.464   8.3081 21480.68  2166.51   0.0000   0.0000 21480.68  2166.51  ?   ?   161.464   8.3081 0.000000 8.308116 
1 1 1  -12   -5    6 o  146.119   8.0273 17587.41  1893.51 17384.27  2869.80 17744.02  2519.84  143.641   12.452  145.840   10.738 -2.199020 16.44216 
1 1 1  -12   -5    7 o   90.261   6.2475  6689.23  908.203  6689.23  908.203   0.0000   0.0000   90.261   6.2475  ?   ?  0.000000 6.247509 
1 1 1  -12   -5    8 o  137.806   7.9752 15666.07  1773.38 14835.41  2277.87 16944.23  2825.60  133.165   10.645  141.581   12.442 -8.415375 16.37384 
1 1 1  -12   -5    9 o  122.070   7.9458 12312.52  1563.26 13698.49  2030.50 10295.41  2449.58  128.135   9.8542  109.259   14.169 18.87614 17.25838 
1 1 1  -12   -5   10 o   35.359   5.4072  1043.84  299.988  736.474  343.198  2039.13  617.573   29.371   7.2536   49.142   8.0325 -19.77125 10.82291 
1 1 1  -12   -5   11 o  163.122   6.1157 21774.33  1616.64 23848.84  2201.64 19347.07  2381.49  170.127   7.9858  152.347   9.6967 17.77968 12.56179 
1 1 1  -12   -5   12 o  124.162   7.2375 12691.15  1449.93 13837.02  1959.12 11303.40  2156.00  128.970   9.4394  115.692   11.659 13.27796 15.00090 
1 1 1  -12   -5   13 o  144.492   7.4583 17165.55  1740.43 16324.33  2359.97 18168.61  2576.99  139.908   10.485  147.491   10.858 -7.582550 15.09438 
1 1 1  -12   -5   14 o   97.560   5.1074  7777.27  804.664  6377.71  959.461 11095.69  1477.39   88.021   6.7786  115.965   7.9089 -27.94344 10.41629 
1 1 1  -12   -5   15 o   73.794   5.7709  4478.43  684.618  4778.05  830.388  3842.54  1209.73   76.023   6.8126   66.801   11.596 9.221733 13.44869 
1 1 1  -12   -5   16 o  126.694   19.543 14850.57  3883.32   0.0000   0.0000 14850.57  3883.32  ?   ?   126.694   19.543 0.000000 19.54297 
1 1 1  -12   -5   17 o  112.113   22.239 12090.86  3897.72   0.0000   0.0000 12090.86  3897.72  ?   ?   112.113   22.239 0.000000 22.23868 
1 1 1  -12   -5   18 o   54.972   7.4974  2546.64  650.478  2324.86  744.557  3261.65  1336.88   51.997   9.1714   60.044   13.998 -8.047379 16.73458 
1 1 1  -12   -5   19 o   48.249   8.2931  1996.67  625.052  1808.66  704.619  2690.97  1354.04   45.417   9.8567   53.925   14.966 -8.507675 17.92044 
1 1 1  -12   -5   20 o   94.223   9.2316  7499.46  1391.48  7499.46  1391.48   0.0000   0.0000   94.223   9.2316  ?   ?  0.000000 9.231593 
1 1 1  -12   -4    1 o   20.443   8.5064   80.106  465.996   21.885  1091.85   93.074  515.284   29.840   12.748   21.528   8.9504 8.311407 15.57598 
1 1 1  -12   -4    2 o  158.463   8.2062 20670.08  2100.08 20258.68  3107.75 21015.82  2849.02  155.305   12.453  158.749   11.145 -3.444580 16.71207 
1 1 1  -12   -4    3 o  114.475   7.1112 10764.75  1312.68 11197.38  2047.61 10462.87  1710.39  115.671   11.058  112.256   9.4911 3.414589 14.57291 
1 1 1  -12   -4    4 o  180.179   8.9538 26726.65  2614.37 22714.54  3777.51 30415.12  3621.95  163.520   14.402  190.785   11.772 -27.26558 18.60166 
1 1 1  -12   -4    5 o  129.033   10.101 13847.41  2095.28   0.0000   0.0000 13847.41  2095.28  ?   ?   129.033   10.101 0.000000 10.10105 
1 1 1  -12   -4    7 o  109.175   5.5217  9744.30  973.725  9085.84  1482.23 10244.21  1291.50  104.684   8.8195  111.612   7.1786 -6.928177 11.37168 
1 1 1  -12   -4    8 o   72.405   5.4971  4300.42  640.187  4300.42  640.187   0.0000   0.0000   72.405   5.4971  ?   ?  0.000000 5.497125 
1 1 1  -12   -4    9 o   43.745   10.580  1653.42  741.832  1653.42  741.832   0.0000   0.0000   43.745   10.580  ?   ?  0.000000 10.58019 
1 1 1  -12   -4   10 o  136.964   8.0982 15505.93  1789.45 16780.20  2379.05 13845.75  2715.51  141.594   10.442  127.242   13.369 14.35170 16.96383 
1 1 1  -12   -4   11 o  100.679   5.5904  8307.94  908.497  8182.66  1382.28  8403.22  1205.42   99.119   8.6935  100.819   7.4304 -1.700729 11.43622 
1 1 1  -12   -4   12 o   82.987   5.0235  5637.66  672.388  6110.28  856.223  4877.29  1086.04   86.191   6.1709   76.290   8.9549 9.901436 10.87523 
1 1 1  -12   -4   13 o  156.434   7.6553 20098.19  1940.66 18762.25  2649.20 21645.31  2850.91  149.713   10.996  160.854   11.003 -11.14055 15.55592 
1 1 1  -12   -4   14 o  122.816   9.6320 12542.89  1901.67 12542.89  1901.67   0.0000   0.0000  122.816   9.6320  ?   ?  0.000000 9.632047 
1 1 1  -12   -4   15 o   24.191   11.372 -1140.3140  1139.78 -725.2107  1204.44 -4697.5981  3525.87   26.971   12.328   38.653   18.664 -11.68176 22.36803 
1 1 1  -12   -4   16 o   51.400   13.484  2346.55  1137.08  2384.71  1216.30  2081.90  3203.06   51.741   14.115   56.278   22.728 -4.536873 26.75447 
1 1 1  -12   -4   17 f   89.855   25.671  8286.45  3924.13   0.0000   0.0000  8286.45  3924.13  ?   ?    89.855   25.671 0.000000 25.67059 
1 1 1  -12   -4   19 o  112.241   5.6454 10390.54  1023.57 11326.57  1329.37  9027.64  1604.11  116.627   7.0671  102.813   9.7442 13.81419 12.03717 
1 1 1  -12   -3    1 o  122.712   5.2635 12266.07  1046.70 11944.93  1432.60 12633.80  1533.00  120.571   7.3674  123.941   7.6703 -3.369316 10.63540 
1 1 1  -12   -3    2 f  356.803   10.290 105256.00  5949.77 103289.20  8400.96 107235.20  8427.59  349.719   14.824  356.567   14.585 -6.848663 20.79570 
1 1 1  -12   -3    3 o  159.965   8.2883 21064.09  2141.19 19203.48  3131.76 22697.24  2934.10  151.023   12.921  165.087   11.031 -14.06450 16.98913 
1 1 1  -12   -3    4 o  130.306   10.093 14112.55  2114.74   0.0000   0.0000 14112.55  2114.74  ?   ?   130.306   10.093 0.000000 10.09344 
1 1 1  -12   -3    5 o  170.401   8.1231 23838.32  2243.11 31753.11  3165.56 15856.33  3178.97  195.763   10.012  136.323   14.618 59.43987 17.71800 
1 1 1  -12   -3    6 o  137.269   7.2422 15472.13  1605.31 15896.25  2278.55 15054.14  2262.03  138.242   10.244  134.436   10.466 3.806396 14.64465 
1 1 1  -12   -3    7 o  144.059   7.7353 17072.21  1799.20   0.0000   0.0000 17072.21  1799.20  ?   ?   144.059   7.7353 0.000000 7.735259 
1 1 1  -12   -3    8 o  214.719   9.8285 38133.34  3419.91   0.0000   0.0000 38133.34  3419.91  ?   ?   214.719   9.8285 0.000000 9.828526 
1 1 1  -12   -3    9 o   62.392   6.0256  3209.23  601.654  3209.23  601.654   0.0000   0.0000   62.392   6.0256  ?   ?  0.000000 6.025596 
1 1 1  -12   -3   10 o   59.473   9.8392  3006.67  915.125  3006.67  915.125   0.0000   0.0000   59.473   9.8392  ?   ?  0.000000 9.839192 
1 1 1  -12   -3   11 o  133.561   7.9041 14746.90  1703.13 15306.34  2269.74 14026.02  2576.50  135.092   10.449  128.329   12.550 6.763809 16.33059 
1 1 1  -12   -3   12 o  104.024   5.5943  8868.49  939.586  8249.90  1406.20  9367.40  1262.88   99.479   8.8141  106.485   7.3636 -7.006210 11.48528 
1 1 1  -12   -3   13 o  127.526   9.6984 13557.24  1989.25 13557.24  1989.25   0.0000   0.0000  127.526   9.6984  ?   ?  0.000000 9.698447 
1 1 1  -12   -3   14 f   22.893   9.0508  243.356  497.116  194.043  544.782  488.741  1215.26   23.120   9.3607   34.525   13.980 -11.40568 16.82442 
1 1 1  -12   -3   15 o  121.980   18.392 13258.71  3522.63   0.0000   0.0000 13258.71  3522.63  ?   ?   121.980   18.392 0.000000 18.39203 
1 1 1  -12   -3   16 o   65.814   5.4315  3565.48  574.116  3777.22  767.378  3296.28  865.250   67.383   7.1361   62.465   8.7908 4.917736 11.32266 
1 1 1  -12   -3   17 o  267.214   11.479 60507.36  4970.84 63990.79  7171.77 57286.68  6895.99  268.117   16.588  253.212   16.903 14.90562 23.68236 
1 1 1  -12   -3   18 o  133.964   12.086 15448.12  2595.54 15448.12  2595.54   0.0000   0.0000  133.964   12.086  ?   ?  0.000000 12.08608 
1 1 1  -12   -3   19 o   83.540   5.4829  5762.05  738.147  5728.73  982.402  5805.25  1118.61   82.668   7.4120   82.813   8.4538 -0.1458282 11.24300 
1 1 1  -12   -3   20 o   42.669   14.950  1514.08  1276.69   0.0000   0.0000  1514.08  1276.69  ?   ?    42.669   14.950 0.000000 14.94966 
1 1 1  -12   -2    1 o  230.089   10.713 43808.65  3994.65 47985.78  5531.81 39256.84  5774.58  238.443   14.384  214.041   16.783 24.40210 22.10304 
1 1 1  -12   -2    2 o  154.863   6.7735 19598.12  1699.86 19637.68  2025.23 19503.79  3127.03  154.530   8.1158  152.362   12.783 2.168411 15.14170 
1 1 1  -12   -2    3 o  124.578   9.9009 12883.33  1982.32 12883.33  1982.32   0.0000   0.0000  124.578   9.9009  ?   ?  0.000000 9.900853 
1 1 1  -12   -2    4 o  200.775   9.5945 33242.34  3121.68   0.0000   0.0000 33242.34  3121.68  ?   ?   200.775   9.5945 0.000000 9.594486 
1 1 1  -12   -2    5 o   97.728   6.3656  7832.96  1002.62 10294.58  1391.10  5171.91  1446.35  111.802   7.7255   78.021   11.809 33.78024 14.11130 
1 1 1  -12   -2    6 o   94.147   5.7512  7256.60  873.244  6002.58  1177.17  8791.09  1302.18   85.003   8.6669  103.231   7.8427 -18.22775 11.68857 
1 1 1  -12   -2    7 o   89.008   4.7878  6468.18  688.052  6358.71  832.585  6703.98  1221.95   88.082   5.8665   89.909   8.4872 -1.826965 10.31739 
1 1 1  -12   -2    8 o  153.163   12.113 19715.64  2981.95   0.0000   0.0000 19715.64  2981.95  ?   ?   153.163   12.113 0.000000 12.11288 
1 1 1  -12   -2    9 o   46.924   8.3969  1864.81  615.071   0.0000   0.0000  1864.81  615.071  ?   ?    46.924   8.3969 0.000000 8.396942 
1 1 1  -12   -2   10 o  108.379   9.6259  9805.11  1673.00   0.0000   0.0000  9805.11  1673.00  ?   ?   108.379   9.6259 0.000000 9.625879 
1 1 1  -12   -2   11 o  241.312   15.671 50466.82  6094.90 50466.82  6094.90   0.0000   0.0000  241.312   15.671  ?   ?  0.000000 15.67076 
1 1 1  -12   -2   12 o   73.559   8.1061  4516.62  950.231  4475.67  1118.68  4622.73  1800.65   72.760   9.7314   71.771   15.900 0.9891205 18.64197 
1 1 1  -12   -2   13 o   94.245   6.3744  7305.75  967.821  9060.94  1411.85  5749.82  1329.29  104.463   8.4113   82.562   10.149 21.90118 13.18156 
1 1 1  -12   -2   14 o   48.974   7.7739  2016.98  596.349  2301.54  691.674  1192.72  1177.17   52.232   8.4611   40.023   14.322 12.20828 16.63484 
1 1 1  -12   -2   15 o   82.112   5.1408  5519.18  680.615  5333.96  1092.21  5636.76  870.240   79.998   8.5578   82.728   6.5447 -2.730194 10.77355 
1 1 1  -12   -2   16 o   75.097   5.9141  4646.96  713.908  4466.53  828.378  5167.83  1407.48   73.357   7.0554   77.527   11.556 -4.170563 13.53954 
1 1 1  -12   -2   17 o  131.538   5.5987 14176.99  1193.42 18020.73  2308.09 12774.37  1394.27  146.347   9.7887  124.306   6.9493 22.04063 12.00467 
1 1 1  -12   -2   18 o  164.632   8.7191 22656.93  2317.90 20419.21  3463.06 24472.97  3119.75  152.488   14.177  169.277   11.440 -16.78943 18.21664 
1 1 1  -12   -2   19 o   86.639   4.8809  6173.76  682.489  6244.38  973.631  6105.54  956.954   86.463   7.0091   85.506   6.9668 0.9570465 9.882492 
1 1 1  -12   -2   20 f   31.415   13.885 -198.7667  1390.31   0.0000   0.0000 -198.7667  1390.31  ?   ?    31.415   13.885 0.000000 13.88479 
1 1 1  -12   -2   21 o  143.250   6.3303 16923.93  1469.51 16757.31  1873.65 17190.23  2368.76  141.486   8.2071  141.972   10.368 -0.4858551 13.22275 
1 1 1  -12   -1    1 o  145.678   7.6780 17424.64  1806.17 16119.79  2394.32 19147.66  2751.35  139.236   10.693  151.607   11.280 -12.37079 15.54254 
1 1 1  -12   -1    2 o   72.320   14.551  4542.62  1646.22   0.0000   0.0000  4542.62  1646.22  ?   ?    72.320   14.551 0.000000 14.55060 
1 1 1  -12   -1    3 o  249.692   10.914 51629.69  4416.22 50824.75  6134.12 52495.84  6363.13  244.610   15.556  248.363   15.893 -3.753799 22.23887 
1 1 1  -12   -1    4 o   59.328   4.5756  2880.12  436.510  2851.33  526.428  2943.49  780.925   58.888   5.5832   59.322   8.3548 -0.4343834 10.04863 
1 1 1  -12   -1    5 o  100.732   4.5635  8255.39  744.942  7921.46  959.470  8762.20  1182.02   98.340   6.0500  103.241   7.1084 -4.900764 9.334446 
1 1 1  -12   -1    6 o   62.294   5.6438  3190.02  563.551  3494.17  758.537  2815.33  841.934   64.914   7.3398   57.747   9.3138 7.167042 11.85830 
1 1 1  -12   -1    7 o   67.000   5.7695  3689.07  620.317  4267.27  840.601  2997.73  919.177   71.809   7.3263   59.476   9.8837 12.33258 12.30288 
1 1 1  -12   -1    8 o  136.601   5.2449 15209.18  1161.05 16322.05  1600.10 13971.70  1687.31  141.187   6.9936  130.171   8.0381 11.01518 10.65463 
1 1 1  -12   -1    9 o  124.282   7.5258 12720.33  1508.58 12614.03  1964.81 12872.98  2354.60  123.029   9.9399  123.562   11.906 -0.5338593 15.51021 
1 1 1  -12   -1   10 o  155.628   12.696 20522.56  3173.94   0.0000   0.0000 20522.56  3173.94  ?   ?   155.628   12.696 0.000000 12.69569 
1 1 1  -12   -1   11 o  152.884   13.180 19954.63  3233.42   0.0000   0.0000 19954.63  3233.42  ?   ?   152.884   13.180 0.000000 13.17978 
1 1 1  -12   -1   12 o   73.885   10.218  4634.23  1190.65  4634.23  1190.65   0.0000   0.0000   73.885   10.218  ?   ?  0.000000 10.21774 
1 1 1  -12   -1   13 o   50.147   7.1658  2105.76  565.764  2105.76  565.764   0.0000   0.0000   50.147   7.1658  ?   ?  0.000000 7.165838 
1 1 1  -12   -1   14 o   92.717   6.7102  7075.45  1001.40  7844.75  1330.96  6071.82  1520.22   97.203   8.5359   84.588   11.379 12.61539 14.22470 
1 1 1  -12   -1   15 o   89.857   4.6139  6593.74  669.587  7281.91  965.736  5956.66  929.199   94.121   6.3691   84.994   6.8033 9.127274 9.319388 
1 1 1  -12   -1   16 o   75.513   4.8904  4674.50  595.224  4331.18  857.506  4993.74  826.877   72.116   7.4446   77.692   6.6311 -5.576584 9.969647 
1 1 1  -12   -1   17 o  140.357   5.9685 16171.37  1357.54 17083.52  1711.88 14625.79  2228.37  143.592   7.3817  131.314   10.561 12.27878 12.88516 
1 1 1  -12   -1   18 o   87.410   7.1243  6353.98  1000.38  5466.15  1725.27  6803.68  1227.86   78.158   14.142   89.985   8.5217 -11.82744 16.51124 
1 1 1  -12   -1   19 o   93.915   5.4508  7280.09  825.994  7310.34  1075.36  7236.56  1289.98   93.498   7.1515   92.334   8.7246 1.164818 11.28106 
1 1 1  -12   -1   20 o   31.538   9.3633  852.988  513.256  818.359  559.235  1037.98  1292.56   31.194   9.8723   38.568   14.777 -7.374739 17.77167 
1 1 1  -12    0    1 o  133.895   8.0648 14745.15  1741.73 17575.75  2308.06 11001.14  2654.46  145.721   9.8314  113.502   14.782 32.21836 17.75320 
1 1 1  -12    0    2 o   91.640   5.7849  6872.07  854.677  7181.84  1365.08  6672.34  1096.10   93.016   9.1758   89.972   7.5886 3.043808 11.90719 
1 1 1  -12    0    3 o  164.887   8.4139 22371.29  2240.75 22589.88  3021.93 22104.31  3339.63  164.654   11.396  162.283   12.803 2.370728 17.13982 
1 1 1  -12    0    4 o  135.902   7.5794 15173.54  1662.59 13781.01  2168.76 17158.40  2589.25  128.678   10.492  143.407   11.231 -14.72946 15.36950 
1 1 1  -12    0    5 o  124.050   5.3359 12538.76  1072.66 14271.07  1439.96 10379.07  1607.81  131.952   6.7568  111.961   8.9360 19.99129 11.20296 
1 1 1  -12    0    6 o   72.765   5.0705  4333.37  594.166  3145.12  792.707  5856.86  897.589   61.366   8.1747   84.389   6.6165 -23.02347 10.51683 
1 1 1  -12    0    7 o   71.807   5.4374  4227.68  628.037  3477.71  825.743  5256.88  967.324   64.591   8.0647   79.717   7.5792 -15.12643 11.06717 
1 1 1  -12    0    8 o  155.142   10.735 20081.46  2682.24 20081.46  2682.24   0.0000   0.0000  155.142   10.735  ?   ?  0.000000 10.73469 
1 1 1  -12    0    9 o  103.031   12.132  9000.67  1986.81   0.0000   0.0000  9000.67  1986.81  ?   ?   103.031   12.132 0.000000 12.13212 
1 1 1  -12    0   10 o  244.239   15.744 51518.96  6198.39 51518.96  6198.39   0.0000   0.0000  244.239   15.744  ?   ?  0.000000 15.74444 
1 1 1  -12    0   11 o  114.865   9.1195 11000.65  1683.56   0.0000   0.0000 11000.65  1683.56  ?   ?   114.865   9.1195 0.000000 9.119527 
1 1 1  -12    0   12 o  114.426   9.0872 10930.64  1671.17   0.0000   0.0000 10930.64  1671.17  ?   ?   114.426   9.0872 0.000000 9.087240 
1 1 1  -12    0   13 o  118.363   5.7221 11453.58  1097.56 12234.72  1334.42  9820.06  1929.71  121.933   6.7801  107.725   11.219 14.20799 13.10824 
1 1 1  -12    0   14 o   74.871   8.5509  4678.92  1018.88  4678.92  1018.88   0.0000   0.0000   74.871   8.5509  ?   ?  0.000000 8.550937 
1 1 1  -12    0   15 o  182.884   8.4536 27597.63  2505.38 27975.25  3550.29 27223.04  3536.04  182.065   12.102  179.516   12.228 2.549255 17.20417 
1 1 1  -12    0   16 o   26.313   7.1731  589.140  314.263  694.830  450.372  488.845  438.726   28.837   8.8184   25.382   8.7709 3.455368 12.43757 
1 1 1  -12    0   17 o   91.698   4.7063  6887.43  696.993  7126.16  1004.82  6666.05  967.624   92.763   6.7301   89.710   6.7044 3.052589 9.499646 
1 1 1  -12    0   18 o   48.599   7.8013  2007.35  593.609  1651.54  1317.83  2097.93  664.882   44.166   15.205   49.475   8.6052 -5.309643 17.47087 
1 1 1  -12    0   19 o   82.972   5.0885  5676.71  680.889  4959.47  952.066  6427.61  974.158   76.636   7.7738   87.686   6.9116 -11.05049 10.40199 
1 1 1  -12    0   20 o   88.044   7.5857  6493.51  1071.76  6271.30  1254.22  7094.93  2063.38   85.881   9.1530   88.207   14.970 -2.325630 17.54667 
1 1 1  -12    1    1 o  191.680   6.9731 30028.06  2166.02 30198.27  2647.28 29683.33  3767.45  191.818   8.5164  188.460   12.405 3.358688 15.04727 
1 1 1  -12    1    2 o   63.599   4.9024  3310.89  501.355  3911.07  630.227  2276.37  827.412   69.045   5.6831   51.650   10.247 17.39453 11.71755 
1 1 1  -12    1    3 o  276.987   9.5834 63225.84  4301.63 61507.43  7383.73 64108.72  5292.55  267.880   17.098  277.738   11.759 -9.858002 20.75150 
1 1 1  -12    1    4 o  118.254   7.3296 11490.34  1397.67 11336.24  1797.55 11725.95  2222.63  116.886   9.5739  118.199   11.760 -1.313339 15.16425 
1 1 1  -12    1    5 o  230.783   8.5093 43782.40  3182.37 45217.86  3840.61 40637.63  5684.60  233.835   10.135  217.761   16.225 16.07381 19.13066 
1 1 1  -12    1    6 o   97.510   4.5959  7738.20  726.239  7581.87  936.071  7974.58  1151.06   96.182   6.0362   98.405   7.2696 -2.222481 9.448966 
1 1 1  -12    1    7 o  179.443   11.859 26986.78  3429.17 26986.78  3429.17   0.0000   0.0000  179.443   11.859  ?   ?  0.000000 11.85937 
1 1 1  -12    1    8 o  130.831   9.7055 14233.67  2043.03 14233.67  2043.03   0.0000   0.0000  130.831   9.7055  ?   ?  0.000000 9.705467 
1 1 1  -12    1    9 o  130.023   6.7366 13881.52  1414.58 13528.47  1998.89 14235.71  2002.15  127.438   9.7531  130.831   9.5084 -3.393372 13.62103 
1 1 1  -12    1   10 o   45.887   5.3190  1741.22  388.197  1664.56  550.715  1816.93  547.288   44.317   7.9609   46.445   7.5292 -2.128086 10.95740 
1 1 1  -12    1   11 o  216.134   8.0523 38556.01  2820.33 37858.13  4923.08 38896.94  3440.95  209.421   14.598  216.124   9.8247 -6.702499 17.59594 
1 1 1  -12    1   12 o  113.027   6.6861 10525.30  1219.21 10202.85  1807.10 10794.70  1651.80  110.061   10.250  113.704   9.0391 -3.643173 13.66616 
1 1 1  -12    1   13 o   45.073   6.6937  1700.95  474.069   0.0000   0.0000  1700.95  474.069  ?   ?    45.073   6.6937 0.000000 6.693677 
1 1 1  -12    1   14 o   88.583   7.0018  6473.33  996.917  6921.35  1259.53  5721.94  1631.15   91.208   8.6239   81.560   12.760 9.648590 15.40056 
1 1 1  -12    1   15 o   20.951   8.9409   3.7900  536.111   3.7900  536.111   0.0000   0.0000   20.951   8.9409  ?   ?  0.000000 8.940938 
1 1 1  -12    1   16 o   51.060   7.7772  2204.09  623.193  2204.09  623.193   0.0000   0.0000   51.060   7.7772  ?   ?  0.000000 7.777232 
1 1 1  -12    1   17 o   34.265   8.3746  1014.56  461.094  1101.84  1251.09  1000.84  496.010   39.127   14.640   34.015   8.8969 5.112400 17.13111 
1 1 1  -12    1   18 o   77.780   7.3493  5062.27  915.366  4843.40  1747.52  5145.03  1074.58   72.475   15.356   77.952   8.6525 -5.477356 17.62636 
1 1 1  -12    1   19 o  170.232   6.0097 23956.07  1657.86 22653.25  2345.37 25257.13  2343.78  163.414   8.8900  173.201   8.3505 -9.787003 12.19683 
1 1 1  -12    1   20 o   23.297   9.4222  223.439  551.321  289.585  581.979 -355.2136  1721.33   24.492   9.7581   33.989   15.209 -9.496355 18.07020 
1 1 1  -12    2    1 o   83.506   4.7325  5691.19  637.780  6196.69  821.556  4924.49  1011.78   86.986   5.8624   77.064   8.2290 9.922043 10.10366 
1 1 1  -12    2    2 f  153.482   5.6189 19199.08  1397.53 20391.99  1909.82 17823.97  2050.49  157.826   7.4672  147.056   8.6423 10.77028 11.42143 
1 1 1  -12    2    3 o   68.984   4.3994  3885.74  489.247  3589.19  604.372  4449.53  833.323   66.110   5.6969   73.420   7.0922 -7.310059 9.096944 
1 1 1  -12    2    4 o  171.662   8.8581 24309.50  2455.77 27317.28  3359.20 20856.62  3599.18  180.912   11.518  156.705   14.332 24.20657 18.38655 
1 1 1  -12    2    5 o  161.501   8.6873 21522.27  2265.27 23524.30  3043.77 19036.62  3391.52  167.860   11.255  149.629   14.155 18.23112 18.08407 
1 1 1  -12    2    6 o  269.199   12.855 60800.42  5608.07 70651.42  7786.27 50181.27  8084.14  286.280   16.858  236.934   21.282 49.34618 27.14957 
1 1 1  -12    2    7 o  208.969   9.5250 36092.38  3225.54 38964.60  4524.85 33124.91  4599.27  214.930   13.053  197.207   14.493 17.72292 19.50479 
1 1 1  -12    2    8 o  156.390   7.4929 20073.89  1898.95 19022.02  2624.39 21229.81  2751.14  150.846   10.807  159.442   10.710 -8.595428 15.21520 
1 1 1  -12    2    9 o   54.691   4.1629  2447.98  366.185  2460.97  502.223  2433.23  535.064   54.590   5.7643   54.198   6.2038 0.3920326 8.468420 
1 1 1  -12    2   10 f   80.985   4.7422  5364.79  619.643  5192.75  1029.61  5462.48  775.882   78.940   8.1667   81.510   5.9142 -2.570396 10.08328 
1 1 1  -12    2   11 o  171.580   6.8001 24187.01  1890.77 24405.46  3327.97 24082.89  2297.60  169.404   12.204  170.632   8.3092 -1.228195 14.76456 
1 1 1  -12    2   12 o  109.389   6.7195  9863.15  1185.39  8862.96  1754.00 10704.04  1608.26  102.319   10.738  113.292   8.8297 -10.97327 13.90242 
1 1 1  -12    2   13 o  105.350   5.4972  9088.72  935.240 10034.89  1140.92  7150.63  1632.89  110.511   6.3981   91.819   11.207 18.69173 12.90439 
1 1 1  -12    2   14 o  140.041   11.830 16556.31  2659.50   0.0000   0.0000 16556.31  2659.50  ?   ?   140.041   11.830 0.000000 11.82964 
1 1 1  -12    2   15 o  121.825   6.8949 12235.79  1355.62   0.0000   0.0000 12235.79  1355.62  ?   ?   121.825   6.8949 0.000000 6.894932 
1 1 1  -12    2   16 o  121.706   6.2927 12218.55  1236.86 12172.63  1465.90 12332.04  2304.41  121.024   7.5115  119.515   12.063 1.508713 14.21074 
1 1 1  -12    2   17 o   41.384   15.008  1338.73  1297.76  1338.73  1297.76   0.0000   0.0000   41.384   15.008  ?   ?  0.000000 15.00833 
1 1 1  -12    2   18 o   58.067   8.2784  2877.36  756.930  1949.72  1594.45  3147.24  860.018   47.129   16.689   60.493   9.0510 -13.36491 18.98571 
1 1 1  -12    2   19 o   53.031   8.2862  2415.34  688.806  3245.48  1681.81  2248.02  755.036   57.842   16.889   50.679   9.5438 7.163387 19.39902 
1 1 1  -12    2   20 o   88.610   7.3007  6568.25  1039.01  5794.29  1275.94  8091.60  1790.07   82.171   9.7737   96.185   11.727 -14.01415 15.26601 
1 1 1  -12    3    1 o   93.744   6.3591  7207.35  960.332  9429.97  1323.52  4736.10  1395.58  107.017   7.6828   74.596   11.948 32.42094 14.20494 
1 1 1  -12    3    2 o   50.393   4.6889  2084.06  378.517  2192.56  461.791  1861.89  660.783   51.562   5.6175   46.806   9.0390 4.756554 10.64235 
1 1 1  -12    3    3 o  130.749   5.8331 13945.75  1235.93 13850.70  1430.46 14225.67  2454.80  129.970   6.8154  130.233   11.758 -0.2630768 13.59077 
1 1 1  -12    3    4 o  211.239   9.6297 36848.25  3296.41 35826.89  4522.13 38006.34  4815.32  205.964   13.626  211.854   14.107 -5.890564 19.61262 
1 1 1  -12    3    5 o   83.837   7.9837  5822.82  1071.56  5396.31  1255.63  6966.12  2055.77   80.211   9.8680   89.678   14.652 -9.467094 17.66523 
1 1 1  -12    3    6 o   95.670   5.8901  7500.46  908.736  7067.23  1276.46  7945.69  1294.01   92.252   8.6390   97.968   8.2269 -5.715996 11.92953 
1 1 1  -12    3    7 o  115.023   4.5917 10771.84  855.879 10900.07  1214.20 10645.21  1206.63  115.244   6.5283  113.876   6.5665 1.368347 9.259464 
1 1 1  -12    3    8 o   65.306   6.0327  3515.02  631.229  3399.36  805.321  3699.27  1016.50   63.813   7.9607   66.146   9.7777 -2.332737 12.60857 
1 1 1  -12    3    9 o   82.991   4.0462  5604.94  544.175  5434.68  762.149  5782.02  777.232   81.331   5.8212   83.916   5.7501 -2.584816 8.182311 
1 1 1  -12    3   10 o   44.588   4.5177  1636.83  321.924  1531.03  449.810  1747.93  460.932   42.690   6.7244   45.747   6.3921 -3.056850 9.277747 
1 1 1  -12    3   11 o   99.486   4.9563  8081.10  799.061  9559.18  1480.30  7473.33  949.235  107.064   8.6046   95.278   6.1813 11.78634 10.59470 
1 1 1  -12    3   12 f   29.205   7.4173  729.038  351.710   62.151  721.056  937.239  402.888   24.657   10.440   33.082   7.6653 -8.424648 12.95194 
1 1 1  -12    3   13 o  106.002   5.4106  9196.87  926.337 10368.00  1594.17  8599.85  1138.22  111.651   8.8843  102.166   6.9156 9.485291 11.25860 
1 1 1  -12    3   14 o  124.753   7.0525 12818.80  1419.94  9647.94  1752.82 18871.98  2421.81  107.175   10.216  150.292   10.001 -43.11709 14.29617 
1 1 1  -12    3   15 o  102.125   5.6458  8569.64  930.724  8467.67  1649.67  8617.25  1127.27   99.910   10.339  102.075   6.8545 -2.165085 12.40446 
1 1 1  -12    3   16 o   93.990   7.4260  7360.97  1121.86   0.0000   0.0000  7360.97  1121.86  ?   ?    93.990   7.4260 0.000000 7.425974 
1 1 1  -12    3   17 o   95.290   9.0539  7680.63  1381.31   0.0000   0.0000  7680.63  1381.31  ?   ?    95.290   9.0539 0.000000 9.053942 
1 1 1  -12    3   18 o   37.391   14.726  931.450  1311.17  931.450  1311.17   0.0000   0.0000   37.391   14.726  ?   ?  0.000000 14.72556 
1 1 1  -12    3   19 o   35.244   10.229  1087.16  618.614  1087.16  618.614   0.0000   0.0000   35.244   10.229  ?   ?  0.000000 10.22932 
1 1 1  -12    3   20 f   65.084   9.5928  3660.65  981.424  3660.65  981.424   0.0000   0.0000   65.084   9.5928  ?   ?  0.000000 9.592820 
1 1 1  -12    4    1 o  132.950   10.091 14690.89  2157.97   0.0000   0.0000 14690.89  2157.97  ?   ?   132.950   10.091 0.000000 10.09146 
1 1 1  -12    4    2 o  140.408   6.0928 16094.66  1386.33 15765.14  2308.06 16280.64  1733.96  137.604   10.428  140.718   7.6324 -3.113708 12.92266 
1 1 1  -12    4    3 o  179.439   5.6648 26264.43  1647.26 24346.17  2252.61 28469.21  2414.99  172.171   8.0737  186.202   8.0034 -14.03044 11.36833 
1 1 1  -12    4    4 o   36.206   6.4329  1102.94  363.607  599.567  428.944  2388.12  685.394   27.213   8.6497   53.314   8.1955 -26.10116 11.91571 
1 1 1  -12    4    5 o   46.320   10.683  1850.76  785.555  1850.76  785.555   0.0000   0.0000   46.320   10.683  ?   ?  0.000000 10.68323 
1 1 1  -12    4    6 o  146.862   5.9053 17615.98  1405.43 18139.17  1735.16 16618.04  2396.41  148.740   7.1987  141.052   10.561 7.687973 12.78078 
1 1 1  -12    4    7 o   83.826   4.3756  5735.09  592.328  5377.69  840.541  6087.66  834.845   80.810   6.4729   86.099   6.0214 -5.288994 8.840538 
1 1 1  -12    4    8 o  135.249   6.9971 15049.45  1528.33 14349.66  2100.15 15837.27  2228.31  131.041   9.9645  137.661   10.058 -6.620422 14.15841 
1 1 1  -12    4    9 o   31.986   5.6791  861.043  283.592  617.601  415.651  1073.07  387.904   27.362   8.4891   35.549   6.9827 -8.186590 10.99195 
1 1 1  -12    4   10 o   86.816   6.3508  6215.92  887.276  6215.92  887.276   0.0000   0.0000   86.816   6.3508  ?   ?  0.000000 6.350813 
1 1 1  -12    4   11 o  146.419   7.6722 17734.55  1814.09 16063.96  2624.37 19263.24  2510.44  137.357   11.908  151.396   10.294 -14.03867 15.74029 
1 1 1  -12    4   12 o  135.238   7.5405 15094.73  1645.97 11829.35  2383.88 18069.74  2275.42  117.660   12.704  147.201   9.5912 -29.54027 15.91812 
1 1 1  -12    4   13 o  116.150   6.1562 11069.99  1154.60 11613.22  1360.51  9671.61  2182.84  118.730   7.1037  106.263   12.943 12.46748 14.76469 
1 1 1  -12    4   15 o   66.341   4.7857  3616.93  511.039  3686.68  732.151  3550.67  713.642   66.487   6.8956   65.249   6.8515 1.238129 9.720680 
1 1 1  -12    4   16 o   36.535   7.8925  1149.82  453.631  1242.48  1242.64  1135.58  487.259   40.156   14.667   36.209   8.4570 3.946564 16.93075 
1 1 1  -12    4   17 o   33.419   9.5326  972.051  541.559   0.0000   0.0000  972.051  541.559  ?   ?    33.419   9.5326 0.000000 9.532634 
1 1 1  -12    4   18 o   19.314   8.1975   38.908  446.272   0.0000   0.0000   38.908  446.272  ?   ?    19.314   8.1975 0.000000 8.197474 
1 1 1  -12    4   19 o   29.478   10.057  697.142  576.211  808.445  654.447  313.325  1215.30   31.526   10.718   32.360   13.620 -0.8334160 17.33104 
1 1 1  -12    5    1 o   64.180   5.8385  3388.44  600.599  3900.21  800.546  2729.50  908.388   68.622   7.3116   56.593   10.284 12.02818 12.61796 
1 1 1  -12    5    2 o   58.949   5.4916  2857.84  518.573  2234.27  667.240  3809.05  824.093   51.520   8.2719   67.730   7.6419 -16.21043 11.26152 
1 1 1  -12    5    3 o   47.069   5.9150  1836.60  441.217  1531.04  548.576  2396.39  742.502   42.452   8.2715   53.239   8.9218 -10.78753 12.16615 
1 1 1  -12    5    4 o  226.301   7.0110 41951.97  2571.11 41991.07  3638.38 41912.98  3633.83  225.157   9.9716  224.949   9.9684 0.2078400 14.09970 
1 1 1  -12    5    5 o  127.241   7.0804 13310.43  1454.19 11219.64  2102.37 15228.34  2013.57  115.443   11.386  135.467   9.2273 -20.02377 14.65568 
1 1 1  -12    5    6 o   76.606   5.9968  4825.06  738.505  4825.06  738.505   0.0000   0.0000   76.606   5.9968  ?   ?  0.000000 5.996775 
1 1 1  -12    5    7 o   67.862   4.4615  3766.84  487.902  3652.75  707.907  3870.07  673.383   66.435   6.6653   68.508   6.1302 -2.073288 9.055716 
1 1 1  -12    5    8 o  251.495   16.009 55172.81  6490.55 55172.81  6490.55   0.0000   0.0000  251.495   16.009  ?   ?  0.000000 16.00891 
1 1 1  -12    5    9 o  204.932   7.6750 34656.20  2548.86 36198.22  3117.24 31545.52  4427.44  208.606   9.2212  190.755   14.429 17.85023 17.12407 
1 1 1  -12    5   10 o   35.111   5.7313  1034.68  314.851  984.130  442.428  1086.56  448.161   33.833   8.1633   35.583   7.9700 -1.750294 11.40881 
1 1 1  -12    5   11 o   58.186   12.676  2970.85  1161.45  2970.85  1161.45   0.0000   0.0000   58.186   12.676  ?   ?  0.000000 12.67619 
1 1 1  -12    5   12 o  196.247   9.4441 31945.75  3003.46 26031.12  4300.14 37579.55  4196.81  173.247   15.480  210.816   12.338 -37.56880 19.79527 
1 1 1  -12    5   13 o   28.229   9.2544  638.467  488.632  829.431  924.326  564.404  575.641   34.378   12.636   27.987   10.015 6.391031 16.12368 
1 1 1  -12    5   14 o  106.508   6.9696  9396.41  1196.31  9156.75  1542.18  9758.54  1895.67  104.290   9.2201  106.804   11.116 -2.514107 14.44178 
1 1 1  -12    5   15 o  162.243   5.6637 21619.35  1489.09 21000.03  2104.43 22240.39  2107.36  158.533   8.2196  163.491   7.9541 -4.957489 11.43805 
1 1 1  -12    5   16 o   50.645   5.8761  2138.14  473.294  2430.87  640.256  1785.45  702.783   53.580   7.5858   45.130   9.8831 8.450039 12.45872 
1 1 1  -12    5   17 o   77.510   7.0056  5049.76  870.437  4691.97  1503.41  5230.17  1067.57   71.405   13.487   78.217   8.5623 -6.812004 15.97521 
1 1 1  -12    5   18 o   59.446   8.7631  3039.89  818.858   0.0000   0.0000  3039.89  818.858  ?   ?    59.446   8.7631 0.000000 8.763050 
1 1 1  -12    5   19 o  101.817   12.934  9267.34  2085.94   0.0000   0.0000  9267.34  2085.94  ?   ?   101.817   12.934 0.000000 12.93403 
1 1 1  -12    6    1 o  190.895   8.7694 30019.83  2712.83 32118.34  3813.48 27869.83  3859.98  195.680   12.085  181.630   13.205 14.04997 17.89997 
1 1 1  -12    6    2 o  151.149   6.9827 18711.85  1710.36 15794.82  2374.14 21859.25  2466.11  137.481   10.742  162.403   9.4108 -24.92180 14.28099 
1 1 1  -12    6    3 o  154.006   5.1128 19332.57  1276.02 18953.31  1806.51 19710.20  1802.62  152.012   7.3334  155.058   7.1739 -3.046051 10.25882 
1 1 1  -12    6    4 o   67.849   4.1644  3759.23  455.661  3444.08  641.702  4079.73  647.137   64.614   6.2048   70.460   5.7169 -5.846039 8.436922 
1 1 1  -12    6    5 o  141.729   7.3552 16538.71  1683.50 16017.63  2453.34 17002.43  2314.40  138.102   11.055  142.729   10.071 -4.627350 14.95440 
1 1 1  -12    6    6 f  103.897   5.2505  8833.42  881.160  8325.61  1096.20  9760.67  1481.29  100.530   6.7683  108.393   8.5012 -7.863129 10.86643 
1 1 1  -12    6    7 o   84.529   4.5011  5839.73  614.341  5610.70  878.028  6059.40  859.876   82.433   6.6289   85.776   6.2285 -3.343475 9.095950 
1 1 1  -12    6    8 o   37.944   8.5295  1238.70  511.711  1238.70  511.711   0.0000   0.0000   37.944   8.5295  ?   ?  0.000000 8.529452 
1 1 1  -12    6    9 o  104.862   7.0430  9090.34  1189.88  9626.71  1747.23  8626.44  1624.92  106.783   10.222  101.104   10.051 5.678787 14.33540 
1 1 1  -12    6   10 o  143.936   6.3687 16987.94  1485.51 13725.11  2639.58 18500.39  1797.12  126.425   13.073  149.896   7.3983 -23.47143 15.02094 
1 1 1  -12    6   11 o   32.262   9.0159  886.825  489.612  588.569  1003.86  979.919  560.842   32.941   12.913   33.924   9.7093 -0.9826546 16.15562 
1 1 1  -12    6   12 o  151.996   6.0444 18912.51  1488.80 20834.61  1866.81 15553.70  2467.76  159.180   7.2369  135.691   11.326 23.48950 13.44085 
1 1 1  -12    6   13 o  138.372   7.5781 15875.83  1692.81 15844.34  2259.89 15916.08  2555.20  136.951   10.257  136.454   11.667 0.4961700 15.53517 
1 1 1  -12    6   14 o  108.192   11.692 10138.99  2017.41   0.0000   0.0000 10138.99  2017.41  ?   ?   108.192   11.692 0.000000 11.69235 
1 1 1  -12    6   15 o  143.024   6.3640 16870.36  1475.01 16583.28  1779.46 17500.73  2636.81  140.975   7.8199  142.475   11.519 -1.500305 13.92256 
1 1 1  -12    6   16 f   63.441   6.8721  3384.29  695.219  2911.59  1644.54  3487.15  767.139   54.898   16.862   64.186   7.5177 -9.287521 18.46153 
1 1 1  -12    6   17 o  120.369   7.9499 12250.53  1541.99 10410.71  2459.99 13441.26  1979.04  105.774   14.753  124.728   9.8718 -18.95433 17.75138 
1 1 1  -12    6   18 o   35.106   14.406  596.539  1311.69   0.0000   0.0000  596.539  1311.69  ?   ?    35.106   14.406 0.000000 14.40650 
1 1 1  -12    7    1 o   45.801   6.1486  1744.35  444.831  1747.10  556.023  1739.46  741.421   45.498   7.8233   44.912   10.393 0.5858574 13.00834 
1 1 1  -12    7    2 o   64.700   6.0491  3450.46  626.876  4317.70  832.849  2316.95  952.153   72.206   7.2142   51.676   11.649 20.52994 13.70162 
1 1 1  -12    7    3 o  159.205   6.2842 20738.91  1621.29 20026.28  1995.64 22122.36  2780.55  155.805   7.9302  162.656   10.607 -6.851166 13.24360 
1 1 1  -12    7    4 o  115.063   5.1767 10803.12  965.254 10196.34  1168.98 12103.36  1711.20  111.376   6.5051  120.691   8.8101 -9.314934 10.95147 
1 1 1  -12    7    5 o   91.161   6.4954  6846.19  953.272  5694.22  1449.43  7724.31  1265.48   81.717   11.243   96.413   8.1767 -14.69550 13.90198 
1 1 1  -12    7    6 o  122.003   5.8639 12185.60  1159.35  9365.31  2086.40 13445.39  1394.44  104.405   12.585  127.769   6.7587 -23.36417 14.28537 
1 1 1  -12    7    7 o  237.658   10.518 47393.07  4050.78 48287.55  5765.95 46521.38  5692.09  235.143   15.213  230.679   15.314 4.464172 21.58587 
1 1 1  -12    7    8 o  197.178   9.1422 32346.16  2921.23 34603.36  4096.25 30010.14  4167.15  201.244   12.624  186.347   13.899 14.89708 18.77685 
1 1 1  -12    7    9 o  123.026   4.5255 12337.46  902.226 12808.65  1286.18 11880.99  1265.94  124.828   6.3795  120.171   6.5251 4.657059 9.125531 
1 1 1  -12    7   10 o   55.996   6.6787  2606.46  594.087  2513.13  743.001  2771.90  989.219   54.497   8.7062   56.626   11.177 -2.129402 14.16749 
1 1 1  -12    7   12 o  186.607   6.1951 28595.25  1873.41 29766.24  2687.62 27488.59  2612.76  189.133   8.7689  181.695   8.8736 7.437363 12.47536 
1 1 1  -12    7   13 o   31.776   10.173  843.867  592.468  747.200  685.580  1129.01  1177.46   31.120   10.952   38.658   14.254 -7.537807 17.97527 
1 1 1  -12    7   14 o   77.683   5.3226  4972.76  666.003  4716.77  959.824  5210.46  924.889   74.849   8.0391   78.956   7.3115 -4.106209 10.86669 
1 1 1  -12    7   15 o   60.682   7.2280  3106.29  696.797  3143.32  800.886  2990.97  1413.40   60.653   8.3714   56.360   15.149 4.293232 17.30838 
1 1 1  -12    7   16 o  160.874   13.592 23598.37  3510.38 23598.37  3510.38   0.0000   0.0000  160.874   13.592  ?   ?  0.000000 13.59242 
1 1 1  -12    7   17 o   60.633   8.6979  3158.55  830.159  3158.55  830.159   0.0000   0.0000   60.633   8.6979  ?   ?  0.000000 8.697918 
1 1 1  -12    8    1 f   82.117   8.6392  5626.77  1132.41   0.0000   0.0000  5626.77  1132.41  ?   ?    82.117   8.6392 0.000000 8.639221 
1 1 1  -12    8    3 o   73.229   4.1087  4379.19  485.609  4203.52  698.789  4543.27  675.321   71.402   6.0976   74.340   5.6480 -2.937180 8.311496 
1 1 1  -12    8    4 o   44.088   5.3761  1611.42  376.150  2658.81  874.217  1373.46  416.694   55.667   10.061   40.409   6.5905 15.25771 12.02761 
1 1 1  -12    8    5 o   85.218   6.0024  5979.40  823.621  7075.05  1299.52  5243.82  1064.79   91.930   8.8318   79.149   8.4315 12.78100 12.21025 
1 1 1  -12    8    6 o   47.793   4.4219  1877.95  338.593  1935.46  490.489  1825.60  467.989   48.144   6.4489   46.757   6.3398 1.386925 9.043321 
1 1 1  -12    8    7 o  146.686   7.5452 17786.66  1787.49 19031.31  2485.54 16453.42  2572.48  150.506   10.252  139.252   11.503 11.25397 15.40829 
1 1 1  -12    8    8 o   20.951   6.8070  348.759  264.585  385.260  410.034  322.718  346.338   23.457   8.4466   21.546   7.7624 1.911900 11.47172 
1 1 1  -12    8    9 f   24.962   8.9332  442.937  457.974  442.937  457.974   0.0000   0.0000   24.962   8.9332  ?   ?  0.000000 8.933243 
1 1 1  -12    8   10 o  123.052   7.4828 12512.57  1485.05 15815.86  2465.47 10631.67  1860.41  136.816   11.219  112.383   10.331 24.43263 15.25085 
1 1 1  -12    8   12 o  208.367   9.9787 36715.12  3369.43 35458.03  4818.37 37918.11  4713.55  199.142   15.042  207.092   14.130 -7.949875 20.63730 
1 1 1  -12    8   13 o   22.321   9.1095  177.435  520.838  138.766  593.437  307.109  1086.72   23.124   9.6087   31.143   12.977 -8.018990 16.14702 
1 1 1  -12    8   14 o   79.294   5.2260  5189.19  667.759  5178.46  977.094  5198.60  914.700   78.349   7.7993   78.711   7.2527 -0.3617249 10.65045 
1 1 1  -12    8   15 o   66.617   5.5590  3693.08  594.638  3521.44  870.220  3843.43  814.440   63.882   8.6267   67.218   7.6110 -3.335930 11.50425 
1 1 1  -12    8   16 o   71.076   8.2722  4304.76  934.972  4584.45  2001.44  4226.69  1057.45   67.902   17.925   69.846   9.5960 -1.943626 20.33224 
1 1 1  -12    8   17 o   75.225   5.5406  4691.72  670.660  4029.21  922.068  5435.89  977.250   68.633   8.4701   80.229   7.6075 -11.59660 11.38493 
1 1 1  -12    9    1 o  141.720   10.109 16837.50  2306.32 16837.50  2306.32   0.0000   0.0000  141.720   10.109  ?   ?  0.000000 10.10855 
1 1 1  -12    9    2 o   54.582   4.6107  2446.43  404.005  2535.13  667.658  2395.20  507.453   54.936   7.7120   53.770   5.9219 1.166481 9.723395 
1 1 1  -12    9    3 o   92.523   4.2961  6975.96  644.144  6817.46  924.472  7125.51  898.017   90.956   6.3110   93.074   5.9856 -2.118317 8.698087 
1 1 1  -12    9    4 o   73.108   5.0785  4386.09  597.937  4028.61  1135.46  4523.26  703.363   68.618   10.549   74.085   5.9077 -5.466431 12.09053 
1 1 1  -12    9    5 o   53.293   8.2070  2399.61  686.031   0.0000   0.0000  2399.61  686.031  ?   ?    53.293   8.2070 0.000000 8.207043 
1 1 1  -12    9    6 o   97.623   5.3247  7807.32  839.186  7957.48  1030.77  7512.12  1445.20   98.298   6.5076   94.613   9.5568 3.684265 11.56213 
1 1 1  -12    9    7 o   79.869   6.2708  5255.19  805.111  5208.90  1044.52  5322.97  1263.74   79.038   8.2779   79.391   10.048 -0.3532257 13.01839 
1 1 1  -12    9    8 o   97.588   6.0076  7821.48  945.448  7887.70  1146.21  7680.52  1672.29   97.693   7.2927   95.206   11.044 2.487648 13.23476 
1 1 1  -12    9    9 o  142.789   7.7797 16877.56  1793.39 16877.56  1793.39   0.0000   0.0000  142.789   7.7797  ?   ?  0.000000 7.779710 
1 1 1  -12    9   10 o   93.511   6.8822  7250.15  1035.59  8916.03  1766.73  6378.18  1278.20  102.136   10.840   86.884   9.2191 15.25263 14.23006 
1 1 1  -12    9   11 o   30.118   9.0961  770.925  481.323  1715.73  1311.54  623.870  517.428   44.587   15.173   28.058   9.5301 16.52857 17.91738 
1 1 1  -12    9   12 o  107.087   11.134  9895.48  1903.97   0.0000   0.0000  9895.48  1903.97  ?   ?   107.087   11.134 0.000000 11.13438 
1 1 1  -12    9   13 o   82.558   5.5922  5639.79  743.748  5965.57  1233.37  5453.63  932.337   83.455   9.2768   80.626   7.2119 2.828453 11.75033 
1 1 1  -12    9   14 o   68.906   5.5634  3950.63  615.935  4038.68  921.604  3879.55  828.018   68.527   8.4801   67.481   7.7103 1.046005 11.46126 
1 1 1  -12    9   15 o   50.690   9.5348  2254.58  754.487  2005.72  1904.57  2300.90  821.712   47.907   18.036   50.923   10.311 -3.015453 20.77516 
1 1 1  -12    9   16 o   40.264   9.0873  1427.35  578.864  1902.40  808.331  927.288  829.347   45.991   10.995   33.940   12.035 12.05072 16.30099 
1 1 1  -12   10    1 o  190.689   8.4553 30078.96  2612.84 27872.01  3657.49 32379.15  3733.94  180.975   12.549  195.624   11.834 -14.64903 17.24875 
1 1 1  -12   10    2 o   74.785   6.2213  4612.96  747.125  4612.96  747.125   0.0000   0.0000   74.785   6.2213  ?   ?  0.000000 6.221303 
1 1 1  -12   10    3 f   21.607   8.1672  281.769  391.486  281.769  391.486   0.0000   0.0000   21.607   8.1672  ?   ?  0.000000 8.167223 
1 1 1  -12   10    5 o   61.084   5.9553  3079.93  582.011  2721.62  789.151  3507.26  861.817   56.730   8.8749   64.672   8.4231 -7.942375 12.23575 
1 1 1  -12   10    6 o  105.239   7.6426  9160.48  1294.49  9181.96  1925.10  9142.76  1748.93  104.004   11.621  104.209   10.499 -0.2054443 15.66148 
1 1 1  -12   10    8 o  135.426   5.3387 15006.57  1171.64 14429.75  1672.85 15561.96  1641.49  131.829   7.8664  137.102   7.4158 -5.272736 10.81081 
1 1 1  -12   10    9 o  220.137   14.643 42897.01  5194.02   0.0000   0.0000 42897.01  5194.02  ?   ?   220.137   14.643 0.000000 14.64328 
1 1 1  -12   10   10 o  136.969   7.4110 15617.61  1638.84 17713.25  2532.74 14108.22  2149.47  143.680   10.960  128.504   10.411 15.17575 15.11713 
1 1 1  -12   10   11 o   56.641   5.5315  2660.36  501.248  2691.90  754.062  2635.39  670.939   56.118   8.5631   55.812   7.6171 0.3054123 11.46061 
1 1 1  -12   10   12 o  131.659   7.4804 14533.44  1589.40 13435.83  2107.34 15981.60  2420.58  124.539   10.541  135.396   11.131 -10.85712 15.32962 
1 1 1  -12   10   13 o   38.861   8.9742  1337.11  553.732  2428.60  1464.23  1154.96  598.154   50.052   15.989   35.975   9.9333 14.07700 18.82310 
1 1 1  -12   10   14 o   38.179   8.1627  1270.51  489.728  1414.83  777.261  1175.51  630.656   39.707   11.449   36.413   10.252 3.294811 15.36876 
1 1 1  -12   10   15 o   52.302   10.588  2436.23  866.597  5705.62  2478.31  1980.79  924.990   73.907   20.142   46.570   12.135 27.33731 23.51495 
1 1 1  -12   11    1 o   81.658   9.0422  5575.88  1176.46   0.0000   0.0000  5575.88  1176.46  ?   ?    81.658   9.0422 0.000000 9.042163 
1 1 1  -12   11    2 o   31.130   11.132  701.961  711.045   0.0000   0.0000  701.961  711.045  ?   ?    31.130   11.132 0.000000 11.13212 
1 1 1  -12   11    4 o   90.579   12.621  7044.54  1802.27  7044.54  1802.27   0.0000   0.0000   90.579   12.621  ?   ?  0.000000 12.62119 
1 1 1  -12   11    5 o   88.742   5.4869  6461.51  785.189  6529.32  1009.17  6357.48  1249.91   88.847   7.0676   87.120   8.9821 1.727425 11.42932 
1 1 1  -12   11    6 o   87.225   10.146  6455.85  1407.35   0.0000   0.0000  6455.85  1407.35  ?   ?    87.225   10.146 0.000000 10.14597 
1 1 1  -12   11    7 o  248.278   7.6698 51117.27  3085.89 50666.64  4384.31 51559.68  4344.19  244.160   11.081  246.514   10.875 -2.354523 15.52543 
1 1 1  -12   11    8 o  113.206   5.9581 10574.92  1089.19 10902.23  1334.03  9920.46  1886.39  114.467   7.2288  107.343   11.000 7.124901 13.16239 
1 1 1  -12   11    9 o   98.217   8.9661  8154.47  1411.34   0.0000   0.0000  8154.47  1411.34  ?   ?    98.217   8.9661 0.000000 8.966146 
1 1 1  -12   11   10 o   39.428   6.1145  1311.56  378.030  1392.89  580.261  1251.59  498.284   39.884   9.1694   37.956   8.3297 1.928726 12.38801 
1 1 1  -12   11   11 o  105.349   7.1970  9323.24  1221.32  8943.35  1585.69  9877.27  1914.94  101.696   9.7410  105.762   11.350 -4.066055 14.95725 
1 1 1  -12   11   12 o  108.417   5.6285  9751.94  985.476 10690.52  1642.42  9223.95  1231.86  111.427   9.1773  104.596   7.3137 6.831757 11.73510 
1 1 1  -12   11   13 o   24.947   8.8269  471.212  445.923  349.231  687.657  559.729  585.784   26.416   10.579   27.626   10.074 -1.210003 14.60810 
1 1 1  -12   12    1 o  103.510   9.7806  8981.40  1621.17   0.0000   0.0000  8981.40  1621.17  ?   ?   103.510   9.7806 0.000000 9.780639 
1 1 1  -12   12    2 o   53.723   14.664  2568.70  1312.33  2568.70  1312.33   0.0000   0.0000   53.723   14.664  ?   ?  0.000000 14.66379 
1 1 1  -12   12    3 o   46.739   9.2110  1877.50  672.842   0.0000   0.0000  1877.50  672.842  ?   ?    46.739   9.2110 0.000000 9.210982 
1 1 1  -12   12    5 f   28.936   12.401   61.351  1039.36   61.351  1039.36   0.0000   0.0000   28.936   12.401  ?   ?  0.000000 12.40150 
1 1 1  -12   12    7 o  111.769   5.8900 10302.05  1063.05  9614.71  2043.96 10556.92  1244.64  104.994   12.243  112.807   6.8408 -7.813271 14.02448 
1 1 1  -12   12    8 o   98.537   5.7348  8016.02  911.779  7882.93  1833.17  8059.77  1051.00   94.711   12.229   98.504   6.6226 -3.792511 13.90751 
1 1 1  -12   12   10 o   35.940   8.8403  1142.68  511.322   0.0000   0.0000  1142.68  511.322  ?   ?    35.940   8.8403 0.000000 8.840269 
1 1 1  -12   12   11 o   93.857   12.647  7952.46  1874.64   0.0000   0.0000  7952.46  1874.64  ?   ?    93.857   12.647 0.000000 12.64727 
1 1 1  -12   12   12 o   51.733   7.8830  2292.76  639.982  2628.82  939.051  2001.30  874.532   54.210   11.064   47.012   11.560 7.198872 16.00129 
1 1 1  -12   13    1 o   94.753   5.2895  7374.01  808.962  7137.70  1022.36  7769.71  1322.98   92.796   6.8469   96.242   8.5724 -3.446564 10.97118 
1 1 1  -12   13    2 o   19.062   6.8175  257.136  266.692  273.621  403.413  244.339  355.443   21.599   8.2603   20.357   7.7611 1.242014 11.33435 
1 1 1  -12   13    3 o   75.316   6.6973  4715.81  808.878  4699.92  1411.65  4723.58  986.974   73.071   12.362   74.888   8.2708 -1.816727 14.87381 
1 1 1  -12   13    4 o   21.307   7.7694  311.357  348.460   0.0000   0.0000  311.357  348.460  ?   ?    21.307   7.7694 0.000000 7.769391 
1 1 1  -12   13    5 o   33.294   12.034  831.734  833.412   0.0000   0.0000  831.734  833.412  ?   ?    33.294   12.034 0.000000 12.03446 
1 1 1  -12   13    6 o  133.590   5.8100 14694.82  1257.78 15305.75  2131.24 14368.33  1558.03  134.017   9.8831  131.280   7.3531 2.736908 12.31842 
1 1 1  -12   13    7 o  176.120   12.344 27389.90  3500.85 27389.90  3500.85   0.0000   0.0000  176.120   12.344  ?   ?  0.000000 12.34416 
1 1 1  -12   13    8 o   44.220   16.044  1736.23  1483.21  1736.23  1483.21   0.0000   0.0000   44.220   16.044  ?   ?  0.000000 16.04370 
1 1 1  -12   13    9 o   63.870   7.4493  3464.67  756.547  4785.41  1691.74  3134.50  845.839   70.763   15.206   60.106   8.9576 10.65772 17.64788 
1 1 1  -12   13   10 o   21.631   9.4861 -95.2732  637.299   47.354  714.389 -651.1962  1410.40   24.044   10.293   29.062   13.305 -5.017916 16.82143 
1 1 1  -12   13   11 o   91.085   5.9796  6894.92  877.719  7608.92  1189.12  6040.27  1300.97   94.891   7.8020   83.482   9.8032 11.40943 12.52894 
1 1 1  -12   14    1 o  148.662   5.5881 18132.18  1346.24 16093.75  1889.94 20231.85  1918.11  138.721   8.4474  156.223   7.5766 -17.50212 11.34737 
1 1 1  -12   14    2 f  165.683   8.4931 22984.54  2272.68 21238.08  3321.85 24521.35  3116.10  155.665   13.296  168.956   11.449 -13.29036 17.54571 
1 1 1  -12   14    3 o   29.805   7.2192  765.919  344.992  830.167  502.581  708.669  474.421   31.130   9.2708   29.049   9.0788 2.081800 12.97580 
1 1 1  -12   14    4 o   86.340   6.3930  6200.98  888.126  5971.94  1179.61  6500.72  1349.45   83.753   8.8240   86.975   9.7416 -3.221329 13.14391 
1 1 1  -12   14    5 o   81.233   6.5695  5518.32  857.401  5947.63  1131.18  4938.63  1314.45   83.517   8.4754   74.664   11.210 8.853355 14.05329 
1 1 1  -12   14    6 o   63.660   6.8572  3418.14  696.244   0.0000   0.0000  3418.14  696.244  ?   ?    63.660   6.8572 0.000000 6.857227 
1 1 1  -12   14    7 o   63.364   6.9970  3388.15  706.488   0.0000   0.0000  3388.15  706.488  ?   ?    63.364   6.9970 0.000000 6.996981 
1 1 1  -12   14    8 o   20.847   8.8540   47.273  521.180   0.0000   0.0000   47.273  521.180  ?   ?    20.847   8.8540 0.000000 8.853980 
1 1 1  -12   14    9 o  114.951   8.2292 11181.32  1522.80 11181.32  1522.80   0.0000   0.0000  114.951   8.2292  ?   ?  0.000000 8.229183 
1 1 1  -12   15    1 o   97.799   7.5389  8040.67  1185.59  5864.99  1979.00  9258.68  1480.71   78.547   16.089  104.295   8.8443 -25.74812 18.35937 
1 1 1  -12   15    2 o  135.809   7.9863 15555.73  1749.90 13574.83  2656.98 17073.17  2325.48  122.377   13.629  140.521   10.284 -18.14409 17.07368 
1 1 1  -12   15    3 o   50.535   5.7797  2136.60  464.804  2069.61  659.297  2202.80  655.384   48.813   8.6513   50.523   8.2926 -1.709671 11.98385 
1 1 1  -12   15    4 o   19.088   8.2525 -26.6940  468.033   36.871  495.661 -549.6662  1421.73   20.260   8.6203   29.636   13.487 -9.376087 16.00653 
1 1 1  -12   15    5 o   73.927   6.1817  4550.84  733.782  4520.71  880.881  4619.13  1326.29   73.210   7.5324   72.087   11.759 1.123535 13.96453 
1 1 1  -12   15    6 o   58.407   7.7279  2899.04  713.487   0.0000   0.0000  2899.04  713.487  ?   ?    58.407   7.7279 0.000000 7.727893 
1 1 1  -12   15    7 o   55.322   8.5313  2636.15  740.244  4934.36  1858.50  2202.80  807.021   71.560   16.380   49.820   10.335 21.73985 19.36794 
1 1 1  -12   16    1 o  114.411   7.3737 10933.37  1359.85 11824.46  2249.75 10420.39  1706.97  116.148   12.132  110.533   9.6258 5.615555 15.48661 
1 1 1  -12   16    2 o   61.592   6.1191  3160.83  602.674  3272.47  930.243  3080.08  791.167   61.486   9.6541   60.095   8.3497 1.390900 12.76402 
1 1 1  -12   16    3 o  187.180   9.2437 29653.69  2803.91 30738.45  3865.86 28449.64  4072.89  186.556   12.866  177.804   14.255 8.752396 19.20272 
1 1 1  -12   16    4 o   15.070   6.9259 -270.7292  387.276 -470.8985  567.692 -96.4779  529.666   17.642   8.2050   19.683   8.6396 -2.041063 11.91484 
1 1 1  -11  -16    1 f  108.320   14.087 10383.92  2414.31  9709.68  5953.31 10516.63  2641.25   89.278   32.181  108.080   15.526 -18.80196 35.73039 
1 1 1  -11  -16    2 o   38.502   16.696  129.157  1927.31   0.0000   0.0000  129.157  1927.31  ?   ?    38.502   16.696 0.000000 16.69617 
1 1 1  -11  -16    3 o   69.879   27.900  4638.35  4766.65  4638.35  4766.65   0.0000   0.0000   69.879   27.900  ?   ?  0.000000 27.89968 
1 1 1  -11  -16    4 o  126.951   13.278 14061.76  2691.18   0.0000   0.0000 14061.76  2691.18  ?   ?   126.951   13.278 0.000000 13.27776 
1 1 1  -11  -16    5 o   48.268   20.902  596.908  3011.94  596.908  3011.94   0.0000   0.0000   48.268   20.902  ?   ?  0.000000 20.90154 
1 1 1  -11  -16    6 o   27.412   12.828 -1214.3440  1422.60 -2140.8101  2805.87 -893.7855  1650.46   37.973   17.848   31.329   14.361 6.644232 22.90841 
1 1 1  -11  -16    7 f   86.976   13.217  6638.70  1804.22  3754.96  3672.80  7555.92  2071.37   64.772   24.888   92.319   14.309 -27.54733 28.70787 
1 1 1  -11  -16    8 o   93.928   13.268  7721.63  1963.30  6702.59  4195.48  8007.36  2221.56   79.764   27.137   94.767   14.962 -15.00311 30.98860 
1 1 1  -11  -16    9 o  112.084   11.889 10797.03  2126.43 17154.54  4391.44  8849.82  2430.35  134.522   20.817   99.354   15.610 35.16853 26.01917 
1 1 1  -11  -15    1 o   33.572   14.353  208.178  1386.08  278.565  1462.87 -409.9907  4335.21   34.735   14.795   50.810   23.286 -16.07508 27.58830 
1 1 1  -11  -15    2 o   59.515   14.364  3254.22  1369.53  3329.48  1474.78  2782.74  3691.37   59.881   15.178   58.753   24.146 1.127583 28.52002 
1 1 1  -11  -15    3 o   35.182   13.011  908.025  982.527  881.159  1463.51  930.070  1325.69   38.690   15.455   38.000   14.854 0.6897964 21.43632 
1 1 1  -11  -15    4 o   50.423   13.381  2301.66  1111.55  2758.99  1812.62  2026.03  1407.20   54.539   17.822   47.708   15.708 6.831150 23.75608 
1 1 1  -11  -15    5 o   66.775   11.140  3893.55  1162.97  4108.47  1796.70  3738.58  1525.70   66.050   16.759   63.726   15.020 2.323700 22.50442 
1 1 1  -11  -15    6 o   64.423   10.001  3580.59  1010.19  3255.83  1469.39  3871.67  1391.08   59.359   15.207   65.542   13.545 -6.182903 20.36487 
1 1 1  -11  -15    7 o  103.859   8.4380  9066.22  1407.89  8876.08  2226.66  9192.86  1817.26   99.628   14.193  103.306   11.025 -3.677841 17.97217 
1 1 1  -11  -15    8 f   51.353   14.537  2404.98  1264.32   0.0000   0.0000  2404.98  1264.32  ?   ?    51.353   14.537 0.000000 14.53661 
1 1 1  -11  -15    9 o   39.506   14.068  1244.09  1134.41  478.727  2757.45  1400.02  1244.62   45.848   19.926   41.537   14.741 4.311722 24.78638 
1 1 1  -11  -15   10 o   42.081   13.693  1517.30  1070.52  1739.81  2958.19  1483.77  1148.35   52.722   21.635   42.032   14.198 10.69014 25.87787 
1 1 1  -11  -15   11 o   27.666   12.449 -452.7712  1170.73 -927.4210  3214.67 -380.1919  1257.06   44.581   20.286   29.159   13.026 15.42192 24.10775 
1 1 1  -11  -15   12 o   54.353   16.475  2668.57  1576.97   0.0000   0.0000  2668.57  1576.97  ?   ?    54.353   16.475 0.000000 16.47548 
1 1 1  -11  -14    1 o   92.641   11.715  7379.41  1719.45  7125.01  1982.36  8152.24  3455.11   89.905   14.068   90.483   23.392 -0.5780640 27.29597 
1 1 1  -11  -14    2 o   98.509   24.613  9741.33  3917.93   0.0000   0.0000  9741.33  3917.93  ?   ?    98.509   24.613 0.000000 24.61312 
1 1 1  -11  -14    3 o   55.422   23.395  1448.75  3603.21   0.0000   0.0000  1448.75  3603.21  ?   ?    55.422   23.395 0.000000 23.39507 
1 1 1  -11  -14    4 o  101.035   11.764  8735.03  1890.10  8679.68  2152.87  8921.19  3947.92   99.815   13.669   93.934   25.348 5.881248 28.79858 
1 1 1  -11  -14    5 o  107.456   11.317  9827.28  1941.01 10200.22  2250.25  8743.22  3836.49  108.671   13.038   93.362   24.900 15.30970 28.10699 
1 1 1  -11  -14    6 o  219.144   15.506 42024.11  5470.90 42024.11  5470.90   0.0000   0.0000  219.144   15.506  ?   ?  0.000000 15.50551 
1 1 1  -11  -14    7 o   65.005   16.294  3848.64  1713.09  3848.64  1713.09   0.0000   0.0000   65.005   16.294  ?   ?  0.000000 16.29374 
1 1 1  -11  -14    8 o  179.807   10.840 27304.20  3143.91 28318.33  3940.96 25529.11  5213.92  181.116   13.525  166.376   19.722 14.73996 23.91421 
1 1 1  -11  -14    9 o   48.507   14.729  2083.94  1259.62  1894.04  1368.30  3138.90  3224.98   46.903   15.492   61.011   23.350 -14.10767 28.02168 
1 1 1  -11  -14   10 o  115.017   8.8355 11099.05  1634.25 10864.94  1836.56 11989.50  3581.77  113.194   10.119  111.904   20.507 1.290031 22.86755 
1 1 1  -11  -14   11 o   33.486   11.390  904.563  739.063  1039.07  1100.15  793.931  997.730   37.393   13.779   34.330   13.023 3.062641 18.95981 
1 1 1  -11  -14   12 f   72.080   9.1927  4419.16  1049.33  4608.61  1571.23  4266.63  1409.82   71.545   14.053   69.235   13.044 2.310081 19.17405 
1 1 1  -11  -14   13 o   61.762   13.709  3417.36  1336.26  2216.93  4423.63  3537.89  1401.74   60.684   25.785   62.705   14.133 -2.020626 29.40408 
1 1 1  -11  -14   14 o   47.563   16.436  1897.24  1540.53   0.0000   0.0000  1897.24  1540.53  ?   ?    47.563   16.436 0.000000 16.43551 
1 1 1  -11  -13    1 o   65.048   10.122  3616.11  1032.26  3690.73  1461.31  3541.78  1458.37   64.253   14.392   62.853   14.598 1.399254 20.49917 
1 1 1  -11  -13    2 o   73.113   12.380  4642.87  1414.46  4926.88  1546.82  3193.19  3494.72   75.042   13.202   62.745   24.231 12.29782 27.59432 
1 1 1  -11  -13    3 o   85.728   10.752  6246.75  1460.86  6053.50  1595.41  7249.64  3634.52   83.869   12.088   85.416   24.796 -1.546707 27.58512 
1 1 1  -11  -13    4 o   52.129   15.941  2400.14  1471.74  2112.01  1647.01  3541.87  3278.62   50.024   17.003   64.156   23.759 -14.13246 29.21632 
1 1 1  -11  -13    5 o  128.515   6.8970 13608.23  1431.14 12676.84  1950.53 14694.31  2106.30  122.958   9.8723  132.427   9.8862 -9.469772 13.97135 
1 1 1  -11  -13    6 o  208.596   7.5731 35862.73  2559.97 34542.36  3577.93 37247.59  3664.29  202.607   10.938  210.524   10.777 -7.917206 15.35505 
1 1 1  -11  -13    7 o   33.114   12.119  775.396  848.912  709.417  1231.99  835.042  1171.39   36.080   14.253   36.542   14.052 -0.4615593 20.01537 
1 1 1  -11  -13    8 o   72.654   9.3280  4457.60  1072.89  4017.07  1542.80  4870.15  1493.02   67.090   14.605   74.766   12.782 -7.675934 19.40832 
1 1 1  -11  -13    9 o   60.349   15.003  3268.41  1460.92  3268.41  1460.92   0.0000   0.0000   60.349   15.003  ?   ?  0.000000 15.00268 
1 1 1  -11  -13   10 o  124.873   9.9288 13080.23  1992.61 13211.66  2400.21 12788.77  3574.22  124.521   12.045  118.179   19.332 6.341866 22.77715 
1 1 1  -11  -13   11 o  178.820   10.415 26861.66  3005.13 27333.54  3846.62 26122.54  4814.14  178.345   13.408  170.854   17.641 7.491043 22.15824 
1 1 1  -11  -13   12 o  135.663   10.219 15522.36  2230.15 15365.02  2697.01 15862.57  3965.76  133.627   12.604  130.995   19.256 2.632248 23.01433 
1 1 1  -11  -13   13 o  133.421   9.1159 14961.00  1959.18 14391.41  2234.57 16854.08  4073.75  129.970   10.705  133.870   19.339 -3.900253 22.10396 
1 1 1  -11  -13   14 o   80.457   5.6330  5338.60  729.814  5026.63  852.252  6196.40  1413.22   77.736   6.8348   84.993   10.483 -7.257439 12.51402 
1 1 1  -11  -13   15 o   64.940   6.9418  3513.28  719.219  3682.46  859.505  3118.15  1313.56   66.159   8.1920   58.928   13.968 7.230309 16.19322 
1 1 1  -11  -12    1 o  235.063   8.8121 45566.20  3356.75 35873.08  3910.00 72732.73  6545.79  206.892   11.710  293.312   13.771 -86.41934 18.07700 
1 1 1  -11  -12    2 o  210.948   9.9731 36846.04  3409.29 36846.04  3409.29   0.0000   0.0000  210.948   9.9731  ?   ?  0.000000 9.973147 
1 1 1  -11  -12    3 o  213.456   7.1548 37325.63  2474.92 30729.22  3349.12 45261.59  3673.47  192.061   10.804  233.994   9.6876 -41.93254 14.51156 
1 1 1  -11  -12    4 o  212.361   7.2069 36945.46  2480.17 35528.38  3395.43 38566.36  3631.42  207.151   10.115  215.699   10.389 -8.548355 14.49956 
1 1 1  -11  -12    5 o  201.069   8.1876 33226.64  2667.83 36419.50  3349.70 27688.40  4411.66  209.847   9.8502  179.879   15.279 29.96799 18.17896 
1 1 1  -11  -12    6 o  129.421   8.8369 13862.14  1842.29 16450.33  2685.14 11560.11  2532.36  139.869   11.962  116.405   13.686 23.46416 18.17626 
1 1 1  -11  -12    7 o   73.517   25.300  4883.21  3648.48   0.0000   0.0000  4883.21  3648.48  ?   ?    73.517   25.300 0.000000 25.29953 
1 1 1  -11  -12    8 o   33.381   13.890  291.484  1242.41  291.484  1242.41   0.0000   0.0000   33.381   13.890  ?   ?  0.000000 13.88968 
1 1 1  -11  -12    9 o  112.589   8.6432 10527.54  1564.94 11080.33  1786.81  8707.03  3242.63  115.180   9.6622   96.644   21.280 18.53542 23.37114 
1 1 1  -11  -12   10 o  192.913   8.0420 30709.13  2514.09 29986.65  4141.11 31130.85  3163.88  186.980   13.764  192.959   10.154 -5.979233 17.10367 
1 1 1  -11  -12   11 o  121.537   7.5403 12218.79  1477.77 12731.05  2021.42 11630.74  2165.80  123.030   10.232  116.958   11.579 6.071854 15.45192 
1 1 1  -11  -12   12 o  164.787   10.300 22772.16  2736.62 24430.64  3453.10 19971.49  4487.31  169.254   12.682  148.372   19.107 20.88182 22.93246 
1 1 1  -11  -12   13 o  161.043   10.013 21728.33  2600.07 23173.02  3307.61 19391.74  4206.47  164.862   12.473  146.839   18.058 18.02318 21.94684 
1 1 1  -11  -12   14 o   52.806   14.106  2499.29  1230.05  2372.02  1346.33  3142.11  3025.68   51.463   15.135   60.548   22.745 -9.084995 27.32010 
1 1 1  -11  -12   15 o  139.357   7.7635 16168.92  1746.28 16489.92  2318.92 15748.43  2654.10  139.311   10.346  134.869   12.278 4.442139 16.05560 
1 1 1  -11  -12   16 o   88.335   6.0420  6441.31  859.723  6748.37  1026.46  5719.69  1573.58   90.119   7.0858   80.860   12.405 9.258804 14.28583 
1 1 1  -11  -12   17 o   33.654   14.376  138.785  1388.59   0.0000   0.0000  138.785  1388.59  ?   ?    33.654   14.376 0.000000 14.37648 
1 1 1  -11  -11    1 o   34.683   13.048  773.788  996.535  2158.69  2528.65  519.147  1084.29   54.839   20.750   33.360   13.310 21.47873 24.65226 
1 1 1  -11  -11    2 o  135.949   11.382 15509.02  2484.40   0.0000   0.0000 15509.02  2484.40  ?   ?   135.949   11.382 0.000000 11.38161 
1 1 1  -11  -11    4 o  156.104   8.9272 20159.95  2248.94 16004.09  3319.51 23685.80  3057.56  136.292   15.293  168.242   11.280 -31.95000 19.00335 
1 1 1  -11  -11    5 o  181.930   9.7906 27458.00  2875.86 22653.67  4274.07 31432.63  3887.53  161.720   16.542  193.315   12.476 -31.59488 20.71901 
1 1 1  -11  -11    6 o  157.303   8.9377 20453.80  2268.94 21838.04  3583.32 19527.37  2931.48  160.348   13.928  152.502   11.958 7.846283 18.35723 
1 1 1  -11  -11    7 o  163.480   9.3512 22115.60  2467.07 18813.42  3759.40 24613.36  3269.59  147.806   15.948  171.439   11.841 -23.63350 19.86341 
1 1 1  -11  -11    8 o  140.071   7.0513 16097.15  1595.45 15033.12  2011.06 17904.09  2620.72  134.739   9.2667  146.428   11.128 -11.68996 14.48083 
1 1 1  -11  -11    9 o   58.561   12.913  2977.40  1192.47  3538.47  1285.12 -498.2126  3198.55   63.970   12.843   47.429   21.007 16.54095 24.62151 
1 1 1  -11  -11   10 o  112.021   7.5384 10335.82  1360.50 10235.86  2030.42 10417.27  1832.80  110.291   11.531  111.706   10.239 -1.414452 15.42039 
1 1 1  -11  -11   11 o   17.788   8.5384 -1013.4150  712.758 -1243.3409  1081.25 -836.7231  947.854   22.927   10.867   22.672   10.563 0.2552986 15.15541 
1 1 1  -11  -11   12 o   34.272   7.9791  1006.33  434.865  1078.57  480.715  680.887  1020.30   35.441   8.4830   33.907   13.093 1.533421 15.60123 
1 1 1  -11  -11   13 o   27.019   11.291  158.172  826.148   0.0000   0.0000  158.172  826.148  ?   ?    27.019   11.291 0.000000 11.29140 
1 1 1  -11  -11   14 o   32.313   13.316  349.840  1126.59  286.742  1208.22  770.009  3117.85   32.784   13.674   50.553   21.567 -17.76807 25.53689 
1 1 1  -11  -11   15 o   93.945   10.324  7476.56  1545.76  6880.57  1737.11  9743.43  3387.84   89.262   12.339  101.091   21.350 -11.82940 24.65883 
1 1 1  -11  -11   16 o   26.781   7.9872  604.150  372.848  549.032  403.492  926.226  975.371   25.987   8.4029   35.467   12.989 -9.480295 15.46966 
1 1 1  -11  -11   17 o   21.744   7.8615  331.008  355.681  343.716  377.657  231.250  1058.09   22.265   8.0930   30.357   12.739 -8.091709 15.09206 
1 1 1  -11  -11   18 o   29.117   13.171 -575.0292  1330.88   0.0000   0.0000 -575.0292  1330.88  ?   ?    29.117   13.171 0.000000 13.17093 
1 1 1  -11  -10    1 f  194.969   6.3171 31125.37  1995.90 30348.49  2770.60 31963.46  2877.70  191.528   8.9266  196.507   9.0367 -4.979706 12.70222 
1 1 1  -11  -10    2 f   43.052   11.642  1607.86  831.751  1482.72  1922.91  1636.66  922.516   46.976   18.018   43.492   12.454 3.484360 21.90316 
1 1 1  -11  -10    3 o  190.931   9.4810 30235.87  2933.51 29876.31  4382.58 30527.73  3948.50  186.374   14.628  189.600   12.928 -3.226456 19.52231 
1 1 1  -11  -10    4 o   99.438   6.4425  8131.43  1032.58  8200.26  1318.49  8022.25  1660.54   99.394   8.2606   97.531   10.681 1.862976 13.50262 
1 1 1  -11  -10    5 o   32.198   10.371  844.838  615.123  740.233  786.431  1009.69  987.255   32.265   11.686   36.801   13.122 -4.535347 17.57120 
1 1 1  -11  -10    6 f   62.063   7.3685  3206.71  726.612  3223.22  915.481  3178.61  1194.46   61.709   9.4561   60.388   12.613 1.320683 15.76378 
1 1 1  -11  -10    7 o  212.679   10.380 37636.14  3577.65 34081.85  5232.52 40756.45  4902.68  197.961   16.460  218.681   13.907 -20.72031 21.54839 
1 1 1  -11  -10    8 o   40.783   16.694  664.828  1755.72  664.828  1755.72   0.0000   0.0000   40.783   16.694  ?   ?  0.000000 16.69391 
1 1 1  -11  -10    9 o  153.222   15.637 20209.71  3828.24 20209.71  3828.24   0.0000   0.0000  153.222   15.637  ?   ?  0.000000 15.63694 
1 1 1  -11  -10   10 o   35.911   13.102  901.063  991.186  215.039  2758.94  1002.73  1062.10   46.850   20.145   37.482   13.580 9.368164 24.29509 
1 1 1  -11  -10   11 o  119.689   7.0569 11763.17  1362.69 11812.94  2017.27 11721.41  1848.10  118.976   10.573  118.788   9.6849 0.1885223 14.33821 
1 1 1  -11  -10   12 o  166.366   12.509 23296.88  3347.71   0.0000   0.0000 23296.88  3347.71  ?   ?   166.366   12.509 0.000000 12.50889 
1 1 1  -11  -10   13 o   87.506   5.4381  6274.32  767.339  6068.73  935.951  6695.82  1340.14   85.787   6.7879   89.460   9.3839 -3.672050 11.58160 
1 1 1  -11  -10   14 o   91.216   5.4224  6823.69  797.913  6598.95  960.249  7325.01  1434.18   89.419   6.6748   93.359   9.6173 -3.940163 11.70664 
1 1 1  -11  -10   15 o   78.362   10.881  5236.91  1344.50  5171.90  1491.85  5518.13  3102.65   77.343   12.316   75.642   23.148 1.701691 26.22047 
1 1 1  -11  -10   16 o   59.725   13.060  3152.70  1228.81  3036.99  1322.20  3886.10  3328.74   58.297   14.141   65.679   24.003 -7.382790 27.85906 
1 1 1  -11  -10   17 o  101.366   5.6105  8454.56  918.025  8248.42  1108.00  8905.94  1639.56   99.730   6.8981  102.388   10.009 -2.657730 12.15625 
1 1 1  -11  -10   18 o   43.686   7.4792  1622.91  510.439  1648.82  562.962  1503.17  1210.23   43.847   8.2250   42.392   14.572 1.455528 16.73302 
1 1 1  -11  -10   19 o   53.418   16.656  2564.52  1597.86   0.0000   0.0000  2564.52  1597.86  ?   ?    53.418   16.656 0.000000 16.65606 
1 1 1  -11   -9    1 o  212.292   15.470 38807.77  5285.33   0.0000   0.0000 38807.77  5285.33  ?   ?   212.292   15.470 0.000000 15.46969 
1 1 1  -11   -9    3 o  187.076   12.821 29579.21  3863.39 29579.21  3863.39   0.0000   0.0000  187.076   12.821  ?   ?  0.000000 12.82100 
1 1 1  -11   -9    4 o  229.178   10.373 43638.64  3852.55 43030.31  5328.12 44305.14  5577.07  224.356   14.737  227.266   15.231 -2.909546 21.19345 
1 1 1  -11   -9    5 o  181.374   8.9771 27167.51  2638.55 26550.88  3563.91 27915.46  3925.15  177.363   12.479  181.302   13.456 -3.938644 18.35166 
1 1 1  -11   -9    6 o   86.136   8.0587  6157.24  1111.80  6354.17  1324.02  5686.32  2047.44   87.113   9.5346   79.962   16.352 7.151123 18.92892 
1 1 1  -11   -9    7 o   81.126   5.9884  5408.92  781.703  5440.24  1024.50  5365.27  1209.34   80.941   7.9118   79.947   9.5217 0.9940796 12.37980 
1 1 1  -11   -9    8 o  162.118   6.0241 21494.17  1582.61 21373.93  2215.03 21619.56  2262.02  160.703   8.5361  161.573   8.6708 -0.8696899 12.16751 
1 1 1  -11   -9    9 o  119.592   5.7219 11685.17  1108.92 11482.47  1570.51 11886.70  1565.99  117.744   8.2836  119.861   8.1099 -2.116959 11.59264 
1 1 1  -11   -9   10 o   66.330   20.932  3978.91  2515.56  3978.91  2515.56   0.0000   0.0000   66.330   20.932  ?   ?  0.000000 20.93235 
1 1 1  -11   -9   11 o  127.393   9.6794 13490.17  1983.31 13490.17  1983.31   0.0000   0.0000  127.393   9.6794  ?   ?  0.000000 9.679427 
1 1 1  -11   -9   12 o  207.697   9.7295 35624.48  3274.73 39482.46  4563.87 31530.26  4701.53  216.675   13.059  192.287   15.212 24.38773 20.04856 
1 1 1  -11   -9   13 o  230.742   6.9694 43572.57  2606.03 40095.44  3485.46 47980.74  3924.44  220.294   9.7634  240.843   10.055 -20.54926 14.01536 
1 1 1  -11   -9   14 o  138.727   6.0670 15733.05  1363.93 16951.50  1751.57 13856.16  2173.92  143.457   7.5611  128.658   10.519 14.79860 12.95433 
1 1 1  -11   -9   15 o  169.856   6.4286 23661.58  1769.52 24747.23  2319.49 22150.00  2736.95  173.028   8.2722  162.440   10.453 10.58734 13.32997 
1 1 1  -11   -9   16 o   57.350   13.336  2909.93  1215.99  3040.82  1324.98  2211.08  3061.62   58.432   14.145   56.560   22.430 1.871914 26.51703 
1 1 1  -11   -9   17 o   68.701   12.395  4122.17  1329.23  3966.88  1446.90  4962.08  3365.06   66.835   13.816   71.515   24.304 -4.680229 27.95599 
1 1 1  -11   -9   18 o   34.740   8.0665  1042.88  445.404  948.815  482.864  1579.54  1153.34   33.106   8.8358   42.886   14.226 -9.780670 16.74630 
1 1 1  -11   -9   19 o   73.339   6.9753  4478.91  819.012  4041.43  957.934  5667.67  1579.08   69.094   8.7516   80.419   12.525 -11.32497 15.27924 
1 1 1  -11   -9   20 o  113.884   12.514 11202.54  2271.40   0.0000   0.0000 11202.54  2271.40  ?   ?   113.884   12.514 0.000000 12.51400 
1 1 1  -11   -8    1 o  147.652   8.4910 17991.22  2023.12 17991.22  2023.12   0.0000   0.0000  147.652   8.4910  ?   ?  0.000000 8.491014 
1 1 1  -11   -8    2 o   98.473   5.5000  7930.98  874.182  8241.83  1242.79  7626.55  1229.87   99.945   7.7335   96.064   7.9723 3.880150 11.10696 
1 1 1  -11   -8    3 o  103.117   5.2201  8686.16  869.451  8663.86  1236.88  8707.95  1222.43  102.544   7.4951  102.831   7.3849 -0.2867889 10.52207 
1 1 1  -11   -8    4 o   55.265   9.0792  2579.60  784.875  3132.04  950.157  1392.86  1392.61   60.797   9.9912   43.313   15.570 17.48410 18.49957 
1 1 1  -11   -8    5 o   70.374   8.3296  4125.59  931.504  4043.93  1099.82  4332.85  1752.07   69.227   10.101   70.032   15.813 -0.8046188 18.76351 
1 1 1  -11   -8    6 o  136.159   7.8709 15271.12  1729.30 14067.78  2221.41 17122.05  2755.05  129.779   10.657  142.697   12.026 -12.91806 16.06833 
1 1 1  -11   -8    7 o  144.371   8.5075 17217.92  1981.59 19266.11  2603.26 14396.16  3055.57  151.946   10.639  129.433   14.836 22.51332 18.25631 
1 1 1  -11   -8    8 o  181.793   13.756 28094.49  4022.52   0.0000   0.0000 28094.49  4022.52  ?   ?   181.793   13.756 0.000000 13.75595 
1 1 1  -11   -8    9 o  224.388   10.692 41941.65  3887.96 42070.08  5536.04 41816.64  5461.52  220.939   15.562  220.416   15.387 0.5232697 21.88415 
1 1 1  -11   -8   10 o  133.308   5.2806 14502.62  1140.76 13963.22  1486.01 15276.60  1780.06  130.255   7.0664  135.930   8.1180 -5.675293 10.76276 
1 1 1  -11   -8   11 o   81.367   7.2138  5475.86  941.334  5237.33  1037.79  6583.11  2235.92   79.327   8.1909   85.961   16.652 -6.633751 18.55785 
1 1 1  -11   -8   12 o  108.763   8.9789  9824.14  1568.42  9824.14  1568.42   0.0000   0.0000  108.763   8.9789  ?   ?  0.000000 8.978914 
1 1 1  -11   -8   13 o   90.313   6.5954  6702.71  958.589  6588.46  1217.98  6888.67  1553.84   89.115   8.5386   90.525   10.806 -1.410446 13.77200 
1 1 1  -11   -8   14 o   84.603   5.5769  5861.87  760.317  4943.57  788.756 17911.87  2857.22   77.536   6.3327  145.988   12.189 -68.45163 13.73572 
1 1 1  -11   -8   15 o   17.750   7.4031   54.884  354.137   76.577  356.552 -1530.2910  3047.92   18.082   7.4753   42.532   19.504 -24.45008 20.88736 
1 1 1  -11   -8   16 o  109.694   7.4026  9955.38  1308.20 10646.12  2058.07  9487.09  1694.59  111.865   11.518  106.185   9.9645 5.679962 15.22976 
1 1 1  -11   -8   17 o   79.073   11.187  5349.92  1393.55  5601.43  1559.64  4354.15  3103.34   80.497   12.350   68.276   23.339 12.22083 26.40508 
1 1 1  -11   -8   18 o  181.446   10.522 27810.71  3080.64 27991.06  3880.60 27503.36  5065.94  179.775   13.417  173.555   18.288 6.220367 22.68144 
1 1 1  -11   -8   19 o   37.543   7.7798  1212.96  457.769  1281.23  503.401  886.807  1100.33   38.490   8.3137   35.952   13.668 2.538452 15.99758 
1 1 1  -11   -8   20 o  117.722   7.5004 11505.93  1423.40  9960.54  1748.79 14539.33  2450.09  108.446   10.066  130.230   11.736 -21.78347 15.46108 
1 1 1  -11   -7    1 o  120.499   5.9971 11849.08  1171.06 12282.57  1497.69 11167.09  1878.56  122.194   7.6010  115.813   10.111 6.380302 12.64927 
1 1 1  -11   -7    2 o   91.573   9.3853  6980.89  1373.07  6980.89  1373.07   0.0000   0.0000   91.573   9.3853  ?   ?  0.000000 9.385278 
1 1 1  -11   -7    3 o  116.282   6.2355 11070.83  1170.71 11331.19  1400.82 10467.79  2131.92  117.399   7.4010  111.508   11.986 5.891258 14.08701 
1 1 1  -11   -7    4 o  202.596   7.6809 33644.52  2521.73 34247.88  3117.67 32502.85  4288.57  203.807   9.4396  196.336   13.562 7.470688 16.52380 
1 1 1  -11   -7    5 o   98.374   6.5192  7941.10  1033.39  8921.76  1500.92  7057.27  1424.90  103.727   9.0189   91.990   9.7050 11.73701 13.24868 
1 1 1  -11   -7    6 o   92.322   7.5314  7029.46  1116.96  7285.20  1368.07  6518.17  1934.40   93.619   9.1339   86.953   14.220 6.666138 16.90045 
1 1 1  -11   -7    7 o   47.700   5.9846  1885.49  452.419  1821.53  633.536  1952.06  646.288   46.321   8.7609   48.021   8.6218 -1.700581 12.29177 
1 1 1  -11   -7    9 o  129.182   10.363 13928.07  2151.08 13928.07  2151.08   0.0000   0.0000  129.182   10.363  ?   ?  0.000000 10.36266 
1 1 1  -11   -7   10 o  210.384   10.052 36727.99  3426.96 37877.25  4678.46 35397.44  5033.96  211.114   13.750  202.844   15.430 8.269821 20.66749 
1 1 1  -11   -7   11 o   42.485   5.7832  1501.48  387.820  1843.77  464.005  708.167  706.389   47.071   6.2365   31.154   11.100 15.91655 12.73237 
1 1 1  -11   -7   12 o  175.885   7.6317 25441.28  2175.25 28566.49  2586.64 17892.79  4020.00  186.013   8.5810  142.062   17.857 43.95122 19.81132 
1 1 1  -11   -7   13 o  107.823   8.9823  9658.63  1555.20  9658.63  1555.20   0.0000   0.0000  107.823   8.9823  ?   ?  0.000000 8.982278 
1 1 1  -11   -7   14 o   77.409   6.8504  4939.87  850.463  6502.36  1107.57  2694.93  1327.58   88.697   7.7843   55.451   14.580 33.24561 16.52822 
1 1 1  -11   -7   15 o   69.175   6.1008  3938.13  676.902  3241.30  703.927 12494.27  2466.63   62.525   7.0717  121.477   12.719 -58.95226 14.55241 
1 1 1  -11   -7   16 o  236.425   8.3830 46153.56  3211.80 44422.26  3740.52 51012.22  6266.20  231.043   9.9904  242.174   16.058 -11.13075 18.91210 
1 1 1  -11   -7   17 o  121.811   7.9614 12313.19  1562.91 13942.24  2303.77 10924.11  2127.33  128.218   11.200  113.120   11.778 15.09782 16.25260 
1 1 1  -11   -7   18 o  178.845   10.702 26958.92  3087.54 29018.74  3919.51 23590.61  5012.14  183.712   13.255  160.119   19.734 23.59334 23.77210 
1 1 1  -11   -7   19 o  132.504   10.120 14907.49  2156.54 14403.31  2494.55 16398.95  4290.49  129.004   12.073  129.925   21.102 -0.9212036 24.31133 
1 1 1  -11   -7   20 o   40.485   8.7550  1420.14  557.672  1410.56  617.332  1462.65  1300.28   40.181   9.6102   42.374   15.064 -2.193375 17.86869 
1 1 1  -11   -7   21 o  127.823   7.4160 13552.27  1529.54 11230.26  1889.98 17959.75  2603.88  115.100   10.240  145.185   11.153 -30.08468 15.14036 
1 1 1  -11   -6    1 o   46.423   10.423  1849.83  764.912   0.0000   0.0000  1849.83  764.912  ?   ?    46.423   10.423 0.000000 10.42296 
1 1 1  -11   -6    2 o  323.467   20.042 91385.88 10453.89   0.0000   0.0000 91385.88 10453.89  ?   ?   323.467   20.042 0.000000 20.04176 
1 1 1  -11   -6    4 o  172.575   11.906 24882.46  3309.39 24882.46  3309.39   0.0000   0.0000  172.575   11.906  ?   ?  0.000000 11.90631 
1 1 1  -11   -6    5 o  102.978   5.0053  8633.44  835.276  8659.07  1171.46  8606.93  1191.31  102.648   7.0857  102.307   7.2322 0.3410339 10.12483 
1 1 1  -11   -6    6 o   44.709   6.3009  1663.54  443.854  1741.69  588.044  1560.05  676.649   45.375   8.3032   42.636   9.9712 2.738274 12.97570 
1 1 1  -11   -6    7 o   90.710   9.6465  6861.34  1396.25  6861.34  1396.25   0.0000   0.0000   90.710   9.6465  ?   ?  0.000000 9.646461 
1 1 1  -11   -6    8 o  156.763   8.3225 20243.79  2106.67 19852.18  2807.75 20748.21  3186.65  154.170   11.317  157.062   12.627 -2.892487 16.95643 
1 1 1  -11   -6    9 o  150.308   8.3052 18621.73  2015.11 18289.48  2631.73 19092.59  3132.95  147.997   11.053  150.399   12.982 -2.401840 17.04965 
1 1 1  -11   -6   10 o   65.069   9.4469  3566.37  967.033  3566.37  967.033   0.0000   0.0000   65.069   9.4469  ?   ?  0.000000 9.446928 
1 1 1  -11   -6   11 o  163.922   8.6529 22220.55  2290.41 22822.47  3076.16 21471.71  3431.10  164.832   11.590  158.887   13.452 5.944702 17.75623 
1 1 1  -11   -6   12 o   89.309   4.7663  6519.14  687.324  7081.30  895.849  5714.68  1071.65   92.866   5.9847   82.908   8.0790 9.958527 10.05413 
1 1 1  -11   -6   13 o   75.206   6.2869  4660.98  759.174  4396.87  954.491  5115.78  1252.51   72.582   8.2622   77.817   10.176 -5.234520 13.10787 
1 1 1  -11   -6   14 o  103.895   8.9239  8966.10  1487.88  8966.10  1487.88   0.0000   0.0000  103.895   8.9239  ?   ?  0.000000 8.923868 
1 1 1  -11   -6   15 o  113.584   5.6070 10522.77  1032.05 11705.10  1327.11  8713.59  1641.64  119.404   6.8878  102.161   10.046 17.24226 12.18038 
1 1 1  -11   -6   16 o  266.268   9.2885 58630.27  4007.96 58348.80  4713.89 59364.59  7614.07  264.559   10.995  260.122   18.177 4.437744 21.24376 
1 1 1  -11   -6   17 o  135.979   9.6108 15476.32  2104.17 14815.73  2494.74 17104.62  3916.76  131.979   11.789  137.819   17.964 -5.840408 21.48692 
1 1 1  -11   -6   18 o   39.373   14.641  1102.55  1247.62  1102.55  1247.62   0.0000   0.0000   39.373   14.641  ?   ?  0.000000 14.64138 
1 1 1  -11   -6   19 o   29.213   12.406  120.850  1022.87   34.797  1068.90  1055.93  3523.54   29.203   12.548   52.812   22.738 -23.60873 25.97061 
1 1 1  -11   -6   20 o   96.816   11.000  8098.46  1695.15   0.0000   0.0000  8098.46  1695.15  ?   ?    96.816   11.000 0.000000 10.99976 
1 1 1  -11   -6   21 o   17.826   7.9480 -170.2857  465.583 -217.8994  502.906  115.251  1231.55   18.226   8.1834   31.650   13.530 -13.42404 15.81242 
1 1 1  -11   -5    1 o  212.891   6.7467 37008.06  2327.57 37775.06  3293.46 36242.71  3289.91  214.282   9.4844  209.826   9.6754 4.455612 13.54871 
1 1 1  -11   -5    2 f  361.405   22.287 115037.80 12989.09   0.0000   0.0000 115037.80 12989.09  ?   ?   361.405   22.287 0.000000 22.28701 
1 1 1  -11   -5    3 o  157.040   11.056 20491.22  2795.72   0.0000   0.0000 20491.22  2795.72  ?   ?   157.040   11.056 0.000000 11.05628 
1 1 1  -11   -5    5 o   44.813   13.335  1704.72  1040.14  1704.72  1040.14   0.0000   0.0000   44.813   13.335  ?   ?  0.000000 13.33505 
1 1 1  -11   -5    6 o   43.386   11.429  1617.91  814.774  1617.91  814.774   0.0000   0.0000   43.386   11.429  ?   ?  0.000000 11.42926 
1 1 1  -11   -5    7 o   37.058   7.7268  1166.49  448.992  1473.43  719.932  971.115  574.381   41.420   10.662   33.951   9.8576 7.469173 14.52097 
1 1 1  -11   -5    8 o  162.265   6.3513 21504.25  1670.11 21969.03  2037.69 20553.07  2915.07  163.710   7.6808  156.820   11.552 6.889923 13.87248 
1 1 1  -11   -5    9 o  163.345   8.1414 21909.03  2155.08 20352.65  2903.32 23818.82  3216.10  155.998   11.567  168.700   11.839 -12.70204 16.55182 
1 1 1  -11   -5   10 o  120.538   5.8467 11856.94  1142.05 12062.13  1871.15 11735.12  1441.74  120.472   9.6658  119.419   7.4879 1.052757 12.22688 
1 1 1  -11   -5   11 o  101.704   7.4112  8528.52  1213.06  8532.00  1542.11  8522.86  1964.66  101.163   9.5186  100.165   12.366 0.9986725 15.60538 
1 1 1  -11   -5   12 o  205.178   9.8348 34929.44  3270.05 37726.86  4526.75 31876.51  4728.96  210.825   13.318  192.336   15.299 18.48936 20.28360 
1 1 1  -11   -5   13 o  128.841   5.3104 13552.25  1108.77 14291.25  1492.31 12641.58  1656.59  131.761   7.0143  123.499   8.3260 8.261772 10.88682 
1 1 1  -11   -5   14 o  173.045   8.3817 24694.45  2350.44 25121.64  3239.79 24219.76  3415.18  172.792   11.638  169.142   12.549 3.649597 17.11492 
1 1 1  -11   -5   15 o  101.564   6.3949  8465.27  1047.15  7414.40  1362.38  9982.37  1636.93   94.417   9.0137  109.590   9.3053 -15.17308 12.95510 
1 1 1  -11   -5   16 o  178.730   7.5380 26210.68  2183.29 21769.19  3460.70 29147.25  2813.97  160.221   13.453  187.888   9.2420 -27.66663 16.32185 
1 1 1  -11   -5   17 o  245.258   11.836 50686.81  4704.31 49756.39  6209.19 51940.53  7207.69  238.656   16.150  241.064   18.594 -2.407120 24.62849 
1 1 1  -11   -5   19 o  178.635   13.911 27754.39  3995.13 27754.39  3995.13   0.0000   0.0000  178.635   13.911  ?   ?  0.000000 13.91060 
1 1 1  -11   -5   20 o   84.094   4.9668  5815.03  673.861  6143.61  984.167  5525.02  924.588   85.792   7.1438   81.349   7.0843 4.443123 10.06089 
1 1 1  -11   -5   21 o   24.019   8.7998  395.998  447.770  455.832  486.417   63.718  1146.28   25.362   9.1899   30.268   12.999 -4.905396 15.91969 
1 1 1  -11   -4    1 o  154.567   5.4835 19447.43  1373.50 20143.93  1948.10 18759.01  1936.78  156.967   7.6586  151.226   7.9308 5.741791 11.02501 
1 1 1  -11   -4    2 o  190.563   6.2116 29597.74  1918.21 30040.33  2712.47 29154.95  2713.05  191.432   8.7437  188.556   8.8789 2.876144 12.46142 
1 1 1  -11   -4    3 o   62.942   7.3080  3278.89  731.533   0.0000   0.0000  3278.89  731.533  ?   ?    62.942   7.3080 0.000000 7.307971 
1 1 1  -11   -4    4 o  108.712   6.8088  9683.13  1193.46   0.0000   0.0000  9683.13  1193.46  ?   ?   108.712   6.8088 0.000000 6.808816 
1 1 1  -11   -4    5 o   56.361   12.947  2745.51  1157.59  2745.51  1157.59   0.0000   0.0000   56.361   12.947  ?   ?  0.000000 12.94672 
1 1 1  -11   -4    8 o  163.616   5.6977 21826.52  1510.72 22942.41  2087.46 20599.31  2189.11  167.318   7.6988  158.107   8.5761 9.210602 11.52475 
1 1 1  -11   -4    9 o   70.563   4.4782  4066.77  509.432  3645.67  604.913  5093.87  944.736   66.629   5.6558   78.498   7.5187 -11.86878 9.408500 
1 1 1  -11   -4   10 o  126.052   7.5069 13068.81  1526.50 13511.40  2032.77 12496.47  2311.60  127.482   9.9178  121.908   11.851 5.574402 15.45333 
1 1 1  -11   -4   11 o   69.654   7.4029  4021.15  822.812  3992.79  1023.03  4073.10  1384.65   68.940   9.4023   68.648   12.921 0.2925186 15.97984 
1 1 1  -11   -4   12 o  161.378   8.4648 21519.85  2205.97 21647.36  2976.09 21364.35  3286.35  160.545   11.516  158.790   12.882 1.754654 17.27905 
1 1 1  -11   -4   13 o   49.269   5.3875  2005.01  423.132  2209.17  496.568  1463.80  808.492   51.623   6.0505   41.187   11.612 10.43643 13.09411 
1 1 1  -11   -4   14 o   87.722   5.2070  6302.25  736.885  6349.52  873.994  6186.02  1370.39   87.862   6.1776   85.678   10.062 2.184532 11.80670 
1 1 1  -11   -4   15 o   67.641   6.8083  3783.85  736.152  3370.98  878.978  4753.77  1347.22   63.360   8.7981   74.665   11.504 -11.30534 14.48247 
1 1 1  -11   -4   16 o  153.308   8.5070 19404.25  2105.18 19922.83  2953.77 18868.90  3001.15  153.989   11.930  149.581   12.495 4.408066 17.27589 
1 1 1  -11   -4   17 o   53.111   7.5557  2364.67  631.967  2093.79  1649.89  2411.25  684.144   50.076   17.018   53.501   8.1483 -3.425182 18.86788 
1 1 1  -11   -4   18 o   97.685   5.3738  7830.42  847.419  7358.88  1385.69  8112.14  1071.05   93.533   9.2639   99.089   6.7096 -5.556183 11.43847 
1 1 1  -11   -4   19 o  170.650   13.244 25144.21  3633.74 25144.21  3633.74   0.0000   0.0000  170.650   13.244  ?   ?  0.000000 13.24366 
1 1 1  -11   -4   20 o  153.117   6.6824 19384.54  1658.10 20164.39  3040.17 19054.34  1978.22  152.058   12.447  150.893   8.1199 1.165085 14.86115 
1 1 1  -11   -4   21 o   35.660   9.1569  1107.77  531.905  1106.00  579.213  1117.34  1343.77   35.626   9.7492   39.652   15.097 -4.025349 17.97121 
1 1 1  -11   -4   22 o   55.869   5.7763  2590.05  515.424  2296.25  738.849  2868.57  719.379   51.654   9.1622   58.294   7.8116 -6.640007 12.04026 
1 1 1  -11   -3    1 o   86.407   7.1785  6134.06  996.058  6353.38  1259.53  5767.94  1627.40   87.611   8.9993   82.594   12.554 5.016655 15.44637 
1 1 1  -11   -3    2 o   23.528   8.8464  334.563  457.935  262.669  497.959  728.625  1165.82   23.222   9.0967   36.192   13.990 -12.96996 16.68774 
1 1 1  -11   -3    3 o  277.654   11.499 63635.32  5173.85 59182.12  7244.38 68271.46  7391.69  264.421   16.996  284.693   16.088 -20.27206 23.40272 
1 1 1  -11   -3    4 o  105.723   12.185  9366.58  2049.39   0.0000   0.0000  9366.58  2049.39  ?   ?   105.723   12.185 0.000000 12.18492 
1 1 1  -11   -3    5 o  137.717   11.860 15806.31  2620.92   0.0000   0.0000 15806.31  2620.92  ?   ?   137.717   11.860 0.000000 11.85955 
1 1 1  -11   -3    6 o   41.989   6.1094  1466.75  403.515  1800.33  520.026  961.964  639.697   46.419   7.1420   34.147   10.521 12.27270 12.71614 
1 1 1  -11   -3    9 o  189.269   6.2321 29249.34  1911.48 31202.15  2669.17 27193.57  2738.64  194.861   8.4527  181.405   9.3478 13.45651 12.60275 
1 1 1  -11   -3   10 o   99.852   5.2025  8145.38  838.914  8618.78  1022.02  7167.65  1468.78  102.551   6.1787   92.617   9.9417 9.934753 11.70526 
1 1 1  -11   -3   11 o   92.050   7.2551  6984.68  1073.47  7464.44  1363.07  6201.22  1741.87   94.760   8.9838   85.068   13.052 9.692146 15.84521 
1 1 1  -11   -3   12 o  141.245   7.9727 16455.47  1817.43 16337.70  2408.97 16611.06  2768.91  139.751   10.719  140.232   12.309 -0.4805145 16.32181 
1 1 1  -11   -3   13 o  128.118   10.438 13760.59  2148.33 13760.59  2148.33   0.0000   0.0000  128.118   10.438  ?   ?  0.000000 10.43822 
1 1 1  -11   -3   14 o  179.440   8.6453 26632.83  2513.95 26632.83  2513.95   0.0000   0.0000  179.440   8.6453  ?   ?  0.000000 8.645300 
1 1 1  -11   -3   15 o  138.669   7.2440 15825.48  1622.20 14649.05  2173.37 17305.29  2437.56  132.389   10.209  143.816   10.532 -11.42661 14.66821 
1 1 1  -11   -3   16 o  177.343   8.7494 25921.52  2514.46 28095.64  3465.16 23503.51  3654.35  183.055   11.743  166.364   13.676 16.69049 18.02585 
1 1 1  -11   -3   17 o  162.900   6.7820 21758.40  1790.32 22160.34  3248.50 21583.06  2145.57  161.705   12.493  161.598   8.2203 0.1078033 14.95530 
1 1 1  -11   -3   18 o  132.593   5.2253 14377.78  1122.77 14096.38  1602.85 14648.87  1573.23  130.406   7.6179  133.057   7.3245 -2.651031 10.56786 
1 1 1  -11   -3   19 o  143.797   7.6773 17142.11  1782.55 18124.65  2729.60 16411.51  2353.76  145.769   11.653  139.328   10.502 6.440689 15.68681 
1 1 1  -11   -3   20 o   61.607   11.061  3328.14  1063.71  3283.13  1463.27  3378.58  1549.03   59.536   15.134   60.177   15.714 -0.6417313 21.81674 
1 1 1  -11   -3   21 o  104.359   9.3954  9250.18  1571.88  9250.18  1571.88   0.0000   0.0000  104.359   9.3954  ?   ?  0.000000 9.395365 
1 1 1  -11   -3   22 o   89.094   5.2949  6529.69  761.034  6248.47  1091.22  6796.00  1061.91   86.362   7.8841   90.292   7.3204 -3.930756 10.75858 
1 1 1  -11   -2    1 o  112.524   4.9004 10291.25  893.574 10122.79  1232.37 10477.99  1297.55  111.224   6.8710  113.127   7.1141 -1.902672 9.890480 
1 1 1  -11   -2    2 o  169.752   8.0997 23548.22  2228.12 22642.46  3059.52 24571.10  3251.29  165.371   11.488  172.227   11.719 -6.856186 16.41055 
1 1 1  -11   -2    3 o  350.194   14.548 102163.00  8255.92 103233.30 11617.97 101071.10 11734.18  346.615   20.780  342.514   21.245 4.100739 29.71799 
1 1 1  -11   -2    4 o   89.372   6.9011  6552.33  991.737  5757.02  1225.25  8063.28  1688.81   83.312   9.2304   98.417   10.765 -15.10448 14.18011 
1 1 1  -11   -2    5 f  113.766   5.2753 10529.46  972.560 10071.72  1133.34 11808.18  1894.26  110.991   6.3273  119.485   9.8713 -8.495033 11.72511 
1 1 1  -11   -2    6 o  186.829   8.5839 28606.70  2598.87   0.0000   0.0000 28606.70  2598.87  ?   ?   186.829   8.5839 0.000000 8.583857 
1 1 1  -11   -2    7 o  171.020   11.647 24342.74  3208.78   0.0000   0.0000 24342.74  3208.78  ?   ?   171.020   11.647 0.000000 11.64746 
1 1 1  -11   -2    9 o   92.304   9.0864  7079.55  1341.53  7079.55  1341.53   0.0000   0.0000   92.304   9.0864  ?   ?  0.000000 9.086367 
1 1 1  -11   -2   10 o  110.525   5.9702  9999.55  1065.35 11403.53  1247.22  6210.71  2048.88  117.932   6.5519   84.297   15.572 33.63504 16.89440 
1 1 1  -11   -2   11 o  146.469   5.0988 17480.27  1210.23 16257.85  1634.22 18964.85  1800.95  140.689   7.1920  152.115   7.3059 -11.42624 10.25187 
1 1 1  -11   -2   13 o   93.261   6.2701  7150.70  942.105  6918.48  1421.50  7332.61  1258.09   90.781   9.8191   93.929   8.3524 -3.147270 12.89096 
1 1 1  -11   -2   14 f  102.337   5.0611  8547.75  839.324  8065.31  1003.72  9669.47  1530.50   99.020   6.2877  107.707   8.8468 -8.687737 10.85363 
1 1 1  -11   -2   15 o  182.421   8.6638 27492.45  2561.18 28104.11  3547.58 26826.58  3701.42  182.446   12.067  177.699   12.943 4.747086 17.69536 
1 1 1  -11   -2   16 o  106.908   6.9726  9402.82  1201.37  9808.62  1572.55  8834.00  1861.83  108.661   9.0118  102.313   11.424 6.347908 14.55094 
1 1 1  -11   -2   17 o  136.803   5.5499 15285.90  1230.38 15025.71  1761.34 15533.85  1719.44  134.798   8.1007  137.177   7.7667 -2.378647 11.22248 
1 1 1  -11   -2   18 o   79.770   5.3313  5228.96  685.203  4794.58  885.402  5877.56  1081.92   75.902   7.2880   83.875   8.0591 -7.973053 10.86572 
1 1 1  -11   -2   19 o   69.163   8.5405  4031.09  936.887   0.0000   0.0000  4031.09  936.887  ?   ?    69.163   8.5405 0.000000 8.540456 
1 1 1  -11   -2   20 o   79.781   5.3991  5249.55  693.924  4989.96  1087.36  5427.92  901.323   76.623   8.9243   80.671   6.9628 -4.048080 11.31919 
1 1 1  -11   -2   21 o   88.690   12.897  6989.23  1799.28   0.0000   0.0000  6989.23  1799.28  ?   ?    88.690   12.897 0.000000 12.89686 
1 1 1  -11   -2   22 o   66.389   7.5600  3703.18  798.845  5431.99  1756.34  3252.24  896.999   77.440   14.529   61.609   9.2717 15.83059 17.23549 
1 1 1  -11   -1    1 o  169.377   5.8229 23343.05  1598.28 22682.45  2233.51 24036.32  2288.08  166.609   8.2725  171.516   8.2321 -4.907227 11.67054 
1 1 1  -11   -1    2 o  140.537   11.943 16399.15  2694.26   0.0000   0.0000 16399.15  2694.26  ?   ?   140.537   11.943 0.000000 11.94339 
1 1 1  -11   -1    3 o  289.295   8.4355 68430.73  3954.66 68369.33  5561.94 68493.50  5624.04  287.870   11.923  288.077   12.047 -0.2072144 16.94943 
1 1 1  -11   -1    4 o  158.273   7.9925 20521.20  2043.34 21216.54  2808.61 19739.31  2978.29  160.203   10.883  154.163   12.016 6.039902 16.21214 
1 1 1  -11   -1    5 o  149.841   7.6667 18390.03  1855.41 17994.31  2534.08 18847.33  2724.10  147.475   10.676  150.784   11.229 -3.309158 15.49375 
1 1 1  -11   -1    6 o  117.148   4.2320 11150.02  803.412  9428.00  1084.18 13247.33  1196.50  107.370   6.2582  127.540   5.7891 -20.17001 8.525169 
1 1 1  -11   -1    7 o   64.710   6.8899  3457.31  711.396   0.0000   0.0000  3457.31  711.396  ?   ?    64.710   6.8899 0.000000 6.889924 
1 1 1  -11   -1    8 o  102.053   9.1046  8629.83  1489.91   0.0000   0.0000  8629.83  1489.91  ?   ?   102.053   9.1046 0.000000 9.104629 
1 1 1  -11   -1    9 o   93.659   8.9330  7281.38  1339.39   0.0000   0.0000  7281.38  1339.39  ?   ?    93.659   8.9330 0.000000 8.933028 
1 1 1  -11   -1   10 o  170.893   11.914 24475.15  3278.72 24475.15  3278.72   0.0000   0.0000  170.893   11.914  ?   ?  0.000000 11.91379 
1 1 1  -11   -1   11 o  269.356   11.540 60499.13  5037.05 60499.13  5037.05   0.0000   0.0000  269.356   11.540  ?   ?  0.000000 11.53965 
1 1 1  -11   -1   12 f   93.968   9.3025  7367.00  1397.95   0.0000   0.0000  7367.00  1397.95  ?   ?    93.968   9.3025 0.000000 9.302472 
1 1 1  -11   -1   13 o  135.083   10.558 15304.55  2292.86 15304.55  2292.86   0.0000   0.0000  135.083   10.558  ?   ?  0.000000 10.55820 
1 1 1  -11   -1   14 o  102.457   4.2008  8549.50  697.483  8793.46  998.501  8317.02  974.710  103.470   5.9804  100.613   6.0055 2.857346 8.475381 
1 1 1  -11   -1   15 o  309.840   13.415 81544.48  6735.52 84676.47  9468.88 78336.49  9583.09  308.177   19.054  294.757   20.184 13.41989 27.75672 
1 1 1  -11   -1   16 o   51.990   7.3904  2260.85  605.130  2133.48  716.416  2577.99  1130.45   50.077   9.1660   54.293   13.017 -4.216232 15.92053 
1 1 1  -11   -1   17 o   73.143   5.5298  4394.58  650.606  3668.54  854.453  5396.28  1003.64   66.233   8.1316   80.601   7.7806 -14.36733 11.25439 
1 1 1  -11   -1   18 o   70.150   4.8739  4039.91  550.619  3922.60  782.362  4155.04  775.074   68.607   7.1416   70.707   6.8503 -2.099617 9.895885 
1 1 1  -11   -1   19 o  149.163   10.837 18888.27  2601.60   0.0000   0.0000 18888.27  2601.60  ?   ?   149.163   10.837 0.000000 10.83676 
1 1 1  -11   -1   20 o  107.509   6.4676  9586.46  1121.55  9010.78  1591.31 10154.68  1580.97  102.771   9.6686  109.510   8.9880 -6.739143 13.20097 
1 1 1  -11   -1   21 o   57.123   9.5571  2825.74  853.437  2825.74  853.437   0.0000   0.0000   57.123   9.5571  ?   ?  0.000000 9.557121 
1 1 1  -11   -1   22 o   93.672   7.7395  7347.05  1164.32  9333.33  2382.15  6723.60  1334.59  101.603   14.912   88.901   9.4067 12.70217 17.63073 
1 1 1  -11    0    1 o  161.098   11.119 21439.87  2885.03   0.0000   0.0000 21439.87  2885.03  ?   ?   161.098   11.119 0.000000 11.11914 
1 1 1  -11    0    2 o  144.139   5.6114 16899.21  1310.72 20237.73  1813.15 13244.88  1896.97  157.553   7.1015  126.853   9.2926 30.70038 11.69549 
1 1 1  -11    0    3 o  136.543   4.7233 15149.16  1045.12 13349.52  1400.77 17408.88  1569.65  127.807   6.7876  146.173   6.6264 -18.36587 9.485796 
1 1 1  -11    0    4 o  197.436   6.0180 31736.62  1925.48 28853.17  2658.68 34917.18  2792.30  187.757   8.7380  206.640   8.3386 -18.88258 12.07828 
1 1 1  -11    0    5 o  112.410   6.7965 10341.92  1232.24 10356.13  1664.54 10324.70  1832.91  112.012   9.2529  111.611   10.248 0.4014816 13.80746 
1 1 1  -11    0    6 o   85.002   6.4648  5925.19  883.843  5776.30  1165.87  6126.39  1355.29   83.508   8.7449   85.764   9.9355 -2.256012 13.23589 
1 1 1  -11    0    7 o   80.069   4.3275  5225.95  559.429  5328.28  741.559  5090.80  852.244   80.675   5.7091   78.684   6.7491 1.991127 8.839931 
1 1 1  -11    0    8 o  141.430   10.377 16609.58  2361.71   0.0000   0.0000 16609.58  2361.71  ?   ?   141.430   10.377 0.000000 10.37694 
1 1 1  -11    0    9 o   44.572   10.393  1708.30  736.843   0.0000   0.0000  1708.30  736.843  ?   ?    44.572   10.393 0.000000 10.39271 
1 1 1  -11    0   10 o  137.080   10.362 15657.22  2284.91   0.0000   0.0000 15657.22  2284.91  ?   ?   137.080   10.362 0.000000 10.36233 
1 1 1  -11    0   11 f  119.732   6.2870 11749.62  1215.59 11749.62  1215.59   0.0000   0.0000  119.732   6.2870  ?   ?  0.000000 6.287009 
1 1 1  -11    0   12 o   51.117   6.1334  2166.20  497.923  2166.20  497.923   0.0000   0.0000   51.117   6.1334  ?   ?  0.000000 6.133366 
1 1 1  -11    0   13 o  134.990   6.5361 14936.59  1429.80 18930.19  2132.23 11673.63  1927.34  151.046   8.7484  117.976   10.181 33.07056 13.42330 
1 1 1  -11    0   14 o   49.816   4.8363  2043.47  385.512  1741.41  612.375  2241.78  496.172   45.136   8.6874   51.988   5.9996 -6.851345 10.55778 
1 1 1  -11    0   15 o  221.734   9.5671 40820.37  3437.69 37225.13  4762.91 44729.95  4966.76  208.354   14.191  229.109   13.436 -20.75499 19.54266 
1 1 1  -11    0   16 f  131.410   7.3295 14215.99  1554.63 13611.09  2048.73 15037.13  2386.99  127.719   9.9778  133.828   11.107 -6.109016 14.93040 
1 1 1  -11    0   17 o   40.529   6.6850  1381.94  423.749  1115.46  578.959  1689.40  621.883   36.013   9.7023   44.407   8.9510 -8.393372 13.20057 
1 1 1  -11    0   18 o   15.777   6.6904   13.171  296.836 -14.4115  438.797   36.444  403.057   18.745   8.0465   18.541   7.8256 0.2036324 11.22434 
1 1 1  -11    0   19 o   77.043   7.2094  4945.26  889.633  5886.46  1737.01  4610.58  1035.80   81.509   13.632   73.862   8.8286 7.647308 16.24111 
1 1 1  -11    0   20 o  161.622   5.6662 21516.10  1484.04 21407.41  2106.35 21623.24  2091.24  159.630   8.1699  160.710   8.0298 -1.079224 11.45536 
1 1 1  -11    0   21 o   38.747   15.626  858.259  1511.58   0.0000   0.0000  858.259  1511.58  ?   ?    38.747   15.626 0.000000 15.62571 
1 1 1  -11    0   22 f   89.612   8.0348  6753.68  1154.40  5802.45  2301.01  7073.63  1334.50   77.239   18.605   91.243   9.1486 -14.00407 20.73234 
1 1 1  -11    1    1 o  183.116   8.1888 27390.96  2429.98 26100.10  3402.07 28735.44  3472.00  177.579   11.891  186.474   11.546 -8.895172 16.57446 
1 1 1  -11    1    2 o  108.528   4.1947  9564.42  737.742  8090.22  968.662 11600.63  1138.43   99.519   6.0349  119.398   5.8837 -19.87981 8.428392 
1 1 1  -11    1    3 o  135.359   5.2268 14897.79  1146.52 15628.32  1557.97 14034.81  1693.33  138.277   6.9752  130.830   8.0257 7.446747 10.63317 
1 1 1  -11    1    4 o  184.062   6.1871 27592.55  1845.48 28461.41  2562.63 26656.51  2659.88  186.517   8.4784  180.142   9.1415 6.374756 12.46791 
1 1 1  -11    1    5 o  101.414   5.4657  8393.21  894.934  7725.58  1409.27  8844.40  1158.51   96.658   9.1043  103.894   6.9207 -7.235970 11.43612 
1 1 1  -11    1    6 o  175.374   8.5107 25203.55  2418.74 26717.18  3352.65 23560.64  3492.89  179.355   11.597  167.874   12.939 11.48027 17.37572 
1 1 1  -11    1    8 o  147.186   6.0658 17675.46  1446.81 18343.36  1766.94 16316.47  2520.40  149.714   7.2829  139.836   11.217 9.877518 13.37366 
1 1 1  -11    1    9 o   96.768   5.7215  7664.71  893.229  6134.27  1203.95  9538.60  1332.20   85.906   8.7713  107.580   7.6923 -21.67482 11.66651 
1 1 1  -11    1   10 o  126.108   6.9944 13062.67  1423.78   0.0000   0.0000 13062.67  1423.78  ?   ?   126.108   6.9944 0.000000 6.994398 
1 1 1  -11    1   11 o  133.353   7.2259 14622.87  1555.70   0.0000   0.0000 14622.87  1555.70  ?   ?   133.353   7.2259 0.000000 7.225921 
1 1 1  -11    1   12 o   92.055   4.8935  6926.90  727.372  6807.53  878.912  7186.36  1295.77   91.057   5.9897   92.907   8.7080 -1.850021 10.56909 
1 1 1  -11    1   13 o   98.700   9.6853  8175.46  1529.17  8175.46  1529.17   0.0000   0.0000   98.700   9.6853  ?   ?  0.000000 9.685260 
1 1 1  -11    1   14 o   41.216   5.1349  1408.35  335.532  1254.86  442.718  1615.52  514.319   38.419   7.3792   43.687   7.5371 -5.268066 10.54801 
1 1 1  -11    1   15 o   57.845   7.0622  2786.18  648.260  3098.73  778.414  2078.84  1171.03   60.805   8.1013   48.752   14.052 12.05318 16.22022 
1 1 1  -11    1   16 o  131.238   7.6842 14207.00  1627.10 14859.16  2148.92 13330.75  2490.92  133.417   10.012  125.335   12.428 8.081779 15.95920 
1 1 1  -11    1   17 o   76.360   5.0518  4782.28  621.594  4401.15  876.364  5168.14  881.795   72.689   7.5499   78.979   6.9608 -6.290428 10.26910 
1 1 1  -11    1   18 o   94.970   5.4824  7417.16  840.153  7142.03  1084.87  7829.41  1327.97   92.665   7.2831   96.580   8.5740 -3.914948 11.24976 
1 1 1  -11    1   19 f  109.020   7.4251  9891.43  1303.98 10314.66  2208.63  9664.97  1615.61  108.627   12.792  106.907   9.4219 1.720062 15.88720 
1 1 1  -11    1   20 o  128.151   7.9415 13817.81  1641.10 13291.41  2643.99 14147.71  2093.09  121.422   13.675  128.195   10.158 -6.773926 17.03548 
1 1 1  -11    1   21 o   79.661   7.2280  5310.81  922.932  5169.47  1142.57  5576.21  1565.62   77.814   9.2415   79.222   12.618 -1.407341 15.64064 
1 1 1  -11    2    1 o   83.007   5.4390  5627.25  727.575  4631.31  967.209  6925.38  1104.25   74.869   8.1011   91.830   7.4855 -16.96085 11.02999 
1 1 1  -11    2    2 o  205.379   9.1524 34544.81  3046.13 35753.98  4280.26 33303.93  4336.04  207.527   12.790  200.007   13.456 7.519913 18.56473 
1 1 1  -11    2    3 f  168.764   5.3924 23166.72  1474.73 21110.22  2031.86 25456.10  2143.82  160.760   7.7993  176.589   7.4915 -15.82869 10.81445 
1 1 1  -11    2    4 o  153.219   6.3451 19129.46  1575.45 20503.38  2653.87 18381.79  1957.74  157.537   10.455  149.717   8.0993 7.819824 13.22501 
1 1 1  -11    2    5 o   65.734   7.9074  3583.54  825.421   0.0000   0.0000  3583.54  825.421  ?   ?    65.734   7.9074 0.000000 7.907393 
1 1 1  -11    2    7 o  120.977   6.1773 11970.95  1207.01 14440.46  1769.34  9821.31  1650.77  132.429   8.2863  108.829   9.4541 23.59998 12.57154 
1 1 1  -11    2    8 o  116.181   4.6913 10984.81  883.246 10686.85  1252.40 11279.65  1245.82  114.124   6.8028  117.304   6.5803 -3.179619 9.464572 
1 1 1  -11    2    9 o  106.926   6.4354  9379.15  1109.90 10892.35  1541.19  7748.85  1599.71  114.799   8.3414   96.149   10.434 18.64938 13.35871 
1 1 1  -11    2   10 o   86.761   6.0541  6178.77  845.852  6995.44  1157.82  5244.00  1238.70   91.960   7.8444   79.007   9.8917 12.95268 12.62460 
1 1 1  -11    2   11 o  121.124   6.1718 12025.77  1207.41 15294.96  1803.01  9367.69  1625.78  136.063   8.2157  105.967   9.5708 30.09593 12.61339 
1 1 1  -11    2   12 o   82.834   6.1246  5645.21  816.311   0.0000   0.0000  5645.21  816.311  ?   ?    82.834   6.1246 0.000000 6.124647 
1 1 1  -11    2   13 o   99.381   8.6263  8239.50  1375.48   0.0000   0.0000  8239.50  1375.48  ?   ?    99.381   8.6263 0.000000 8.626314 
1 1 1  -11    2   14 o   20.180   7.2941  280.470  306.159  280.470  306.159   0.0000   0.0000   20.180   7.2941  ?   ?  0.000000 7.294131 
1 1 1  -11    2   15 o   63.070   8.6588  3343.33  861.635  3343.33  861.635   0.0000   0.0000   63.070   8.6588  ?   ?  0.000000 8.658809 
1 1 1  -11    2   16 f  112.931   7.1873 10514.59  1308.49  8929.84  1629.51 13391.49  2195.52  103.234   9.8603  126.200   10.841 -22.96564 14.65432 
1 1 1  -11    2   17 o  113.526   5.2749 10544.52  970.431 10619.24  1377.72 10470.95  1367.13  113.117   7.5594  112.323   7.5547 0.7939072 10.68729 
1 1 1  -11    2   18 o  182.361   8.9450 27799.04  2643.43 27554.79  3898.03 28007.02  3596.86  177.568   13.651  180.171   12.395 -2.602249 18.43839 
1 1 1  -11    2   19 o  132.974   7.5926 14749.49  1629.33 15277.12  2512.63 14366.64  2140.33  132.713   11.806  129.714   10.266 2.999512 15.64551 
1 1 1  -11    2   20 o   35.717   8.7523  1120.05  502.626  1289.22  576.196  581.593  1027.99   38.206   9.3763   32.298   12.935 5.908524 15.97575 
1 1 1  -11    2   21 o   46.136   9.1454  1851.05  659.593  2171.03  773.649  999.431  1262.12   49.799   9.9349   37.933   14.586 11.86646 17.64812 
1 1 1  -11    3    1 o  111.039   5.3171 10027.69  956.763 10826.80  1162.73  8352.04  1683.71  115.129   6.2556  100.270   10.519 14.85850 12.23816 
1 1 1  -11    3    2 o  184.110   8.2952 27722.45  2474.93 27110.19  3472.89 28354.27  3527.92  180.806   11.920  184.956   11.833 -4.149719 16.79544 
1 1 1  -11    3    3 o   98.483   7.1225  7955.58  1129.04   0.0000   0.0000  7955.58  1129.04  ?   ?    98.483   7.1225 0.000000 7.122494 
1 1 1  -11    3    4 o   93.797   5.0883  7177.35  770.541  7848.94  943.328  5830.86  1335.71   97.980   5.9696   83.621   10.059 14.35842 11.69673 
1 1 1  -11    3    5 o   81.974   6.1846  5509.17  815.510  5524.36  1161.85  5494.42  1144.94   81.574   8.9352   81.373   8.8239 0.2007446 12.55786 
1 1 1  -11    3    6 o   67.986   5.5876  3790.90  610.156  4970.73  961.538  2995.55  789.467   77.537   7.7565   59.875   8.3647 17.66140 11.40757 
1 1 1  -11    3    7 o   45.723   5.3908  1726.69  391.758  3705.55  678.135  735.462  479.949   67.078   6.3128   29.826   9.1000 37.25138 11.07522 
1 1 1  -11    3    8 o   81.463   4.0257  5395.47  531.450  5262.99  744.857  5532.86  758.498   80.109   5.7764   82.154   5.7332 -2.045296 8.138606 
1 1 1  -11    3    9 o  102.936   5.9762  8682.66  992.599  7556.18  1355.81  9983.82  1457.15   95.338   8.8777  109.872   8.2440 -14.53397 12.11515 
1 1 1  -11    3   10 o  107.159   6.1164  9416.00  1057.74  8776.44  1494.38 10058.13  1497.37  102.708   9.0717  110.186   8.4502 -7.477913 12.39768 
1 1 1  -11    3   11 o  245.738   8.5658 49847.34  3411.13 48194.00  4187.05 53110.47  5882.24  240.359   10.750  248.924   14.647 -8.564850 18.16803 
1 1 1  -11    3   12 o  161.676   5.1996 21344.61  1362.29 22148.41  1936.59 20557.23  1916.70  164.084   7.2831  158.013   7.4852 6.070801 10.44375 
1 1 1  -11    3   13 o   56.577   7.8768  2692.10  702.585   0.0000   0.0000  2692.10  702.585  ?   ?    56.577   7.8768 0.000000 7.876790 
1 1 1  -11    3   14 o   56.760   5.9957  2666.32  543.151   0.0000   0.0000  2666.32  543.151  ?   ?    56.760   5.9957 0.000000 5.995726 
1 1 1  -11    3   15 o   89.153   6.7675  6552.79  970.439  5846.55  1177.75  8046.23  1712.67   83.669   8.8191   97.563   11.026 -13.89359 14.11919 
1 1 1  -11    3   16 o   59.851   12.474  3136.85  1170.62  3136.85  1170.62   0.0000   0.0000   59.851   12.474  ?   ?  0.000000 12.47390 
1 1 1  -11    3   17 o   48.804   5.8428  1982.59  452.907  2096.35  612.052  1844.92  673.341   49.700   7.8609   46.167   9.3211 3.532108 12.19332 
1 1 1  -11    3   18 o  160.176   8.3771 21437.35  2166.89 20948.31  3244.22 21831.26  2911.59  155.068   13.031  159.675   11.326 -4.607208 17.26493 
1 1 1  -11    3   19 o   57.248   5.7514  2728.21  526.354  2614.30  711.333  2866.06  782.498   55.286   8.1872   57.778   8.6210 -2.492626 11.88917 
1 1 1  -11    3   20 o   52.008   7.8046  2310.55  637.475  2507.72  768.689  1876.30  1140.79   53.742   9.1545   45.318   14.064 8.423405 16.78121 
1 1 1  -11    3   21 o   48.630   9.3554  2060.74  710.493  1518.49  804.305  3986.97  1515.92   41.256   11.565   65.599   14.632 -24.34299 18.65068 
1 1 1  -11    4    1 o  151.741   7.6501 18859.38  1875.10 18260.78  2565.17 19546.28  2747.83  148.536   10.729  153.584   11.116 -5.048035 15.44891 
1 1 1  -11    4    2 o  110.680   9.1588 10115.14  1627.97   0.0000   0.0000 10115.14  1627.97  ?   ?   110.680   9.1588 0.000000 9.158826 
1 1 1  -11    4    3 o   57.192   5.3823  2685.47  492.969  1846.76  632.353  3984.93  787.110   46.745   8.6668   69.506   7.0873 -22.76023 11.19563 
1 1 1  -11    4    4 o   74.604   4.0310  4535.01  485.529  4416.87  688.582  4651.83  684.718   73.397   5.8375   75.363   5.6476 -1.966141 8.122317 
1 1 1  -11    4    5 o   96.797   4.4670  7618.90  700.696  7115.30  991.664  8121.02  990.205   93.117   6.6148   99.588   6.1660 -6.471588 9.042914 
1 1 1  -11    4    6 o  190.019   8.7164 29685.71  2684.05 28660.74  3833.54 30671.31  3759.19  184.728   12.887  191.482   12.178 -6.753601 17.73040 
1 1 1  -11    4    7 o  155.992   7.5279 19950.54  1902.96 20566.96  2751.77 19385.56  2634.46  157.037   10.880  152.500   10.729 4.537308 15.28009 
1 1 1  -11    4    8 o  132.197   4.7269 14231.15  1012.64 13976.50  1429.89 14487.37  1434.30  130.494   6.7851  133.057   6.6519 -2.563324 9.501868 
1 1 1  -11    4    9 o   76.779   5.8581  4842.14  723.378  4498.59  936.487  5350.34  1139.01   73.552   7.9852   80.048   8.9329 -6.495667 11.98166 
1 1 1  -11    4   10 o  196.729   7.3950 31786.38  2357.56 28734.31  2891.78 37835.52  4071.14  185.947   9.6297  212.086   11.893 -26.13863 15.30302 
1 1 1  -11    4   11 o  118.692   5.3964 11507.67  1037.95 11584.42  1769.23 11467.39  1281.70  117.800   9.3446  118.037   6.7285 -0.2361984 11.51495 
1 1 1  -11    4   12 o   35.008   5.6593  1027.75  310.103  1491.45  683.940  907.754  347.921   41.430   10.245   32.647   6.7972 8.782822 12.29436 
1 1 1  -11    4   13 o   68.445   6.2389  3873.40  684.406  2727.57  1057.67  4698.80  897.683   55.767   12.055   75.137   7.4715 -19.37071 14.18259 
1 1 1  -11    4   14 o   71.594   7.0977  4249.92  812.619  3971.86  1115.79  4563.99  1185.84   68.299   10.410   73.355   10.256 -5.056473 14.61384 
1 1 1  -11    4   15 o  149.640   11.670 18912.49  2807.64   0.0000   0.0000 18912.49  2807.64  ?   ?   149.640   11.670 0.000000 11.67038 
1 1 1  -11    4   16 o   69.300   5.0350  3946.11  561.575  4634.92  953.528  3580.31  694.870   74.387   8.0378   65.651   6.6219 8.736816 10.41422 
1 1 1  -11    4   17 o  106.545   9.2826  9594.41  1586.72  9594.41  1586.72   0.0000   0.0000  106.545   9.2826  ?   ?  0.000000 9.282636 
1 1 1  -11    4   18 o   41.151   15.590  1253.41  1428.39  1253.41  1428.39   0.0000   0.0000   41.151   15.590  ?   ?  0.000000 15.58958 
1 1 1  -11    4   19 o   46.960   8.0480  1902.96  590.420  1862.86  675.458  2032.81  1215.51   45.997   9.3796   46.729   14.520 -0.7321205 17.28613 
1 1 1  -11    4   20 o   68.309   8.0216  3955.21  871.050  3976.78  1065.54  3911.75  1512.34   67.693   10.016   64.836   14.729 2.857628 17.81171 
1 1 1  -11    5    1 o  166.219   5.8744 22509.73  1582.35 25715.42  2200.31 19075.99  2277.23  177.322   7.6571  152.124   9.2819 25.19820 12.03264 
1 1 1  -11    5    2 o  285.098   12.214 67481.38  5642.78 75506.09  7965.68 59398.31  7994.60  298.198   16.549  262.545   18.917 35.65326 25.13422 
1 1 1  -11    5    3 o  150.007   7.6280 18462.88  1848.18 22583.39  2595.38 14223.83  2632.45  165.322   9.7305  130.139   12.642 35.18268 15.95304 
1 1 1  -11    5    4 o   91.451   3.9970  6796.39  592.343  6912.76  843.536  6683.18  831.983   91.919   5.6909   90.371   5.7104 1.547836 8.061959 
1 1 1  -11    5    5 o  131.112   4.5347 13985.33  963.496 14029.89  1370.62 13941.80  1354.70  131.049   6.4540  130.646   6.3987 0.4029236 9.088253 
1 1 1  -11    5    6 o   39.267   6.7148  1295.72  411.925  2273.55  811.087  955.846  478.185   51.580   10.065   33.465   8.7271 18.11578 13.32155 
1 1 1  -11    5    7 o   74.514   6.2668  4569.81  749.698  4097.46  1191.84  4879.08  964.386   69.403   10.961   76.680   7.8727 -7.276718 13.49523 
1 1 1  -11    5    8 o   92.225   4.3225  6921.97  646.021  6660.17  918.167  7178.64  909.123   90.023   6.3341   93.538   6.0298 -3.514359 8.745238 
1 1 1  -11    5    9 f  290.094   12.516 70835.82  5883.72 74953.15  8291.82 66660.34  8350.17  292.753   17.559  274.460   18.889 18.29221 25.78998 
1 1 1  -11    5   10 o   51.816   6.3429  2231.15  521.481  1882.01  785.953  2505.74  697.003   46.591   10.643   54.553   8.1328 -7.962181 13.39462 
1 1 1  -11    5   11 o  172.909   5.8892 24484.18  1650.17 22781.11  2325.01 26212.92  2342.47  165.544   8.6972  178.063   8.1179 -12.51903 11.89712 
1 1 1  -11    5   12 o   33.716   7.0075  969.458  370.378  507.045  658.958  1183.01  447.807   28.161   10.607   37.196   7.6834 -9.035435 13.09773 
1 1 1  -11    5   13 o   41.242   7.9659  1449.27  513.120   0.0000   0.0000  1449.27  513.120  ?   ?    41.242   7.9659 0.000000 7.965883 
1 1 1  -11    5   14 o   84.026   6.3855  5816.10  862.989  5052.67  1128.80  6890.03  1338.80   77.593   9.1533   90.738   9.2335 -13.14443 13.00156 
1 1 1  -11    5   15 o   18.703   8.0901 -45.9689  450.257   68.692  515.035 -417.7184  927.374   21.165   8.8849   24.485   11.042 -3.319878 14.17313 
1 1 1  -11    5   16 o  152.922   7.9854 19501.04  1972.03   0.0000   0.0000 19501.04  1972.03  ?   ?   152.922   7.9854 0.000000 7.985388 
1 1 1  -11    5   17 o  105.903   7.2143  9330.49  1230.73   0.0000   0.0000  9330.49  1230.73  ?   ?   105.903   7.2143 0.000000 7.214261 
1 1 1  -11    5   19 o  120.427   10.079 12534.89  1948.83 12534.89  1948.83   0.0000   0.0000  120.427   10.079  ?   ?  0.000000 10.07878 
1 1 1  -11    6    1 o  231.779   8.2884 44063.30  3113.15 45086.08  3809.70 42007.69  5400.96  233.785   10.056  222.781   15.048 11.00436 18.09904 
1 1 1  -11    6    2 o  150.357   7.1890 18493.60  1751.65 17487.03  2448.05 19549.60  2507.43  145.081   10.483  153.559   10.133 -8.477341 14.58000 
1 1 1  -11    6    3 o   90.441   5.9521  6701.51  867.474  6666.25  1175.40  6743.70  1285.58   89.767   8.1694   90.114   8.9206 -0.3473358 12.09611 
1 1 1  -11    6    4 o   92.880   4.3249  7016.81  650.958  6608.90  923.440  7419.73  917.774   89.715   6.3935   95.160   5.9819 -5.444405 8.755563 
1 1 1  -11    6    5 o  159.557   5.2390 20751.30  1354.63 21551.83  1923.95 19964.30  1907.62  162.148   7.3220  156.005   7.5456 6.141998 10.51419 
1 1 1  -11    6    6 o   96.563   6.1773  7651.30  961.570  8137.33  1455.11  7274.52  1281.17   98.865   9.1875   93.607   8.5399 5.257858 12.54347 
1 1 1  -11    6    7 o  107.893   6.6176  9564.85  1151.46  8350.03  1687.26 10623.81  1575.31   99.675   10.609  113.191   8.6537 -13.51520 13.69060 
1 1 1  -11    6    8 o  114.052   5.4448 10617.94  1006.32  9668.94  1799.02 11050.09  1214.02  107.306   10.479  115.996   6.4844 -8.690178 12.32336 
1 1 1  -11    6    9 o  158.747   11.314 21235.45  2891.49   0.0000   0.0000 21235.45  2891.49  ?   ?   158.747   11.314 0.000000 11.31385 
1 1 1  -11    6   10 f  214.610   9.7862 38419.88  3403.47 41925.34  4783.02 34824.42  4844.02  221.085   13.414  199.997   15.057 21.08763 20.16492 
1 1 1  -11    6   11 o  101.568   6.3899  8504.20  1046.38  8504.20  1046.38   0.0000   0.0000  101.568   6.3899  ?   ?  0.000000 6.389919 
1 1 1  -11    6   12 o  159.292   11.256 21458.84  2886.84   0.0000   0.0000 21458.84  2886.84  ?   ?   159.292   11.256 0.000000 11.25582 
1 1 1  -11    6   13 o   68.408   4.7957  3834.18  528.278  3312.20  829.688  4190.08  685.100   62.815   8.3581   71.317   5.9833 -8.501553 10.27901 
1 1 1  -11    6   14 o   30.683   10.230  750.305  596.118  550.961  706.278  1244.05  1111.54   29.250   10.989   39.826   13.949 -10.57607 17.75778 
1 1 1  -11    6   15 o   79.569   5.2347  5207.32  671.219  5516.40  1112.83  5030.58  841.529   80.913   8.6198   77.821   6.7394 3.091095 10.94167 
1 1 1  -11    6   16 o  133.516   5.3201 14621.82  1151.09 14346.31  1649.11 14883.60  1607.48  131.128   7.7957  133.736   7.4467 -2.608231 10.78089 
1 1 1  -11    6   17 o   40.427   8.9575  1427.51  571.398  1480.01  1334.92  1415.74  632.245   42.293   15.239   40.076   9.8136 2.217201 18.12580 
1 1 1  -11    6   19 o   30.464   9.9603  774.588  566.162  1005.54  656.469  104.105  1118.53   34.129   10.682   29.836   12.828 4.293684 16.69307 
1 1 1  -11    7    1 o  191.215   7.1119 29926.47  2203.74 28647.52  2705.32 32449.00  3799.36  186.538   8.9494  196.980   11.959 -10.44182 14.93683 
1 1 1  -11    7    2 o  161.363   7.4916 21343.63  1959.01 19907.66  2738.40 22848.86  2803.67  154.451   11.013  165.733   10.493 -11.28201 15.21161 
1 1 1  -11    7    3 o   71.360   8.7202  4252.67  987.423   0.0000   0.0000  4252.67  987.423  ?   ?    71.360   8.7202 0.000000 8.720151 
1 1 1  -11    7    4 o   65.564   4.9276  3521.52  519.726  3223.51  996.850  3632.76  609.055   61.555   10.361   66.476   5.7091 -4.920414 11.83007 
1 1 1  -11    7    5 o   81.544   4.9051  5437.12  645.165  5711.45  1206.19  5327.18  763.573   82.682   9.1559   80.550   5.8905 2.131844 10.88703 
1 1 1  -11    7    6 o  159.728   7.8198 20978.36  2024.11 20135.90  2911.79 21766.12  2815.68  154.702   11.701  161.291   10.835 -6.588745 15.94759 
1 1 1  -11    7    7 o  123.224   5.5573 12401.00  1109.74 12997.12  1364.74 11237.55  1906.58  125.749   6.7215  115.789   10.267 9.960007 12.27180 
1 1 1  -11    7    8 o   71.264   6.0896  4187.45  696.501  4830.31  927.883  3357.71  1054.16   76.227   7.6134   62.546   10.790 13.68074 13.20583 
1 1 1  -11    7    9 o   60.771   7.9850  3101.01  767.341  3101.01  767.341   0.0000   0.0000   60.771   7.9850  ?   ?  0.000000 7.985028 
1 1 1  -11    7   10 o  154.927   6.3052 19707.44  1583.01 20188.42  1941.12 18752.41  2735.25  156.316   7.6629  148.515   11.453 7.801132 13.78052 
1 1 1  -11    7   11 o   80.988   5.5827  5391.43  728.213  5783.91  890.737  4600.44  1264.54   83.661   6.6242   73.254   10.992 10.40713 12.83333 
1 1 1  -11    7   12 o   76.221   6.9218  4808.15  845.647  6298.37  1500.98  4115.17  1023.55   86.088   11.011   69.864   9.2695 16.22449 14.39358 
1 1 1  -11    7   13 o  218.069   6.9761 39083.22  2465.28 37491.85  3488.60 40670.64  3484.26  211.913   10.159  220.984   9.7296 -9.070389 14.06640 
1 1 1  -11    7   14 o   20.078   8.4817   44.329  474.129   92.070  526.716 -159.5776  1088.55   21.564   9.0142   28.199   12.381 -6.634485 15.31510 
1 1 1  -11    7   15 o  220.353   6.9792 40200.63  2492.17 39332.31  3522.59 41070.79  3526.33  215.469   10.088  220.382   9.8740 -4.912415 14.11631 
1 1 1  -11    7   16 o   86.169   5.5048  6127.53  764.676  6332.17  1003.05  5843.56  1181.58   87.058   7.1737   82.924   8.9338 4.134750 11.45754 
1 1 1  -11    7   17 o  103.780   7.2971  9063.53  1219.41 10571.71  2141.47  8339.86  1483.40  108.516   12.400   98.323   9.4254 10.19269 15.57573 
1 1 1  -11    7   18 o   17.830   7.1470  136.312  314.143  161.362  449.310  112.357  439.388   20.781   8.4686   20.020   8.2892 0.7608604 11.85021 
1 1 1  -11    7   19 o   24.210   11.214 -712.4856  1044.36   0.0000   0.0000 -712.4856  1044.36  ?   ?    24.210   11.214 0.000000 11.21432 
1 1 1  -11    8    1 o   97.561   4.0620  7740.02  642.208  8024.09  921.361  7471.60  895.625   98.991   5.7685   95.503   5.8147 3.488373 8.190640 
1 1 1  -11    8    2 o  103.122   5.9384  8712.39  988.188  7944.31  1363.94  9561.01  1433.68   97.830   8.6940  107.500   8.2939 -9.669754 12.01558 
1 1 1  -11    8    3 o  192.803   7.0643 30465.70  2207.20 30116.84  3801.76 30643.08  2710.85  189.070   12.478  192.809   8.6761 -3.738815 15.19811 
1 1 1  -11    8    4 o  137.479   4.9460 15403.65  1101.91 15032.58  1563.04 15770.28  1553.67  135.202   7.1595  138.722   6.9113 -3.520660 9.951083 
1 1 1  -11    8    5 o   89.992   8.8534  6751.00  1274.42   0.0000   0.0000  6751.00  1274.42  ?   ?    89.992   8.8534 0.000000 8.853401 
1 1 1  -11    8    6 o  154.453   10.827 20028.96  2692.92   0.0000   0.0000 20028.96  2692.92  ?   ?   154.453   10.827 0.000000 10.82741 
1 1 1  -11    8    7 o  140.621   5.9193 16187.71  1348.89 16169.76  1652.52 16223.53  2334.99  139.987   7.3099  138.930   10.448 1.056534 12.75110 
1 1 1  -11    8    8 f   68.858   6.0417  3915.82  667.358  4465.46  891.085  3213.75  1007.10   73.178   7.6262   61.107   10.552 12.07069 13.01899 
1 1 1  -11    8    9 o  120.831   4.8881 11924.69  957.125 11680.83  1374.70 12154.11  1333.41  118.841   7.1718  121.353   6.8079 -2.512474 9.888438 
1 1 1  -11    8   10 o  105.293   5.2237  9059.24  891.315  8678.27  1082.10  9863.12  1571.88  102.611   6.5416  108.622   9.0112 -6.011528 11.13531 
1 1 1  -11    8   11 o  100.395   6.7373  8306.95  1089.75  9934.15  1761.93  7298.84  1386.83  108.740   10.115   93.353   9.2907 15.38689 13.73399 
1 1 1  -11    8   12 o  211.967   7.6949 37046.04  2643.19 38870.67  3269.14 33601.52  4491.71  216.248   9.3288  197.449   14.131 18.79890 16.93278 
1 1 1  -11    8   13 o  174.902   7.1629 25270.14  2030.20 25948.37  2484.65 23907.69  3521.58  176.439   8.6899  165.939   13.205 10.50017 15.80786 
1 1 1  -11    8   14 o   71.789   12.618  4580.18  1414.35   0.0000   0.0000  4580.18  1414.35  ?   ?    71.789   12.618 0.000000 12.61795 
1 1 1  -11    8   15 o   74.191   4.9618  4531.27  593.106  4353.10  832.693  4714.74  844.999   72.078   7.2262   75.104   7.0244 -3.026039 10.07771 
1 1 1  -11    8   16 o   45.945   8.3096  1832.14  595.925  2263.01  1556.08  1758.08  645.105   48.912   16.527   44.682   9.2153 4.230419 18.92287 
1 1 1  -11    8   17 o   22.633   9.0548  245.110  503.179  1304.95  1439.33   97.549  537.066   40.769   15.600   21.580   9.0666 19.18972 18.04357 
1 1 1  -11    8   18 o  151.345   9.1833 19524.27  2241.64 18841.14  3447.82 20024.48  2950.32  142.851   15.124  150.491   12.203 -7.640472 19.43286 
1 1 1  -11    9    1 o   94.623   4.2154  7284.75  646.388  7171.90  919.733  7394.89  908.629   93.483   6.1047   94.964   5.9341 -1.480911 8.513554 
1 1 1  -11    9    2 o   87.763   8.0577  6389.17  1133.19  6389.17  1133.19   0.0000   0.0000   87.763   8.0577  ?   ?  0.000000 8.057673 
1 1 1  -11    9    3 o   59.680   4.9164  2922.92  471.254  2753.78  561.801  3324.47  865.642   57.714   6.0992   62.886   8.7297 -5.172279 10.64937 
1 1 1  -11    9    4 o   59.446   5.8491  2916.79  556.175  2593.97  710.294  3428.40  894.179   55.533   8.1338   63.799   8.8904 -8.265633 12.04982 
1 1 1  -11    9    5 o  127.317   10.591 13643.15  2165.24 13643.15  2165.24   0.0000   0.0000  127.317   10.591  ?   ?  0.000000 10.59061 
1 1 1  -11    9    6 o  109.054   5.2683  9720.02  931.043  9700.49  1161.35  9755.17  1557.59  108.476   6.6385  108.026   8.9789 0.4500275 11.16644 
1 1 1  -11    9    7 o  112.114   4.5785 10255.79  831.843 10400.84  1184.10 10114.46  1168.85  112.319   6.5338  110.754   6.5414 1.564400 9.245564 
1 1 1  -11    9    8 o   55.271   6.6589  2545.95  584.424  2533.97  727.160  2567.81  982.183   54.681   8.4807   54.179   11.540 0.5024796 14.32129 
1 1 1  -11    9    9 o   58.523   4.8280  2812.99  453.795  2887.26  655.680  2744.70  628.696   58.867   7.0112   57.402   6.8967 1.464985 9.834666 
1 1 1  -11    9   10 o   97.082   4.7460  7685.25  746.660  7908.07  1075.09  7477.62  1037.77   97.924   6.8174   95.221   6.7694 2.702988 9.607359 
1 1 1  -11    9   11 o  141.040   7.5186 16442.92  1712.24 19013.46  2688.65 14689.10  2220.82  149.974   11.142  132.060   10.463 17.91414 15.28479 
1 1 1  -11    9   12 o   97.477   5.9484  7833.86  935.139  7877.33  1133.27  7741.09  1655.44   97.350   7.2353   94.988   10.955 2.361816 13.12895 
1 1 1  -11    9   13 o   69.027   7.5315  4004.16  828.802  3966.75  1055.13  4064.43  1339.23   67.849   9.8869   67.465   12.716 0.3840561 16.10726 
1 1 1  -11    9   14 o   72.854   5.2239  4378.08  612.653  4501.37  903.729  4273.24  833.384   73.122   7.7446   71.373   7.3084 1.748581 10.64852 
1 1 1  -11    9   15 o   41.777   7.2746  1498.73  474.604  1428.63  708.854  1555.68  638.958   39.878   10.732   41.862   9.6205 -1.983894 14.41314 
1 1 1  -11    9   16 o   37.187   15.130  830.172  1431.19  830.172  1431.19   0.0000   0.0000   37.187   15.130  ?   ?  0.000000 15.12982 
1 1 1  -11    9   17 o   65.118   6.3653  3548.17  663.117  3689.67  859.159  3339.68  1042.90   65.734   8.2469   61.368   10.885 4.365891 13.65666 
1 1 1  -11   10    1 o   77.674   4.7101  4935.30  590.076  5241.21  1001.18  4772.48  730.422   79.397   7.8856   76.157   5.9661 3.239822 9.888273 
1 1 1  -11   10    2 o   81.614   8.0491  5544.81  1050.69  5544.81  1050.69   0.0000   0.0000   81.614   8.0491  ?   ?  0.000000 8.049087 
1 1 1  -11   10    3 o   64.333   5.2092  3401.96  538.416  3471.90  652.548  3252.78  952.963   64.786   6.2949   61.782   9.8490 3.004723 11.68887 
1 1 1  -11   10    4 o   61.725   5.1869  3134.54  514.018  3654.91  1066.32  2977.02  586.680   65.331   10.422   59.962   6.1236 5.369167 12.08800 
1 1 1  -11   10    5 f   33.011   8.1011  936.979  430.131  1200.79  864.034  850.060  495.953   37.937   12.299   31.606   9.1551 6.331303 15.33267 
1 1 1  -11   10    6 o   80.829   4.3694  5342.00  570.208  5493.32  824.665  5203.39  789.291   81.582   6.2862   79.411   6.1821 2.170105 8.816711 
1 1 1  -11   10    7 o   96.586   6.4930  7688.90  1010.39  8723.61  1378.89  6489.15  1484.79  102.351   8.3871   87.398   10.707 14.95269 13.60122 
1 1 1  -11   10    8 o  125.470   5.4812 12864.19  1114.48 13160.54  1891.36 12706.56  1379.39  125.574   9.3616  124.215   6.8794 1.358841 11.61748 
1 1 1  -11   10    9 o  109.674   5.6489  9860.33  1000.57 10057.34  1278.96  9549.52  1606.40  110.376   7.1895  106.852   9.3718 3.523743 11.81187 
1 1 1  -11   10   10 o   81.445   7.1110  5504.12  929.127  4710.18  1596.82  5910.51  1142.43   72.873   14.031   84.007   8.5093 -11.13428 16.40952 
1 1 1  -11   10   11 o  130.106   10.064 14371.38  2105.29 14371.38  2105.29   0.0000   0.0000  130.106   10.064  ?   ?  0.000000 10.06353 
1 1 1  -11   10   12 o   75.435   9.1483  4849.62  1095.45  4752.06  1567.37  4942.79  1531.64   72.498   13.846   74.306   13.203 -1.808212 19.13230 
1 1 1  -11   10   13 o  167.199   8.4404 23499.91  2279.54 23012.62  3113.71 24062.75  3346.37  162.600   11.900  165.639   12.560 -3.039246 17.30202 
1 1 1  -11   10   14 o   73.454   5.4662  4478.61  645.998  4442.22  967.286  4507.90  867.928   71.988   8.4524   72.965   7.4446 -0.9762497 11.26345 
1 1 1  -11   10   15 o   78.676   6.6850  5198.25  844.237  6795.67  2161.77  4910.77  917.062   83.394   16.580   76.095   7.5359 7.299339 18.21225 
1 1 1  -11   10   16 o   37.935   8.9556  1267.03  541.712  1443.08  779.060  1102.22  753.760   40.075   11.434   35.641   11.481 4.433796 16.20334 
1 1 1  -11   11    3 o  159.856   6.4498 20976.67  1670.83 19803.13  2972.21 21518.86  2020.26  152.426   12.133  161.457   7.7214 -9.031708 14.38174 
1 1 1  -11   11    4 o  134.258   9.9067 15120.94  2140.17   0.0000   0.0000 15120.94  2140.17  ?   ?   134.258   9.9067 0.000000 9.906738 
1 1 1  -11   11    5 o  100.478   5.0554  8261.45  820.530  8406.39  1030.11  8009.85  1357.18  101.080   6.3205   98.014   8.6328 3.066811 10.69924 
1 1 1  -11   11    6 f  100.810   5.2865  8320.57  860.620  8349.33  1083.88  8271.51  1415.74  100.675   6.6816   99.587   8.8652 1.087845 11.10113 
1 1 1  -11   11    8 o   41.470   6.7452  1447.87  437.726  1915.46  619.209  980.796  618.869   47.454   8.3573   34.066   10.320 13.38861 13.27955 
1 1 1  -11   11    9 o   60.157   4.9937  2979.51  482.415  3110.22  711.326  2868.20  656.450   60.925   7.3534   58.551   7.0610 2.374638 10.19461 
1 1 1  -11   11   10 o   87.334   7.0339  6356.18  987.058  7361.78  1796.22  5921.16  1181.43   91.518   12.433   83.599   8.8555 7.919838 15.26455 
1 1 1  -11   11   11 o  201.790   7.5167 33848.64  2458.02 37305.34  4480.49 32360.37  2939.94  205.794   13.510  196.031   9.2546 9.763428 16.37580 
1 1 1  -11   11   12 o  100.163   11.983  8834.59  1906.43   0.0000   0.0000  8834.59  1906.43  ?   ?   100.163   11.983 0.000000 11.98304 
1 1 1  -11   11   13 o   76.052   6.5284  4852.97  796.784  4912.23  1863.30  4839.71  881.439   70.504   16.586   75.635   7.2813 -5.131035 18.11365 
1 1 1  -11   11   14 o   95.281   8.1697  7724.37  1249.24  6902.12  2336.36  8053.57  1478.32   83.035   17.891   96.459   9.5842 -13.42458 20.29622 
1 1 1  -11   11   15 o   51.996   10.996  2424.14  897.606  5172.84  2462.22  2002.85  963.941   70.038   20.431   46.723   12.490 23.31573 23.94649 
1 1 1  -11   12    1 o  118.797   9.5534 11789.14  1823.61   0.0000   0.0000 11789.14  1823.61  ?   ?   118.797   9.5534 0.000000 9.553435 
1 1 1  -11   12    2 o  133.451   7.4828 14691.37  1611.72 14691.37  1611.72   0.0000   0.0000  133.451   7.4828  ?   ?  0.000000 7.482841 
1 1 1  -11   12    3 o   46.172   13.408  1852.51  1062.54  1852.51  1062.54   0.0000   0.0000   46.172   13.408  ?   ?  0.000000 13.40779 
1 1 1  -11   12    4 f   66.991   8.1979  3753.40  871.410   0.0000   0.0000  3753.40  871.410  ?   ?    66.991   8.1979 0.000000 8.197944 
1 1 1  -11   12    5 o  147.220   5.3973 17702.67  1287.66 18481.42  1861.82 16988.63  1782.80  149.617   7.7051  143.434   7.6981 6.182938 10.89172 
1 1 1  -11   12    6 o  101.183   10.374  8650.61  1676.89   0.0000   0.0000  8650.61  1676.89  ?   ?   101.183   10.374 0.000000 10.37354 
1 1 1  -11   12    7 o  159.488   6.5288 20931.38  1687.40 22143.21  3140.10 20439.36  2000.85  160.649   12.152  156.863   7.8964 3.786575 14.49187 
1 1 1  -11   12    8 o  128.417   6.0244 13571.81  1253.69 13509.50  2402.58 13595.13  1469.64  124.810   12.028  127.954   7.1158 -3.143417 13.97495 
1 1 1  -11   12    9 o   31.054   9.6988  814.467  541.534   0.0000   0.0000  814.467  541.534  ?   ?    31.054   9.6988 0.000000 9.698780 
1 1 1  -11   12   10 o   61.160   5.1228  3089.55  503.056  3064.94  747.333  3109.94  680.246   60.160   7.8530   60.864   7.0259 -0.7035484 10.53720 
1 1 1  -11   12   11 o  113.857   11.807 11448.07  2146.76   0.0000   0.0000 11448.07  2146.76  ?   ?   113.857   11.807 0.000000 11.80669 
1 1 1  -11   12   12 o  105.717   5.6809  9284.24  969.662 10313.78  1619.57  8708.98  1210.62  109.299   9.2301  101.507   7.4109 7.792015 11.83705 
1 1 1  -11   12   13 o   34.707   10.384  1060.40  629.483  1093.71  2089.59  1057.08  660.150   43.091   17.979   34.723   10.686 8.367764 20.91458 
1 1 1  -11   12   14 o   66.989   9.4209  3895.85  994.456  9100.79  2671.35  3058.50  1071.47   96.231   17.785   58.157   11.773 38.07399 21.32878 
1 1 1  -11   13    1 o  146.892   7.0848 17708.63  1686.49   0.0000   0.0000 17708.63  1686.49  ?   ?   146.892   7.0848 0.000000 7.084834 
1 1 1  -11   13    2 o   48.724   9.0396  2025.33  687.473   0.0000   0.0000  2025.33  687.473  ?   ?    48.724   9.0396 0.000000 9.039613 
1 1 1  -11   13    3 o   49.377   9.2195  2086.24  710.585   0.0000   0.0000  2086.24  710.585  ?   ?    49.377   9.2195 0.000000 9.219543 
1 1 1  -11   13    4 o   69.387   13.574  4260.58  1471.66  4260.58  1471.66   0.0000   0.0000   69.387   13.574  ?   ?  0.000000 13.57418 
1 1 1  -11   13    5 o  187.476   8.9985 29365.46  2733.83 29365.46  2733.83   0.0000   0.0000  187.476   8.9985  ?   ?  0.000000 8.998503 
1 1 1  -11   13    6 o  103.132   6.5137  8809.71  1083.03  8434.92  1461.92  9265.62  1612.40   99.866   9.1345  104.463   9.6332 -4.597313 13.27550 
1 1 1  -11   13    7 o   79.691   4.7300  5214.91  608.102  5501.25  900.044  4974.43  824.841   81.264   6.8998   77.325   6.6472 3.939011 9.580776 
1 1 1  -11   13    8 o   31.162   12.132  584.997  881.619   0.0000   0.0000  584.997  881.619  ?   ?    31.162   12.132 0.000000 12.13249 
1 1 1  -11   13    9 o   43.630   9.5906  1676.08  659.614   0.0000   0.0000  1676.08  659.614  ?   ?    43.630   9.5906 0.000000 9.590613 
1 1 1  -11   13   10 o   56.472   5.7139  2665.53  515.707  2798.48  790.567  2567.05  680.407   56.713   8.8946   54.660   7.9115 2.052605 11.90402 
1 1 1  -11   13   11 o   33.814   11.551  965.985  760.175  965.985  760.175   0.0000   0.0000   33.814   11.551  ?   ?  0.000000 11.55100 
1 1 1  -11   13   12 o   68.950   6.3085  3974.57  697.066  3859.33  1022.56  4074.60  952.740   66.549   9.7730   68.882   8.7312 -2.333176 13.10511 
1 1 1  -11   14    1 o   51.944   5.5246  2234.39  457.899  2288.24  616.579  2168.17  683.752   52.110   7.5191   50.386   8.6877 1.723240 11.48967 
1 1 1  -11   14    2 o   90.166   6.3399  6721.69  920.461   0.0000   0.0000  6721.69  920.461  ?   ?    90.166   6.3399 0.000000 6.339857 
1 1 1  -11   14    3 o  126.919   7.4413 13395.42  1523.79 12333.70  2308.73 14214.91  2028.33  119.286   12.111  129.600   9.7288 -10.31321 15.53491 
1 1 1  -11   14    4 o   35.204   8.3127  1073.58  466.648   0.0000   0.0000  1073.58  466.648  ?   ?    35.204   8.3127 0.000000 8.312677 
1 1 1  -11   14    5 f  101.573   6.7242  8557.91  1100.56  9344.41  1486.79  7604.60  1636.88  105.315   8.7921   93.936   10.959 11.37880 14.04993 
1 1 1  -11   14    6 o  128.427   7.8189 13793.68  1619.51 13793.68  1619.51   0.0000   0.0000  128.427   7.8189  ?   ?  0.000000 7.818863 
1 1 1  -11   14    7 o  118.877   9.7470 12111.01  1861.19 12111.01  1861.19   0.0000   0.0000  118.877   9.7470  ?   ?  0.000000 9.747027 
1 1 1  -11   14    8 o   62.536   14.516  3717.33  1442.70  3717.33  1442.70   0.0000   0.0000   62.536   14.516  ?   ?  0.000000 14.51562 
1 1 1  -11   14    9 o   76.303   5.0895  4820.14  625.705  4855.76  947.837  4792.62  833.004   75.496   7.8627   75.424   6.8914 0.7236481E-01 10.45530 
1 1 1  -11   14   10 o   23.760   10.133   64.825  687.742  240.072  792.908 -467.4999  1381.93   26.751   11.111   29.534   13.385 -2.783703 17.39537 
1 1 1  -11   14   11 o   98.652   6.0114  8087.80  956.439  9251.73  1274.18  6585.55  1447.57  104.798   7.5534   86.767   10.509 18.03047 12.94223 
1 1 1  -11   15    1 o   65.025   5.0002  3480.04  522.854  3163.18  747.819  3783.08  731.310   61.314   7.6959   67.389   6.7891 -6.075344 10.26244 
1 1 1  -11   15    2 o   35.467   9.4413  1094.62  552.240   0.0000   0.0000  1094.62  552.240  ?   ?    35.467   9.4413 0.000000 9.441289 
1 1 1  -11   15    3 o   54.961   5.1939  2499.12  457.114  2319.04  663.023  2662.26  631.074   52.157   8.1078   56.265   7.0779 -4.108540 10.76254 
1 1 1  -11   15    4 o   63.149   6.9412  3347.73  698.599  3242.03  888.576  3518.82  1130.47   61.337   9.2252   62.987   11.499 -1.650482 14.74203 
1 1 1  -11   15    5 o   56.490   6.4811  2682.36  582.563  1880.62  1302.38  2882.90  651.359   45.351   15.120   58.412   7.0219 -13.06121 16.67131 
1 1 1  -11   15    6 o   82.808   6.7439  5755.78  897.129   0.0000   0.0000  5755.78  897.129  ?   ?    82.808   6.7439 0.000000 6.743930 
1 1 1  -11   15    7 o   97.643   9.3166  8212.61  1456.31   0.0000   0.0000  8212.61  1456.31  ?   ?    97.643   9.3166 0.000000 9.316636 
1 1 1  -11   15    8 o   41.008   10.163  1498.00  671.969  1498.00  671.969   0.0000   0.0000   41.008   10.163  ?   ?  0.000000 10.16319 
1 1 1  -11   15    9 o  103.163   10.469  9261.10  1726.01  9261.10  1726.01   0.0000   0.0000  103.163   10.469  ?   ?  0.000000 10.46938 
1 1 1  -11   16    1 o  126.523   10.188 13803.21  2071.21   0.0000   0.0000 13803.21  2071.21  ?   ?   126.523   10.188 0.000000 10.18808 
1 1 1  -11   16    2 o   96.303   5.5856  7679.17  867.952  7013.47  1091.87  8821.94  1430.58   91.260   7.4480  101.706   8.7654 -10.44645 11.50239 
1 1 1  -11   16    3 o   96.792   7.1435  7867.60  1112.57  7643.99  1421.47  8221.20  1787.50   94.187   9.4401   96.230   11.703 -2.043007 15.03614 
1 1 1  -11   16    4 o   90.023   5.4452  6705.88  790.626  6512.32  1309.57  6816.89  991.767   86.932   9.4480   90.235   6.8330 -3.303093 11.65995 
1 1 1  -11   16    5 o   30.400   8.4589  802.494  431.958  704.086  719.061  858.057  540.315   30.658   11.164   31.572   9.6596 -0.9142742 14.76254 
1 1 1  -11   16    6 o   46.371   10.510  1915.21  771.558   0.0000   0.0000  1915.21  771.558  ?   ?    46.371   10.510 0.000000 10.51028 
1 1 1  -11   16    7 o   68.391   9.4108  4049.83  1015.36   0.0000   0.0000  4049.83  1015.36  ?   ?    68.391   9.4108 0.000000 9.410842 
1 1 1  -11   17    1 o   13.395   6.5065 -749.5065  445.270 -1862.8621  789.258 -229.7058  539.287   15.918   7.9088   18.802   8.4557 -2.884453 11.57787 
1 1 1  -11   17    2 o   75.371   7.6962  4786.83  926.827  5466.89  1096.84  3088.85  1733.14   80.242   8.5674   56.746   17.288 23.49644 19.29438 
1 1 1  -11   17    3 o  112.221   7.2734 10530.57  1315.59  8167.75  1661.51 14501.61  2153.97   96.986   10.753  129.817   10.324 -32.83119 14.90654 
1 1 1  -10  -17    1 o  132.893   13.619 15505.82  2891.48 19026.99  6772.62 14720.94  3197.54  125.775   32.865  127.832   15.770 -2.057076 36.45226 
1 1 1  -10  -17    2 o   58.846   19.648  3228.98  2199.00 -2440.2390  6178.75  4051.20  2353.07   55.612   26.245   64.818   20.213 -9.205532 33.12640 
1 1 1  -10  -17    3 o   59.482   18.168  3312.45  1912.24 -611.7597  5021.45  3978.07  2068.07   54.656   25.053   64.685   18.683 -10.02926 31.25204 
1 1 1  -10  -17    4 o   83.152   14.053  6157.07  1826.20  5576.01  4712.37  6259.76  1981.01   73.628   28.215   83.224   15.251 -9.595734 32.07244 
1 1 1  -10  -17    6 o   58.435   22.961  2729.70  3180.86  2729.70  3180.86   0.0000   0.0000   58.435   22.961  ?   ?  0.000000 22.96052 
1 1 1  -10  -17    7 o   33.168   14.920 -539.3766  1680.24   0.0000   0.0000 -539.3766  1680.24  ?   ?    33.168   14.920 0.000000 14.91962 
1 1 1  -10  -16    1 f   34.159   13.367  720.629  1074.39  997.057  1632.02  509.198  1427.31   40.547   16.277   35.791   14.889 4.756371 22.05973 
1 1 1  -10  -16    2 o   65.902   12.016  3850.53  1235.93  3822.41  1792.70  3876.01  1706.25   63.322   17.078   64.080   16.371 -0.7586632 23.65769 
1 1 1  -10  -16    3 o  126.424   7.4535 13319.77  1520.27 12672.62  2146.17 13971.56  2153.83  121.330   11.036  127.789   10.493 -6.458656 15.22839 
1 1 1  -10  -16    4 o   59.990   11.519  3174.30  1079.14  2881.81  1610.78  3412.49  1453.57   55.574   16.608   60.874   14.864 -5.299740 22.28787 
1 1 1  -10  -16    5 o   48.931   14.645  2169.16  1251.90  2009.72  1324.08  3513.03  3844.04   47.425   15.210   62.643   25.039 -15.21824 29.29692 
1 1 1  -10  -16    6 o   68.026   12.800  4122.15  1359.27  4009.22  1447.35  4966.16  3956.75   66.583   13.864   69.368   26.019 -2.785034 29.48248 
1 1 1  -10  -16    7 o  106.470   7.5059  9454.62  1286.77  9221.37  1755.98  9725.14  1891.05  103.701   10.598  106.214   11.153 -2.513161 15.38545 
1 1 1  -10  -16    8 o   56.007   11.566  2774.73  1015.02  2712.49  1520.12  2824.81  1363.53   54.147   16.123   55.432   14.871 -1.284847 21.93379 
1 1 1  -10  -16    9 f   38.672   14.381  1106.24  1203.70  1138.99  2691.01  1098.05  1345.84   48.234   20.282   39.570   15.098 8.663628 25.28452 
1 1 1  -10  -16   10 o  124.862   10.442 13253.98  2093.52   0.0000   0.0000 13253.98  2093.52  ?   ?   124.862   10.442 0.000000 10.44236 
1 1 1  -10  -16   11 o   78.643   11.846  5359.91  1462.80   0.0000   0.0000  5359.91  1462.80  ?   ?    78.643   11.846 0.000000 11.84557 
1 1 1  -10  -16   12 o   30.265   13.135 -56.2074  1194.94 -1864.5710  4014.29  119.606  1251.68   47.259   21.925   32.023   13.664 15.23554 25.83392 
1 1 1  -10  -16   13 o  114.271   31.525 14770.48  6027.69 14770.48  6027.69   0.0000   0.0000  114.271   31.525  ?   ?  0.000000 31.52483 
1 1 1  -10  -15    1 o   59.320   16.628  3221.01  1662.74  3148.87  1779.10  3719.01  4674.37   58.611   17.440   67.427   27.377 -8.816475 32.46041 
1 1 1  -10  -15    2 o   86.474   13.369  6536.80  1813.05  6536.80  1813.05   0.0000   0.0000   86.474   13.369  ?   ?  0.000000 13.36933 
1 1 1  -10  -15    3 o   88.407   14.345  6889.65  1984.64  6889.65  1984.64   0.0000   0.0000   88.407   14.345  ?   ?  0.000000 14.34457 
1 1 1  -10  -15    4 o   41.315   15.942  1107.95  1511.75  1107.95  1511.75   0.0000   0.0000   41.315   15.942  ?   ?  0.000000 15.94229 
1 1 1  -10  -15    5 o   64.984   17.518  3882.60  1886.74  3882.60  1886.74   0.0000   0.0000   64.984   17.518  ?   ?  0.000000 17.51808 
1 1 1  -10  -15    6 f   43.881   15.827  1491.58  1440.41  1531.89  1590.20  1307.39  3399.66   45.035   16.570   54.021   22.760 -8.985798 28.15303 
1 1 1  -10  -15    7 o  132.315   10.743 14782.98  2283.58 15385.11  2723.90 13358.90  4189.02  133.947   12.701  117.987   22.733 15.95988 26.04061 
1 1 1  -10  -15    8 o   66.122   15.915  3966.12  1684.76  3966.12  1684.76   0.0000   0.0000   66.122   15.915  ?   ?  0.000000 15.91503 
1 1 1  -10  -15    9 o   59.154   15.429  3171.21  1494.51  2965.41  1647.45  4127.78  3551.76   57.096   16.728   67.020   24.747 -9.924347 29.87061 
1 1 1  -10  -15   10 o   89.728   10.982  6894.03  1563.58  6474.91  1751.70  8536.96  3468.17   86.039   12.966   92.440   23.191 -6.401001 26.56943 
1 1 1  -10  -15   11 o   33.126   13.617  433.421  1174.33  470.797  1262.13  192.471  3204.56   34.280   14.107   47.693   21.080 -13.41307 25.36444 
1 1 1  -10  -15   12 o  142.815   20.184 19494.44  4541.20   0.0000   0.0000 19494.44  4541.20  ?   ?   142.815   20.184 0.000000 20.18428 
1 1 1  -10  -15   15 o  103.348   9.1234  8958.72  1512.28  8958.72  1512.28   0.0000   0.0000  103.348   9.1234  ?   ?  0.000000 9.123390 
1 1 1  -10  -14    1 o   69.552   10.560  4137.45  1152.84  4284.50  1694.72  4010.79  1572.83   68.956   15.538   66.912   14.889 2.044228 21.52015 
1 1 1  -10  -14    2 o  104.797   7.4850  9090.67  1262.78  8788.77  1827.42  9366.58  1746.97  101.687   11.280  105.385   10.363 -3.698608 15.31773 
1 1 1  -10  -14    3 o   85.882   8.4961  6155.64  1166.92  6136.20  1694.73  6173.17  1609.15   84.238   12.819   84.798   12.049 -0.5606842 17.59270 
1 1 1  -10  -14    4 o   38.348   15.635  625.745  1532.53  938.043  1717.45 -594.6778  3395.12   41.903   16.741   47.606   21.327 -5.702221 27.11260 
1 1 1  -10  -14    5 o  167.741   7.8822 23196.52  2142.60 23829.22  3453.37 22800.54  2732.02  167.236   12.841  165.032   10.266 2.204666 16.44014 
1 1 1  -10  -14    6 o   28.170   11.652  225.402  866.951  471.085  1257.48   2.8282  1196.88   34.637   14.147   30.811   13.259 3.825552 19.38926 
1 1 1  -10  -14    7 o  108.124   7.8889  9693.18  1372.74  9771.94  2151.60  9639.11  1782.70  106.693   12.693  106.928   10.420 -0.2350998 16.42279 
1 1 1  -10  -14    8 o  249.148   8.2675 51335.79  3338.03 49152.64  4663.21 53629.98  4780.34  241.165   11.932  252.109   11.701 -10.94423 16.71169 
1 1 1  -10  -14    9 o  162.627   7.6314 21811.33  2011.19 21061.74  3217.20 22292.17  2576.75  156.923   12.762  163.227   9.7866 -6.304153 16.08241 
1 1 1  -10  -14   10 o   71.449   12.532  4438.16  1398.09  4759.96  1562.70  3147.52  3129.56   73.648   13.594   61.625   23.135 12.02316 26.83358 
1 1 1  -10  -14   11 o  112.522   10.027 10639.30  1809.17 10963.37  2142.73  9834.65  3376.40  113.460   11.828  102.300   21.068 11.16002 24.16132 
1 1 1  -10  -14   12 o  165.324   10.096 22939.82  2691.75 22085.68  3376.98 24428.04  4457.56  160.326   13.113  165.704   16.834 -5.378891 21.33801 
1 1 1  -10  -14   13 o  133.499   19.323 16582.01  4058.68   0.0000   0.0000 16582.01  4058.68  ?   ?   133.499   19.323 0.000000 19.32270 
1 1 1  -10  -14   14 f   31.363   12.737  432.404  1012.03   0.0000   0.0000  432.404  1012.03  ?   ?    31.363   12.737 0.000000 12.73719 
1 1 1  -10  -14   15 o   75.575   13.214  5049.96  1559.43  5049.96  1559.43   0.0000   0.0000   75.575   13.214  ?   ?  0.000000 13.21420 
1 1 1  -10  -14   16 o  178.184   12.181 27105.12  3496.17 27105.12  3496.17   0.0000   0.0000  178.184   12.181  ?   ?  0.000000 12.18091 
1 1 1  -10  -14   17 o  178.030   12.235 27088.71  3508.39 27088.71  3508.39   0.0000   0.0000  178.030   12.235  ?   ?  0.000000 12.23497 
1 1 1  -10  -13    1 o  188.096   7.8420 29053.78  2390.36 28703.99  3397.38 29396.69  3363.83  185.290   11.369  187.649   11.111 -2.358841 15.89747 
1 1 1  -10  -13    2 o   87.096   10.582  6379.27  1462.89  5590.80  2039.73  7214.42  2099.24   79.530   16.372   91.277   14.690 -11.74751 21.99677 
1 1 1  -10  -13    4 o  178.426   7.3825 26090.62  2134.60 24702.67  2884.57 27770.72  3173.67  172.378   10.375  182.625   10.771 -10.24734 14.95512 
1 1 1  -10  -13    5 o  106.639   12.340  9619.08  2093.01   0.0000   0.0000  9619.08  2093.01  ?   ?   106.639   12.340 0.000000 12.33950 
1 1 1  -10  -13    6 o  113.759   7.4305 10649.12  1362.29 11085.77  1844.33 10124.87  2020.90  115.388   9.9610  109.730   11.538 5.657845 15.24267 
1 1 1  -10  -13    7 o  179.172   6.7329 26257.40  1954.92 27245.67  2697.67 25164.48  2836.92  181.558   9.1990  174.115   10.098 7.442291 13.65959 
1 1 1  -10  -13    8 o  162.363   6.6933 21567.49  1761.09 19010.66  2445.01 24324.11  2538.74  151.221   10.034  171.474   9.1694 -20.25377 13.59280 
1 1 1  -10  -13   10 o  176.331   6.8761 25498.92  1964.86 26269.49  2806.38 24757.98  2751.88  177.639   9.7866  172.388   9.8921 5.250595 13.91512 
1 1 1  -10  -13   11 o  146.023   6.6727 17495.66  1578.99 17249.58  2258.72 17730.86  2208.20  143.671   9.7593  145.832   9.3939 -2.160568 13.54583 
1 1 1  -10  -13   12 o   73.445   8.5324  4521.17  996.597  4592.44  1504.29  4465.42  1330.46   72.417   13.309   71.927   11.825 0.4900589 17.80353 
1 1 1  -10  -13   13 o   38.332   13.894  1083.38  1111.92  1153.39  1201.62  666.251  2932.96   39.606   14.430   49.049   20.922 -9.442970 25.41547 
1 1 1  -10  -13   14 o  192.560   17.673 33156.36  5453.22   0.0000   0.0000 33156.36  5453.22  ?   ?   192.560   17.673 0.000000 17.67277 
1 1 1  -10  -13   15 o   80.087   23.600  6494.00  3270.67   0.0000   0.0000  6494.00  3270.67  ?   ?    80.087   23.600 0.000000 23.60048 
1 1 1  -10  -13   17 o   47.800   16.507  1922.40  1553.93  1922.40  1553.93   0.0000   0.0000   47.800   16.507  ?   ?  0.000000 16.50747 
1 1 1  -10  -13   18 o   70.724   8.6359  4209.99  969.212  4209.99  969.212   0.0000   0.0000   70.724   8.6359  ?   ?  0.000000 8.635919 
1 1 1  -10  -12    1 o   78.313   11.405  5221.00  1404.94  5185.27  2963.34  5231.35  1595.68   74.610   22.578   77.815   13.121 -3.205330 26.11353 
1 1 1  -10  -12    2 o  135.257   9.1999 15197.88  2004.52 13179.31  3372.79 16300.25  2492.47  122.023   17.563  139.317   11.133 -17.29420 20.79393 
1 1 1  -10  -12    3 o   74.685   20.127  5146.11  2491.00  5146.11  2491.00   0.0000   0.0000   74.685   20.127  ?   ?  0.000000 20.12693 
1 1 1  -10  -12    4 o  130.920   13.229 14612.03  2768.23 14612.03  2768.23   0.0000   0.0000  130.920   13.229  ?   ?  0.000000 13.22936 
1 1 1  -10  -12    5 o  104.649   10.769  9208.84  1800.27   0.0000   0.0000  9208.84  1800.27  ?   ?   104.649   10.769 0.000000 10.76946 
1 1 1  -10  -12    6 o  149.622   11.688 18816.21  2811.39   0.0000   0.0000 18816.21  2811.39  ?   ?   149.622   11.688 0.000000 11.68771 
1 1 1  -10  -12    7 o   86.005   9.3906  6178.14  1287.54  4982.12  2261.83  6751.48  1566.03   74.188   18.792   89.465   11.035 -15.27796 21.79310 
1 1 1  -10  -12    8 o   61.415   11.042  3222.53  1058.56  2635.62  2153.08  3409.62  1215.63   56.470   19.435   62.860   12.374 -6.390583 23.03988 
1 1 1  -10  -12    9 o   70.126   10.565  4158.10  1163.34  3191.62  2243.28  4513.63  1360.59   60.817   19.824   72.725   11.961 -11.90766 23.15249 
1 1 1  -10  -12   10 o   21.452   9.9203 -646.6425  812.172 -1151.5880  1100.19 -41.9351  1203.98   23.648   11.134   30.857   13.288 -7.209244 17.33637 
1 1 1  -10  -12   11 o  132.481   7.3743 14426.36  1576.90 11740.97  2381.97 16521.50  2103.97  117.795   12.678  141.247   9.2428 -23.45237 15.68940 
1 1 1  -10  -12   12 o  151.586   7.4716 18866.92  1835.38 18809.68  2891.09 18905.57  2375.46  149.359   12.047  150.742   9.7770 -1.383377 15.51525 
1 1 1  -10  -12   13 o  192.845   7.0206 30545.95  2194.03 32927.25  2947.73 27588.03  3285.29  199.294   9.1272  181.050   11.253 18.24382 14.48927 
1 1 1  -10  -12   14 o  183.054   7.7946 27638.02  2312.21 29729.05  3797.68 26406.28  2914.73  186.842   12.617  177.570   10.171 9.271622 16.20604 
1 1 1  -10  -12   15 o   49.502   15.608  2129.51  1398.89  2129.51  1398.89   0.0000   0.0000   49.502   15.608  ?   ?  0.000000 15.60833 
1 1 1  -10  -12   16 o   50.418   21.749  692.585  3236.36   0.0000   0.0000  692.585  3236.36  ?   ?    50.418   21.749 0.000000 21.74940 
1 1 1  -10  -12   17 o   51.416   21.790  1281.10  3145.81   0.0000   0.0000  1281.10  3145.81  ?   ?    51.416   21.790 0.000000 21.79041 
1 1 1  -10  -12   18 o  101.828   12.364  8970.38  1998.33  8970.38  1998.33   0.0000   0.0000  101.828   12.364  ?   ?  0.000000 12.36358 
1 1 1  -10  -12   19 o   90.715   8.9592  6907.30  1299.84  6907.30  1299.84   0.0000   0.0000   90.715   8.9592  ?   ?  0.000000 8.959164 
1 1 1  -10  -11    1 o   24.675   8.9115  423.988  456.849  541.118  761.852  358.220  570.878   29.840   11.366   25.368   9.7945 4.472183 15.00389 
1 1 1  -10  -11    2 o   89.769   5.8848  6615.26  851.342  7216.03  1132.42  5834.36  1291.08   93.395   7.5466   83.316   9.7466 10.07872 12.32672 
1 1 1  -10  -11    3 o  239.170   10.559 47662.26  4092.56 50974.00  5806.40 44392.71  5769.29  243.781   14.767  226.530   15.815 17.25032 21.63786 
1 1 1  -10  -11    4 o  216.287   7.1642 38395.39  2511.04 38742.95  3538.72 38042.91  3563.70  215.896   10.115  213.846   10.284 2.050156 14.42412 
1 1 1  -10  -11    5 o   46.115   8.6744  1810.34  624.445  1836.99  912.483  1786.88  856.381   45.941   12.092   45.342   11.606 0.5991364 16.76036 
1 1 1  -10  -11    6 o  118.793   5.4826 11522.06  1055.43 11781.81  1486.55 11258.04  1498.74  119.440   7.7215  116.670   7.9749 2.769890 11.10047 
1 1 1  -10  -11    7 o   62.086   6.6968  3194.46  663.110  3132.07  921.613  3261.44  954.827   60.749   9.6871   61.976   9.8356 -1.227207 13.80504 
1 1 1  -10  -11    8 o  111.097   5.7299 10109.68  1028.07  9830.69  1431.03 10407.25  1477.93  108.946   8.1649  112.104   8.1921 -3.157822 11.56613 
1 1 1  -10  -11    9 o  182.822   9.5863 27756.80  2830.21 24760.29  4218.35 30209.92  3816.75  169.323   15.547  189.155   12.522 -19.83177 19.96293 
1 1 1  -10  -11   10 o  102.797   8.8397  8771.18  1458.23  9608.35  2845.65  8473.05  1698.15  104.298   17.453  100.505   10.585 3.792778 20.41234 
1 1 1  -10  -11   11 o   44.549   12.611  1705.44  951.531  1479.93  2697.59  1737.48  1016.89   52.274   20.947   45.036   13.128 7.238350 24.72070 
1 1 1  -10  -11   12 o   56.747   9.7273  2728.50  862.329  2544.39  1061.32  3086.15  1479.23   54.198   12.358   59.262   15.298 -5.063705 19.66632 
1 1 1  -10  -11   13 o   40.094   14.826  1111.68  1275.63   0.0000   0.0000  1111.68  1275.63  ?   ?    40.094   14.826 0.000000 14.82559 
1 1 1  -10  -11   14 o  172.810   5.8851 24409.57  1648.07 22972.28  2144.69 26482.20  2575.45  167.056   7.9222  179.006   8.8783 -11.95036 11.89897 
1 1 1  -10  -11   15 o  192.995   6.8523 30597.80  2143.07 31826.42  2868.56 29045.86  3224.01  195.845   9.0385  185.915   10.747 9.929123 14.04240 
1 1 1  -10  -11   16 o   34.734   13.459  712.077  1080.92  668.898  1168.28  968.836  2848.88   35.218   13.890   49.812   20.903 -14.59380 25.09706 
1 1 1  -10  -11   17 o   63.306   23.743  3482.11  3294.58   0.0000   0.0000  3482.11  3294.58  ?   ?    63.306   23.743 0.000000 23.74290 
1 1 1  -10  -11   18 o   70.614   12.435  4396.06  1370.97   0.0000   0.0000  4396.06  1370.97  ?   ?    70.614   12.435 0.000000 12.43494 
1 1 1  -10  -11   19 f  163.512   13.013 23106.30  3419.59 23106.30  3419.59   0.0000   0.0000  163.512   13.013  ?   ?  0.000000 13.01302 
1 1 1  -10  -11   20 o   66.952   8.9363  3790.46  945.364  3790.46  945.364   0.0000   0.0000   66.952   8.9363  ?   ?  0.000000 8.936287 
1 1 1  -10  -10    1 o  135.929   8.1557 15246.59  1788.21 14219.72  2248.08 17015.60  2950.67  130.391   10.735  141.726   12.992 -11.33510 16.85303 
1 1 1  -10  -10    2 o  184.294   9.4200 28125.12  2803.91 29012.24  3758.59 27011.88  4210.43  185.650   12.567  177.866   14.740 7.783615 19.37042 
1 1 1  -10  -10    4 o  101.339   15.583  8925.13  2477.18   0.0000   0.0000  8925.13  2477.18  ?   ?   101.339   15.583 0.000000 15.58350 
1 1 1  -10  -10    5 o   86.916   7.8009  6249.79  1087.06  6370.73  1340.17  6017.17  1858.66   87.297   9.6339   83.326   14.278 3.970909 17.22445 
1 1 1  -10  -10    6 o  141.211   12.399 16821.22  2808.58   0.0000   0.0000 16821.22  2808.58  ?   ?   141.211   12.399 0.000000 12.39886 
1 1 1  -10  -10    8 o   91.152   7.7974  6876.28  1140.70   0.0000   0.0000  6876.28  1140.70  ?   ?    91.152   7.7974 0.000000 7.797359 
1 1 1  -10  -10    9 o  156.557   6.9087 20092.92  1752.77 19731.79  3126.01 20258.52  2116.82  152.555   12.762  156.564   8.3736 -4.008957 15.26384 
1 1 1  -10  -10   10 f   70.192   5.9584  4056.03  671.351  3656.89  919.314  4512.13  982.720   65.987   8.8176   73.520   8.3991 -7.532875 12.17764 
1 1 1  -10  -10   11 o  108.789   17.156 10468.66  2924.33 10468.66  2924.33   0.0000   0.0000  108.789   17.156  ?   ?  0.000000 17.15619 
1 1 1  -10  -10   12 o   76.865   8.2289  4910.79  1009.08  4910.79  1009.08   0.0000   0.0000   76.865   8.2289  ?   ?  0.000000 8.228899 
1 1 1  -10  -10   13 o  101.896   6.6249  8521.27  1088.01  8712.70  1431.92  8259.81  1673.52  102.575   8.6962   99.347   10.557 3.228363 13.67727 
1 1 1  -10  -10   14 o  184.497   7.4189 27887.64  2218.13 24012.58  3458.89 30594.35  2890.80  168.973   12.725  192.652   9.2595 -23.67932 15.73749 
1 1 1  -10  -10   15 o  165.583   6.2732 22427.34  1683.30 22705.34  2203.10 22037.41  2609.18  166.055   8.1870  162.697   9.9439 3.357620 12.88055 
1 1 1  -10  -10   16 o  103.008   5.5549  8699.83  923.833  8785.21  1131.55  8529.16  1599.87  103.213   6.8034  100.705   9.9328 2.507912 12.03943 
1 1 1  -10  -10   17 o  144.557   9.8478 17484.41  2293.20 16886.62  2719.38 18955.98  4266.64  140.975   12.018  145.001   18.585 -4.026230 22.13263 
1 1 1  -10  -10   18 o   87.609   10.847  6550.78  1507.05  6443.82  1674.06  7008.03  3461.27   86.263   12.326   83.505   24.185 2.758621 27.14478 
1 1 1  -10  -10   19 o  134.355   22.101 17777.05  4644.53   0.0000   0.0000 17777.05  4644.53  ?   ?   134.355   22.101 0.000000 22.10070 
1 1 1  -10  -10   20 o   87.345   7.0439  6328.31  988.551  5985.45  1190.77  7088.58  1773.19   84.369   8.8407   90.397   12.434 -6.027748 15.25622 
1 1 1  -10   -9    1 o   68.677   8.5997  3936.09  936.099  3515.54  1059.78  5428.93  1996.71   64.376   10.522   78.517   16.229 -14.14134 19.34155 
1 1 1  -10   -9    2 o   60.402   13.135  3167.71  1249.05  2735.63  1555.57  3951.86  2095.57   55.961   16.215   66.519   18.675 -10.55823 24.73189 
1 1 1  -10   -9    3 o  153.497   5.7162 19214.37  1421.88 18774.27  1996.77 19667.08  2025.20  151.006   8.1904  154.588   8.1125 -3.581894 11.52807 
1 1 1  -10   -9    4 o  142.296   6.2473 16532.72  1440.60 17902.42  2419.16 15780.12  1793.21  146.798   10.233  138.452   8.0268 8.345825 13.00572 
1 1 1  -10   -9    5 o  222.261   8.2119 40560.44  2957.75 44233.49  5066.86 38661.87  3642.83  229.064   13.713  216.139   10.400 12.92500 17.21073 
1 1 1  -10   -9    6 o   93.963   5.8179  7229.10  881.528  6971.04  1418.87  7391.33  1125.00   91.411   9.7278   94.719   7.3877 -3.307602 12.21504 
1 1 1  -10   -9    7 f   85.339   7.8506  6022.57  1073.51  5563.64  1288.64  7063.35  1940.60   81.484   9.9667   90.802   13.607 -9.318077 16.86700 
1 1 1  -10   -9    8 o   43.713   16.430  1284.98  1579.34   0.0000   0.0000  1284.98  1579.34  ?   ?    43.713   16.430 0.000000 16.43022 
1 1 1  -10   -9    9 o   55.599   8.1796  2592.98  714.959  2362.36  805.005  3454.25  1555.71   52.649   9.7957   62.502   15.448 -9.852928 18.29208 
1 1 1  -10   -9   11 o   80.864   5.4316  5360.40  707.638  5104.48  746.666  7618.26  2217.78   78.820   5.8882   93.348   15.183 -14.52814 16.28436 
1 1 1  -10   -9   12 o   24.319   7.2097  492.377  304.462  373.668  335.688  1042.86  722.879   22.311   7.6743   35.490   11.223 -13.17915 13.59622 
1 1 1  -10   -9   13 o   89.713   6.4126  6615.89  926.142  6069.83  1171.87  7524.40  1511.55   85.421   8.5817   94.791   9.9906 -9.370148 13.17034 
1 1 1  -10   -9   14 o  179.063   8.2041 26335.43  2380.63 23919.91  3250.81 29129.06  3495.99  168.998   11.947  186.733   11.610 -17.73544 16.65936 
1 1 1  -10   -9   15 o  153.735   6.9251 19335.68  1725.26 16286.56  2665.41 21534.31  2263.35  139.323   11.920  161.577   8.6758 -22.25400 14.74320 
1 1 1  -10   -9   16 o  118.489   5.5769 11462.84  1070.84 11503.52  1350.23 11393.89  1758.01  118.221   7.0805  116.982   9.3517 1.239586 11.72978 
1 1 1  -10   -9   17 o  177.288   6.1510 25757.34  1767.17 24613.66  2316.16 27350.58  2733.74  172.518   8.2847  181.139   9.3448 -8.620178 12.48850 
1 1 1  -10   -9   18 o   65.431   12.438  3733.57  1270.61  3849.21  1400.23  3194.26  3023.81   66.083   13.531   61.567   22.814 4.515285 26.52462 
1 1 1  -10   -9   19 o  169.392   10.534 24278.42  2877.42 25375.26  3603.24 22347.80  4780.48  171.255   13.083  154.927   19.471 16.32770 23.45792 
1 1 1  -10   -9   20 o   55.640   23.057  2071.68  3403.55   0.0000   0.0000  2071.68  3403.55  ?   ?    55.640   23.057 0.000000 23.05682 
1 1 1  -10   -9   21 o   56.155   8.9364  2685.45  785.969  2474.54  866.327  3666.73  1868.66   53.436   10.378   62.867   17.629 -9.430866 20.45749 
1 1 1  -10   -8    1 o  170.710   6.0259 23773.14  1667.02 23189.54  2328.47 24386.80  2387.68  167.807   8.5914  172.311   8.5508 -4.503372 12.12140 
1 1 1  -10   -8    2 o   60.945   9.6014  3131.00  916.888  2790.33  1066.97  4092.90  1792.89   56.931   11.946   68.107   16.433 -11.17591 20.31651 
1 1 1  -10   -8    3 f  111.935   5.1456 10201.33  933.375 10125.32  1327.61 10275.61  1312.50  110.987   7.4243  111.841   7.2814 -0.8544235 10.39901 
1 1 1  -10   -8    4 o  119.287   5.1165 11585.05  989.064 11429.28  1392.94 11743.44  1404.63  117.966   7.3227  119.591   7.2825 -1.624969 10.32747 
1 1 1  -10   -8    5 o   33.070   7.9635  932.106  421.667  1031.69  627.258  849.996  569.564   35.043   10.338   32.118   9.9328 2.924416 14.33635 
1 1 1  -10   -8    6 o   85.123   5.0519  5919.87  693.758  5639.80  966.013  6218.16  996.963   82.705   7.2820   86.899   7.1428 -4.194496 10.20031 
1 1 1  -10   -8    7 o  266.002   8.1719 58069.28  3522.59 57698.87  4974.15 58441.95  4989.28  263.430   11.652  265.144   11.612 -1.714081 16.44999 
1 1 1  -10   -8    8 o  243.867   8.6630 48892.09  3423.55 47588.14  5846.02 49572.71  4223.56  236.558   15.332  244.657   10.653 -8.098846 18.66997 
1 1 1  -10   -8    9 o  132.861   10.399 14694.12  2221.10 14694.12  2221.10   0.0000   0.0000  132.861   10.399  ?   ?  0.000000 10.39904 
1 1 1  -10   -8   12 o  188.135   6.3046 28955.85  1922.13 30090.13  2646.25 27689.04  2796.58  191.021   8.5486  182.647   9.4810 8.373749 12.76590 
1 1 1  -10   -8   13 o   80.605   4.4945  5307.65  584.740  4141.97  701.174  7969.69  1059.60   70.895   6.1645   98.399   6.6847 -27.50362 9.093156 
1 1 1  -10   -8   14 o  320.995   13.338 86973.11  6937.97 82843.38  9737.84 91230.69  9887.42  305.577   19.771  321.704   19.051 -16.12711 27.45544 
1 1 1  -10   -8   15 o  151.570   7.3238 18819.00  1798.91 16105.02  2412.18 22219.73  2700.18  138.946   10.798  163.553   10.239 -24.60695 14.88072 
1 1 1  -10   -8   16 o  109.284   6.9267  9812.25  1220.37  8289.81  1837.82 11013.00  1632.15   99.124   11.664  115.333   8.7991 -16.20950 14.61102 
1 1 1  -10   -8   17 o  137.776   5.6143 15509.30  1253.51 14752.15  1598.52 16718.38  2020.01  133.767   7.4030  141.926   8.8266 -8.159332 11.52008 
1 1 1  -10   -8   18 o  120.277   7.1978 11948.81  1396.50 13490.76  2203.08 10913.07  1805.60  126.345   10.866  113.969   9.8739 12.37598 14.68196 
1 1 1  -10   -8   19 o   83.883   11.069  6014.00  1467.89  6375.80  1636.17  4521.57  3323.08   86.002   12.072   69.147   24.125 16.85475 26.97708 
1 1 1  -10   -8   20 o   60.188   7.5479  3048.49  719.998  3076.66  735.596  2405.21  3514.95   60.429   7.6855   57.396   23.572 3.033085 24.79318 
1 1 1  -10   -8   21 o   76.812   13.407  5224.59  1608.19   0.0000   0.0000  5224.59  1608.19  ?   ?    76.812   13.407 0.000000 13.40745 
1 1 1  -10   -8   22 o  117.407   7.6724 11454.66  1451.74 11512.94  1822.07 11353.35  2402.36  116.842   9.7109  114.161   13.231 2.680847 16.41214 
1 1 1  -10   -7    1 o   32.625   14.064 -66.5490  1351.20 -66.5490  1351.20   0.0000   0.0000   32.625   14.064  ?   ?  0.000000 14.06366 
1 1 1  -10   -7    2 o  148.846   8.1012 18192.27  1946.73 15861.53  2872.14 20173.02  2647.72  137.484   13.048  156.071   10.530 -18.58664 16.76684 
1 1 1  -10   -7    3 o  134.462   10.177 14972.39  2201.23   0.0000   0.0000 14972.39  2201.23  ?   ?   134.462   10.177 0.000000 10.17749 
1 1 1  -10   -7    4 o  178.118   8.7773 26026.34  2533.52 22332.26  3648.92 29464.82  3520.42  162.934   13.954  188.329   11.591 -25.39453 18.14059 
1 1 1  -10   -7    5 o  182.506   8.9176 27342.86  2637.44 24063.61  3804.43 30377.15  3659.58  169.091   14.010  191.069   11.878 -21.97778 18.36762 
1 1 1  -10   -7    6 o  137.285   5.3478 15345.98  1189.76 15114.73  1679.18 15579.10  1685.98  135.689   7.6680  137.784   7.5801 -2.094818 10.78215 
1 1 1  -10   -7    7 f   74.103   4.9230  4488.06  587.813  4471.11  818.763  4506.09  844.419   73.649   6.9421   73.904   7.1397 -0.2542877 9.958271 
1 1 1  -10   -7    8 o   94.262   5.0285  7253.67  765.352  7360.39  1077.33  7144.94  1087.48   94.611   7.0780   93.173   7.2597 1.437805 10.13906 
1 1 1  -10   -7    9 o   37.318   7.7584  1182.96  453.889  1672.15  705.753  837.915  592.731   44.144   10.086   32.066   10.165 12.07763 14.32012 
1 1 1  -10   -7   10 o   87.146   4.7001  6198.10  661.306  6850.22  859.490  5251.88  1035.32   91.459   5.8294   79.591   8.1416 11.86800 10.01339 
1 1 1  -10   -7   11 o  207.091   9.7408 35426.50  3268.98 36555.94  4504.64 34170.00  4751.28  208.205   13.422  200.473   14.728 7.731949 19.92691 
1 1 1  -10   -7   12 o  143.255   12.420 17316.26  2854.81   0.0000   0.0000 17316.26  2854.81  ?   ?   143.255   12.420 0.000000 12.42023 
1 1 1  -10   -7   13 o  119.321   5.4959 11621.69  1062.70  9292.32  1600.53 13458.23  1421.17  105.542   9.4584  127.958   6.8789 -22.41665 11.69529 
1 1 1  -10   -7   14 o   63.683   4.9741  3326.70  509.255  3510.09  629.032  2977.85  867.552   65.246   6.0170   59.293   9.3378 5.953167 11.10852 
1 1 1  -10   -7   15 o  225.691   9.9043 42199.44  3622.39 40658.46  5043.18 43841.77  5206.38  218.530   14.320  227.026   14.223 -8.495560 20.18338 
1 1 1  -10   -7   16 o  218.209   9.9417 39363.15  3515.51 40856.83  4889.68 37764.89  5057.96  219.922   13.790  210.682   14.911 9.240540 20.31003 
1 1 1  -10   -7   17 o  255.766   9.4789 54097.35  3928.79 54464.32  6548.93 53891.02  4910.59  251.413   16.160  253.778   11.941 -2.364944 20.09259 
1 1 1  -10   -7   18 o  157.544   7.6572 20462.32  1954.90 21780.90  3094.37 19586.50  2521.91  160.154   12.010  152.793   10.245 7.361557 15.78598 
1 1 1  -10   -7   19 o  116.830   10.108 11483.31  1894.94 11234.17  2182.31 12246.84  3820.39  114.737   11.910  113.910   21.484 0.8279037 24.56471 
1 1 1  -10   -7   20 o   36.105   13.964  820.249  1161.86  681.680  1229.11  1983.67  3561.43   35.597   14.181   56.559   23.524 -20.96129 27.46770 
1 1 1  -10   -7   21 o   17.730   7.5241   20.810  375.866   19.283  397.773   33.541  1148.44   18.195   7.7316   30.021   12.953 -11.82575 15.08515 
1 1 1  -10   -6    1 o  102.558   7.4362  8631.47  1227.48  8631.47  1227.48   0.0000   0.0000  102.558   7.4362  ?   ?  0.000000 7.436195 
1 1 1  -10   -6    2 o  103.129   6.0911  8690.88  1013.44  9330.11  1216.77  7243.04  1831.21  106.715   7.0761   92.787   12.496 13.92756 14.36063 
1 1 1  -10   -6    3 o   60.586   6.6966  3028.21  646.489  3069.18  738.221  2893.40  1339.08   60.835   7.6578   57.837   14.355 2.998486 16.26956 
1 1 1  -10   -6    4 o  168.861   8.1307 23316.23  2224.93 24621.08  3261.84 22180.87  3042.63  172.293   11.753  163.557   11.554 8.735779 16.48082 
1 1 1  -10   -6    5 o  188.412   8.9598 29095.94  2735.65 27276.03  3944.87 30781.93  3796.95  180.625   13.576  192.483   12.236 -11.85817 18.27694 
1 1 1  -10   -6    6 o   55.672   7.0775  2570.00  624.079  2305.02  1091.10  2698.84  760.818   51.690   13.030   56.793   8.5303 -5.103348 15.57365 
1 1 1  -10   -6    7 o  194.047   9.1468 30919.87  2876.29 29528.99  4154.78 32199.96  3985.86  187.611   13.762  196.493   12.584 -8.881897 18.64760 
1 1 1  -10   -6    8 o  121.735   5.0766 12060.57  1001.48 12929.11  1348.52 10992.40  1495.47  125.674   6.6451  115.568   8.0352 10.10574 10.42697 
1 1 1  -10   -6    9 o  128.187   5.0977 13377.54  1058.94 14379.17  1439.74 12197.13  1562.97  132.501   6.7273  121.735   7.9668 10.76575 10.42715 
1 1 1  -10   -6   10 o  181.773   5.8898 26951.74  1734.93 26052.44  2392.53 27949.04  2519.52  178.134   8.2881  184.463   8.4285 -6.328812 11.82085 
1 1 1  -10   -6   11 o   92.355   5.6335  6980.15  839.106  7459.15  1363.12  6687.90  1064.75   94.785   8.9816   90.077   7.3585 4.708305 11.61103 
1 1 1  -10   -6   12 o  223.056   10.150 41181.86  3668.79 41190.33  5078.19 41172.61  5306.24  220.406   14.295  219.882   14.981 0.5238190 20.70671 
1 1 1  -10   -6   14 o  239.065   8.8744 47241.57  3438.04 51354.34  5817.17 45033.81  4262.06  244.673   14.740  231.968   11.338 12.70454 18.59630 
1 1 1  -10   -6   15 o  225.885   10.157 42435.19  3718.04 43482.98  5185.55 41326.64  5333.78  225.476   14.265  219.092   15.115 6.384552 20.78399 
1 1 1  -10   -6   16 o   47.634   6.8874  1894.67  516.218  1669.48  610.766  2457.83  965.880   44.267   8.8237   53.342   11.511 -9.074982 14.50405 
1 1 1  -10   -6   17 o   94.253   5.4263  7266.57  825.307  5990.31  968.382 10653.92  1577.64   85.248   7.0737  113.459   8.6456 -28.21075 11.17066 
1 1 1  -10   -6   18 o  120.252   9.7911 12094.03  1891.44 12405.08  2175.69 11131.45  3827.36  121.225   11.202  108.562   22.495 12.66336 25.12951 
1 1 1  -10   -6   19 o  131.237   6.3742 14136.97  1355.61 10610.69  1815.08 18585.14  2038.58  112.210   10.090  149.527   8.4476 -37.31692 13.15909 
1 1 1  -10   -6   20 o   85.974   7.2561  6138.59  1001.50  6298.73  1936.12  6080.09  1170.22   84.099   14.744   85.146   8.5988 -1.046944 17.06816 
1 1 1  -10   -6   21 o   61.475   5.1650  3119.98  509.781  2645.24  727.935  3576.90  714.140   55.723   8.3158   65.423   6.8369 -9.699478 10.76548 
1 1 1  -10   -6   22 o  101.484   7.2900  8555.82  1190.92  8802.93  1502.34  8137.97  1953.59  102.229   9.1660   96.554   12.801 5.674644 15.74432 
1 1 1  -10   -5    1 o   69.752   12.108  4120.43  1318.96   0.0000   0.0000  4120.43  1318.96  ?   ?    69.752   12.108 0.000000 12.10772 
1 1 1  -10   -5    2 o  158.036   11.050 20623.39  2812.21 20623.39  2812.21   0.0000   0.0000  158.036   11.050  ?   ?  0.000000 11.05039 
1 1 1  -10   -5    3 o   23.593   9.1369  290.537  497.958  290.537  497.958   0.0000   0.0000   23.593   9.1369  ?   ?  0.000000 9.136909 
1 1 1  -10   -5    4 o  296.894   10.095 72307.00  4857.08 70644.32  5931.23 75691.88  8462.76  292.501   12.513  299.652   17.504 -7.150299 21.51645 
1 1 1  -10   -5    5 o  110.261   7.3517  9961.26  1306.08  9346.07  1813.25 10624.59  1882.86  106.121   10.689  113.287   10.371 -7.165291 14.89379 
1 1 1  -10   -5    6 o  230.612   10.114 43679.88  3779.80 44356.62  5423.71 43040.84  5270.47  230.292   14.609  226.935   14.406 3.356491 20.51723 
1 1 1  -10   -5    7 f  236.032   10.286 45827.08  3934.54 48034.59  5536.86 43575.30  5592.12  239.582   14.327  227.673   15.245 11.90878 20.92043 
1 1 1  -10   -5    8 o  233.822   10.210 45020.57  3868.88 47115.92  5444.83 42883.77  5498.41  237.030   14.241  225.607   15.127 11.42247 20.77576 
1 1 1  -10   -5    9 o  149.723   5.6315 18261.86  1366.36 21758.00  1897.88 14499.82  1968.73  163.154   7.1782  132.508   9.2258 30.64592 11.68937 
1 1 1  -10   -5   10 o  221.502   7.2376 40139.41  2597.93 46063.11  3644.82 34022.00  3703.94  236.460   9.5118  202.219   11.349 34.24028 14.80763 
1 1 1  -10   -5   11 o  141.920   6.2365 16444.77  1434.29 18082.61  2423.46 15561.81  1779.39  147.555   10.198  137.491   8.0210 10.06342 12.97414 
1 1 1  -10   -5   12 o  156.604   6.3977 20037.51  1623.62 19708.04  2741.72 20215.45  2014.92  153.674   11.084  156.749   7.9584 -3.074814 13.64507 
1 1 1  -10   -5   13 o  128.229   11.876 13840.37  2439.72   0.0000   0.0000 13840.37  2439.72  ?   ?   128.229   11.876 0.000000 11.87560 
1 1 1  -10   -5   14 o  119.570   6.7968 11752.04  1311.55 11752.04  1311.55   0.0000   0.0000  119.570   6.7968  ?   ?  0.000000 6.796791 
1 1 1  -10   -5   15 o  155.597   5.6799 19785.78  1432.19 19866.41  1929.60 19686.88  2137.09  155.370   7.6638  154.137   8.5899 1.232346 11.51175 
1 1 1  -10   -5   16 o   89.873   11.368  6843.24  1618.63   0.0000   0.0000  6843.24  1618.63  ?   ?    89.873   11.368 0.000000 11.36797 
1 1 1  -10   -5   17 o  109.914   7.9134  9968.83  1400.09  9706.71  1941.73 10252.71  2020.67  107.446   11.322  110.408   11.461 -2.961563 16.11023 
1 1 1  -10   -5   18 o   16.434   7.0083  -2.5569  328.966  -7.3052  444.021   3.2209  489.796   19.011   8.1255   20.062   8.5535 -1.051779 11.79773 
1 1 1  -10   -5   19 o  133.919   7.3657 14830.37  1592.37 13941.07  2110.39 16005.97  2426.44  128.644   10.207  137.489   10.982 -8.845184 14.99302 
1 1 1  -10   -5   20 o  211.393   14.809 38985.77  5040.87 38985.77  5040.87   0.0000   0.0000  211.393   14.809  ?   ?  0.000000 14.80850 
1 1 1  -10   -5   21 o   83.119   4.8689  5675.45  652.961  5802.58  953.163  5563.03  896.309   83.409   7.1199   81.752   6.8281 1.657532 9.864898 
1 1 1  -10   -5   22 o   79.499   7.2739  5272.97  926.701  5043.39  1088.76  5876.57  1765.41   77.200   8.8635   81.096   13.936 -3.896095 16.51558 
1 1 1  -10   -4    1 o  275.953   16.919 63763.75  7529.30   0.0000   0.0000 63763.75  7529.30  ?   ?   275.953   16.919 0.000000 16.91864 
1 1 1  -10   -4    2 o  254.578   15.899 54086.95  6526.37   0.0000   0.0000 54086.95  6526.37  ?   ?   254.578   15.899 0.000000 15.89915 
1 1 1  -10   -4    5 o  258.160   11.307 54786.31  4730.15 58558.19  6626.37 50867.32  6754.34  264.817   15.509  245.992   17.049 18.82460 23.04726 
1 1 1  -10   -4    6 o   42.039   9.2307  1502.35  611.630  1681.83  686.027  806.877  1350.42   44.452   9.7882   38.666   15.026 5.786636 17.93312 
1 1 1  -10   -4    7 o   70.170   4.4290  4015.62  501.047  4500.48  655.804  3335.73  776.583   74.180   5.4945   63.461   7.7097 10.71904 9.467309 
1 1 1  -10   -4    8 f  139.862   7.2189 16009.93  1630.59 17427.93  2277.12 14517.65  2336.00  145.365   9.7226  132.280   10.997 13.08487 14.67875 
1 1 1  -10   -4    9 o   43.651   5.4926  1575.41  379.925  798.908  466.780  3099.50  653.953   30.856   8.8656   61.274   6.6948 -30.41846 11.10940 
1 1 1  -10   -4   10 o  138.550   4.9205 15620.22  1104.77 15400.53  1520.44 15865.95  1607.98  137.301   6.8334  139.127   7.1563 -1.825867 9.894846 
1 1 1  -10   -4   11 o   78.597   4.3688  5039.22  554.254  5113.65  731.132  4938.66  849.867   78.985   5.7516   77.428   6.8437 1.557045 8.939633 
1 1 1  -10   -4   12 o   84.766   5.4815  5881.44  748.934  5949.84  1200.51  5837.85  958.270   84.573   8.8927   84.164   7.0921 0.4093018 11.37442 
1 1 1  -10   -4   13 o   98.872   7.3428  8054.44  1168.10  8225.54  1473.15  7764.68  1917.07   99.448   9.2469   95.516   12.700 3.931870 15.70979 
1 1 1  -10   -4   14 o   64.212   16.125  3678.95  1675.58   0.0000   0.0000  3678.95  1675.58  ?   ?    64.212   16.125 0.000000 16.12507 
1 1 1  -10   -4   15 o   72.397   4.7846  4291.31  558.170  4675.70  719.580  3710.64  884.418   75.381   5.9387   66.552   8.3867 8.828674 10.27643 
1 1 1  -10   -4   16 o  116.993   10.574 11497.61  1983.00   0.0000   0.0000 11497.61  1983.00  ?   ?   116.993   10.574 0.000000 10.57371 
1 1 1  -10   -4   17 f   62.632   6.6660  3244.75  666.175  2823.42  805.011  4160.20  1186.60   57.900   8.8616   70.004   10.808 -12.10452 13.97630 
1 1 1  -10   -4   18 o   70.978   5.6923  4139.39  649.228  3557.05  865.869  4887.19  981.203   65.203   8.3892   76.680   8.0147 -11.47717 11.60229 
1 1 1  -10   -4   19 o  223.230   8.1418 41231.88  2945.28 43757.77  5209.26 40045.03  3570.81  224.712   14.381  218.794   10.071 5.917892 17.55648 
1 1 1  -10   -4   20 o  193.505   8.7180 31107.03  2733.78 35057.16  4049.61 27799.62  3705.54  202.569   12.396  180.016   12.786 22.55305 17.80814 
1 1 1  -10   -4   21 o   76.774   7.0654  4916.92  869.172  4377.28  1587.87  5147.79  1038.58   69.325   14.596   78.146   8.3296 -8.820366 16.80514 
1 1 1  -10   -4   22 o   60.110   7.9041  3056.09  751.271  3063.89  858.745  3030.66  1550.93   59.775   9.1570   56.988   16.089 2.787151 18.51244 
1 1 1  -10   -4   23 o   32.642   9.8709  907.854  566.549  708.426  600.438  2526.44  1710.58   29.979   10.266   52.810   17.315 -22.83027 20.12979 
1 1 1  -10   -3    1 f  289.456   8.0196 68293.45  3761.74 68136.24  5319.07 68450.77  5320.74  288.254   11.387  288.926   11.364 -0.6715088 16.08727 
1 1 1  -10   -3    2 o  151.798   7.5730 18770.05  1862.91   0.0000   0.0000 18770.05  1862.91  ?   ?   151.798   7.5730 0.000000 7.573020 
1 1 1  -10   -3    3 o  155.564   7.9471 19776.36  1996.73   0.0000   0.0000 19776.36  1996.73  ?   ?   155.564   7.9471 0.000000 7.947056 
1 1 1  -10   -3    6 o   98.386   10.281  8019.18  1614.96   0.0000   0.0000  8019.18  1614.96  ?   ?    98.386   10.281 0.000000 10.28091 
1 1 1  -10   -3    7 o   22.507   6.4972  421.228  250.169  298.693  259.148  2098.10  958.669   19.902   6.7446   49.481   12.065 -29.57843 13.82183 
1 1 1  -10   -3    8 o  195.162   6.8219 31054.61  2157.53 29080.87  2599.27 35426.99  3868.71  188.533   8.5076  206.935   11.583 -18.40216 14.37172 
1 1 1  -10   -3    9 o   62.961   5.5874  3252.07  564.152  3312.40  756.698  3176.57  846.495   63.232   7.5329   61.674   8.7122 1.558216 11.51723 
1 1 1  -10   -3   10 o  238.705   10.458 47024.73  4045.51 50351.34  5695.67 43637.76  5747.10  244.620   14.432  226.885   15.728 17.73489 21.34603 
1 1 1  -10   -3   11 o  144.586   5.3899 17031.62  1262.89 18568.44  1739.51 15318.77  1836.42  150.662   7.1247  136.358   8.3509 14.30382 10.97719 
1 1 1  -10   -3   12 o  161.645   6.5941 21359.17  1727.32 23744.00  2922.47 20078.75  2141.40  168.896   10.733  156.052   8.4999 12.84381 13.69134 
1 1 1  -10   -3   13 f   84.580   5.0236  5847.85  685.461  6184.13  1278.26  5712.12  812.099   86.097   9.3099   83.424   6.0482 2.672974 11.10203 
1 1 1  -10   -3   15 o  116.457   4.6190 11051.55  871.709 10811.87  1232.44 11291.48  1233.12  114.651   6.6621  117.211   6.5178 -2.560272 9.320159 
1 1 1  -10   -3   16 o  172.334   11.719 25067.61  3253.22 25067.61  3253.22   0.0000   0.0000  172.334   11.719  ?   ?  0.000000 11.71855 
1 1 1  -10   -3   17 o   43.946   8.9274  1648.78  614.084  1648.78  614.084   0.0000   0.0000   43.946   8.9274  ?   ?  0.000000 8.927413 
1 1 1  -10   -3   18 o  125.700   5.6804 12899.74  1157.10 12705.67  1454.23 13234.64  1910.30  124.252   7.2538  126.166   9.4111 -1.914276 11.88217 
1 1 1  -10   -3   19 o   53.227   5.5460  2342.24  471.342  2730.92  653.518  1920.87  680.454   57.155   7.2166   47.300   9.2085 9.855129 11.69943 
1 1 1  -10   -3   20 o   56.134   14.972  2843.99  1386.99  2843.99  1386.99   0.0000   0.0000   56.134   14.972  ?   ?  0.000000 14.97180 
1 1 1  -10   -3   21 o   39.426   6.1890  1309.23  382.392  1077.35  534.753  1551.88  547.024   35.191   9.2539   42.481   8.2435 -7.289314 12.39313 
1 1 1  -10   -3   22 o   91.919   7.1984  7052.42  1063.68  6943.39  1321.73  7252.81  1791.94   90.400   9.1482   90.658   12.532 -0.2580109 15.51612 
1 1 1  -10   -3   23 f   60.626   8.7976  3130.96  839.078  2550.17  914.555  6220.32  2109.28   53.942   10.838   82.032   16.440 -28.09001 19.69091 
1 1 1  -10   -2    1 o   94.326   4.5116  7221.73  689.633  7040.93  957.596  7416.54  993.998   92.838   6.4042   95.285   6.4757 -2.446846 9.107609 
1 1 1  -10   -2    2 o  102.146   4.5529  8469.03  753.638  8491.36  1062.12  8446.39  1069.53  101.987   6.4598  101.708   6.5235 0.2790527 9.180711 
1 1 1  -10   -2    3 o  337.171   19.971 95625.56 10863.52   0.0000   0.0000 95625.56 10863.52  ?   ?   337.171   19.971 0.000000 19.97117 
1 1 1  -10   -2    4 o  128.874   7.0481 13558.35  1466.37   0.0000   0.0000 13558.35  1466.37  ?   ?   128.874   7.0481 0.000000 7.048062 
1 1 1  -10   -2    5 o  188.884   12.727 29491.72  3872.96   0.0000   0.0000 29491.72  3872.96  ?   ?   188.884   12.727 0.000000 12.72717 
1 1 1  -10   -2    8 o  124.735   4.9372 12646.54  997.978 10940.29  1165.65 17330.93  1931.40  115.741   6.2378  145.387   8.2315 -29.64545 10.32796 
1 1 1  -10   -2    9 o   87.080   8.0860  6254.39  1128.04  6254.39  1128.04   0.0000   0.0000   87.080   8.0860  ?   ?  0.000000 8.086044 
1 1 1  -10   -2   10 o  173.559   11.797 25077.46  3298.41   0.0000   0.0000 25077.46  3298.41  ?   ?   173.559   11.797 0.000000 11.79743 
1 1 1  -10   -2   11 o  114.257   5.1562 10630.39  954.713  8954.03  1176.75 13858.99  1633.07  104.418   6.9947  129.821   7.7987 -25.40325 10.47597 
1 1 1  -10   -2   12 o  222.994   9.9578 41109.94  3598.44 43790.94  5055.52 38356.82  5123.06  227.731   13.764  212.288   14.988 15.44342 20.34903 
1 1 1  -10   -2   13 o   81.626   4.4131  5436.91  581.589  5273.94  828.499  5595.23  816.613   80.069   6.4396   82.541   6.1492 -2.471214 8.903980 
1 1 1  -10   -2   15 o  175.520   5.6675 25177.90  1612.05 24920.91  2282.66 25433.61  2276.90  173.847   8.1025  175.665   7.9984 -1.818100 11.38530 
1 1 1  -10   -2   16 o  247.159   7.3717 50254.89  2952.57 51088.57  4178.70 49423.71  4172.44  247.342   10.425  243.165   10.588 4.177505 14.85938 
1 1 1  -10   -2   17 o   49.907   8.7533  2111.98  682.115  2111.98  682.115   0.0000   0.0000   49.907   8.7533  ?   ?  0.000000 8.753252 
1 1 1  -10   -2   18 o  139.546   5.9960 15913.41  1355.92 16476.14  2423.20 15656.90  1636.02  140.308   10.739  137.936   7.3455 2.371613 13.01080 
1 1 1  -10   -2   19 o   78.704   4.9343  5077.80  626.151  4931.65  892.661  5219.36  878.529   77.047   7.2342   79.367   6.8992 -2.320045 9.996615 
1 1 1  -10   -2   20 o  159.988   12.902 22062.46  3316.62 22062.46  3316.62   0.0000   0.0000  159.988   12.902  ?   ?  0.000000 12.90213 
1 1 1  -10   -2   21 o   41.363   8.2381  1473.75  532.797  815.110  1476.97  1572.28  571.261   38.421   15.463   42.672   8.5588 -4.251186 17.67350 
1 1 1  -10   -2   22 f   53.730   8.6244  2477.28  725.531  2518.37  809.070  2308.60  1639.45   53.838   9.6268   50.316   16.964 3.521564 19.50560 
1 1 1  -10   -2   23 f   70.261   5.6486  4079.80  637.709  4107.11  916.781  4054.20  887.638   69.732   8.2744   69.351   8.0478 0.3810349 11.54267 
1 1 1  -10   -1    1 o  294.391   17.700 72222.83  8404.85 72222.83  8404.85   0.0000   0.0000  294.391   17.700  ?   ?  0.000000 17.69993 
1 1 1  -10   -1    2 o  127.123   10.417 13295.03  2127.17 13295.03  2127.17   0.0000   0.0000  127.123   10.417  ?   ?  0.000000 10.41728 
1 1 1  -10   -1    3 o  150.285   5.7977 18351.46  1411.97 17161.22  2385.81 18993.08  1751.68  144.546   10.252  152.785   7.0749 -8.238113 12.45602 
1 1 1  -10   -1    4 f  337.022   9.8394 92815.59  5373.83 97531.70  7582.86 88057.23  7616.75  344.162   13.596  326.707   14.387 17.45541 19.79459 
1 1 1  -10   -1    5 o  343.306   14.122 97293.70  7856.37   0.0000   0.0000 97293.70  7856.37  ?   ?   343.306   14.122 0.000000 14.12161 
1 1 1  -10   -1    6 o   64.500   10.940  3503.62  1102.61   0.0000   0.0000  3503.62  1102.61  ?   ?    64.500   10.940 0.000000 10.93988 
1 1 1  -10   -1    7 o  151.074   10.686 18824.14  2599.19 18824.14  2599.19   0.0000   0.0000  151.074   10.686  ?   ?  0.000000 10.68569 
1 1 1  -10   -1    8 o  185.224   8.3884 28048.62  2517.86 28048.62  2517.86   0.0000   0.0000  185.224   8.3884  ?   ?  0.000000 8.388388 
1 1 1  -10   -1    9 o  161.101   7.5016 21200.09  1958.43 21200.09  1958.43   0.0000   0.0000  161.101   7.5016  ?   ?  0.000000 7.501608 
1 1 1  -10   -1   10 o   70.125   8.9480  4099.84  993.669   0.0000   0.0000  4099.84  993.669  ?   ?    70.125   8.9480 0.000000 8.947972 
1 1 1  -10   -1   11 o   25.557   6.8366  552.313  288.676   0.0000   0.0000  552.313  288.676  ?   ?    25.557   6.8366 0.000000 6.836612 
1 1 1  -10   -1   12 o   75.505   3.9468  4646.75  481.241  4713.01  688.709  4583.52  672.727   75.811   5.6464   74.764   5.5930 1.046364 7.947583 
1 1 1  -10   -1   13 o  124.080   4.7241 12535.61  949.891 12803.43  1349.96 12272.97  1336.83  124.919   6.6930  122.278   6.7729 2.641174 9.521936 
1 1 1  -10   -1   14 o   34.092   7.1825  988.490  384.295  214.187  647.805  1408.95  477.364   24.979   10.173   40.807   7.4950 -15.82783 12.63565 
1 1 1  -10   -1   15 o  134.451   5.4951 14768.76  1197.28 15134.93  1486.78 14093.25  2019.37  135.822   6.7549  129.896   9.6624 5.925659 11.78942 
1 1 1  -10   -1   16 o  225.854   7.9278 42081.04  2901.61 40107.45  3526.69 46216.30  5104.94  219.392   9.9195  232.358   13.617 -12.96547 16.84686 
1 1 1  -10   -1   17 o  162.357   7.6903 21666.69  2023.36 19142.52  2737.08 24708.23  3004.52  151.003   11.266  171.866   10.843 -20.86253 15.63674 
1 1 1  -10   -1   18 o  127.316   4.8475 13209.95  1000.14 12924.48  1393.55 13513.18  1436.23  125.385   6.8847  128.202   6.9389 -2.817772 9.774859 
1 1 1  -10   -1   19 o   95.884   5.1024  7534.97  789.964  7211.61  1130.28  7843.76  1104.53   93.168   7.5512   97.341   7.0498 -4.172806 10.33051 
1 1 1  -10   -1   20 o  146.805   7.9424 17908.00  1882.48 18808.76  2918.54 17266.26  2463.42  147.960   12.283  142.690   10.732 5.269241 16.31109 
1 1 1  -10   -1   21 o  115.894   8.8684 11334.55  1652.92 10960.17  2344.93 11704.26  2330.30  111.298   13.262  115.470   12.661 -4.172073 18.33556 
1 1 1  -10   -1   22 o   85.222   9.1037  6185.56  1237.81  6185.56  1237.81   0.0000   0.0000   85.222   9.1037  ?   ?  0.000000 9.103686 
1 1 1  -10   -1   23 o   34.798   9.7924  1052.91  575.496  2337.77  2009.97  938.175  600.643   51.677   18.688   33.151   10.192 18.52670 21.28615 
1 1 1  -10    0    1 o  253.276   15.390 53121.61  6286.88   0.0000   0.0000 53121.61  6286.88  ?   ?   253.276   15.390 0.000000 15.39032 
1 1 1  -10    0    2 o  116.851   8.9059 11196.38  1673.72 11196.38  1673.72   0.0000   0.0000  116.851   8.9059  ?   ?  0.000000 8.905903 
1 1 1  -10    0    3 o  263.200   10.433 56632.84  4449.94 50400.85  6219.82 63167.69  6369.17  246.467   15.654  276.560   14.260 -30.09238 21.17520 
1 1 1  -10    0    4 o  149.436   5.2662 18137.61  1275.29 18861.50  1780.65 17375.26  1827.33  152.228   7.2182  145.853   7.7591 6.374771 10.59744 
1 1 1  -10    0    5 o   76.879   3.7350  4795.29  465.323  3762.83  613.124  6197.81  714.603   67.814   5.6301   87.207   5.0786 -19.39256 7.582242 
1 1 1  -10    0    6 o  202.191   13.286 33865.89  4328.96   0.0000   0.0000 33865.89  4328.96  ?   ?   202.191   13.286 0.000000 13.28589 
1 1 1  -10    0    7 o  211.285   13.869 37120.04  4722.39   0.0000   0.0000 37120.04  4722.39  ?   ?   211.285   13.869 0.000000 13.86934 
1 1 1  -10    0    9 o   41.365   6.3591  1426.54  412.624  1426.54  412.624   0.0000   0.0000   41.365   6.3591  ?   ?  0.000000 6.359078 
1 1 1  -10    0   10 o  139.305   9.9688 16065.53  2235.57 16065.53  2235.57   0.0000   0.0000  139.305   9.9688  ?   ?  0.000000 9.968845 
1 1 1  -10    0   11 o   47.544   9.4094  1925.31  699.291   0.0000   0.0000  1925.31  699.291  ?   ?    47.544   9.4094 0.000000 9.409354 
1 1 1  -10    0   12 o  140.046   5.8791 16008.64  1334.26 16609.78  1627.40 14775.98  2330.39  142.424   7.0511  132.953   10.912 9.470581 12.99225 
1 1 1  -10    0   13 o   38.383   6.3135  1235.25  379.050  1935.98  713.722  959.955  447.354   47.580   9.5879   33.510   8.2849 14.07005 12.67148 
1 1 1  -10    0   14 o  106.909   6.5851  9394.75  1135.31  8388.56  1672.43 10254.72  1546.15   99.893   10.488  111.154   8.6517 -11.26151 13.59592 
1 1 1  -10    0   15 o  103.253   6.4076  8771.71  1066.85  8771.71  1066.85   0.0000   0.0000  103.253   6.4076  ?   ?  0.000000 6.407609 
1 1 1  -10    0   16 o   60.050   5.8580  2978.30  562.796  3166.75  642.711  2358.74  1165.38   61.803   6.5154   51.627   13.702 10.17618 15.17204 
1 1 1  -10    0   17 o   63.118   6.9942  3305.45  703.372  2975.48  843.527  4058.42  1274.23   59.365   9.0548   68.705   11.874 -9.339828 14.93271 
1 1 1  -10    0   18 o  180.129   6.2088 26553.80  1812.36 24391.74  2529.19 28835.70  2598.33  171.424   9.1374  186.867   8.5804 -15.44316 12.53456 
1 1 1  -10    0   19 o   26.085   7.7546  571.255  351.865  630.362  475.046  499.413  523.732   27.923   9.1234   26.456   9.5436 1.466389 13.20292 
1 1 1  -10    0   20 o   65.752   8.8603  3664.33  920.059   0.0000   0.0000  3664.33  920.059  ?   ?    65.752   8.8603 0.000000 8.860324 
1 1 1  -10    0   21 o   91.715   7.0782  7024.18  1043.87 10148.65  1971.59  5807.17  1230.49  107.957   11.444   82.407   9.3814 25.54990 14.79790 
1 1 1  -10    0   22 o   83.846   12.222  6207.72  1611.81   0.0000   0.0000  6207.72  1611.81  ?   ?    83.846   12.222 0.000000 12.22182 
1 1 1  -10    1    1 o  425.079   12.045 148074.41  8297.08 150136.50 11715.26 145999.20 11752.51  425.668   16.983  419.596   17.284 6.071747 24.23161 
1 1 1  -10    1    2 o  142.177   7.4109 16495.07  1701.56 20911.26  2388.43 11943.68  2424.72  159.838   9.2607  120.002   12.660 39.83567 15.68522 
1 1 1  -10    1    3 o  262.716   15.777 57278.20  6685.91 57278.20  6685.91   0.0000   0.0000  262.716   15.777  ?   ?  0.000000 15.77741 
1 1 1  -10    1    4 o  242.729   8.4805 48043.60  3335.79 48499.64  4062.80 47100.19  5843.59  243.512   10.296  238.208   15.217 5.304733 18.37304 
1 1 1  -10    1    5 o   91.632   4.2621  6815.25  632.892  6803.47  851.683  6829.78  945.784   91.304   5.7861   91.405   6.4259 -0.1012573 8.647017 
1 1 1  -10    1    6 o  180.663   5.4011 26528.74  1581.28 25917.45  2235.98 27140.34  2236.54  178.278   7.7395  182.461   7.5640 -4.183472 10.82192 
1 1 1  -10    1    7 o  187.097   12.254 28988.08  3694.85 28988.08  3694.85   0.0000   0.0000  187.097   12.254  ?   ?  0.000000 12.25404 
1 1 1  -10    1    8 o  208.993   13.169 36350.21  4437.40   0.0000   0.0000 36350.21  4437.40  ?   ?   208.993   13.169 0.000000 13.16943 
1 1 1  -10    1    9 o  311.217   13.183 80574.86  6648.83   0.0000   0.0000 80574.86  6648.83  ?   ?   311.217   13.183 0.000000 13.18336 
1 1 1  -10    1   10 o  152.085   10.531 19194.85  2579.48 19194.85  2579.48   0.0000   0.0000  152.085   10.531  ?   ?  0.000000 10.53101 
1 1 1  -10    1   12 o   65.938   4.9911  3562.15  529.367  3086.72  986.942  3754.17  627.226   60.182   10.502   67.578   5.7832 -7.395508 11.98878 
1 1 1  -10    1   13 o   27.975   4.9491  656.419  216.154  719.370  324.296  606.094  289.954   29.059   6.9752   26.695   6.7101 2.363546 9.678748 
1 1 1  -10    1   15 o  109.022   4.6943  9694.23  829.358  9272.96  1179.95 10105.56  1165.96  106.009   6.9062  110.789   6.5230 -4.780594 9.499789 
1 1 1  -10    1   16 o  148.946   7.7564 18338.72  1865.70 18276.65  2529.22 18412.82  2763.29  147.411   10.660  147.437   11.661 -0.2528381E-01 15.79861 
1 1 1  -10    1   17 o   57.551   7.5076  2765.16  683.503  2308.37  788.888  4140.46  1368.84   51.977   9.7233   69.143   12.684 -17.16627 15.98202 
1 1 1  -10    1   18 o   12.650   6.0597 -497.3131  354.959 -661.0146  527.143 -361.5129  480.122   15.795   7.5162   16.671   7.6802 -0.8755074 10.74612 
1 1 1  -10    1   19 o   52.083   7.7078  2292.75  630.900  3479.04  1366.93  1971.63  711.181   62.187   13.912   47.730   9.5282 14.45650 16.86218 
1 1 1  -10    1   20 o   88.611   8.9716  6625.85  1270.54   0.0000   0.0000  6625.85  1270.54  ?   ?    88.611   8.9716 0.000000 8.971613 
1 1 1  -10    1   21 o  134.078   6.1254 14863.60  1330.92 14883.86  1677.15 14829.14  2187.24  133.135   7.8078  131.157   10.375 1.978333 12.98504 
1 1 1  -10    1   22 f   70.989   9.1730  4308.81  1030.58  4308.81  1030.58   0.0000   0.0000   70.989   9.1730  ?   ?  0.000000 9.172957 
1 1 1  -10    2    1 o   95.498   4.2730  7400.53  661.280  7238.58  887.999  7602.15  990.806   94.207   5.8455   96.495   6.3721 -2.287636 8.647149 
1 1 1  -10    2    2 o  208.513   6.6245 35357.56  2238.42 37022.45  3138.76 33634.46  3193.15  213.022   9.0924  202.944   9.7093 10.07845 13.30193 
1 1 1  -10    2    3 o  216.265   9.3377 38185.54  3272.52 37525.08  4602.84 38860.66  4653.66  213.135   13.395  216.937   13.302 -3.801697 18.87718 
1 1 1  -10    2    4 o  179.701   11.637 26603.61  3370.58 26603.61  3370.58   0.0000   0.0000  179.701   11.637  ?   ?  0.000000 11.63687 
1 1 1  -10    2    5 o  110.236   5.1064  9872.59  912.211  9476.60  1122.47 10642.82  1565.46  107.726   6.4597  113.870   8.5459 -6.143906 10.71258 
1 1 1  -10    2    6 o  387.639   11.163 123476.80  7012.36 121280.10  9917.59 125672.90  9916.37  381.347   16.048  388.391   15.755 -7.044495 22.48953 
1 1 1  -10    2    7 o  159.337   7.7801 20729.00  2008.89 17684.11  2861.57 23687.89  2820.87  145.877   12.217  169.540   10.316 -23.66370 15.99035 
1 1 1  -10    2    8 o  139.859   6.2028 15936.57  1405.84 21500.00  2057.45 11064.25  1925.43  162.183   7.8283  115.518   10.397 46.66570 13.01447 
1 1 1  -10    2    9 o   96.520   5.7461  7615.96  894.704   0.0000   0.0000  7615.96  894.704  ?   ?    96.520   5.7461 0.000000 5.746139 
1 1 1  -10    2   10 o  114.937   9.4155 10951.40  1738.32   0.0000   0.0000 10951.40  1738.32  ?   ?   114.937   9.4155 0.000000 9.415456 
1 1 1  -10    2   11 o  217.872   14.044 40214.19  4931.90   0.0000   0.0000 40214.19  4931.90  ?   ?   217.872   14.044 0.000000 14.04355 
1 1 1  -10    2   12 o   80.105   5.6732  5263.09  731.691  5263.09  731.691   0.0000   0.0000   80.105   5.6732  ?   ?  0.000000 5.673197 
1 1 1  -10    2   13 o  136.297   5.6117 15167.57  1239.48 14975.59  1532.17 15531.13  2108.51  134.964   7.0297  136.617   9.5846 -1.652649 11.88618 
1 1 1  -10    2   14 o  164.039   11.283 22669.89  2981.02   0.0000   0.0000 22669.89  2981.02  ?   ?   164.039   11.283 0.000000 11.28265 
1 1 1  -10    2   15 o   48.062   4.3550  1897.93  335.508  2014.10  490.003  1795.39  460.344   49.168   6.2943   46.379   6.2870 2.788349 8.896318 
1 1 1  -10    2   16 o  126.720   7.3687 13252.39  1506.65 14109.96  2021.54 12180.81  2259.76  129.932   9.6701  119.777   11.795 10.15538 15.25246 
1 1 1  -10    2   18 o  226.423   8.2084 42439.07  3011.88 43749.94  3717.96 39936.55  5137.04  228.701   10.032  214.100   14.899 14.60117 17.96148 
1 1 1  -10    2   19 o  151.198   6.1332 18801.84  1502.77 21861.33  2812.12 17578.88  1777.93  160.182   10.898  145.454   7.5689 14.72769 13.26875 
1 1 1  -10    2   20 o   82.730   7.1615  5710.46  950.636  4161.78  1574.41  6599.04  1192.57   67.381   14.821   88.510   8.4158 -21.12852 17.04400 
1 1 1  -10    2   21 o   47.177   5.9653  1867.50  445.869  1816.21  698.204  1902.82  579.395   45.330   9.7910   47.059   7.8759 -1.728893 12.56561 
1 1 1  -10    2   22 o   47.370   15.380  2025.44  1350.74   0.0000   0.0000  2025.44  1350.74  ?   ?    47.370   15.380 0.000000 15.37972 
1 1 1  -10    3    1 o  250.830   8.8082 51321.73  3580.32 52869.91  4361.81 48124.23  6268.45  254.207   10.588  240.482   16.179 13.72449 19.33582 
1 1 1  -10    3    2 o  358.388   12.183 105458.80  7075.36 110304.10  8646.16 95636.75 12310.14  365.482   14.598  335.154   22.801 30.32840 27.07383 
1 1 1  -10    3    3 o   35.528   6.6010  1059.71  366.054  312.816  445.009  2622.55  643.719   23.062   8.7100   56.298   7.2223 -33.23606 11.31484 
1 1 1  -10    3    4 o  145.783   7.1511 17310.18  1689.41 17409.79  2357.67 17205.06  2422.00  145.497   10.061  144.560   10.408 0.9371185 14.47627 
1 1 1  -10    3    5 o   57.885   4.0242  2732.93  375.142  2405.66  520.647  3086.29  540.999   54.045   6.0485   61.370   5.4981 -7.325062 8.173935 
1 1 1  -10    3    6 o  285.898   8.3229 66795.88  3856.04 64296.80  5451.80 69297.65  5454.74  279.203   12.049  290.042   11.605 -10.83960 16.72931 
1 1 1  -10    3    7 o  158.761   6.1586 20530.03  1584.47 21311.15  2774.61 20152.02  1930.15  160.563   10.725  157.081   7.5825 3.481339 13.13484 
1 1 1  -10    3    8 o  116.729   6.5762 11149.89  1238.91 10200.25  1788.42 12026.11  1717.89  110.889   10.062  120.780   8.8384 -9.890480 13.39244 
1 1 1  -10    3    9 o   88.352   4.1009  6344.15  587.161  6614.79  838.844  6084.18  822.151   89.900   5.7887   86.183   5.9227 3.717293 8.281754 
1 1 1  -10    3   10 f  148.680   10.686 18416.01  2557.62   0.0000   0.0000 18416.01  2557.62  ?   ?   148.680   10.686 0.000000 10.68647 
1 1 1  -10    3   11 o   77.183   8.8285  4971.78  1084.39   0.0000   0.0000  4971.78  1084.39  ?   ?    77.183   8.8285 0.000000 8.828507 
1 1 1  -10    3   12 o   48.632   4.4849  1941.64  349.472  1974.44  582.847  1923.24  436.674   48.456   7.6785   48.206   5.7003 0.2503853 9.563088 
1 1 1  -10    3   13 o   93.026   6.1836  7112.40  926.869  7112.40  926.869   0.0000   0.0000   93.026   6.1836  ?   ?  0.000000 6.183568 
1 1 1  -10    3   14 o   64.834   9.3399  3560.89  952.988  3560.89  952.988   0.0000   0.0000   64.834   9.3399  ?   ?  0.000000 9.339912 
1 1 1  -10    3   15 f  113.401   6.4331 10588.73  1177.34   0.0000   0.0000 10588.73  1177.34  ?   ?   113.401   6.4331 0.000000 6.433105 
1 1 1  -10    3   16 o  102.913   6.7997  8724.64  1127.62  9919.49  1524.19  7279.92  1675.99  109.220   8.6832   92.557   11.416 16.66241 14.34289 
1 1 1  -10    3   17 f  208.368   7.8148 35767.72  2638.78 35495.92  3220.73 36322.74  4602.40  206.704   9.6150  205.979   13.869 0.7244720 16.87583 
1 1 1  -10    3   18 f   79.160   5.6937  5164.32  725.514  4938.77  871.697  5672.79  1308.82   77.054   7.0594   81.580   10.117 -4.525955 12.33673 
1 1 1  -10    3   19 o  130.593   12.522 14800.94  2617.45 14800.94  2617.45   0.0000   0.0000  130.593   12.522  ?   ?  0.000000 12.52162 
1 1 1  -10    3   20 o   50.192   7.5227  2142.52  593.034  2340.10  1518.65  2106.98  644.180   50.260   16.307   49.515   8.3234 0.7447090 18.30849 
1 1 1  -10    3   21 o   83.047   7.2365  5792.42  964.159  5674.92  1207.87  5998.76  1600.66   81.261   9.3424   81.853   12.460 -0.5922546 15.57382 
1 1 1  -10    3   22 o   42.486   7.6803  1548.67  509.327  1584.96  744.549  1516.75  698.270   42.200   10.832   41.359   10.422 0.8412399 15.03224 
1 1 1  -10    4    1 o  144.687   7.7500 17108.09  1810.54 19271.33  2485.69 14663.34  2642.48  153.155   10.071  132.995   12.404 20.16060 15.97782 
1 1 1  -10    4    2 o  260.974   10.550 55798.16  4461.90 49998.98  6284.89 61691.28  6335.59  244.849   15.926  272.770   14.384 -27.92139 21.46010 
1 1 1  -10    4    3 o  125.260   5.1899 12749.30  1053.49 12053.40  1282.08 14195.89  1848.48  121.519   6.5345  131.553   8.7202 -10.03418 10.89688 
1 1 1  -10    4    4 o  202.732   8.9239 33604.61  2931.80 33271.94  4121.15 33945.49  4171.68  200.405   12.756  202.422   12.783 -2.017090 18.05895 
1 1 1  -10    4    5 f  312.243   9.0661 79805.36  4587.41 80386.02  6491.20 79225.99  6483.95  311.790   12.847  309.492   12.928 2.297211 18.22593 
1 1 1  -10    4    6 o  129.137   4.6869 13553.27  980.839 13434.81  1386.62 13671.89  1387.61  128.199   6.6978  129.337   6.6429 -1.138718 9.433325 
1 1 1  -10    4    7 o  154.989   6.1010 19575.52  1532.34 19577.03  2672.66 19574.78  1870.27  153.705   10.799  154.768   7.4570 -1.062805 13.12307 
1 1 1  -10    4    8 o  192.260   8.5409 30333.98  2661.01 32015.47  3801.62 28718.72  3725.99  195.962   12.029  185.364   12.477 10.59850 17.33124 
1 1 1  -10    4    9 o   82.304   3.7438  5503.97  499.331  5778.80  713.842  5240.66  698.721   84.058   5.2671   80.009   5.4210 4.048431 7.558379 
1 1 1  -10    4   10 o  217.610   9.7054 39170.53  3422.55 41902.26  4819.78 36392.00  4860.90  222.649   13.421  206.652   14.609 15.99696 19.83820 
1 1 1  -10    4   11 o   93.966   6.0637  7245.57  918.424  7747.78  1269.16  6693.46  1330.72   96.697   8.1759   89.526   9.3085 7.171432 12.38927 
1 1 1  -10    4   12 o  103.857   8.6572  8963.13  1443.75   0.0000   0.0000  8963.13  1443.75  ?   ?   103.857   8.6572 0.000000 8.657192 
1 1 1  -10    4   13 o   39.171   10.179  1327.34  652.056   0.0000   0.0000  1327.34  652.056  ?   ?    39.171   10.179 0.000000 10.17922 
1 1 1  -10    4   15 o  106.104   9.0134  9406.81  1535.12  9406.81  1535.12   0.0000   0.0000  106.104   9.0134  ?   ?  0.000000 9.013354 
1 1 1  -10    4   16 o  200.427   13.146 34174.49  4246.00 34174.49  4246.00   0.0000   0.0000  200.427   13.146  ?   ?  0.000000 13.14559 
1 1 1  -10    4   17 o  157.933   8.0850 20682.96  2062.30 21383.59  2834.28 19894.65  3006.38  159.029   11.067  152.651   12.256 6.377731 16.51358 
1 1 1  -10    4   18 o   69.888   5.0309  4019.73  565.966  4192.17  838.642  3875.51  766.948   70.754   7.4250   68.110   7.0507 2.643272 10.23925 
1 1 1  -10    4   19 o   35.412   13.973  742.179  1182.59  742.179  1182.59   0.0000   0.0000   35.412   13.973  ?   ?  0.000000 13.97259 
1 1 1  -10    4   20 o  141.141   6.4503 16545.77  1475.33 16191.82  1789.47 17296.95  2606.88  138.508   8.0066  140.192   11.578 -1.683823 14.07703 
1 1 1  -10    4   21 o   95.080   7.4160  7577.04  1133.62  8125.14  1456.46  6734.70  1805.56   97.559   9.3261   86.527   13.303 11.03168 16.24613 
1 1 1  -10    5    1 o  413.475   24.722 148198.09 16489.26 148198.09 16489.26   0.0000   0.0000  413.475   24.722  ?   ?  0.000000 24.72240 
1 1 1  -10    5    2 o  399.956   11.407 131532.70  7393.50 130229.10 10457.13 132835.80 10454.86  394.952   16.339  399.006   16.169 -4.054596 22.98656 
1 1 1  -10    5    3 o  213.083   7.4086 37032.62  2558.24 36448.67  3129.42 38209.01  4441.71  211.032   9.1508  214.677   12.826 -3.645050 15.75597 
1 1 1  -10    5    4 o   26.462   6.8531  592.132  296.212  302.629  354.208  1265.52  540.213   21.431   7.8304   38.569   8.8331 -17.13769 11.80422 
1 1 1  -10    5    5 o  142.652   4.8176 16542.67  1113.68 16454.95  1579.28 16629.45  1570.72  142.034   6.8614  142.795   6.7878 -0.7612305 9.651548 
1 1 1  -10    5    6 o   87.826   5.0846  6296.03  720.571  5522.08  1283.16  6652.51  870.848   81.350   9.9402   90.161   5.9944 -8.811005 11.60779 
1 1 1  -10    5    7 o  269.454   11.623 60231.82  5075.47 48613.61  7187.69 71786.25  7167.94  237.000   18.871  291.396   15.232 -54.39563 24.25165 
1 1 1  -10    5    8 o  122.598   6.7687 12325.35  1339.54  9115.23  1907.51 15448.73  1881.56  104.129   11.496  136.845   8.5270 -32.71632 14.31309 
1 1 1  -10    5    9 o  251.343   10.064 52328.81  4099.08   0.0000   0.0000 52328.81  4099.08  ?   ?   251.343   10.064 0.000000 10.06382 
1 1 1  -10    5   10 o   23.569   6.9970  461.515  286.618  571.976  349.955  236.445  499.535   26.176   7.7216   22.839   9.0590 3.337238 11.90333 
1 1 1  -10    5   11 o  132.426   7.0289 14423.92  1503.00   0.0000   0.0000 14423.92  1503.00  ?   ?   132.426   7.0289 0.000000 7.028917 
1 1 1  -10    5   12 o  122.246   6.5336 12287.50  1289.64 11500.73  1782.93 13150.84  1867.66  117.320   9.4583  125.584   9.2421 -8.263885 13.22407 
1 1 1  -10    5   13 o   24.352   10.045  170.636  641.815  170.636  641.815   0.0000   0.0000   24.352   10.045  ?   ?  0.000000 10.04512 
1 1 1  -10    5   14 o   89.377   8.3819  6674.50  1199.84   0.0000   0.0000  6674.50  1199.84  ?   ?    89.377   8.3819 0.000000 8.381927 
1 1 1  -10    5   15 o  147.446   7.4220 17928.13  1767.73 16544.57  2422.20 19504.76  2585.69  140.292   10.736  152.490   10.528 -12.19739 15.03643 
1 1 1  -10    5   16 o   75.613   9.4095  4818.16  1128.03  4818.16  1128.03   0.0000   0.0000   75.613   9.4095  ?   ?  0.000000 9.409516 
1 1 1  -10    5   17 o  151.706   8.0386 19171.07  1969.17 19171.07  1969.17   0.0000   0.0000  151.706   8.0386  ?   ?  0.000000 8.038562 
1 1 1  -10    5   18 o   86.581   7.2390  6249.56  1006.36  5347.15  1720.60  6718.79  1240.70   76.988   14.318   89.257   8.6878 -12.26861 16.74779 
1 1 1  -10    5   19 o  183.142   9.1402 28387.15  2712.69 27774.80  4018.52 28899.80  3676.84  175.493   14.253  181.009   12.614 -5.515564 19.03326 
1 1 1  -10    5   20 o   91.658   5.0184  6931.25  742.572  6890.47  1077.30  6968.17  1024.96   90.442   7.4157   91.144   6.9927 -0.7021103 10.19267 
1 1 1  -10    5   21 o   71.531   7.4500  4310.68  850.917  3593.73  1036.90  5789.21  1489.05   64.119   10.330   80.971   11.686 -16.85169 15.59753 
1 1 1  -10    6    1 o  213.704   9.5771 37430.88  3316.68 33050.63  4709.22 41742.17  4672.00  198.773   14.724  224.287   12.909 -25.51352 19.58155 
1 1 1  -10    6    2 o  311.450   9.1893 79469.11  4637.94 80462.41  6561.63 78477.38  6556.46  311.686   12.991  307.736   13.147 3.949585 18.48277 
1 1 1  -10    6    3 o  126.832   5.5609 13090.46  1142.97 13509.20  1395.63 12237.62  1991.76  128.545   6.7231  121.606   10.201 6.938698 12.21748 
1 1 1  -10    6    4 f  182.587   11.871 27692.33  3493.35 27692.33  3493.35   0.0000   0.0000  182.587   11.871  ?   ?  0.000000 11.87084 
1 1 1  -10    6    5 o  187.488   6.9763 28710.63  2119.61 26977.16  3697.88 29558.85  2586.72  179.646   12.786  189.896   8.4058 -10.25049 15.30132 
1 1 1  -10    6    6 o  197.906   7.2148 32037.20  2313.87 33755.48  3991.99 31167.83  2839.52  200.997   12.315  194.694   8.9999 6.303009 15.25332 
1 1 1  -10    6    7 o   62.302   11.623  3327.15  1130.28  3327.15  1130.28   0.0000   0.0000   62.302   11.623  ?   ?  0.000000 11.62260 
1 1 1  -10    6    8 f   51.524   4.9790  2182.69  410.540  2001.84  504.799  2535.96  705.540   49.057   6.5106   54.967   8.1692 -5.909355 10.44622 
1 1 1  -10    6    9 o   40.737   5.2925  1375.84  341.129  1355.96  393.258  1436.26  685.637   40.264   6.2281   40.809   10.352 -0.5452194 12.08092 
1 1 1  -10    6   10 o  155.577   7.4935 19888.67  1889.24 19502.06  2632.45 20299.28  2712.94  152.612   10.712  155.662   10.822 -3.049805 15.22714 
1 1 1  -10    6   11 o   77.798   4.1762  4941.99  524.585  4733.88  747.855  5143.59  736.037   75.797   6.1412   79.102   5.7820 -3.304237 8.434830 
1 1 1  -10    6   12 o   37.120   5.1502  1146.79  301.459  1275.67  389.427  954.086  476.198   38.937   6.3937   33.309   8.7199 5.628330 10.81271 
1 1 1  -10    6   13 o   48.152   6.3844  1936.18  485.897  2108.92  803.407  1836.56  610.132   49.272   10.389   46.386   8.4270 2.885662 13.37714 
1 1 1  -10    6   14 o  122.868   5.4844 12340.51  1092.01 11963.19  1329.70 13122.17  1913.86  120.498   6.8378  125.277   9.4979 -4.779335 11.70317 
1 1 1  -10    6   15 o  105.415   10.892  9391.94  1833.76   0.0000   0.0000  9391.94  1833.76  ?   ?   105.415   10.892 0.000000 10.89157 
1 1 1  -10    6   16 o   39.687   7.5401  1343.15  467.204   0.0000   0.0000  1343.15  467.204  ?   ?    39.687   7.5401 0.000000 7.540099 
1 1 1  -10    6   17 o   95.246   6.8474  7539.19  1049.84  8114.08  1402.09  6805.57  1583.86   97.995   8.9270   88.594   11.289 9.400970 14.39179 
1 1 1  -10    6   18 o   96.323   13.130  8251.19  1996.14  8251.19  1996.14   0.0000   0.0000   96.323   13.130  ?   ?  0.000000 13.13013 
1 1 1  -10    6   19 o  118.866   7.6434 11921.20  1464.50 13460.17  2472.77 11089.74  1817.56  122.288   12.661  113.035   10.027 9.252327 16.15063 
1 1 1  -10    6   20 o   50.961   8.2992  2233.21  661.786  2507.46  784.021  1553.58  1234.21   53.682   9.3523   42.345   14.707 11.33732 17.42840 
1 1 1  -10    7    1 o  113.243   6.5270 10490.06  1192.72  9146.25  1723.09 11726.24  1652.64  104.957   10.262  119.352   8.6023 -14.39499 13.39059 
1 1 1  -10    7    2 o  145.325   5.9740 17206.64  1406.90 15655.89  2477.50 17944.74  1709.22  137.237   11.239  148.239   7.1151 -11.00136 13.30150 
1 1 1  -10    7    3 o   51.002   5.5264  2142.74  449.450  1930.00  593.619  2428.52  688.013   47.944   7.9167   53.871   8.1345 -5.926060 11.35096 
1 1 1  -10    7    4 o   45.879   5.9067  1743.87  428.952  2072.23  566.456  1302.45  656.774   49.838   7.2243   39.025   10.252 10.81301 12.54195 
1 1 1  -10    7    5 o  153.888   7.4690 19395.16  1862.61 20163.55  2612.30 18600.53  2656.52  155.803   10.406  149.380   11.052 6.422684 15.18051 
1 1 1  -10    7    6 o   41.726   5.5539  1444.43  366.220  1468.56  447.476  1395.48  637.310   41.841   6.8357   40.304   9.8428 1.536934 11.98360 
1 1 1  -10    7    7 o  157.255   7.5509 20297.88  1924.23 21615.53  2791.03 19104.20  2656.49  160.883   10.767  151.145   10.919 9.738266 15.33511 
1 1 1  -10    7    8 f  219.375   7.8176 39568.48  2779.19 38739.05  3412.60 41201.98  4789.08  216.199   9.7404  220.371   13.475 -4.172653 16.62692 
1 1 1  -10    7    9 o  212.162   9.4210 37296.34  3239.07 37530.14  4552.11 37056.56  4609.91  210.068   13.443  208.531   13.718 1.537415 19.20654 
1 1 1  -10    7   10 o   40.850   5.0820  1382.49  329.151  1243.57  493.117  1494.13  442.040   38.109   8.2260   42.178   6.6906 -4.069530 10.60330 
1 1 1  -10    7   11 f   65.850   4.2419  3548.08  450.250  3141.37  619.285  4004.14  655.780   61.569   6.2954   69.678   5.8622 -8.109589 8.602170 
1 1 1  -10    7   12 o   79.362   5.2038  5171.94  665.545  4537.36  1187.88  5462.29  803.504   72.866   10.351   81.361   6.1394 -8.494453 12.03461 
1 1 1  -10    7   13 o   82.428   6.3352  5604.52  839.761  4736.82  1281.81  6256.98  1111.51   74.396   10.960   86.682   8.0032 -12.28535 13.57140 
1 1 1  -10    7   14 o   85.108   5.2763  5937.49  724.121  7058.72  1223.92  5333.65  898.190   92.093   8.2899   80.292   6.9722 11.80080 10.83210 
1 1 1  -10    7   15 o   54.554   7.0816  2491.23  611.292  2313.98  755.430  2827.45  1040.43   51.957   9.3142   56.834   11.687 -4.876450 14.94457 
1 1 1  -10    7   16 o   85.834   5.6309  6078.84  778.894  8339.39  1718.36  5494.28  873.817   98.334   10.970   81.278   6.6938 17.05615 12.85128 
1 1 1  -10    7   17 o  163.860   8.1040 22413.29  2151.93   0.0000   0.0000 22413.29  2151.93  ?   ?   163.860   8.1040 0.000000 8.103980 
1 1 1  -10    7   18 o   68.263   9.0077  4022.37  972.108   0.0000   0.0000  4022.37  972.108  ?   ?    68.263   9.0077 0.000000 9.007710 
1 1 1  -10    7   19 o   41.263   9.2915  1502.94  606.346  1502.94  606.346   0.0000   0.0000   41.263   9.2915  ?   ?  0.000000 9.291499 
1 1 1  -10    8    1 o  203.616   9.0591 34078.82  2989.19 33403.57  4252.21 34738.50  4202.93  199.593   13.221  203.775   12.792 -4.181503 18.39711 
1 1 1  -10    8    2 o  152.995   6.0111 19092.63  1490.36 20488.17  2570.66 18386.08  1829.13  157.223   10.144  149.664   7.5663 7.559006 12.65476 
1 1 1  -10    8    3 o   80.583   5.9591  5326.36  772.667  7274.12  1070.07  3204.55  1116.86   94.033   7.0741   61.124   11.702 32.90891 13.67363 
1 1 1  -10    8    4 o   59.295   4.8089  2881.12  458.104  3079.50  564.166  2497.13  784.891   61.173   5.7588   54.315   9.2487 6.857792 10.89511 
1 1 1  -10    8    5 o  141.038   5.0313 16208.45  1149.93 15729.96  1633.04 16679.06  1619.53  138.324   7.3112  142.696   7.0036 -4.372116 10.12440 
1 1 1  -10    8    6 o   71.466   4.8932  4180.77  563.277  5033.29  1073.08  3856.53  661.780   77.675   8.6731   68.439   6.0285 9.235413 10.56247 
1 1 1  -10    8    7 o   77.125   6.3907  4900.30  791.525  3596.23  1220.42  5847.13  1039.90   64.514   12.118   83.996   7.7263 -19.48173 14.37191 
1 1 1  -10    8    8 o   86.271   4.1857  6058.09  585.182  6155.17  836.502  5965.04  818.924   86.550   6.0011   85.203   5.9688 1.347313 8.464024 
1 1 1  -10    8    9 o  118.586   9.3372 11749.36  1779.82 11749.36  1779.82   0.0000   0.0000  118.586   9.3372  ?   ?  0.000000 9.337196 
1 1 1  -10    8   10 o  102.652   4.5319  8595.26  753.886  8912.40  1077.17  8290.78  1055.47  103.991   6.4234  100.256   6.5322 3.734932 9.161304 
1 1 1  -10    8   11 o  103.113   6.1460  8756.69  1022.31  8756.69  1022.31   0.0000   0.0000  103.113   6.1460  ?   ?  0.000000 6.145975 
1 1 1  -10    8   12 o   68.491   6.3089  3879.22  692.361  3062.96  1041.49  4525.60  926.804   59.455   11.221   73.631   7.8902 -14.17575 13.71735 
1 1 1  -10    8   13 f   11.056   5.4422 -724.7183  343.729 -627.0881  701.844 -755.5247  394.247   19.498   9.0863   12.196   5.9676 7.301159 10.87074 
1 1 1  -10    8   14 o   51.652   7.9350  2254.77  642.946  2245.79  746.422  2280.61  1265.70   51.170   9.3459   50.589   14.617 0.5812912 17.34957 
1 1 1  -10    8   15 f  117.674   4.7509 11331.88  905.960 11339.94  1292.98 11324.09  1269.78  116.905   6.8550  116.871   6.7330 0.3400421E-01 9.608519 
1 1 1  -10    8   16 o   37.695   6.6336  1207.04  390.423  1021.52  550.231  1395.15  554.073   34.272   9.5507   40.065   8.7767 -5.792744 12.97094 
1 1 1  -10    8   17 o   74.580   7.5724  4701.13  902.505  5310.11  1706.86  4464.80  1063.30   75.556   14.467   71.903   9.3465 3.653648 17.22366 
1 1 1  -10    8   18 o  103.246   7.6586  9013.07  1272.25  8720.32  2156.93  9169.26  1575.51   96.949   14.145  102.975   9.5500 -6.025864 17.06736 
1 1 1  -10    8   19 o  102.241   12.284  9301.71  1994.50   0.0000   0.0000  9301.71  1994.50  ?   ?   102.241   12.284 0.000000 12.28391 
1 1 1  -10    9    1 o  127.624   6.5343 13347.46  1346.88 13347.46  1346.88   0.0000   0.0000  127.624   6.5343  ?   ?  0.000000 6.534273 
1 1 1  -10    9    2 o  275.654   9.5363 62768.52  4259.92 62190.79  5216.17 63925.51  7381.65  273.006   11.790  272.329   16.809 0.6775208 20.53142 
1 1 1  -10    9    3 o  167.514   7.8396 23049.19  2128.16 22913.22  2981.58 23190.40  3038.56  165.519   11.181  166.451   11.332 -0.9320831 15.91995 
1 1 1  -10    9    4 f  117.906   4.6080 11319.85  880.458 11342.67  1252.92 11297.59  1237.54  117.541   6.6045  117.323   6.5350 0.2186203 9.291173 
1 1 1  -10    9    5 o   28.924   5.8306  707.565  263.850  742.306  389.914  678.220  358.361   29.545   7.9634   28.263   7.6413 1.282122 11.03653 
1 1 1  -10    9    6 o  184.044   8.6604 27967.54  2582.96 26670.81  3709.75 29187.68  3598.50  177.251   13.006  186.086   11.997 -8.834381 17.69415 
1 1 1  -10    9    7 o  112.773   5.3299 10385.35  974.046 10297.38  1190.11 10563.84  1695.25  111.878   6.5934  112.464   9.3875 -0.5862198 11.47164 
1 1 1  -10    9    8 f  248.842   10.771 51945.31  4343.54 51306.30  6112.44 52597.12  6173.39  242.374   15.646  245.464   15.601 -3.090256 22.09451 
1 1 1  -10    9    9 o  129.740   6.9786 13901.11  1461.83 13632.39  2010.65 14202.43  2129.12  127.309   9.8218  129.770   10.207 -2.460922 14.16502 
1 1 1  -10    9   10 o  125.177   4.8668 12799.46  987.244 13330.98  1425.67 12309.77  1368.43  127.039   6.9515  122.063   6.9468 4.975967 9.827558 
1 1 1  -10    9   11 o  147.059   5.9360 17711.08  1414.63 20052.31  2617.42 16745.00  1681.35  154.408   10.523  142.424   7.3094 11.98427 12.81261 
1 1 1  -10    9   12 o  132.723   7.9235 14581.71  1696.42 13190.02  2654.89 15542.02  2205.37  123.770   13.453  136.172   10.065 -12.40202 16.80177 
1 1 1  -10    9   13 o   48.674   6.2583  1975.81  482.197  1873.69  683.903  2076.77  679.974   46.619   9.3776   49.283   8.8389 -2.663902 12.88662 
1 1 1  -10    9   14 o   75.540   13.484  5112.07  1590.06   0.0000   0.0000  5112.07  1590.06  ?   ?    75.540   13.484 0.000000 13.48373 
1 1 1  -10    9   15 o  146.147   5.5646 17554.58  1317.89 16860.50  1888.03 18214.09  1840.42  141.815   8.2511  147.723   7.7148 -5.907700 11.29595 
1 1 1  -10    9   16 o   77.601   5.0202  4969.64  627.936  4699.94  927.103  5198.23  853.524   74.510   7.7935   78.807   6.7485 -4.296410 10.30924 
1 1 1  -10    9   17 o   49.200   9.2708  2133.21  712.051  2202.86  1705.47  2118.50  783.617   48.209   17.240   48.627   10.267 -0.4178429 20.06572 
1 1 1  -10    9   18 o   45.742   8.9684  1828.99  641.026  813.468  2226.86  1920.74  669.359   42.702   18.223   46.841   9.1462 -4.139019 20.38939 
1 1 1  -10   10    1 o   84.419   4.6223  5819.35  629.940  5905.02  786.126  5665.65  1053.00   84.861   5.7504   82.666   7.9588 2.195709 9.818828 
1 1 1  -10   10    2 o  156.386   10.725 20434.12  2701.66 20434.12  2701.66   0.0000   0.0000  156.386   10.725  ?   ?  0.000000 10.72530 
1 1 1  -10   10    3 o   83.363   4.7417  5679.41  637.922  6186.29  1082.33  5409.60  789.659   86.406   7.8143   81.132   6.0496 5.274033 9.882315 
1 1 1  -10   10    4 o   45.065   5.6579  1684.28  404.084  1751.29  488.009  1538.12  720.688   45.746   6.7890   42.170   10.567 3.576134 12.56021 
1 1 1  -10   10    5 o  159.026   6.3610 20716.65  1639.26 20219.79  2917.87 20945.80  1981.52  154.708   11.726  159.511   7.6657 -4.802994 14.00910 
1 1 1  -10   10    6 o   23.591   8.0788  423.283  371.858  298.950  861.297  451.768  412.260   28.696   11.713   24.532   8.5008 4.164219 14.47278 
1 1 1  -10   10    7 o   85.353   4.5036  5957.98  620.718  6232.61  903.952  5712.94  853.845   86.886   6.4664   83.185   6.3827 3.700897 9.085845 
1 1 1  -10   10    8 f   70.587   6.2396  4121.83  706.390  4197.22  928.877  4018.44  1087.82   70.700   8.2633   68.579   10.090 2.121231 13.04181 
1 1 1  -10   10    9 o  162.110   5.4634 21502.80  1435.26 21390.27  2053.25 21610.32  2007.07  160.842   7.8774  161.757   7.6567 -0.9147797 10.98543 
1 1 1  -10   10   10 o   65.980   5.5959  3584.65  592.682  3371.34  714.354  4055.81  1061.69   63.670   7.0413   69.171   9.7413 -5.500797 12.01968 
1 1 1  -10   10   11 o   58.482   8.3446  2881.13  768.399  4654.44  1705.95  2429.80  860.647   72.257   15.058   53.080   10.377 19.17685 18.28716 
1 1 1  -10   10   12 o   63.140   5.1811  3282.89  525.465  3409.15  770.274  3173.00  718.649   63.779   7.6025   61.569   7.3479 2.210155 10.57305 
1 1 1  -10   10   13 o   74.528   7.3137  4652.05  871.930  4765.84  1104.24  4463.61  1421.01   74.705   9.3243   70.695   12.878 4.010529 15.89941 
1 1 1  -10   10   14 o  125.473   5.2077 12919.15  1058.90 12818.57  1525.57 13012.66  1470.94  123.874   7.6369  124.975   7.2947 -1.100861 10.56103 
1 1 1  -10   10   15 o  124.270   6.4763 12851.59  1299.70 11823.36  2504.08 13230.73  1520.55  114.040   13.833  125.531   7.5092 -11.49064 15.73972 
1 1 1  -10   10   16 o   43.094   16.510  1560.09  1613.44  1560.09  1613.44   0.0000   0.0000   43.094   16.510  ?   ?  0.000000 16.51035 
1 1 1  -10   10   17 o   23.909   9.9701  158.919  642.151 -1305.5200  1884.43  351.314  683.032   31.405   14.718   26.364   10.549 5.040314 18.10777 
1 1 1  -10   11    1 o   74.093   4.0539  4479.84  484.906  4499.06  696.708  4461.78  675.313   73.970   5.8601   73.690   5.6994 0.2803650 8.174654 
1 1 1  -10   11    2 o  222.635   14.156 42437.15  5080.59 42437.15  5080.59   0.0000   0.0000  222.635   14.156  ?   ?  0.000000 14.15556 
1 1 1  -10   11    3 o  102.284   5.2610  8565.01  869.073  8316.65  1615.90  8666.09  1030.86   99.400   10.175  102.677   6.2248 -3.276863 11.92808 
1 1 1  -10   11    4 o  207.233   9.3457 35710.95  3138.52 36105.56  4487.46 35333.09  4391.19  205.110   13.578  203.024   13.423 2.085968 19.09228 
1 1 1  -10   11    5 o   49.988   6.8367  2091.54  539.302  2435.47  991.746  1947.13  642.622   52.662   11.901   47.766   8.6190 4.896175 14.69436 
1 1 1  -10   11    6 f  104.652   5.3999  8984.80  912.656  8674.39  1717.32  9106.98  1077.40  101.054   10.647  105.116   6.3547 -4.062401 12.39924 
1 1 1  -10   11    7 o   47.049   11.031  1936.08  826.482   0.0000   0.0000  1936.08  826.482  ?   ?    47.049   11.031 0.000000 11.03148 
1 1 1  -10   11    8 o  223.283   9.9096 41587.91  3585.66   0.0000   0.0000 41587.91  3585.66  ?   ?   223.283   9.9096 0.000000 9.909636 
1 1 1  -10   11    9 o  137.142   6.2116 15408.94  1380.47 14065.94  2542.37 15970.44  1643.92  128.440   12.368  139.139   7.3165 -10.69937 14.36970 
1 1 1  -10   11   10 o  202.361   9.5495 34135.80  3131.59 33701.33  4593.65 34513.05  4280.40  197.093   14.484  200.539   13.246 -3.445969 19.62744 
1 1 1  -10   11   12 o  108.628   8.2266  9917.71  1437.43  9307.68  2071.97 10483.72  1995.83  102.723   12.719  109.962   11.364 -7.238304 17.05606 
1 1 1  -10   11   13 o   82.037   12.682  5979.93  1631.61   0.0000   0.0000  5979.93  1631.61  ?   ?    82.037   12.682 0.000000 12.68208 
1 1 1  -10   11   14 o  104.867   6.4881  9175.08  1097.17 10484.34  2481.09  8856.81  1223.28  106.142   14.829  102.579   7.4087 3.562752 16.57715 
1 1 1  -10   11   15 o   23.903   9.5463  290.337  558.226  648.326  1825.60  253.413  586.308   38.651   16.497   23.903   9.6993 14.74780 19.13707 
1 1 1  -10   11   16 o   53.480   7.5084  2437.94  632.794  2333.32  824.433  2587.96  987.218   51.266   10.281   53.446   11.721 -2.179703 15.59123 
1 1 1  -10   12    1 o  219.368   14.073 41452.97  4976.47 41452.97  4976.47   0.0000   0.0000  219.368   14.073  ?   ?  0.000000 14.07309 
1 1 1  -10   12    2 o  142.544   5.3145 16610.21  1227.64 16182.90  1749.38 17024.83  1723.20  139.803   7.7520  143.526   7.4343 -3.723160 10.74070 
1 1 1  -10   12    3 o   31.756   5.7682  850.793  285.905  982.560  426.050  742.844  385.626   33.822   7.9137   29.476   7.9088 4.346516 11.18824 
1 1 1  -10   12    4 o   74.116   6.5633  4547.01  780.146  3573.81  1242.81  5179.86  1002.20   63.857   12.457   78.771   7.9604 -14.91360 14.78349 
1 1 1  -10   12    5 o  193.263   7.4456 30788.94  2331.88 29430.35  2862.90 33467.04  4019.51  188.002   9.3969  198.038   12.590 -10.03580 15.71028 
1 1 1  -10   12    6 o   82.095   5.4286  5531.23  718.127  5623.22  870.919  5335.84  1269.29   82.538   6.5655   79.402   10.092 3.136368 12.04011 
1 1 1  -10   12    7 o  180.539   8.5711 26959.98  2507.62 28898.65  3508.96 24936.51  3584.88  184.927   11.770  170.933   13.040 13.99388 17.56658 
1 1 1  -10   12    8 o  169.302   5.7501 23454.96  1577.59 23767.87  2252.54 23153.70  2210.17  169.570   8.1973  167.384   8.1481 2.185394 11.55794 
1 1 1  -10   12    9 o   22.088   8.4173  289.460  417.963  135.361  1145.94  313.105  448.886   30.844   13.115   22.900   8.7240 7.944553 15.75169 
1 1 1  -10   12   10 o   56.612   7.4840  2704.13  669.763  3498.67  1249.05  2383.48  793.484   62.521   12.760   52.404   9.7009 10.11650 16.02896 
1 1 1  -10   12   11 o   75.169   5.1114  4654.96  618.933  4907.86  902.801  4430.69  850.175   76.532   7.3705   72.702   7.3155 3.830467 10.38465 
1 1 1  -10   12   12 o   33.411   10.477  957.016  631.240  888.538  726.834  1167.19  1273.37   32.993   11.295   39.242   14.752 -6.248997 18.57966 
1 1 1  -10   12   13 o   94.164   5.1662  7334.67  785.325  7412.48  1122.42  7260.05  1099.18   93.641   7.4584   92.709   7.3773 0.9317398 10.49060 
1 1 1  -10   12   14 o   79.222   5.5991  5217.77  714.190  5302.43  1046.15  5143.88  977.387   78.685   8.3312   77.712   7.8696 0.9730072 11.46033 
1 1 1  -10   12   15 o   48.387   11.643  2127.99  901.869  3117.55  2420.43  1968.45  971.853   55.847   20.459   46.259   12.616 9.588383 24.03640 
1 1 1  -10   13    1 o  152.312   10.641 19501.44  2609.87 19501.44  2609.87   0.0000   0.0000  152.312   10.641  ?   ?  0.000000 10.64060 
1 1 1  -10   13    2 o  117.629   6.8402 11397.34  1298.25 11397.34  1298.25   0.0000   0.0000  117.629   6.8402  ?   ?  0.000000 6.840173 
1 1 1  -10   13    3 o  116.775   10.410 11461.09  1949.21 11461.09  1949.21   0.0000   0.0000  116.775   10.410  ?   ?  0.000000 10.40955 
1 1 1  -10   13    4 o   90.206   6.4803  6701.79  940.993  7489.14  1510.68  6202.64  1202.84   94.367   10.033   86.188   8.7325 8.178268 13.30070 
1 1 1  -10   13    5 o   69.616   5.6150  3986.21  628.068  3640.78  808.503  4511.89  997.388   66.067   7.6958   73.417   8.5429 -7.350174 11.49817 
1 1 1  -10   13    6 o  170.517   11.680 24630.34  3207.93 24630.34  3207.93   0.0000   0.0000  170.517   11.680  ?   ?  0.000000 11.67951 
1 1 1  -10   13    7 o   41.011   6.2442  1411.89  401.886  1510.54  590.096  1326.56  548.848   41.823   8.9752   39.174   8.8538 2.649052 12.60733 
1 1 1  -10   13    8 o  143.505   6.3175 16973.27  1469.17 16389.97  1823.97 18050.84  2479.09  140.060   8.0703  145.454   10.590 -5.394348 13.31467 
1 1 1  -10   13    9 o   71.577   7.4283  4300.02  849.086  2924.57  1429.70  5049.49  1055.36   56.084   15.304   77.200   8.5810 -21.11620 17.54581 
1 1 1  -10   13   10 o  102.017   4.9516  8532.46  818.606  9096.75  1201.02  8042.85  1118.72  104.455   7.1379   98.215   7.0763 6.240463 10.05112 
1 1 1  -10   13   11 f   25.230   10.013  332.585  610.587  291.252  706.901  454.025  1211.68   26.100   10.628   33.059   13.733 -6.959328 17.36498 
1 1 1  -10   13   12 o   97.358   5.1743  7847.08  813.425  8092.29  1165.90  7614.53  1135.42   97.796   7.4118   94.830   7.4484 2.965607 10.50781 
1 1 1  -10   13   13 o  106.172   5.5829  9336.88  957.181  9232.35  1402.47  9428.03  1309.61  104.176   8.3784  105.666   7.7011 -1.490128 11.37997 
1 1 1  -10   13   14 o   90.703   8.6474  7033.32  1255.67 12380.51  2868.38  5765.68  1396.60  114.249   15.926   80.797   10.948 33.45221 19.32612 
1 1 1  -10   14    1 o  105.740   7.0725  9215.71  1204.91   0.0000   0.0000  9215.71  1204.91  ?   ?   105.740   7.0725 0.000000 7.072473 
1 1 1  -10   14    2 o   97.448   5.8203  7791.57  914.933   0.0000   0.0000  7791.57  914.933  ?   ?    97.448   5.8203 0.000000 5.820331 
1 1 1  -10   14    4 o   41.959   10.383  1533.57  702.124  1533.57  702.124   0.0000   0.0000   41.959   10.383  ?   ?  0.000000 10.38260 
1 1 1  -10   14    5 o  167.904   8.0865 23417.93  2200.26 23308.16  3067.13 23534.31  3158.14  165.085   11.537  165.656   11.842 -0.5713959 16.53343 
1 1 1  -10   14    6 o  131.268   7.2849 14327.31  1543.57 15246.56  2128.07 13306.76  2242.26  134.026   9.8675  124.323   11.251 9.702637 14.96542 
1 1 1  -10   14    7 o  160.529   6.4205 21271.65  1670.23 21808.71  2055.21 20227.02  2866.32  161.814   7.8376  152.984   11.649 8.830185 14.04045 
1 1 1  -10   14    8 o   34.872   14.381  519.658  1315.11  519.658  1315.11   0.0000   0.0000   34.872   14.381  ?   ?  0.000000 14.38124 
1 1 1  -10   14    9 o  132.680   10.322 15183.21  2201.96 15183.21  2201.96   0.0000   0.0000  132.680   10.322  ?   ?  0.000000 10.32234 
1 1 1  -10   14   10 o   35.586   10.901  1125.66  687.925  1019.94  831.814  1354.45  1223.68   34.768   12.073   39.913   14.559 -5.144711 18.91356 
1 1 1  -10   14   11 o   38.642   8.5670  1314.66  522.388  1555.33  878.531  1183.02  649.728   41.243   12.251   36.374   10.462 4.869205 16.11066 
1 1 1  -10   14   12 o   43.289   9.2197  1650.94  626.964  2030.03  1054.54  1443.67  779.742   46.819   13.284   40.038   11.445 6.780514 17.53395 
1 1 1  -10   15    1 o  108.506   11.094 10054.54  1923.30 10054.54  1923.30   0.0000   0.0000  108.506   11.094  ?   ?  0.000000 11.09405 
1 1 1  -10   15    2 o   72.587   12.601  4640.78  1428.43  4640.78  1428.43   0.0000   0.0000   72.587   12.601  ?   ?  0.000000 12.60054 
1 1 1  -10   15    3 o   53.723   13.106  2599.24  1130.90   0.0000   0.0000  2599.24  1130.90  ?   ?    53.723   13.106 0.000000 13.10643 
1 1 1  -10   15    4 o   75.204   7.0152  4717.89  845.068  4865.59  1081.43  4486.26  1354.30   75.705   8.9908   71.355   12.147 4.349312 15.11256 
1 1 1  -10   15    5 o   90.277   9.0022  6898.55  1299.42  6898.55  1299.42   0.0000   0.0000   90.277   9.0022  ?   ?  0.000000 9.002201 
1 1 1  -10   15    6 o  108.696   7.1583  9849.52  1253.84  9849.52  1253.84   0.0000   0.0000  108.696   7.1583  ?   ?  0.000000 7.158338 
1 1 1  -10   15    7 o  121.031   12.349 12994.58  2388.15 12994.58  2388.15   0.0000   0.0000  121.031   12.349  ?   ?  0.000000 12.34916 
1 1 1  -10   15    8 o   77.949   7.5978  5157.33  947.536  5157.33  947.536   0.0000   0.0000   77.949   7.5978  ?   ?  0.000000 7.597785 
1 1 1  -10   15    9 f   26.132   10.152  416.609  616.272  485.810  720.073  227.143  1191.48   28.075   10.955   31.103   13.303 -3.027628 17.23299 
1 1 1  -10   15   10 o  120.931   10.679 12740.89  2071.20 12740.89  2071.20   0.0000   0.0000  120.931   10.679  ?   ?  0.000000 10.67856 
1 1 1  -10   15   11 o   41.695   11.753  1579.30  828.336  1835.83  995.345  1001.37  1493.95   44.617   12.983   38.895   15.587 5.722328 20.28598 
1 1 1  -10   16    2 o   56.904   8.0547  2746.02  722.014  2746.02  722.014   0.0000   0.0000   56.904   8.0547  ?   ?  0.000000 8.054666 
1 1 1  -10   16    3 o   43.523   11.514  1689.83  824.633  2821.05  1311.49  950.154  1060.50   55.287   14.470   36.085   13.483 19.20200 19.77798 
1 1 1  -10   16    4 o  116.940   11.153 11910.90  2087.95   0.0000   0.0000 11910.90  2087.95  ?   ?   116.940   11.153 0.000000 11.15315 
1 1 1  -10   16    5 o  127.244   7.6013 13636.83  1560.24   0.0000   0.0000 13636.83  1560.24  ?   ?   127.244   7.6013 0.000000 7.601285 
1 1 1  -10   16    6 o  127.237   7.6006 13663.71  1560.02   0.0000   0.0000 13663.71  1560.02  ?   ?   127.237   7.6006 0.000000 7.600623 
1 1 1  -10   16    7 f  107.328   12.854 10384.99  2191.12 10384.99  2191.12   0.0000   0.0000  107.328   12.854  ?   ?  0.000000 12.85360 
1 1 1  -10   16    8 o   20.051   9.4661 -816.3806  805.104 -816.3806  805.104   0.0000   0.0000   20.051   9.4661  ?   ?  0.000000 9.466138 
1 1 1  -10   16    9 o   34.849   12.246  1000.54  856.945  946.266  1053.39  1106.74  1473.57   35.550   13.407   39.567   15.602 -4.016548 20.57088 
1 1 1  -10   17    1 o  135.275   6.1363 15155.07  1345.17 13802.01  1683.35 17545.59  2237.49  127.803   8.1706  142.969   9.7151 -15.16587 12.69420 
1 1 1  -10   17    2 o   71.991   6.8309  4353.82  787.379  4367.88  892.664  4304.54  1671.20   71.727   7.8058   66.956   15.678 4.771072 17.51398 
1 1 1  -10   17    3 o   41.204   9.7157  1508.10  638.182  1636.23  773.301  1234.47  1130.05   42.582   11.095   38.688   14.009 3.893200 17.87030 
1 1 1  -10   17    4 o   47.770   6.3125  1921.44  476.695  1620.26  708.427  2170.64  644.407   42.628   10.357   50.225   8.2004 -7.597595 13.21062 
1 1 1  -10   17    5 o   17.022   7.8173 -330.2871  492.173   0.0000   0.0000 -330.2871  492.173  ?   ?    17.022   7.8173 0.000000 7.817325 
1 1 1  -10   17    6 o   62.318   8.3993  3324.85  826.632  6121.76  1830.47  2608.32  926.486   81.391   14.405   54.084   10.947 27.30724 18.09245 
1 1 1  -10   18    1 o   63.876   7.0008  3424.80  712.798  3043.30  1046.38  3755.11  973.646   58.536   11.441   66.070   9.3551 -7.534443 14.77891 
1 1 1  -10   18    2 o  119.810   7.6050 12025.97  1468.91  8064.55  1751.62 21413.63  2696.46   95.968   11.492  157.695   10.613 -61.72627 15.64295 
1 1 1  -10   18    3 o   40.117   8.9145  1410.00  564.487  636.396  792.250  2207.71  804.501   30.594   11.605   49.962   10.279 -19.36753 15.50332 
1 1 1   -9  -18    1 o  164.685   8.9723 22776.83  2385.47 24349.67  3117.74 20555.86  3704.83  168.427   11.491  151.471   15.303 16.95592 19.13740 
1 1 1   -9  -18    2 o  186.149   12.529 29976.03  3757.61 41715.29  7543.23 26101.53  4333.56  205.276   23.076  170.449   15.871 34.82666 28.00700 
1 1 1   -9  -18    3 o  108.360   15.229 10532.87  2600.36  8567.77  6508.87 10906.09  2836.57   84.182   32.913  109.403   16.514 -25.22169 36.82296 
1 1 1   -9  -18    4 o   73.421   17.466  5050.81  2047.83   0.0000   0.0000  5050.81  2047.83  ?   ?    73.421   17.466 0.000000 17.46561 
1 1 1   -9  -18    5 o   43.385   16.936  1253.14  1721.54   0.0000   0.0000  1253.14  1721.54  ?   ?    43.385   16.936 0.000000 16.93633 
1 1 1   -9  -18    7 o  115.271   11.593 11399.28  2136.22  9347.11  3895.12 12282.06  2554.70   95.160   24.952  118.531   13.543 -23.37102 28.39052 
1 1 1   -9  -18    8 o  130.071   21.137 16166.42  4302.27 16166.42  4302.27   0.0000   0.0000  130.071   21.137  ?   ?  0.000000 21.13657 
1 1 1   -9  -18    9 o   67.091   25.768  4156.27  3936.18  4156.27  3936.18   0.0000   0.0000   67.091   25.768  ?   ?  0.000000 25.76809 
1 1 1   -9  -17    1 o   42.462   16.313  1331.21  1577.79   0.0000   0.0000  1331.21  1577.79  ?   ?    42.462   16.313 0.000000 16.31304 
1 1 1   -9  -17    2 o  145.704   7.7678 17747.00  1827.50 17718.46  2585.41 17775.50  2583.55  143.232   11.229  143.487   11.200 -0.2547913 15.85919 
1 1 1   -9  -17    3 o  111.375   8.1734 10416.99  1464.88 10180.30  2097.20 10642.48  2047.01  107.821   12.218  110.673   11.585 -2.852043 16.83776 
1 1 1   -9  -17    4 o  114.376   7.4371 10911.89  1370.97 10758.59  1939.41 11065.00  1938.27  111.804   10.840  113.502   10.663 -1.698593 15.20570 
1 1 1   -9  -17    5 o  109.148   7.6892  9956.29  1351.35  9751.23  1898.39 10166.93  1924.06  106.239   11.195  108.560   11.093 -2.320511 15.76007 
1 1 1   -9  -17    6 o   85.123   12.827  6410.10  1714.53  6394.65  1893.92  6480.30  4036.03   84.134   14.409   76.519   26.594 7.614632 30.24640 
1 1 1   -9  -17    7 o  170.407   20.392 28043.69  5519.51   0.0000   0.0000 28043.69  5519.51  ?   ?   170.407   20.392 0.000000 20.39250 
1 1 1   -9  -17    8 o   91.756   11.481  7303.83  1669.84   0.0000   0.0000  7303.83  1669.84  ?   ?    91.756   11.481 0.000000 11.48146 
1 1 1   -9  -17   10 o   45.678   16.725  1651.42  1617.24  1651.42  1617.24   0.0000   0.0000   45.678   16.725  ?   ?  0.000000 16.72536 
1 1 1   -9  -17   11 o   25.586   12.186 -1624.7990  1392.51 -1486.9680  1477.08 -2726.1350  4175.34   27.121   12.809   46.134   21.712 -19.01356 25.20857 
1 1 1   -9  -17   12 o  138.177   10.473 16131.52  2327.62 17189.66  2578.16 11467.17  5412.94  142.201   11.281  101.302   30.483 40.89890 32.50362 
1 1 1   -9  -17   13 o   24.844   11.619 -1028.5601  1164.13 -2044.3080  3762.88 -921.0521  1224.19   45.237   21.067   26.134   12.118 19.10347 24.30411 
1 1 1   -9  -16    1 o  123.924   11.093 13075.03  2204.21 12874.44  2518.29 13732.10  4557.80  121.920   12.944  116.696   24.862 5.223602 28.03011 
1 1 1   -9  -16    2 o   53.639   16.673  2581.11  1602.49  2492.45  1711.19  3213.18  4568.98   53.035   17.315   65.364   26.863 -12.32922 31.95987 
1 1 1   -9  -16    3 o   79.890   12.682  5555.78  1586.96  5671.41  1792.45  5136.42  3413.48   80.002   14.353   72.521   24.479 7.481255 28.37630 
1 1 1   -9  -16    4 o   35.613   14.352  602.516  1274.22  404.728  1390.31  1640.73  3185.33   35.390   14.707   54.176   22.366 -18.78629 26.76790 
1 1 1   -9  -16    5 o   32.983   13.989  177.388  1298.17  190.022  1400.12   99.994  3465.38   34.159   14.510   49.868   21.987 -15.70861 26.34314 
1 1 1   -9  -16    6 o   46.958   16.436  1804.72  1542.91  1921.65  1740.67  1376.07  3332.87   48.738   17.419   53.903   22.613 -5.165585 28.54436 
1 1 1   -9  -16    7 o   44.180   15.878  1525.58  1448.36  1360.16  1580.25  2394.31  3621.42   43.645   16.429   59.417   24.107 -15.77211 29.17300 
1 1 1   -9  -16    8 o  124.460   22.593 14876.73  4388.87   0.0000   0.0000 14876.73  4388.87  ?   ?   124.460   22.593 0.000000 22.59251 
1 1 1   -9  -16    9 o   95.551   25.133  9297.63  3943.80   0.0000   0.0000  9297.63  3943.80  ?   ?    95.551   25.133 0.000000 25.13291 
1 1 1   -9  -16   10 o   81.569   14.475  5936.86  1843.33  5936.86  1843.33   0.0000   0.0000   81.569   14.475  ?   ?  0.000000 14.47536 
1 1 1   -9  -16   12 o   74.665   23.790  5751.58  3243.40   0.0000   0.0000  5751.58  3243.40  ?   ?    74.665   23.790 0.000000 23.79044 
1 1 1   -9  -16   13 o   97.836   8.0331  7994.70  1262.38  7941.81  1927.00  8034.47  1670.83   95.403   12.786   96.929   10.822 -1.525543 16.75073 
1 1 1   -9  -16   14 o   93.477   8.5389  7309.29  1279.21  6773.07  1901.91  7752.25  1728.64   87.789   13.826   95.150   11.440 -7.360748 17.94551 
1 1 1   -9  -16   15 o  116.869   13.279 11835.04  2470.19  8973.78  2845.03 20597.78  4978.85   98.657   18.474  147.753   21.418 -49.09560 28.28504 
1 1 1   -9  -15    1 o  123.482   8.1184 12665.32  1615.50 11722.42  2375.02 13477.21  2203.88  116.700   12.767  126.191   10.884 -9.491684 16.77633 
1 1 1   -9  -15    2 o  148.444   7.0881 18126.42  1705.08 17891.16  2438.96 18351.32  2384.67  145.898   10.383  147.959   10.004 -2.061111 14.41884 
1 1 1   -9  -15    3 o   33.647   12.573  758.182  922.197  812.982  1296.15  702.003  1312.37   37.514   14.682   36.823   14.659 0.6907921 20.74687 
1 1 1   -9  -15    4 o   95.940   8.2734  7655.55  1273.71  7357.70  1943.90  7879.64  1686.09   92.163   13.409   96.420   10.987 -4.257751 17.33522 
1 1 1   -9  -15    5 o  103.858   11.153  9138.18  1847.76  9575.33  2169.14  7982.08  3527.56  105.565   12.952   90.627   23.737 14.93736 27.04035 
1 1 1   -9  -15    6 o   57.300   15.600  2940.34  1487.53  3252.06  1676.86  1789.09  3222.55   60.028   16.653   55.559   22.665 4.468704 28.12530 
1 1 1   -9  -15    7 o   26.164   11.160   34.020  834.400   9.0482  1198.00   57.548  1162.82   30.844   13.269   30.729   13.142 0.1148930 18.67587 
1 1 1   -9  -15    8 o   65.769   11.547  3738.97  1185.78  3399.22  2535.50  3834.08  1341.53   61.618   21.095   66.126   12.982 -4.508408 24.77020 
1 1 1   -9  -15    9 o   54.372   11.580  2579.48  989.062  2480.99  1578.57  2643.14  1269.05   52.954   16.562   54.458   14.224 -1.504299 21.83226 
1 1 1   -9  -15   10 o  149.636   9.7860 18732.53  2359.94   0.0000   0.0000 18732.53  2359.94  ?   ?   149.636   9.7860 0.000000 9.786008 
1 1 1   -9  -15   11 o   46.261   13.627  1867.06  1090.58  2095.75  2754.94  1824.56  1187.60   54.700   21.405   46.002   14.362 8.697418 25.77677 
1 1 1   -9  -15   12 o  142.530   9.8354 17029.18  2257.82 17029.18  2257.82   0.0000   0.0000  142.530   9.8354  ?   ?  0.000000 9.835407 
1 1 1   -9  -15   13 o  164.814   10.225 22894.77  2717.40 23196.10  3424.13 22382.11  4466.22  163.984   12.992  156.956   17.878 7.028442 22.10013 
1 1 1   -9  -15   14 o   67.657   13.819  4109.11  1463.89  4379.72  1650.64  3112.12  3168.30   69.303   15.123   59.937   23.093 9.365376 27.60406 
1 1 1   -9  -15   15 o   31.150   13.296  118.815  1185.98   73.056  1275.30  411.616  3225.97   31.878   13.702   48.792   21.371 -16.91308 25.38640 
1 1 1   -9  -15   16 o  208.941   8.8143 36280.77  2984.48 37687.80  4841.77 35418.56  3790.15  208.222   14.438  204.386   11.490 3.836609 18.45200 
1 1 1   -9  -15   17 o   52.965   13.744  2502.14  1189.84  2866.09  2236.78  2358.51  1405.14   57.069   19.800   51.460   15.542 5.609612 25.17069 
1 1 1   -9  -14    1 o   79.263   13.685  5432.49  1694.30  5432.49  1694.30   0.0000   0.0000   79.263   13.685  ?   ?  0.000000 13.68519 
1 1 1   -9  -14    2 o   81.585   16.070  5863.52  2049.08   0.0000   0.0000  5863.52  2049.08  ?   ?    81.585   16.070 0.000000 16.07040 
1 1 1   -9  -14    3 o   68.862   15.760  4192.37  1720.71   0.0000   0.0000  4192.37  1720.71  ?   ?    68.862   15.760 0.000000 15.76022 
1 1 1   -9  -14    4 o   68.532   23.984  4053.93  3285.62  4053.93  3285.62   0.0000   0.0000   68.532   23.984  ?   ?  0.000000 23.98426 
1 1 1   -9  -14    6 o   82.988   14.452  5966.72  1872.94   0.0000   0.0000  5966.72  1872.94  ?   ?    82.988   14.452 0.000000 14.45197 
1 1 1   -9  -14    7 o  164.183   9.0885 22277.27  2408.71 26098.78  3459.15 18680.18  3356.04  176.418   12.174  148.225   14.143 28.19342 18.66126 
1 1 1   -9  -14    8 o  163.669   7.5977 21969.59  2015.14 25636.36  2594.61 16395.31  3199.08  176.110   9.1227  138.572   14.459 37.53806 17.09633 
1 1 1   -9  -14    9 o   92.663   10.925  7232.80  1609.04  2696.97  3159.61  8821.01  1869.64   60.561   23.128  102.259   11.481 -41.69791 25.82051 
1 1 1   -9  -14   10 o  176.044   7.0036 25413.35  1998.00 26298.64  2846.33 24553.39  2805.31  177.768   9.9200  171.653   10.130 6.114487 14.17815 
1 1 1   -9  -14   11 o   36.664   12.841  1032.44  941.914   0.0000   0.0000  1032.44  941.914  ?   ?    36.664   12.841 0.000000 12.84113 
1 1 1   -9  -14   12 o  120.161   9.4422 12073.61  1823.82   0.0000   0.0000 12073.61  1823.82  ?   ?   120.161   9.4422 0.000000 9.442234 
1 1 1   -9  -14   13 o   76.958   12.712  5133.36  1530.03  5133.36  1530.03   0.0000   0.0000   76.958   12.712  ?   ?  0.000000 12.71236 
1 1 1   -9  -14   14 o   86.952   11.976  6489.31  1642.68  6489.31  1642.68   0.0000   0.0000   86.952   11.976  ?   ?  0.000000 11.97556 
1 1 1   -9  -14   15 o   81.410   11.535  5710.56  1479.17  5946.87  1659.65  4797.86  3261.61   82.554   12.822   70.234   23.927 12.32007 27.14568 
1 1 1   -9  -14   16 o  125.165   9.9909 13270.20  2009.60 12861.46  2359.13 14351.23  3836.55  122.001   12.092  122.858   19.955 -0.8567047 23.33243 
1 1 1   -9  -14   17 o  163.063   7.9152 22022.05  2091.58 22051.16  3290.39 22002.31  2709.42  159.975   12.799  161.421   10.413 -1.446976 16.50031 
1 1 1   -9  -14   18 o  174.474   9.5713 25467.51  2695.86 29645.94  3958.69 21853.89  3681.43  185.676   13.243  158.384   14.504 27.29263 19.64083 
1 1 1   -9  -13    1 o   45.372   19.811 -26.9420  2752.68 -26.9420  2752.68   0.0000   0.0000   45.372   19.811  ?   ?  0.000000 19.81066 
1 1 1   -9  -13    2 o  103.485   11.835  9092.87  1949.03   0.0000   0.0000  9092.87  1949.03  ?   ?   103.485   11.835 0.000000 11.83492 
1 1 1   -9  -13    3 o   34.628   13.244  737.207  1037.03   0.0000   0.0000  737.207  1037.03  ?   ?    34.628   13.244 0.000000 13.24378 
1 1 1   -9  -13    4 o   91.724   18.140  7591.09  2600.86  7591.09  2600.86   0.0000   0.0000   91.724   18.140  ?   ?  0.000000 18.14021 
1 1 1   -9  -13    5 o   67.564   9.8432  3861.55  1046.06  2929.34  1733.22  4395.68  1311.95   57.459   17.240   71.598   11.712 -14.13851 20.84233 
1 1 1   -9  -13    6 o  124.437   8.2615 12807.44  1656.48 11096.31  2506.58 14134.14  2207.13  113.667   13.897  129.928   10.574 -16.26073 17.46288 
1 1 1   -9  -13    7 o  180.322   9.5487 26971.71  2780.35 24341.88  4140.67 29131.01  3752.01  168.217   15.359  185.894   12.528 -17.67725 19.82040 
1 1 1   -9  -13    8 o   31.131   12.254  490.019  907.645  438.280  1891.51  505.496  1034.53   40.785   17.068   32.715   13.018 8.070122 21.46593 
1 1 1   -9  -13    9 o   42.658   12.613  1549.12  932.835  666.467  1908.44  1826.20  1069.28   42.283   17.367   46.130   13.466 -3.846622 21.97638 
1 1 1   -9  -13   10 o  135.619   9.1174 15212.12  1992.14 12292.08  3244.64 16978.91  2523.85  118.652   17.391  142.669   11.001 -24.01626 20.57839 
1 1 1   -9  -13   11 o  168.499   9.6610 23504.70  2627.00 26565.34  4280.97 21656.05  3327.07  176.543   15.109  160.377   12.911 16.16536 19.87407 
1 1 1   -9  -13   12 o   94.719   7.9972  7421.80  1216.05  7400.57  1787.91  7440.08  1658.83   93.376   12.100   93.957   11.110 -0.5809708 16.42678 
1 1 1   -9  -13   13 o  159.900   9.6114 21282.00  2478.94   0.0000   0.0000 21282.00  2478.94  ?   ?   159.900   9.6114 0.000000 9.611361 
1 1 1   -9  -13   14 o  161.021   6.2951 21249.80  1642.62 20562.50  1977.22 22780.94  2951.15  157.943   7.7250  164.406   11.143 -6.462997 13.55859 
1 1 1   -9  -13   15 o   57.029   6.8770  2707.37  622.731  2707.37  622.731   0.0000   0.0000   57.029   6.8770  ?   ?  0.000000 6.876992 
1 1 1   -9  -13   16 o   32.001   8.9278  875.266  480.517  879.254  486.080  704.049  3185.17   32.079   8.9898   50.490   21.676 -18.41078 23.46658 
1 1 1   -9  -13   17 o  140.563   10.270 16732.43  2323.21 16912.45  2771.51 16307.02  4260.46  140.001   12.342  130.587   20.833 9.414001 24.21427 
1 1 1   -9  -13   18 o  131.860   10.307 14729.27  2184.96 14292.82  2538.71 15976.21  4291.13  128.697   12.323  128.973   21.273 -0.2758789 24.58482 
1 1 1   -9  -13   19 o   68.097   10.816  3984.19  1153.62  4281.96  1760.58  3760.14  1527.15   68.629   16.107   64.677   14.880 3.952271 21.92830 
1 1 1   -9  -12    1 f  203.926   6.9717 34118.49  2303.93 33203.90  3238.53 35055.69  3278.32  199.616   10.044  205.444   9.8470 -5.828186 14.06538 
1 1 1   -9  -12    2 o   55.203   7.0404  2538.73  615.487  2589.94  860.135  2485.00  881.103   55.053   10.010   53.781   10.487 1.272358 14.49714 
1 1 1   -9  -12    3 o  100.177   9.5223  8382.21  1527.26   0.0000   0.0000  8382.21  1527.26  ?   ?   100.177   9.5223 0.000000 9.522280 
1 1 1   -9  -12    4 o   81.531   10.060  5595.38  1300.93   0.0000   0.0000  5595.38  1300.93  ?   ?    81.531   10.060 0.000000 10.05968 
1 1 1   -9  -12    5 o   46.225   10.321  1842.96  753.547  2661.41  1701.80  1643.36  840.428   55.167   17.187   43.560   11.670 11.60746 20.77499 
1 1 1   -9  -12    6 o  148.490   6.1021 18029.67  1468.37 17604.87  2051.42 18475.98  2102.70  145.794   8.7228  149.369   8.7248 -3.574341 12.33730 
1 1 1   -9  -12    7 o   73.058   7.0812  4418.45  827.832  4740.97  1745.16  4324.81  940.363   73.210   15.207   72.012   8.2047 1.198639 17.27905 
1 1 1   -9  -12    8 f  155.318   7.0782 19794.96  1781.57 19525.79  3264.07 19909.17  2126.22  151.288   13.454  155.121   8.4905 -3.833435 15.90918 
1 1 1   -9  -12    9 o  164.916   6.2278 22249.44  1664.37 21739.55  2342.17 22769.56  2365.56  161.959   8.9588  165.812   8.8355 -3.852905 12.58277 
1 1 1   -9  -12   10 o   92.770   7.3221  7103.52  1091.82  6686.12  2186.50  7242.17  1260.18   87.064   16.090   93.405   8.4158 -6.341843 18.15801 
1 1 1   -9  -12   11 o  136.183   9.0179 15349.36  1978.88 15480.32  3386.38 15281.45  2438.57  133.883   15.920  135.103   11.240 -1.219788 19.48840 
1 1 1   -9  -12   12 o   42.880   13.011  1553.58  983.062  1108.27  2866.25  1612.95  1046.54   51.608   21.251   43.747   13.453 7.860962 25.15138 
1 1 1   -9  -12   13 o  142.857   11.973 17108.55  2746.25   0.0000   0.0000 17108.55  2746.25  ?   ?   142.857   11.973 0.000000 11.97306 
1 1 1   -9  -12   14 o   48.387   12.634  2036.36  1001.36   0.0000   0.0000  2036.36  1001.36  ?   ?    48.387   12.634 0.000000 12.63393 
1 1 1   -9  -12   15 o  145.667   7.2390 17438.25  1708.83 19420.93  2556.08 15836.02  2297.80  152.258   10.422  137.437   10.394 14.82114 14.71916 
1 1 1   -9  -12   16 f   87.187   8.4796  6341.64  1182.91  6341.64  1182.91   0.0000   0.0000   87.187   8.4796  ?   ?  0.000000 8.479570 
1 1 1   -9  -12   17 o  125.528   7.0774 12996.83  1433.82 12996.83  1433.82   0.0000   0.0000  125.528   7.0774  ?   ?  0.000000 7.077397 
1 1 1   -9  -12   18 f   92.967   10.511  7370.72  1555.72  7187.19  1711.17  8245.41  3735.62   91.185   11.861   89.287   24.887 1.897766 27.56850 
1 1 1   -9  -12   19 o  118.563   10.267 11929.95  1953.16 11799.07  2208.69 12399.41  4183.18  117.070   11.803  110.690   24.011 6.379501 26.75558 
1 1 1   -9  -12   20 o   49.060   13.189  2132.33  1071.16  2342.14  1563.62  1946.80  1470.39   51.548   16.528   47.824   16.066 3.724178 23.05012 
1 1 1   -9  -11    1 o  110.001   14.537 10400.24  2527.84   0.0000   0.0000 10400.24  2527.84  ?   ?   110.001   14.537 0.000000 14.53683 
1 1 1   -9  -11    2 o  192.929   9.4719 30728.58  2961.35 31282.21  3990.99 30050.35  4417.35  192.785   12.848  187.909   14.621 4.875763 19.46448 
1 1 1   -9  -11    3 o  213.755   9.7939 37759.59  3392.56 34981.63  4580.49 41135.29  5049.30  203.267   13.991  220.339   14.217 -17.07115 19.94654 
1 1 1   -9  -11    5 o  118.048   8.4802 11515.01  1611.46 12584.43  2026.72  9676.86  2657.12  122.893   10.271  105.514   16.045 17.37904 19.05107 
1 1 1   -9  -11    6 o  137.017   10.629 15656.72  2341.51 15656.72  2341.51   0.0000   0.0000  137.017   10.629  ?   ?  0.000000 10.62863 
1 1 1   -9  -11    7 o   87.862   7.8582  6385.88  1107.06  7859.93  1412.13  4035.26  1783.25   97.241   9.0658   67.375   16.471 29.86665 18.80103 
1 1 1   -9  -11    9 o  220.845   10.154 40459.21  3634.13 39212.72  4965.21 41897.41  5333.40  214.525   14.365  221.322   14.958 -6.797562 20.73922 
1 1 1   -9  -11   10 o   65.364   7.4165  3551.05  771.675  2374.19  1572.74  3924.21  885.606   52.420   16.552   68.590   8.1255 -16.16919 18.43895 
1 1 1   -9  -11   11 o   52.200   8.0968  2293.85  662.734  2174.43  1463.48  2324.66  743.318   50.324   15.975   52.318   9.0976 -1.993492 18.38387 
1 1 1   -9  -11   12 o   84.011   7.8056  5848.49  1050.52  5407.01  1234.57  7006.94  1999.86   80.264   9.6875   89.945   14.191 -9.680496 17.18233 
1 1 1   -9  -11   14 o  129.958   7.5409 13880.08  1581.29 15414.18  2122.65 11967.03  2370.35  136.374   9.6675  119.162   12.459 17.21129 15.76990 
1 1 1   -9  -11   15 o   81.364   11.397  5607.58  1461.46   0.0000   0.0000  5607.58  1461.46  ?   ?    81.364   11.397 0.000000 11.39678 
1 1 1   -9  -11   16 o   56.422   12.826  2788.65  1146.18   0.0000   0.0000  2788.65  1146.18  ?   ?    56.422   12.826 0.000000 12.82632 
1 1 1   -9  -11   17 o   55.464   7.0823  2567.93  622.034  2567.93  622.034   0.0000   0.0000   55.464   7.0823  ?   ?  0.000000 7.082323 
1 1 1   -9  -11   18 o   86.384   6.7697  6164.65  940.086  6164.65  940.086   0.0000   0.0000   86.384   6.7697  ?   ?  0.000000 6.769706 
1 1 1   -9  -11   19 o   93.050   25.229  9027.59  3899.94   0.0000   0.0000  9027.59  3899.94  ?   ?    93.050   25.229 0.000000 25.22893 
1 1 1   -9  -11   20 o   67.898   9.4618  3927.99  1012.79  4457.41  1498.82  3483.14  1373.92   70.759   13.565   62.218   13.969 8.540932 19.47117 
1 1 1   -9  -11   21 o  157.135   8.3009 20518.01  2106.24 20798.43  3219.07 20308.08  2785.18  155.529   12.888  154.776   11.180 0.7525940 17.06134 
1 1 1   -9  -10    1 o   81.809   5.3830  5477.22  709.655  5466.01  1001.35  5488.53  1005.87   81.308   7.6910   81.473   7.7103 -0.1646805 10.89038 
1 1 1   -9  -10    2 o   94.276   5.2366  7262.17  796.886  7442.16  1112.53  7072.52  1141.98   95.078   7.2759   92.588   7.6804 2.489494 10.57959 
1 1 1   -9  -10    3 o   78.292   6.4998  5040.76  817.203  5867.41  1314.60  4520.13  1043.27   83.765   9.8742   73.612   8.9284 10.15358 13.31223 
1 1 1   -9  -10    4 o  222.839   7.2483 40642.48  2617.50 41448.97  3698.80 39833.46  3704.62  223.947   10.192  219.443   10.418 4.503860 14.57406 
1 1 1   -9  -10    5 o  293.400   8.8833 70811.41  4223.68 72791.55  5983.85 68845.30  5962.58  295.311   12.504  286.979   12.821 8.332092 17.90894 
1 1 1   -9  -10    6 o  254.426   7.8028 53066.84  3217.12 54534.47  4556.98 51608.55  4542.45  256.473   10.964  249.353   11.241 7.119720 15.70297 
1 1 1   -9  -10    7 o  289.049   8.8383 68722.47  4139.97 70116.52  5853.21 67326.91  5856.39  289.838   12.462  283.832   12.732 6.006256 17.81611 
1 1 1   -9  -10    8 f   59.074   7.7378  2907.84  722.940  2791.27  798.600  3437.06  1701.60   57.619   8.8346   62.355   16.560 -4.736095 18.76953 
1 1 1   -9  -10    9 o   37.179   10.345  1178.02  646.061  1242.54  710.268  868.790  1554.96   38.224   10.922   40.567   16.017 -2.342628 19.38641 
1 1 1   -9  -10   11 o   96.280   12.884  7913.67  1959.75   0.0000   0.0000  7913.67  1959.75  ?   ?    96.280   12.884 0.000000 12.88361 
1 1 1   -9  -10   12 o   75.261   5.6610  4650.83  685.365  4745.68  950.786  4548.23  988.839   75.571   7.8797   73.835   8.4146 1.735359 11.52802 
1 1 1   -9  -10   13 o  115.071   5.3227 10803.27  992.557 11730.64  1297.08  9492.94  1541.81  119.480   6.7264  106.834   8.9892 12.64623 11.22718 
1 1 1   -9  -10   14 f  129.901   7.1117 13863.12  1491.37 13359.53  1988.42 14510.72  2254.86  126.745   9.7560  131.807   10.648 -5.061569 14.44124 
1 1 1   -9  -10   15 o   66.316   6.3812  3624.08  677.304  3056.52  819.386  4848.43  1203.47   60.402   8.6151   75.998   10.016 -15.59572 13.21130 
1 1 1   -9  -10   16 o  110.189   7.8017 10009.96  1384.10  9391.50  1884.31 10734.66  2039.75  105.761   11.163  113.103   11.279 -7.342148 15.86924 
1 1 1   -9  -10   17 o  113.722   9.1801 10775.42  1677.38   0.0000   0.0000 10775.42  1677.38  ?   ?   113.722   9.1801 0.000000 9.180073 
1 1 1   -9  -10   18 o  118.807   7.3774 11661.57  1413.36 13173.41  1885.93  9724.60  2134.69  125.597   9.3327  106.463   12.619 19.13377 15.69497 
1 1 1   -9  -10   19 o  180.588   13.467 28039.53  3912.72 28039.53  3912.72   0.0000   0.0000  180.588   13.467  ?   ?  0.000000 13.46688 
1 1 1   -9  -10   20 o   98.281   23.180  9775.90  3631.94   0.0000   0.0000  9775.90  3631.94  ?   ?    98.281   23.180 0.000000 23.18019 
1 1 1   -9  -10   21 o   73.161   13.517  4737.71  1543.53  4804.70  1701.33  4426.02  3669.91   73.087   14.871   68.277   25.165 4.809685 29.23075 
1 1 1   -9  -10   22 o   57.038   18.128  2958.41  1884.05   0.0000   0.0000  2958.41  1884.05  ?   ?    57.038   18.128 0.000000 18.12767 
1 1 1   -9   -9    1 o   77.676   5.6276  4940.78  703.575  4873.82  915.672  5037.29  1099.33   76.840   7.4470   77.837   8.8740 -0.9964294 11.58468 
1 1 1   -9   -9    2 o  104.470   5.5788  8914.64  941.057  9512.25  1218.86  8032.65  1480.75  107.679   7.0235   98.408   9.3996 9.270958 11.73374 
1 1 1   -9   -9    3 o   99.843   5.4699  8141.54  881.648  8596.58  1253.86  7696.55  1239.94  102.232   7.6232   96.628   7.9901 5.604080 11.04332 
1 1 1   -9   -9    4 o  117.381   5.2960 11216.60  1007.40 11156.34  1441.87 11274.07  1408.09  116.521   7.6791  117.183   7.4537 -0.6628189 10.70168 
1 1 1   -9   -9    5 o  263.104   9.1625 56890.35  3906.59 56362.05  6717.55 57160.33  4802.13  257.634   16.172  262.777   11.277 -5.142731 19.71540 
1 1 1   -9   -9    6 o  174.724   7.0136 24948.56  1985.87 26793.83  3370.00 23966.90  2457.98  179.379   11.656  170.580   8.9229 8.798340 14.67958 
1 1 1   -9   -9    7 o  344.462   10.068 97896.16  5619.81 95481.48  7937.55 100323.10  7957.70  336.925   14.538  345.647   14.207 -8.722015 20.32687 
1 1 1   -9   -9    8 o  183.979   6.2271 27624.01  1856.56 27031.93  2621.42 28219.86  2629.74  181.315   8.9217  185.305   8.7573 -3.990555 12.50145 
1 1 1   -9   -9    9 o  215.008   8.2424 37941.67  2871.85 37747.95  3484.51 38351.93  5070.96  213.792   10.058  212.719   14.803 1.073761 17.89630 
1 1 1   -9   -9   10 o  168.861   8.8367 23515.29  2409.70 23515.29  2409.70   0.0000   0.0000  168.861   8.8367  ?   ?  0.000000 8.836675 
1 1 1   -9   -9   12 o  115.071   13.468 11285.45  2463.89   0.0000   0.0000 11285.45  2463.89  ?   ?   115.071   13.468 0.000000 13.46774 
1 1 1   -9   -9   13 o   35.683   10.192  1083.80  618.672   0.0000   0.0000  1083.80  618.672  ?   ?    35.683   10.192 0.000000 10.19230 
1 1 1   -9   -9   14 o  287.720   9.7031 68642.21  4524.14 62520.50  7644.23 71942.46  5612.68  267.068   17.764  292.939   11.823 -25.87128 21.33890 
1 1 1   -9   -9   15 o   78.820   5.7506  5097.12  729.450  3366.62  896.789  8480.72  1253.99   63.297   8.9960  101.363   7.6915 -38.06622 11.83582 
1 1 1   -9   -9   16 o   74.806   6.7332  4610.69  807.489  4729.06  996.755  4384.66  1377.34   75.453   8.2884   71.575   12.319 3.878395 14.84791 
1 1 1   -9   -9   17 o   29.372   11.142  523.436  730.219  722.818  1002.42  298.015  1065.87   34.286   13.043   31.434   12.953 2.851742 18.38206 
1 1 1   -9   -9   18 o  123.464   9.4799 12728.61  1882.22   0.0000   0.0000 12728.61  1882.22  ?   ?   123.464   9.4799 0.000000 9.479903 
1 1 1   -9   -9   19 o  114.879   6.2021 10843.57  1150.34  8626.18  1546.71 13588.29  1720.82  101.437   9.5207  127.950   8.3449 -26.51380 12.66026 
1 1 1   -9   -9   20 o   89.969   12.113  6988.97  1721.16  6988.97  1721.16   0.0000   0.0000   89.969   12.113  ?   ?  0.000000 12.11297 
1 1 1   -9   -9   21 o  169.906   20.705 27738.15  5583.03   0.0000   0.0000 27738.15  5583.03  ?   ?   169.906   20.705 0.000000 20.70534 
1 1 1   -9   -9   22 o   53.797   8.4283  2455.55  710.635  2570.29  719.493 -2118.7671  4542.76   55.096   8.3174   49.649   23.131 5.447105 24.58057 
1 1 1   -9   -8    1 o   57.438   7.3733  2736.82  670.457  2474.86  1176.82  2862.71  815.802   53.556   13.549   58.472   8.8895 -4.916733 16.20511 
1 1 1   -9   -8    2 o   92.963   7.1054  7091.45  1062.30  8282.88  1750.46  6396.84  1336.57   99.697   11.019   87.803   9.5473 11.89373 14.57963 
1 1 1   -9   -8    3 o  174.260   8.5492 24851.94  2414.24 23874.79  3522.86 25717.24  3315.09  169.259   12.942  176.148   11.680 -6.888763 17.43281 
1 1 1   -9   -8    4 o  225.484   9.9344 41760.45  3630.04 42911.55  5214.54 40678.10  5056.43  226.538   14.277  220.567   14.222 5.970291 20.15228 
1 1 1   -9   -8    5 o  266.566   11.507 58661.16  4970.85 57233.33  7092.67 60039.48  6968.65  260.038   16.923  266.838   16.192 -6.799347 23.42195 
1 1 1   -9   -8    6 o  169.716   8.4547 23585.92  2325.30 21678.12  3378.09 25303.89  3205.62  161.055   13.056  174.696   11.386 -13.64085 17.32275 
1 1 1   -9   -8    7 o  194.524   9.2228 31068.28  2907.31 28708.59  4190.69 33257.78  4036.74  184.892   14.093  199.792   12.531 -14.90005 18.85849 
1 1 1   -9   -8    8 o   48.230   5.3563  1916.77  411.566  1770.13  578.047  2067.54  586.122   45.837   8.0771   49.742   7.5046 -3.905182 11.02538 
1 1 1   -9   -8    9 o  216.394   8.0193 38373.11  2812.14 37348.80  3398.51 40597.44  5008.09  212.878   9.8515  219.578   14.150 -6.700516 17.24135 
1 1 1   -9   -8   10 o   76.710   4.9101  4808.72  607.174  6005.17  786.195  3040.43  955.780   85.645   5.6972   59.888   10.215 25.75653 11.69610 
1 1 1   -9   -8   11 o  338.261   11.442 95040.74  6271.80 96154.71  7627.73 92715.75 11019.68  338.257   13.915  324.197   21.090 14.05988 25.26693 
1 1 1   -9   -8   12 o   82.173   13.403  5796.11  1723.24   0.0000   0.0000  5796.11  1723.24  ?   ?    82.173   13.403 0.000000 13.40283 
1 1 1   -9   -8   13 o  166.665   13.169 23480.57  3527.72   0.0000   0.0000 23480.57  3527.72  ?   ?   166.665   13.169 0.000000 13.16882 
1 1 1   -9   -8   14 o  240.952   10.534 48295.08  4113.10   0.0000   0.0000 48295.08  4113.10  ?   ?   240.952   10.534 0.000000 10.53374 
1 1 1   -9   -8   15 o  206.917   7.9760 35242.49  2674.46 37180.31  4467.60 34160.18  3338.82  209.315   13.239  202.471   10.209 6.843643 16.71809 
1 1 1   -9   -8   16 f   30.526   8.1609  792.487  411.487  561.794  456.939  1782.08  946.391   26.829   8.9566   45.404   12.477 -18.57580 15.35905 
1 1 1   -9   -8   17 o  106.994   7.3788  9419.38  1271.57 11161.98  1666.99  6994.55  1966.41  116.125   8.9267   90.267   13.888 25.85744 16.50939 
1 1 1   -9   -8   18 o   99.417   5.4342  8087.87  872.177  8981.23  1103.61  6601.69  1423.43  104.555   6.5465   88.675   10.085 15.87983 12.02341 
1 1 1   -9   -8   19 o  141.993   9.9392 16898.77  2272.63   0.0000   0.0000 16898.77  2272.63  ?   ?   141.993   9.9392 0.000000 9.939247 
1 1 1   -9   -8   20 o   80.959   24.621  6491.76  3517.54   0.0000   0.0000  6491.76  3517.54  ?   ?    80.959   24.621 0.000000 24.62103 
1 1 1   -9   -8   21 o  145.548   12.250 18308.18  2862.46 18308.18  2862.46   0.0000   0.0000  145.548   12.250  ?   ?  0.000000 12.24997 
1 1 1   -9   -8   22 o   34.865   14.307  501.056  1293.49  501.056  1293.49   0.0000   0.0000   34.865   14.307  ?   ?  0.000000 14.30667 
1 1 1   -9   -8   23 o   96.575   9.2663  7855.31  1432.40  7855.31  1432.40   0.0000   0.0000   96.575   9.2663  ?   ?  0.000000 9.266338 
1 1 1   -9   -7    1 o   67.438   6.7939  3741.62  732.363  4034.35  813.631  2491.97  1681.09   69.977   7.2816   54.637   17.092 15.33971 18.57863 
1 1 1   -9   -7    2 o  257.437   11.083 54449.02  4623.50 54923.82  6471.41 53953.97  6607.96  256.372   15.652  253.844   16.148 2.527985 22.48815 
1 1 1   -9   -7    3 o   90.767   4.7696  6711.12  699.105  6576.84  1009.20  6835.02  969.372   89.575   7.0082   91.386   6.5899 -1.811218 9.619843 
1 1 1   -9   -7    4 o   65.091   5.1874  3465.33  542.637  3823.16  780.838  3131.10  754.641   68.117   7.1820   61.476   7.7470 6.641460 10.56390 
1 1 1   -9   -7    5 f  174.104   6.0963 24669.56  1720.01 25436.65  2428.91 23897.97  2436.03  176.424   8.4957  170.724   8.8353 5.700058 12.25723 
1 1 1   -9   -7    6 o  202.408   9.3521 33558.47  3067.56 31641.67  4403.94 35364.90  4275.29  194.759   14.048  206.426   12.844 -11.66705 19.03455 
1 1 1   -9   -7    7 o  132.218   7.4170 14312.01  1582.78 13463.51  2335.39 15032.85  2152.54  127.315   11.442  134.983   9.9097 -7.667656 15.13644 
1 1 1   -9   -7    8 o  142.823   7.6639 16714.47  1767.31 16087.63  2607.39 17247.20  2403.72  139.087   11.676  144.437   10.338 -5.349762 15.59499 
1 1 1   -9   -7    9 o  201.051   9.0744 33176.41  2956.50 33285.61  4183.45 33067.45  4178.81  199.654   13.001  198.983   13.031 0.6709442 18.40756 
1 1 1   -9   -7   10 o  142.559   6.2886 16578.81  1452.81 17661.90  1718.89 13870.01  2718.34  146.985   7.2163  128.292   13.267 18.69398 15.10253 
1 1 1   -9   -7   11 o  135.239   4.8693 14884.38  1067.15 14098.43  1440.82 15839.45  1588.29  131.176   6.8013  138.998   7.0746 -7.822128 9.813663 
1 1 1   -9   -7   12 o  152.767   6.4455 19061.38  1595.66 19369.64  1887.20 18288.43  2988.40  153.765   7.5737  147.495   12.624 6.270050 14.72199 
1 1 1   -9   -7   13 o   83.082   7.1167  5690.02  948.918  5329.48  1201.85  6286.79  1546.25   79.855   9.4720   86.297   11.331 -6.442162 14.76828 
1 1 1   -9   -7   15 o  160.148   5.7883 20954.33  1502.21 22461.21  2063.73 19256.09  2190.85  165.279   7.7051  152.416   8.9088 12.86296 11.77862 
1 1 1   -9   -7   16 o   59.667   4.9636  2921.94  475.579  2158.14  557.224  4970.61  912.596   50.853   6.9432   77.469   7.3576 -26.61670 10.11642 
1 1 1   -9   -7   17 o  243.023   10.797 49021.02  4252.02 51168.46  5942.70 46768.46  6086.40  245.176   15.030  233.469   16.187 11.70732 22.08868 
1 1 1   -9   -7   18 o  145.342   5.6625 17231.96  1333.69 14601.76  1675.57 21779.31  2203.17  133.173   7.7981  162.540   8.3930 -29.36763 11.45658 
1 1 1   -9   -7   19 o  136.877   7.3455 15450.58  1623.36 15144.40  2476.05 15681.41  2149.90  133.820   11.530  136.998   9.7474 -3.178116 15.09841 
1 1 1   -9   -7   20 o  173.123   19.526 27318.69  5382.25   0.0000   0.0000 27318.69  5382.25  ?   ?   173.123   19.526 0.000000 19.52571 
1 1 1   -9   -7   22 o   72.766   16.316  4930.08  1876.45  4930.08  1876.45   0.0000   0.0000   72.766   16.316  ?   ?  0.000000 16.31571 
1 1 1   -9   -7   23 o   50.437   9.7539  2197.93  768.400  2197.93  768.400   0.0000   0.0000   50.437   9.7539  ?   ?  0.000000 9.753920 
1 1 1   -9   -6    1 o  233.378   10.157 44565.73  3841.37 43533.57  5345.89 45667.61  5523.49  229.085   14.475  234.606   14.601 -5.521240 20.55961 
1 1 1   -9   -6    2 o  115.746   6.9632 10943.47  1300.00 10952.79  1763.22 10932.37  1924.29  115.393   9.5139  115.113   10.429 0.2805862 14.11642 
1 1 1   -9   -6    3 o  285.208   11.960 66799.18  5527.71 66346.23  7764.03 67264.78  7871.80  281.824   17.081  283.715   17.203 -1.890259 24.24212 
1 1 1   -9   -6    4 o  191.551   9.1177 29968.82  2830.25 32967.21  3933.08 26748.75  4075.88  199.922   12.198  179.447   14.131 20.47530 18.66737 
1 1 1   -9   -6    5 o   49.305   5.6638  2001.87  444.322  1791.11  670.711  2166.70  593.146   46.002   9.3165   51.052   7.3841 -5.049438 11.88788 
1 1 1   -9   -6    6 o  124.459   5.7707 12595.63  1163.88 12828.04  2092.95 12491.59  1400.37  124.675   10.456  123.643   7.0180 1.032455 12.59261 
1 1 1   -9   -6    7 o  148.208   6.0599 17872.88  1455.43 18564.22  1811.23 16612.90  2445.18  150.890   7.4073  141.869   10.715 9.021545 13.02590 
1 1 1   -9   -6    8 o   78.562   5.7148  5047.69  722.585  4719.33  965.789  5465.22  1089.06   75.602   8.0048   81.351   8.3810 -5.748932 11.58951 
1 1 1   -9   -6    9 o  141.393   7.2904 16360.30  1664.77 19220.14  2335.88 13408.20  2373.25  152.784   9.4812  126.943   11.667 25.84144 15.03389 
1 1 1   -9   -6   10 o  260.343   10.924 55933.35  4608.94 53791.00  6479.62 58127.25  6557.12  252.304   15.930  262.608   15.477 -10.30385 22.20981 
1 1 1   -9   -6   11 o   68.057   4.3389  3780.23  476.030  3642.97  613.063  3988.64  755.433   66.622   5.7344   69.563   6.7878 -2.941284 8.885823 
1 1 1   -9   -6   12 o  192.398   6.1331 30205.95  1912.22 30235.08  2660.73 30174.82  2750.05  191.853   8.5581  191.569   8.8585 0.2843323 12.31719 
1 1 1   -9   -6   13 o  221.633   7.9707 40299.00  2862.77 40564.84  3454.85 39716.54  5113.88  221.741   9.6145  216.427   14.667 5.313965 17.53777 
1 1 1   -9   -6   14 f  164.684   11.621 22698.36  3081.41 22698.36  3081.41   0.0000   0.0000  164.684   11.621  ?   ?  0.000000 11.62086 
1 1 1   -9   -6   15 o   26.002   9.8296  411.958  567.111  411.958  567.111   0.0000   0.0000   26.002   9.8296  ?   ?  0.000000 9.829576 
1 1 1   -9   -6   16 o   72.523   5.8568  4326.80  682.443  4555.10  938.677  4070.83  993.934   73.967   7.9562   69.605   9.0241 4.361839 12.03064 
1 1 1   -9   -6   17 o  194.681   9.0615 31295.38  2858.78 31523.54  3948.67 31044.05  4144.26  193.301   12.676  191.345   13.451 1.955383 18.48224 
1 1 1   -9   -6   18 o   96.001   7.2166  7589.25  1114.49  9036.25  1436.88  5404.17  1765.71  104.480   8.5617   78.925   14.333 25.55468 16.69565 
1 1 1   -9   -6   19 o   73.426   5.1184  4418.00  605.224  4438.77  869.809  4398.50  842.668   73.148   7.4414   72.859   7.2326 0.2890320 10.37720 
1 1 1   -9   -6   20 o   84.067   6.8130  5847.07  920.173  6269.65  1169.38  5159.96  1491.14   86.608   8.4391   77.134   12.346 9.474068 14.95446 
1 1 1   -9   -6   21 o   55.425   7.5274  2579.70  658.599  2435.38  1351.50  2624.64  754.211   52.155   15.115   55.616   8.6494 -3.460472 17.41438 
1 1 1   -9   -6   22 o  200.407   13.560 35324.54  4377.78   0.0000   0.0000 35324.54  4377.78  ?   ?   200.407   13.560 0.000000 13.55963 
1 1 1   -9   -6   23 o   32.924   9.9708  920.924  577.764  981.840  622.491  542.146  1552.25   33.979   10.363   37.552   15.567 -3.573318 18.70070 
1 1 1   -9   -5    1 o  151.288   7.6449 18678.40  1868.20 18678.40  1868.20   0.0000   0.0000  151.288   7.6449  ?   ?  0.000000 7.644932 
1 1 1   -9   -5    2 o  303.669   8.7460 75167.91  4303.94 75951.79  6086.40 74383.89  6086.99  304.348   12.341  301.152   12.473 3.196167 17.54585 
1 1 1   -9   -5    3 o  362.501   14.603 108279.10  8578.66 103828.60 12082.13 112803.90 12182.61  351.096   21.337  366.472   20.597 -15.37567 29.65627 
1 1 1   -9   -5    4 f  161.532   7.7659 21246.20  2032.86 19779.13  2786.65 22915.02  2972.11  155.062   11.164  166.984   11.046 -11.92207 15.70522 
1 1 1   -9   -5    6 o  224.887   9.5915 41326.68  3495.47 37297.09  4850.13 45681.63  5042.13  212.135   14.190  235.175   13.285 -23.04042 19.43834 
1 1 1   -9   -5    7 o  255.432   8.9585 53294.95  3708.25 55978.39  6384.91 51929.08  4555.26  259.393   15.257  251.577   11.173 7.816254 18.91056 
1 1 1   -9   -5    8 o  164.738   5.5065 22063.84  1470.02 22244.17  2045.09 21871.06  2114.50  165.153   7.6413  163.716   7.9701 1.437424 11.04137 
1 1 1   -9   -5    9 o  174.152   8.1478 24777.20  2299.46 25842.03  3223.59 23674.08  3281.03  176.843   11.308  169.005   12.059 7.838425 16.53139 
1 1 1   -9   -5   10 o   90.905   5.9876  6758.13  877.113  7061.52  1199.46  6409.43  1285.90   92.590   8.0748   87.966   9.1547 4.623962 12.20703 
1 1 1   -9   -5   11 o  135.839   7.1208 15112.64  1562.05 16563.51  2181.18 13585.13  2238.05  141.637   9.5589  127.836   10.908 13.80087 14.50355 
1 1 1   -9   -5   12 o   30.561   5.3824  782.897  256.823  542.347  304.246  1379.20  479.022   25.402   7.1101   40.407   7.5943 -15.00508 10.40325 
1 1 1   -9   -5   13 o  159.048   5.6313 20623.68  1451.42 21016.64  1995.78 20182.52  2114.61  160.129   7.6911  156.542   8.3660 3.586960 11.36411 
1 1 1   -9   -5   14 o  141.554   7.7648 16483.47  1774.39 15479.27  2338.66 17845.75  2723.89  136.248   10.678  145.984   11.610 -9.736084 15.77341 
1 1 1   -9   -5   15 o   79.108   14.774  5468.63  1824.30   0.0000   0.0000  5468.63  1824.30  ?   ?    79.108   14.774 0.000000 14.77372 
1 1 1   -9   -5   16 o  208.455   9.2652 35986.90  3129.86 35622.59  4429.22 36350.25  4423.38  204.598   13.433  206.804   13.269 -2.205566 18.88185 
1 1 1   -9   -5   17 o  112.216   6.7267 10357.14  1217.61 10035.04  1617.40 10778.46  1849.83  109.751   9.1782  113.424   10.172 -3.672745 13.70078 
1 1 1   -9   -5   18 o   52.382   7.2511  2289.44  599.010  2469.36  724.509  1900.77  1064.86   54.157   8.5381   46.913   13.362 7.244053 15.85694 
1 1 1   -9   -5   19 o  220.085   7.7242 39794.43  2754.87 42086.69  4853.07 38704.62  3346.26  222.850   13.502  216.266   9.5481 6.584305 16.53702 
1 1 1   -9   -5   20 o   75.860   5.7868  4738.53  706.021  5155.29  1507.70  4621.47  799.045   77.049   12.504   74.716   6.6695 2.332344 14.17134 
1 1 1   -9   -5   21 o   99.253   7.0456  8149.39  1125.87  7606.84  1847.22  8470.06  1420.14   93.866   12.451  100.630   8.7970 -6.763840 15.24518 
1 1 1   -9   -5   22 o  199.970   7.3604 33171.42  2385.18 34492.36  4242.21 32560.81  2884.25  198.456   13.267  196.964   9.0363 1.491623 16.05224 
1 1 1   -9   -5   23 o   51.738   16.290  2423.14  1524.26   0.0000   0.0000  2423.14  1524.26  ?   ?    51.738   16.290 0.000000 16.29016 
1 1 1   -9   -4    1 o  106.042   7.1664  9185.48  1224.28  9185.48  1224.28   0.0000   0.0000  106.042   7.1664  ?   ?  0.000000 7.166399 
1 1 1   -9   -4    2 o  100.968   6.8558  8325.25  1115.11  8325.25  1115.11   0.0000   0.0000  100.968   6.8558  ?   ?  0.000000 6.855835 
1 1 1   -9   -4    3 o  137.234   4.9924 15286.83  1110.28 15190.80  1562.83 15384.69  1577.61  136.499   7.0897  137.367   7.1114 -0.8680878 10.04164 
1 1 1   -9   -4    4 o  199.129   9.0587 32320.38  2923.19 31642.04  4195.53 32960.36  4075.14  195.927   13.293  200.149   12.629 -4.222122 18.33536 
1 1 1   -9   -4    5 o  416.013   13.758 142246.91  9274.88 155905.91 16045.49 135393.00 11366.12  429.447   23.142  404.176   17.353 25.27133 28.92534 
1 1 1   -9   -4    6 o  173.972   8.4289 24665.96  2376.34 26392.35  3294.60 22793.82  3430.86  179.178   11.406  166.133   12.843 13.04564 17.17683 
1 1 1   -9   -4    7 o  216.251   9.6719 38210.07  3389.41 39889.81  4748.06 36464.68  4839.95  219.725   13.399  209.753   14.325 9.971817 19.61419 
1 1 1   -9   -4    8 o  244.328   8.6106 48731.43  3409.28 51858.62  5880.53 47148.16  4184.24  249.921   14.583  239.825   10.766 10.09563 18.12672 
1 1 1   -9   -4    9 o  296.382   8.8089 71804.55  4230.86 75762.16  5962.50 67791.09  6004.42  303.250   12.133  286.533   12.931 16.71698 17.73214 
1 1 1   -9   -4   10 o  106.282   6.3650  9233.10  1091.22 10913.80  1520.93  7450.12  1566.52  115.274   8.1952   94.688   10.379 20.58620 13.22458 
1 1 1   -9   -4   11 f   63.705   5.8395  3332.44  596.143  4572.79  818.771  1933.07  869.675   74.554   6.8537   47.454   11.442 27.10078 13.33796 
1 1 1   -9   -4   12 o  131.128   5.8952 14015.18  1252.70 14734.26  2092.34 13613.41  1563.98  133.429   9.7441  128.781   7.5269 4.647888 12.31263 
1 1 1   -9   -4   13 o   47.131   5.2647  1831.64  395.230  1500.74  526.698  2258.09  597.934   42.100   8.0128   52.035   7.2911 -9.934444 10.83349 
1 1 1   -9   -4   14 o   72.277   4.9126  4272.96  571.977  4524.04  1089.95  4177.55  671.932   73.509   9.3623   71.318   5.8659 2.190964 11.04814 
1 1 1   -9   -4   15 o  154.823   11.209 20054.97  2793.37 20054.97  2793.37   0.0000   0.0000  154.823   11.209  ?   ?  0.000000 11.20948 
1 1 1   -9   -4   16 o  115.792   4.6271 10922.58  868.239 11289.85  1237.59 10566.63  1218.38  117.232   6.5405  113.374   6.6608 3.857750 9.335129 
1 1 1   -9   -4   17 o   49.655   4.6896  2027.12  372.888  1852.23  537.489  2189.41  517.750   46.946   7.3023   51.325   6.3612 -4.378799 9.684502 
1 1 1   -9   -4   18 o   55.452   7.0707  2558.85  620.922  3073.33  778.788  1661.18  1028.71   60.620   8.1327   44.121   13.292 16.49980 15.58246 
1 1 1   -9   -4   19 o   85.803   4.4913  6008.70  622.324  6571.29  905.481  5505.05  856.738   89.442   6.2871   81.782   6.5187 7.660034 9.056555 
1 1 1   -9   -4   20 o   21.631   7.8860  317.300  358.973  439.247  1140.61  303.893  378.191   33.093   13.490   21.713   8.0637 11.38002 15.71656 
1 1 1   -9   -4   21 o   39.567   8.4482  1345.31  525.222  2197.02  1268.22  1168.98  577.032   49.762   14.705   36.758   9.5872 13.00475 17.55428 
1 1 1   -9   -4   22 o  137.658   7.6886 15788.96  1708.31 16405.63  2652.08 15351.66  2233.34  137.668   12.008  134.252   10.345 3.416275 15.84972 
1 1 1   -9   -4   23 f   81.702   7.3952  5578.12  968.505  5340.45  1148.31  6163.83  1802.66   79.317   9.0984   82.974   13.898 -3.656456 16.61137 
1 1 1   -9   -3    1 o  140.924   7.7672 16203.24  1766.95   0.0000   0.0000 16203.24  1766.95  ?   ?   140.924   7.7672 0.000000 7.767176 
1 1 1   -9   -3    2 o   76.313   6.8023  4770.18  832.403  4770.18  832.403   0.0000   0.0000   76.313   6.8023  ?   ?  0.000000 6.802326 
1 1 1   -9   -3    3 o  232.764   10.344 44209.97  3901.73 44209.97  3901.73   0.0000   0.0000  232.764   10.344  ?   ?  0.000000 10.34391 
1 1 1   -9   -3    4 o  173.365   6.9182 24431.85  1943.61 24903.47  2349.36 23409.05  3459.80  174.907   8.2887  168.578   12.759 6.328964 15.21513 
1 1 1   -9   -3    5 o  219.733   6.9083 39253.33  2459.93 43753.27  3461.19 34660.27  3496.82  231.683   9.2188  205.760   10.522 25.92331 13.98951 
1 1 1   -9   -3    6 o  560.053   15.338 258637.50 13920.64 261385.20 19668.44 255879.70 19705.13  558.148   21.745  551.990   22.029 6.157898 30.95361 
1 1 1   -9   -3    7 o  141.177   7.5165 16269.85  1713.44 21188.21  2402.01 11174.27  2444.90  160.881   9.2522  115.877   13.259 45.00485 16.16769 
1 1 1   -9   -3    8 o  132.825   7.3841 14411.42  1583.13 18071.88  2203.00 10502.29  2276.59  148.481   9.2009  112.318   12.733 36.16384 15.70924 
1 1 1   -9   -3    9 f  208.577   6.5287 35410.87  2206.72 36292.79  3091.60 34494.85  3150.80  210.717   9.0537  205.348   9.4684 5.369370 13.10037 
1 1 1   -9   -3   10 o  221.597   6.7275 40009.38  2415.87 39150.81  3379.00 40907.20  3455.40  218.596   9.5387  223.445   9.5427 -4.848511 13.49262 
1 1 1   -9   -3   11 o  112.858   6.2182 10408.01  1132.85  9396.40  1554.51 11553.72  1654.33  106.692   9.0772  118.471   8.6773 -11.77950 12.55750 
1 1 1   -9   -3   12 o   92.426   6.0742  6993.64  904.722  7764.96  1243.53  6126.22  1318.72   97.065   7.9762   85.774   9.6551 11.29044 12.52363 
1 1 1   -9   -3   13 f  105.811   6.6201  9182.00  1129.44  9244.47  1592.90  9118.84  1601.69  105.533   9.4130  104.775   9.5378 0.7576752 13.40051 
1 1 1   -9   -3   14 o  124.191   4.9163 12559.14  989.435 12281.92  1405.41 12831.57  1393.22  122.281   7.1232  125.047   6.9020 -2.766342 9.918525 
1 1 1   -9   -3   15 o  142.758   7.4468 16757.12  1716.80 15368.24  2479.51 18036.12  2379.41  135.367   11.409  147.265   10.030 -11.89835 15.19144 
1 1 1   -9   -3   17 o  135.717   5.2342 15037.56  1151.18 14707.37  1627.24 15368.38  1628.79  133.473   7.5542  136.502   7.3908 -3.028671 10.56834 
1 1 1   -9   -3   18 o   91.949   6.3306  6947.54  937.555  6048.53  1201.88  8344.95  1498.44   85.181   8.8353  100.041   9.3513 -14.85933 12.86509 
1 1 1   -9   -3   19 o   98.166   4.7433  7848.00  754.574  8442.99  1073.47  7266.87  1060.89  101.378   6.5695   93.926   7.0207 7.452026 9.615066 
1 1 1   -9   -3   20 o   54.817   6.7690  2504.64  588.534  2128.70  1299.93  2601.56  660.058   49.226   14.967   55.710   7.5020 -6.484737 16.74168 
1 1 1   -9   -3   21 o  164.862   8.1257 22513.15  2170.88 24197.28  3259.71 21170.87  2910.12  168.386   12.025  157.826   11.456 10.56001 16.60867 
1 1 1   -9   -3   22 o   80.417   7.3461  5402.10  946.749  5157.14  1798.39  5496.02  1113.55   75.037   15.308   80.658   8.6545 -5.621307 17.58512 
1 1 1   -9   -3   23 o   44.509   9.2163  1723.01  642.869  1455.43  700.683  3146.66  1616.21   40.617   10.550   57.877   16.454 -17.25932 19.54574 
1 1 1   -9   -3   24 o  103.791   15.943  9801.54  2595.86   0.0000   0.0000  9801.54  2595.86  ?   ?   103.791   15.943 0.000000 15.94345 
1 1 1   -9   -2    1 o  293.456   17.402 71319.60  8238.60   0.0000   0.0000 71319.60  8238.60  ?   ?   293.456   17.402 0.000000 17.40194 
1 1 1   -9   -2    2 o  157.337   10.809 20297.17  2739.33   0.0000   0.0000 20297.17  2739.33  ?   ?   157.337   10.809 0.000000 10.80932 
1 1 1   -9   -2    3 o  231.497   9.9066 43692.68  3716.44 45185.98  5308.18 42256.86  5205.02  234.286   14.046  226.484   14.254 7.801773 20.01197 
1 1 1   -9   -2    4 o  111.129   9.2424 10130.55  1649.34 10130.55  1649.34   0.0000   0.0000  111.129   9.2424  ?   ?  0.000000 9.242371 
1 1 1   -9   -2    5 o  123.539   5.9649 12396.00  1194.17 12396.00  1194.17   0.0000   0.0000  123.539   5.9649  ?   ?  0.000000 5.964916 
1 1 1   -9   -2    6 o  229.164   6.8456 42695.28  2542.24 41739.31  3572.40 43676.12  3618.58  226.194   9.7459  231.398   9.6499 -5.203873 13.71509 
1 1 1   -9   -2    7 o  181.083   5.6224 26635.07  1649.88 25775.14  2304.78 27538.89  2362.86  177.911   7.9941  183.905   7.9285 -5.993851 11.25904 
1 1 1   -9   -2    8 o  106.032   6.5070  9177.81  1112.67  8010.60  1456.34 10814.54  1724.55   98.639   9.2177  114.712   9.3586 -16.07274 13.13581 
1 1 1   -9   -2    9 o  167.270   8.0505 22821.44  2182.21 21868.55  3003.19 23887.35  3176.31  162.804   11.456  170.152   11.588 -7.347717 16.29522 
1 1 1   -9   -2   10 f  135.200   5.4576 14863.36  1195.73 14558.11  1459.93 15485.39  2084.09  133.508   6.7701  137.205   9.4305 -3.696594 11.60900 
1 1 1   -9   -2   13 o  227.541   7.0540 42347.32  2601.08 41895.53  3680.87 42797.94  3676.11  225.227   10.085  227.692   9.9629 -2.464569 14.17620 
1 1 1   -9   -2   14 o   85.417   5.0982  5964.64  702.479  5431.10  1277.11  6196.10  841.159   80.456   10.012   86.918   6.0088 -6.462296 11.67657 
1 1 1   -9   -2   15 o   73.534   6.0101  4444.91  709.925  4186.96  1099.90  4629.11  929.460   70.483   9.9029   74.697   7.7932 -4.213715 12.60165 
1 1 1   -9   -2   16 o  131.637   10.518 14517.42  2224.95 14517.42  2224.95   0.0000   0.0000  131.637   10.518  ?   ?  0.000000 10.51788 
1 1 1   -9   -2   17 o  275.904   8.1371 62840.01  3638.19 61032.10  5140.21 64654.92  5150.15  269.194   11.783  277.354   11.459 -8.160492 16.43593 
1 1 1   -9   -2   18 o  309.181   19.841 85227.52  9888.44   0.0000   0.0000 85227.52  9888.44  ?   ?   309.181   19.841 0.000000 19.84071 
1 1 1   -9   -2   19 o   54.651   5.0979  2455.36  446.274  2642.53  651.814  2290.21  612.291   56.306   7.3164   52.331   7.4286 3.975040 10.42658 
1 1 1   -9   -2   20 o   20.171   7.3053  279.135  307.319  186.084  428.852  377.361  440.615   20.914   8.3620   23.731   8.7239 -2.817636 12.08426 
1 1 1   -9   -2   21 o  190.446   9.6039 30398.20  2954.42 25899.62  4302.88 34410.63  4063.74  171.081   15.695  200.314   12.583 -29.23285 20.11626 
1 1 1   -9   -2   22 o  206.921   7.8558 35636.62  2634.20 35437.89  3269.24 36004.47  4447.77  204.797   9.8507  202.305   13.647 2.491364 16.83052 
1 1 1   -9   -2   23 f   65.185   7.8863  3589.55  816.117  3747.72  938.984  3101.01  1650.22   66.239   8.9791   57.311   16.728 8.927319 18.98583 
1 1 1   -9   -2   24 o   26.078   8.3706  557.180  400.957  461.450  604.364  632.441  535.871   26.825   10.146   28.353   9.6982 -1.528311 14.03534 
1 1 1   -9   -1    1 o  189.055   7.3518 29054.33  2252.36 24666.81  3914.92 31225.16  2753.76  172.895   14.096  195.865   8.6759 -22.97067 16.55157 
1 1 1   -9   -1    2 o  104.799   8.9283  9006.06  1501.84   0.0000   0.0000  9006.06  1501.84  ?   ?   104.799   8.9283 0.000000 8.928313 
1 1 1   -9   -1    3 o  179.742   11.750 26510.86  3403.74   0.0000   0.0000 26510.86  3403.74  ?   ?   179.742   11.750 0.000000 11.75027 
1 1 1   -9   -1    4 o  330.349   19.393 90837.06 10336.53   0.0000   0.0000 90837.06 10336.53  ?   ?   330.349   19.393 0.000000 19.39343 
1 1 1   -9   -1    5 o  265.860   11.302 57759.41  4869.47 57759.41  4869.47   0.0000   0.0000  265.860   11.302  ?   ?  0.000000 11.30245 
1 1 1   -9   -1    6 o  317.144   13.203 82502.97  6785.58 82502.97  6785.58   0.0000   0.0000  317.144   13.203  ?   ?  0.000000 13.20304 
1 1 1   -9   -1    7 o  336.079   9.0291 92092.52  4917.49 83974.08  6922.43 100362.60  6986.78  319.741   13.360  349.906   12.322 -30.16516 18.17449 
1 1 1   -9   -1    8 o   92.698   6.4097  7020.39  956.944  4385.86  1396.29  9353.89  1314.09   72.112   12.395  106.905   7.6355 -34.79286 14.55825 
1 1 1   -9   -1    9 o   52.293   9.3413  2301.23  762.556  2301.23  762.556   0.0000   0.0000   52.293   9.3413  ?   ?  0.000000 9.341266 
1 1 1   -9   -1   10 o  162.858   6.3396 21593.11  1673.12 21369.85  2057.65 22028.74  2874.30  161.809   7.8472  163.381   10.919 -1.571777 13.44630 
1 1 1   -9   -1   11 o  115.111   6.5352 10834.44  1214.04 12151.66  1693.43  9441.52  1741.41  121.532   8.6550  106.711   10.194 14.82114 13.37271 
1 1 1   -9   -1   12 o  222.457   9.5546 40702.64  3444.40 38581.26  4835.15 42888.34  4907.90  214.354   13.996  226.349   13.440 -11.99525 19.40467 
1 1 1   -9   -1   13 o  134.800   4.8976 14791.33  1069.87 14908.98  1518.13 14675.25  1507.97  134.843   6.9713  133.777   6.9801 1.065994 9.865159 
1 1 1   -9   -1   14 o   57.847   5.1044  2747.27  473.592  2337.42  894.983  2906.67  558.139   52.125   10.944   59.393   5.8761 -7.267956 12.42159 
1 1 1   -9   -1   15 o  117.247   6.9138 11296.71  1307.83  7807.92  1882.25 14553.20  1818.50   95.798   12.417  132.681   8.5024 -36.88232 15.04864 
1 1 1   -9   -1   16 o   35.820   7.9715  1097.16  450.800   0.0000   0.0000  1097.16  450.800  ?   ?    35.820   7.9715 0.000000 7.971510 
1 1 1   -9   -1   17 o   18.868   6.1567  281.048  216.358  289.598  335.714  274.975  282.958   20.820   7.6208   19.716   7.0254 1.104612 10.36500 
1 1 1   -9   -1   18 o  208.600   14.115 37164.50  4743.44   0.0000   0.0000 37164.50  4743.44  ?   ?   208.600   14.115 0.000000 14.11516 
1 1 1   -9   -1   19 f   79.457   5.0689  5167.43  649.278  6509.24  879.540  3560.57  962.493   89.024   6.1341   64.975   9.4154 24.04912 11.23727 
1 1 1   -9   -1   20 f  104.691   5.4148  8989.44  915.502 10185.61  1190.27  7256.72  1432.57  111.128   6.6398   92.767   9.6716 18.36069 11.73144 
1 1 1   -9   -1   21 o   94.340   13.501  7803.07  2005.16  7803.07  2005.16   0.0000   0.0000   94.340   13.501  ?   ?  0.000000 13.50076 
1 1 1   -9   -1   22 o  123.695   7.4638 12763.49  1489.12 14737.44  2447.49 11603.27  1876.39  130.312   11.715  116.580   10.030 13.73203 15.42204 
1 1 1   -9   -1   23 o   55.591   7.9049  2624.15  692.073  2479.86  830.091  2953.09  1253.37   53.328   9.9720   56.852   13.754 -3.523556 16.98853 
1 1 1   -9    0    1 o  398.214   13.071 129794.30  8434.99 127404.20 10336.93 134557.30 14592.30  393.465   16.212  400.906   22.552 -7.441772 27.77464 
1 1 1   -9    0    2 o  228.798   7.1416 42546.65  2647.92 50658.96  3740.89 34401.02  3748.56  249.400   9.2560  204.952   11.330 44.44772 14.63051 
1 1 1   -9    0    3 o   95.809   5.8661  7481.28  906.387  7306.36  1254.79  7672.13  1310.69   94.401   8.2861   96.731   8.4461 -2.329460 11.83201 
1 1 1   -9    0    4 o  167.915   11.215 23129.36  3034.19   0.0000   0.0000 23129.36  3034.19  ?   ?   167.915   11.215 0.000000 11.21506 
1 1 1   -9    0    5 o  153.984   10.639 19447.71  2638.41   0.0000   0.0000 19447.71  2638.41  ?   ?   153.984   10.639 0.000000 10.63856 
1 1 1   -9    0    6 o   81.474   6.2299  5424.71  816.300  5424.71  816.300   0.0000   0.0000   81.474   6.2299  ?   ?  0.000000 6.229875 
1 1 1   -9    0    7 o   24.715   6.7959  512.016  280.656  512.016  280.656   0.0000   0.0000   24.715   6.7959  ?   ?  0.000000 6.795893 
1 1 1   -9    0    8 o  250.378   10.465 51285.73  4246.16 53234.47  6033.44 49373.33  5976.91  253.492   14.751  243.933   15.195 9.559265 21.17773 
1 1 1   -9    0    9 o  147.385   7.4882 17747.92  1782.61 13898.26  2538.68 21492.13  2503.67  129.416   12.251  161.820   9.5903 -32.40404 15.55815 
1 1 1   -9    0   10 o  100.750   4.2112  8242.44  687.548  8179.46  974.603  8304.85  970.093  100.071   6.0381  100.848   5.9625 -0.7767792 8.485868 
1 1 1   -9    0   11 o   88.481   6.0911  6406.88  868.057  8412.00  1203.98  4236.15  1252.71  101.232   7.3902   70.832   11.293 30.40018 13.49592 
1 1 1   -9    0   12 o  118.741   6.7385 11548.91  1291.30 14203.02  1805.37  8768.80  1847.72  131.317   8.5300  102.331   11.333 28.98655 14.18401 
1 1 1   -9    0   13 f  219.852   6.7210 39515.60  2394.52 39639.26  3389.56 39392.41  3383.18  219.208   9.5418  218.520   9.5539 0.6885223 13.50267 
1 1 1   -9    0   14 o  106.338   4.8458  9209.19  835.050 10863.45  1526.14  8502.28  997.641  114.653   8.2694  101.851   6.0720 12.80249 10.25929 
1 1 1   -9    0   16 f   99.477   6.4750  8142.26  1038.12  7475.71  1553.81  8679.68  1395.20   94.181   10.352  102.172   8.5038 -7.991074 13.39660 
1 1 1   -9    0   17 o  169.212   5.5563 23413.07  1523.62 23816.88  2146.61 23003.09  2162.93  169.918   7.7957  166.913   7.9964 3.005386 11.16765 
1 1 1   -9    0   18 o  180.292   12.146 27424.83  3528.01 27424.83  3528.01   0.0000   0.0000  180.292   12.146  ?   ?  0.000000 12.14600 
1 1 1   -9    0   19 f  101.541   6.5291  8478.08  1068.66  9869.40  1692.35  7555.36  1378.20  108.674   9.7120   95.181   9.0439 13.49255 13.27085 
1 1 1   -9    0   20 o   73.124   6.6639  4434.64  780.997  8301.93  1556.94  3134.34  902.797   99.122   9.8220   60.583   9.5088 38.53934 13.67077 
1 1 1   -9    0   21 o   71.054   13.226  4470.86  1466.89  4470.86  1466.89   0.0000   0.0000   71.054   13.226  ?   ?  0.000000 13.22627 
1 1 1   -9    0   22 o   50.406   5.4500  2112.94  438.091  2228.99  650.457  2016.59  592.675   51.029   8.1394   48.593   7.7895 2.435570 11.26616 
1 1 1   -9    0   23 o   20.580   8.4254  140.294  447.315  110.136  498.964  263.760  1009.58   21.184   8.8074   29.882   12.484 -8.697752 15.27848 
1 1 1   -9    1    1 o  231.287   10.060 43606.74  3770.57 51219.30  5323.34 35942.16  5341.50  249.784   13.198  208.454   15.933 41.32988 20.68935 
1 1 1   -9    1    2 f  203.699   6.3781 33703.60  2105.41 34607.38  2963.31 32782.29  2991.90  206.174   8.8693  200.627   9.2024 5.546722 12.78077 
1 1 1   -9    1    3 o  458.122   13.172 171898.80  9779.21 193162.50 13824.58 150602.30 13835.20  483.576   17.641  425.808   20.050 57.76816 26.70620 
1 1 1   -9    1    4 o  362.698   14.708 108088.20  8644.55 110474.20 12210.54 105690.60 12240.00  363.622   20.808  355.353   21.354 8.268341 29.81593 
1 1 1   -9    1    5 o  104.882   8.9182  9025.23  1501.38   0.0000   0.0000  9025.23  1501.38  ?   ?   104.882   8.9182 0.000000 8.918153 
1 1 1   -9    1    6 o  443.164   17.960 162885.30 12897.83   0.0000   0.0000 162885.30 12897.83  ?   ?   443.164   17.960 0.000000 17.95956 
1 1 1   -9    1    7 o  417.365   13.674 143266.20  9248.59 145752.59 16007.38 142020.30 11331.30  414.074   23.958  413.935   16.892 0.1384583 29.31426 
1 1 1   -9    1    8 f  157.227   10.624 20328.18  2691.04 20328.18  2691.04   0.0000   0.0000  157.227   10.624  ?   ?  0.000000 10.62414 
1 1 1   -9    1   10 o   54.221   4.0490  2400.36  353.206  2436.45  507.309  2366.41  492.056   54.408   5.8455   53.625   5.7521 0.7830238 8.201004 
1 1 1   -9    1   11 o  131.792   6.5212 14164.03  1392.74 14164.03  1392.74   0.0000   0.0000  131.792   6.5212  ?   ?  0.000000 6.521203 
1 1 1   -9    1   12 o   67.042   5.8370  3691.44  627.827  4629.06  856.437  2602.27  923.064   74.910   7.1415   55.212   10.703 19.69874 12.86698 
1 1 1   -9    1   13 o  178.338   5.8588 25954.07  1693.20 25644.89  2398.31 26261.31  2390.79  176.619   8.3794  178.768   8.2527 -2.148666 11.76099 
1 1 1   -9    1   14 o   35.682   4.4829  1052.42  253.498  966.857  363.888  1133.10  353.345   33.765   6.8837   36.755   6.1495 -2.990086 9.230520 
1 1 1   -9    1   15 o  144.868   10.891 17590.14  2538.03 17590.14  2538.03   0.0000   0.0000  144.868   10.891  ?   ?  0.000000 10.89076 
1 1 1   -9    1   16 o  103.817   5.1331  8799.03  863.584  8814.13  1076.69  8771.79  1445.98  103.488   6.4523  102.567   8.7843 0.9209518 10.89938 
1 1 1   -9    1   17 o   35.511   7.3275  1075.15  407.689  1034.74  442.137  1304.61  1053.52   34.728   8.0186   40.103   13.599 -5.375542 15.78683 
1 1 1   -9    1   19 o   27.055   8.9709  578.773  458.672 -611.5718  1239.74  767.547  493.704   27.943   12.669   30.321   9.2247 -2.377970 15.67183 
1 1 1   -9    1   20 o  181.722   6.1738 27145.17  1818.10 27857.96  2593.76 26456.65  2549.19  182.776   8.7570  178.075   8.8337 4.700699 12.43864 
1 1 1   -9    1   21 o  100.767   11.666  8769.27  1869.81  8769.27  1869.81   0.0000   0.0000  100.767   11.666  ?   ?  0.000000 11.66626 
1 1 1   -9    1   22 o   31.009   8.6093  835.774  447.978   0.0000   0.0000  835.774  447.978  ?   ?    31.009   8.6093 0.000000 8.609308 
1 1 1   -9    1   23 o   69.737   7.8074  4098.44  867.180  3924.17  1043.00  4488.64  1560.72   67.479   9.8266   70.190   14.209 -2.711258 17.27571 
1 1 1   -9    2    1 o  361.905   14.244 107444.30  8353.66 99476.08 11771.80 115527.30 11856.37  345.090   21.152  372.706   19.700 -27.61639 28.90536 
1 1 1   -9    2    2 o  152.584   8.0130 18991.71  1974.40 20756.97  2683.94 16909.75  2914.77  159.174   10.463  143.198   12.692 15.97609 16.44908 
1 1 1   -9    2    3 o  345.278   11.781 97461.52  6591.95 115036.30 11391.15 88612.74  8082.85  372.060   18.956  328.267   15.194 43.79276 24.29375 
1 1 1   -9    2    4 o  229.018   14.111 43223.75  5211.67 43223.75  5211.67   0.0000   0.0000  229.018   14.111  ?   ?  0.000000 14.11145 
1 1 1   -9    2    5 o   78.253   8.2690  5040.64  1032.71   0.0000   0.0000  5040.64  1032.71  ?   ?    78.253   8.2690 0.000000 8.268995 
1 1 1   -9    2    6 o  236.859   7.0423 45631.16  2703.10 46660.57  3825.23 44604.40  3820.30  239.077   9.8733  233.712   10.087 5.365051 14.11486 
1 1 1   -9    2    7 f  163.325   6.8737 21701.67  1819.27   0.0000   0.0000 21701.67  1819.27  ?   ?   163.325   6.8737 0.000000 6.873669 
1 1 1   -9    2    8 o  150.957   7.3601 18564.16  1800.51   0.0000   0.0000 18564.16  1800.51  ?   ?   150.957   7.3601 0.000000 7.360144 
1 1 1   -9    2   10 o  178.335   8.2083 26009.53  2372.18 26009.53  2372.18   0.0000   0.0000  178.335   8.2083  ?   ?  0.000000 8.208308 
1 1 1   -9    2   11 o  160.464   10.886 21360.13  2814.07 21360.13  2814.07   0.0000   0.0000  160.464   10.886  ?   ?  0.000000 10.88630 
1 1 1   -9    2   12 o  156.078   11.008 20293.20  2766.47   0.0000   0.0000 20293.20  2766.47  ?   ?   156.078   11.008 0.000000 11.00835 
1 1 1   -9    2   13 o  216.398   7.7906 38449.67  2732.01 38797.52  3341.40 37748.14  4745.15  216.674   9.5162  210.965   13.959 5.708374 16.89386 
1 1 1   -9    2   14 o  191.319   8.7126 30187.15  2701.24 30583.43  3869.29 29810.39  3772.81  190.383   12.613  188.047   12.451 2.336151 17.72325 
1 1 1   -9    2   15 o   53.745   5.8586  2388.89  501.994  2555.91  825.445  2290.86  632.375   54.741   9.6581   52.232   7.7022 2.509418 12.35324 
1 1 1   -9    2   16 o  109.679   9.7062 10099.68  1707.35   0.0000   0.0000 10099.68  1707.35  ?   ?   109.679   9.7062 0.000000 9.706198 
1 1 1   -9    2   17 o   63.503   6.5162  3341.72  661.070  3678.36  856.428  2845.47  1039.82   66.264   8.1471   57.192   11.616 9.072159 14.18804 
1 1 1   -9    2   18 o   56.838   7.3551  2695.73  661.567  2922.24  838.091  2321.24  1077.62   58.796   9.0892   51.464   12.936 7.332439 15.80989 
1 1 1   -9    2   19 o   81.757   4.7997  5473.50  633.125  5233.45  923.264  5686.58  869.868   79.400   7.2556   82.977   6.5216 -3.576714 9.755817 
1 1 1   -9    2   20 o  181.161   12.545 28365.20  3660.26   0.0000   0.0000 28365.20  3660.26  ?   ?   181.161   12.545 0.000000 12.54508 
1 1 1   -9    2   21 o   96.908   9.4146  7975.49  1459.82   0.0000   0.0000  7975.49  1459.82  ?   ?    96.908   9.4146 0.000000 9.414578 
1 1 1   -9    2   22 o   36.307   9.8572  1165.02  594.873  1178.39  688.011  1125.40  1184.03   36.542   10.839   38.159   14.249 -1.617584 17.90293 
1 1 1   -9    2   23 o  140.263   10.847 16928.74  2446.39 16928.74  2446.39   0.0000   0.0000  140.263   10.847  ?   ?  0.000000 10.84712 
1 1 1   -9    3    1 o  517.952   20.722 223336.59 17393.45 223745.41 24571.95 222926.09 24624.22  510.448   29.835  509.388   29.962 1.060883 42.28317 
1 1 1   -9    3    2 o  553.074   32.639 265854.59 29123.42 265854.59 29123.42   0.0000   0.0000  553.074   32.639  ?   ?  0.000000 32.63862 
1 1 1   -9    3    3 o  161.552   6.1815 21201.80  1618.30 19005.14  2800.44 22303.13  1982.90  152.058   11.449  165.602   7.3889 -13.54468 13.62609 
1 1 1   -9    3    4 o  177.084   5.7031 25467.57  1636.60 25932.24  2317.86 25005.60  2311.15  178.491   8.0134  175.261   8.1374 3.230453 11.42070 
1 1 1   -9    3    5 o  416.815   24.375 147555.09 16392.64 147555.09 16392.64   0.0000   0.0000  416.815   24.375  ?   ?  0.000000 24.37505 
1 1 1   -9    3    6 o  160.924   5.0570 21027.85  1318.77 21183.72  1866.90 20872.62  1863.15  161.349   7.1400  160.156   7.1787 1.192841 10.12491 
1 1 1   -9    3    7 o  245.803   7.2533 49201.21  2889.22 49801.74  4089.48 48602.73  4082.48  246.691   10.230  243.677   10.338 3.013458 14.54398 
1 1 1   -9    3    8 o  221.826   13.770 40857.01  4925.34   0.0000   0.0000 40857.01  4925.34  ?   ?   221.826   13.770 0.000000 13.76952 
1 1 1   -9    3    9 o  112.503   8.8649 10422.27  1603.10   0.0000   0.0000 10422.27  1603.10  ?   ?   112.503   8.8649 0.000000 8.864890 
1 1 1   -9    3   10 o   78.659   8.4177  5123.21  1056.34   0.0000   0.0000  5123.21  1056.34  ?   ?    78.659   8.4177 0.000000 8.417726 
1 1 1   -9    3   11 o   15.141   6.1961   64.269  241.779   64.269  241.779   0.0000   0.0000   15.141   6.1961  ?   ?  0.000000 6.196088 
1 1 1   -9    3   13 o  193.331   9.0569 30860.75  2837.51 27490.56  4052.18 34103.20  3974.65  179.672   14.028  201.358   12.239 -21.68599 18.61674 
1 1 1   -9    3   14 o   45.678   4.4909  1715.19  328.128  1705.68  467.784  1724.41  460.392   45.182   6.5823   45.465   6.4280 -0.2830391 9.200290 
1 1 1   -9    3   15 o   96.794   9.7111  7867.84  1502.71  7867.84  1502.71   0.0000   0.0000   96.794   9.7111  ?   ?  0.000000 9.711065 
1 1 1   -9    3   16 o  127.018   6.9777 13314.56  1430.75 14361.73  1986.73 12186.40  2062.14  130.971   9.4237  120.023   10.715 10.94830 14.26933 
1 1 1   -9    3   17 o  161.945   7.9750 21624.73  2092.93 22420.39  2908.56 20770.36  3013.96  163.264   11.059  156.627   11.965 6.637253 16.29277 
1 1 1   -9    3   18 o  121.423   5.9159 12057.93  1164.07 11779.98  1402.56 12673.26  2086.85  119.520   7.2760  122.822   10.588 -3.301727 12.84724 
1 1 1   -9    3   19 o   71.323   4.9781  4179.04  571.763  4338.50  830.247  4035.19  788.553   72.151   7.1968   69.588   7.0918 2.563690 10.10383 
1 1 1   -9    3   20 o   89.342   8.8864  6732.34  1269.51   0.0000   0.0000  6732.34  1269.51  ?   ?    89.342   8.8864 0.000000 8.886415 
1 1 1   -9    3   21 o   40.407   7.0895  1394.67  447.294  1232.04  622.091  1568.74  643.597   37.357   10.054   42.202   9.6241 -4.845379 13.91808 
1 1 1   -9    4    1 o  195.428   7.9044 31077.23  2503.29 24165.23  3510.45 38228.48  3570.69  171.296   12.737  216.449   10.180 -45.15273 16.30545 
1 1 1   -9    4    2 o  164.017   7.5500 21884.30  2006.76 22881.44  2876.74 20939.14  2800.75  167.048   10.683  159.734   10.885 7.314285 15.25120 
1 1 1   -9    4    3 o  122.341   5.2570 12151.84  1042.23 10308.56  1275.72 15851.38  1807.32  112.372   7.0411  139.311   8.0397 -26.93895 10.68708 
1 1 1   -9    4    4 o  132.562   4.2960 14258.85  922.872 13525.13  1295.57 15014.65  1314.92  129.007   6.1972  135.940   5.9689 -6.932816 8.604237 
1 1 1   -9    4    5 o  288.588   17.154 69374.48  7986.19 69374.48  7986.19   0.0000   0.0000  288.588   17.154  ?   ?  0.000000 17.15397 
1 1 1   -9    4    6 o  130.735   5.2483 13884.76  1111.90 14471.25  1369.37 12749.79  1904.96  133.388   6.3350  124.555   9.5097 8.833252 11.42655 
1 1 1   -9    4    7 o   47.839   3.5835  1867.30  275.791  1960.01  396.447  1780.35  383.910   48.853   5.0821   46.522   5.1803 2.331036 7.257003 
1 1 1   -9    4    8 o  203.938   8.8943 34036.44  2939.47 35566.17  4186.02 32548.34  4128.65  207.108   12.531  197.944   12.942 9.164124 18.01480 
1 1 1   -9    4   10 o  147.431   10.337 18020.37  2454.10   0.0000   0.0000 18020.37  2454.10  ?   ?   147.431   10.337 0.000000 10.33719 
1 1 1   -9    4   11 f  132.878   10.019 14674.04  2141.58   0.0000   0.0000 14674.04  2141.58  ?   ?   132.878   10.019 0.000000 10.01913 
1 1 1   -9    4   12 o  116.944   9.7640 11395.41  1833.46 11395.41  1833.46   0.0000   0.0000  116.944   9.7640  ?   ?  0.000000 9.764050 
1 1 1   -9    4   13 o  100.837   6.3995  8353.48  1040.31  8353.48  1040.31   0.0000   0.0000  100.837   6.3995  ?   ?  0.000000 6.399514 
1 1 1   -9    4   14 o  178.150   8.4619 26217.82  2442.92 25177.36  3508.23 27197.24  3403.76  172.145   12.665  179.510   11.766 -7.365479 17.28676 
1 1 1   -9    4   15 o  130.344   10.602 14339.09  2220.09 14339.09  2220.09   0.0000   0.0000  130.344   10.602  ?   ?  0.000000 10.60234 
1 1 1   -9    4   16 o   90.422   4.4126  6665.61  646.578  6668.31  915.296  6662.93  913.506   89.938   6.3202   89.904   6.3101 0.3399658E-01 8.930937 
1 1 1   -9    4   17 o   34.402   9.4229  1013.11  540.792  1214.55  650.491  562.301  973.109   37.586   10.351   32.388   12.708 5.198605 16.38997 
1 1 1   -9    4   18 o  113.324   5.9734 10549.31  1093.11 10118.09  1392.97 11240.47  1763.53  110.437   7.8343  115.822   9.4789 -5.384766 12.29739 
1 1 1   -9    4   19 o  119.126   5.0775 11622.81  980.201 11670.12  1410.94 11578.68  1362.74  118.450   7.3873  118.077   7.1556 0.3729172 10.28470 
1 1 1   -9    4   20 o  101.402   7.2881  8569.35  1189.63  9468.46  2038.16  8104.76  1465.09  104.056   12.327   97.724   9.3661 6.331665 15.48123 
1 1 1   -9    4   21 o   80.529   6.0745  5400.36  786.881  5327.29  941.214  5570.01  1434.12   79.470   7.3934   79.167   11.516 0.3022614 13.68509 
1 1 1   -9    4   22 o  102.927   7.1905  8851.34  1191.81  9052.29  1545.67  8556.70  1871.69  103.036   9.3591   98.647   11.952 4.389175 15.18059 
1 1 1   -9    5    1 o   58.782   4.0829  2816.66  386.515  3485.69  495.419  1776.04  617.872   65.367   4.7085   45.956   8.6131 19.41093 9.816087 
1 1 1   -9    5    2 o  357.540   14.660 105294.80  8494.30 99116.48 12026.15 111445.70 11999.40  342.943   21.752  364.558   20.393 -21.61539 29.81666 
1 1 1   -9    5    3 o   62.984   4.6279  3237.17  469.050  2677.03  590.381  4195.89  772.376   57.015   6.5063   71.515   6.7443 -14.50004 9.371078 
1 1 1   -9    5    4 o   78.579   3.8692  5009.66  492.702  5083.31  700.365  4937.51  693.262   78.910   5.5116   77.762   5.5376 1.147758 7.812949 
1 1 1   -9    5    5 o  319.700   13.275 84245.30  6877.48 89959.54  9713.03 78499.90  9739.47  327.362   18.384  304.875   19.821 22.48679 27.03377 
1 1 1   -9    5    6 o  112.371   5.1918 10261.97  945.418 10979.21  1613.18  9886.75  1166.80  115.605   8.6741  110.004   6.5754 5.601181 10.88469 
1 1 1   -9    5    7 o  185.804   12.114 28607.89  3627.56   0.0000   0.0000 28607.89  3627.56  ?   ?   185.804   12.114 0.000000 12.11392 
1 1 1   -9    5    8 o  144.251   10.450 17214.31  2426.35 17214.31  2426.35   0.0000   0.0000  144.251   10.450  ?   ?  0.000000 10.45040 
1 1 1   -9    5    9 o  205.196   9.1475 34602.48  3041.77 34094.19  4333.71 35096.02  4270.42  201.698   13.334  204.853   12.930 -3.155258 18.57378 
1 1 1   -9    5   10 o   90.583   4.1504  6671.10  609.242  6699.36  867.889  6643.65  855.442   90.420   5.9564   90.052   5.8944 0.3677597 8.379905 
1 1 1   -9    5   11 o   59.967   8.5033  3016.94  803.190   0.0000   0.0000  3016.94  803.190  ?   ?    59.967   8.5033 0.000000 8.503269 
1 1 1   -9    5   12 f   71.661   5.7570  4220.74  662.904   0.0000   0.0000  4220.74  662.904  ?   ?    71.661   5.7570 0.000000 5.756979 
1 1 1   -9    5   13 o  184.686   8.4544 28158.72  2530.32 27889.42  3546.98 28437.79  3610.71  181.683   12.117  183.404   12.219 -1.721558 17.20782 
1 1 1   -9    5   14 o   66.858   9.4536  3787.29  995.686  3787.29  995.686   0.0000   0.0000   66.858   9.4536  ?   ?  0.000000 9.453609 
1 1 1   -9    5   15 o   81.271   5.9972  5444.41  784.258  5444.41  784.258   0.0000   0.0000   81.271   5.9972  ?   ?  0.000000 5.997166 
1 1 1   -9    5   16 o   58.578   6.9671  2857.03  648.395  2810.14  823.926  2933.30  1050.87   57.547   9.1407   58.130   11.562 -0.5834885 14.73918 
1 1 1   -9    5   17 o  151.177   5.9800 18704.82  1465.02 21271.58  2502.22 17366.01  1807.14  159.643   9.7183  144.991   7.7190 14.65279 12.41085 
1 1 1   -9    5   18 o   55.317   5.4200  2530.63  479.622  2604.34  703.720  2466.69  655.428   55.468   8.0652   54.056   7.6997 1.411480 11.15045 
1 1 1   -9    5   19 o   86.636   7.4563  6267.92  1036.63  5493.26  1790.17  6658.73  1271.51   77.837   14.732   88.743   8.9644 -10.90607 17.24485 
1 1 1   -9    5   20 o  162.370   8.4996 22253.53  2228.68 23001.69  3381.38 21678.88  2963.46  160.777   13.092  157.482   11.696 3.295563 17.55521 
1 1 1   -9    5   21 o   64.413   7.1438  3501.32  733.136  3671.90  912.667  3191.03  1230.94   65.315   8.8507   58.813   13.235 6.501366 15.92177 
1 1 1   -9    5   22 o   59.935   5.7447  2988.22  551.122  2906.79  798.013  3062.47  762.040   58.141   8.7402   59.959   8.0456 -1.818203 11.87951 
1 1 1   -9    6    1 o  343.248   11.209 96487.19  6235.10 98872.52  7641.36 91735.02 10785.52  346.597   13.605  330.194   20.254 16.40289 24.39937 
1 1 1   -9    6    2 o  280.418   11.197 64430.10  5088.29 71287.40  7221.99 57670.91  7170.14  293.203   15.252  262.935   16.917 30.26797 22.77791 
1 1 1   -9    6    3 o  279.085   9.5083 63660.11  4300.26 57200.67  7459.73 66874.97  5262.68  261.223   17.727  285.514   11.374 -24.29086 21.06223 
1 1 1   -9    6    4 o  329.353   13.318 89538.41  7108.15 95095.84 10071.84 84023.62 10033.15  336.064   18.566  315.055   19.751 21.00885 27.10743 
1 1 1   -9    6    5 o  296.457   17.812 74107.66  8517.52   0.0000   0.0000 74107.66  8517.52  ?   ?   296.457   17.812 0.000000 17.81207 
1 1 1   -9    6    6 o  249.308   7.2709 50713.01  2937.53 49090.97  4154.32 52335.01  4154.26  244.374   10.490  252.433   10.155 -8.058868 14.60054 
1 1 1   -9    6    7 f  226.271   6.9402 41784.14  2544.80 38965.18  3595.96 44612.32  3601.84  217.602   10.198  233.062   9.5367 -15.45963 13.96200 
1 1 1   -9    6    8 o  129.032   6.8527 13637.09  1427.77 12703.74  2036.94 14538.57  2001.86  123.694   10.254  132.633   9.3742 -8.938469 13.89342 
1 1 1   -9    6    9 o   86.852   4.0137  6131.62  564.908  6095.94  802.379  6166.69  795.466   86.263   5.7732   86.778   5.6881 -0.5155106 8.104540 
1 1 1   -9    6   10 o  214.291   9.4396 37955.32  3278.03 38124.16  4613.08 37783.11  4658.92  212.232   13.483  211.139   13.690 1.093216 19.21482 
1 1 1   -9    6   11 o  146.239   7.1679 17545.24  1698.69 16932.55  2371.48 18190.86  2434.37  142.366   10.350  147.632   10.239 -5.266815 14.55853 
1 1 1   -9    6   12 o  213.818   9.5581 37926.59  3311.88 37598.25  4729.53 38242.50  4639.17  209.724   13.996  211.837   13.586 -2.112946 19.50558 
1 1 1   -9    6   13 o  127.417   6.8973 13379.45  1418.87   0.0000   0.0000 13379.45  1418.87  ?   ?   127.417   6.8973 0.000000 6.897306 
1 1 1   -9    6   14 o   37.974   8.1109  1237.98  483.957   0.0000   0.0000  1237.98  483.957  ?   ?    37.974   8.1109 0.000000 8.110853 
1 1 1   -9    6   15 f   63.996   6.3798  3392.51  652.807  3392.51  652.807   0.0000   0.0000   63.996   6.3798  ?   ?  0.000000 6.379771 
1 1 1   -9    6   16 o  132.571   10.079 14722.06  2149.01 14722.06  2149.01   0.0000   0.0000  132.571   10.079  ?   ?  0.000000 10.07853 
1 1 1   -9    6   17 o  132.555   5.9027 14409.50  1267.95 14613.55  1576.88 14036.21  2132.77  132.862   7.3525  128.898   10.296 3.964401 12.65203 
1 1 1   -9    6   18 o   78.869   4.9368  5113.78  627.791  5082.75  911.222  5141.81  866.152   77.970   7.2966   78.561   6.8726 -0.5908890 10.02359 
1 1 1   -9    6   19 o   49.767   8.8456  2137.89  687.242  3357.18  1515.25  1822.11  771.115   59.875   15.497   45.341   10.672 14.53405 18.81600 
1 1 1   -9    6   20 o  117.815   5.0883 11434.36  971.468 11591.39  1422.05 11296.94  1330.27  117.272   7.5225  116.006   7.1106 1.266350 10.35123 
1 1 1   -9    6   21 o   60.709   7.8584  3132.24  754.964  3283.57  910.416  2799.08  1350.86   61.583   9.4223   54.588   14.868 6.995525 17.60238 
1 1 1   -9    7    1 o  325.455   10.696 86841.52  5641.27 88806.98  9790.62 85864.70  6902.21  324.760   18.682  322.631   13.202 2.128784 22.87581 
1 1 1   -9    7    2 o  226.207   14.064 42511.59  5130.10 42511.59  5130.10   0.0000   0.0000  226.207   14.064  ?   ?  0.000000 14.06434 
1 1 1   -9    7    3 o  166.928   6.5513 22692.29  1772.20 24184.43  2170.71 19709.79  3068.93  172.151   7.7810  154.105   12.394 18.04585 14.63380 
1 1 1   -9    7    4 o   74.084   5.4734  4488.31  652.461  4167.39  892.279  4857.09  956.505   71.007   7.8876   76.738   7.8001 -5.731277 11.09305 
1 1 1   -9    7    5 o   33.539   5.3436  937.635  280.683  953.503  434.868  926.304  367.479   33.487   8.1016   33.073   7.0708 0.4139404 10.75325 
1 1 1   -9    7    6 o  117.121   5.3062 11164.25  1007.10 11334.23  1807.04 11087.67  1212.94  117.040   9.6123  116.419   6.4545 0.6215286 11.57833 
1 1 1   -9    7    7 o  224.018   7.9308 41124.13  2879.07 42243.15  5032.03 40579.54  3510.43  224.052   13.928  221.888   9.7627 2.164139 17.00890 
1 1 1   -9    7    8 f  200.691   9.1744 33197.45  2983.75 27977.17  4235.30 38341.35  4204.20  181.432   14.527  213.992   12.174 -32.55902 18.95342 
1 1 1   -9    7    9 o   58.467   4.0287  2793.15  379.378  2476.82  518.735  3156.92  556.271   54.753   5.9416   61.949   5.6017 -7.195858 8.165894 
1 1 1   -9    7   10 o  114.628   6.4007 10786.34  1184.23 10974.44  1649.27 10586.15  1701.46  114.932   8.9251  112.717   9.4006 2.215134 12.96261 
1 1 1   -9    7   11 o  181.024   6.8358 26877.80  2005.30 26975.74  2464.57 26685.94  3449.37  180.790   8.4122  177.762   12.045 3.027740 14.69191 
1 1 1   -9    7   12 o   50.116   5.4523  2076.73  435.659  2060.19  616.117  2093.28  616.113   49.367   7.9732   49.787   7.9002 -0.4206543 11.22429 
1 1 1   -9    7   13 o   71.817   5.9584  4257.80  687.189  4134.41  1057.79  4347.90  903.916   69.748   9.6142   72.095   7.8645 -2.347137 12.42104 
1 1 1   -9    7   14 o  126.862   9.7098 13516.41  1981.01   0.0000   0.0000 13516.41  1981.01  ?   ?   126.862   9.7098 0.000000 9.709817 
1 1 1   -9    7   15 o  117.324   10.264 11567.32  1931.91   0.0000   0.0000 11567.32  1931.91  ?   ?   117.324   10.264 0.000000 10.26450 
1 1 1   -9    7   16 o  105.875   6.7080  9250.67  1144.96  8633.09  1526.48 10045.03  1731.22  101.380   9.3983  109.217   9.8888 -7.836472 13.64241 
1 1 1   -9    7   17 o   22.629   8.7434  290.868  455.182  290.868  455.182   0.0000   0.0000   22.629   8.7434  ?   ?  0.000000 8.743380 
1 1 1   -9    7   18 o   34.628   14.967  120.437  1538.59  120.437  1538.59   0.0000   0.0000   34.628   14.967  ?   ?  0.000000 14.96677 
1 1 1   -9    7   19 o   92.561   5.6856  7107.45  848.703  6805.28  1101.45  7549.04  1331.51   89.726   7.6481   93.890   8.8558 -4.163719 11.70125 
1 1 1   -9    7   20 o   64.886   7.5294  3566.09  777.002  3727.35  970.199  3277.68  1297.51   65.599   9.3949   59.404   13.750 6.195099 16.65341 
1 1 1   -9    8    1 o  267.505   16.267 60129.84  7018.13 60129.84  7018.13   0.0000   0.0000  267.505   16.267  ?   ?  0.000000 16.26675 
1 1 1   -9    8    2 o  265.132   10.772 57846.65  4628.03 63059.36  6572.26 52719.46  6518.12  274.576   14.825  250.252   16.159 24.32404 21.92962 
1 1 1   -9    8    3 o  165.994   5.5024 22423.43  1480.14 22600.09  2095.69 22247.59  2090.78  166.286   7.7771  164.976   7.8205 1.309875 11.02916 
1 1 1   -9    8    4 o  129.084   6.7027 13632.04  1397.27 13438.75  1946.55 13837.49  2006.90  127.551   9.4851  129.399   9.6397 -1.848473 13.52373 
1 1 1   -9    8    5 o  101.425   4.6188  8366.07  759.159  8227.32  1076.53  8503.33  1070.72  100.162   6.6705  101.863   6.5206 -1.700226 9.328121 
1 1 1   -9    8    6 o   80.091   4.1350  5228.52  534.846  5428.02  767.584  5040.25  745.664   81.371   5.8603   78.387   5.9136 2.984161 8.325511 
1 1 1   -9    8    7 o  113.226   5.9857 10496.39  1094.38 13829.75  1658.83  7927.46  1456.26  129.534   7.9408   97.583   9.3223 31.95046 12.24587 
1 1 1   -9    8    8 o  165.974   6.0778 22515.45  1634.73 24646.54  2020.99 18482.32  2780.24  173.351   7.1942  148.252   11.667 25.09927 13.70655 
1 1 1   -9    8    9 o   65.436   5.2286  3515.03  549.821  3316.98  653.351  3995.69  1017.82   63.335   6.4560   68.885   9.3601 -5.550560 11.37067 
1 1 1   -9    8   10 o   48.976   6.3344  1995.95  490.960  1985.91  588.168  2019.02  891.580   48.547   7.7358   48.137   11.572 0.4105949 13.91981 
1 1 1   -9    8   11 o   68.719   4.1872  3860.79  464.066  3677.73  634.953  4070.71  679.932   66.760   5.9308   70.241   6.0318 -3.481255 8.459188 
1 1 1   -9    8   12 o   15.056   5.6718  136.108  188.413  169.059  258.726   98.901  274.924   17.285   6.6140   16.476   6.6571 0.8085213 9.384155 
1 1 1   -9    8   13 o  113.624   6.8397 10662.60  1253.54  8721.31  1822.97 12403.87  1726.50  101.033   11.329  121.851   8.8027 -20.81747 14.34716 
1 1 1   -9    8   14 o  145.993   5.9186 17446.20  1400.24 17679.67  2386.62 17323.65  1729.11  145.200   10.208  144.891   7.3887 0.3083191 12.60127 
1 1 1   -9    8   15 o  132.922   11.261 14985.11  2402.91   0.0000   0.0000 14985.11  2402.91  ?   ?   132.922   11.261 0.000000 11.26123 
1 1 1   -9    8   16 o   98.245   6.7487  8009.15  1067.93   0.0000   0.0000  8009.15  1067.93  ?   ?    98.245   6.7487 0.000000 6.748686 
1 1 1   -9    8   17 o   78.234   6.8749  5102.70  862.748   0.0000   0.0000  5102.70  862.748  ?   ?    78.234   6.8749 0.000000 6.874860 
1 1 1   -9    8   18 o  113.090   13.564 11585.32  2436.26 11585.32  2436.26   0.0000   0.0000  113.090   13.564  ?   ?  0.000000 13.56429 
1 1 1   -9    8   19 o   38.049   9.5336  1288.23  586.638  1288.23  586.638   0.0000   0.0000   38.049   9.5336  ?   ?  0.000000 9.533606 
1 1 1   -9    9    1 o   18.291   6.2413  250.383  221.934  433.323  485.909  202.161  249.476   25.292   9.1819   17.780   6.5600 7.511969 11.28457 
1 1 1   -9    9    2 o  141.889   4.8662 16377.19  1118.92 16724.34  1589.61 16036.27  1575.27  143.109   6.8544  140.121   6.9374 2.988037 9.752460 
1 1 1   -9    9    3 o  304.223   12.770 77179.29  6295.86 81959.52  8896.02 72382.54  8911.38  308.935   17.845  289.058   19.132 19.87643 26.16297 
1 1 1   -9    9    4 o  212.979   9.3405 37375.05  3223.78 37495.32  4542.60 37253.02  4575.80  211.127   13.346  210.354   13.495 0.7722778 18.97929 
1 1 1   -9    9    5 o  112.185   4.6248 10243.53  840.777  9850.78  1198.37 10624.29  1179.92  109.526   6.7852  113.837   6.4223 -4.311226 9.342654 
1 1 1   -9    9    6 f  152.336   6.1737 18967.45  1524.06 17801.51  2697.44 19514.17  1847.14  145.608   11.526  154.227   7.3907 -8.618317 13.69189 
1 1 1   -9    9    7 o  141.879   6.8551 16497.17  1576.11 19595.85  2322.03 13849.88  2146.26  153.610   9.3730  128.676   10.381 24.93356 13.98633 
1 1 1   -9    9    8 o  246.453   7.4312 49912.05  2967.90 50642.16  4209.00 49190.05  4185.59  246.515   10.536  242.892   10.634 3.622620 14.96949 
1 1 1   -9    9    9 o  173.579   8.0507 24854.89  2264.58 23747.83  3170.88 26007.39  3235.29  167.635   11.747  175.652   11.428 -8.016754 16.38854 
1 1 1   -9    9   10 o  219.257   6.6688 39497.85  2369.49 40682.75  3366.83 38335.03  3335.32  221.020   9.4001  214.424   9.5986 6.595917 13.43487 
1 1 1   -9    9   11 o   92.781   4.7437  7048.19  710.852  6071.45  838.015  9554.13  1342.29   85.803   6.0660  107.187   7.7807 -21.38413 9.865886 
1 1 1   -9    9   12 f  187.482   8.9474 29246.39  2718.38 24941.38  3875.55 33415.59  3813.93  169.281   14.260  198.081   11.937 -28.80086 18.59733 
1 1 1   -9    9   13 o  159.963   5.4345 20913.47  1408.75 18485.20  1982.54 23390.00  2002.15  149.350   8.2232  168.576   7.3290 -19.22591 11.01521 
1 1 1   -9    9   14 o   80.085   6.9008  5313.05  886.837  4779.61  1124.91  6189.03  1441.52   75.202   9.4386   85.270   10.665 -10.06801 14.24206 
1 1 1   -9    9   15 o   53.088   4.7942  2324.33  407.994  2412.40  593.748  2245.55  561.577   53.578   7.0064   51.697   6.8737 1.880711 9.815138 
1 1 1   -9    9   16 o  125.639   5.1978 12950.53  1058.29 12808.58  1539.40 13077.73  1457.27  123.813   7.7106  125.350   7.2042 -1.537430 10.55247 
1 1 1   -9    9   17 o  110.441   7.7451 10263.33  1377.39  9413.22  2284.93 10748.59  1726.32  101.425   14.299  111.937   9.6100 -10.51141 17.22785 
1 1 1   -9    9   18 o   85.169   9.3212  6286.95  1265.51   0.0000   0.0000  6286.95  1265.51  ?   ?    85.169   9.3212 0.000000 9.321217 
1 1 1   -9    9   19 o   81.192   13.773  6045.64  1747.45   0.0000   0.0000  6045.64  1747.45  ?   ?    81.192   13.773 0.000000 13.77345 
1 1 1   -9   10    1 o   63.769   5.8008  3343.25  592.897  2699.99  909.536  3818.57  781.842   56.305   10.350   67.937   7.2119 -11.63164 12.61442 
1 1 1   -9   10    2 o  190.652   7.0894 29754.15  2190.31 26869.88  3818.79 31168.15  2673.83  178.465   13.300  194.705   8.4742 -16.24039 15.77017 
1 1 1   -9   10    3 o  107.525   9.0260  9596.10  1558.20   0.0000   0.0000  9596.10  1558.20  ?   ?   107.525   9.0260 0.000000 9.026011 
1 1 1   -9   10    4 o   50.784   6.1940  2138.44  499.188  3295.61  896.667  1618.72  600.921   62.568   9.1110   43.558   8.8158 19.01020 12.67790 
1 1 1   -9   10    5 o  193.354   7.1296 30662.10  2233.94 30318.40  3923.62 30826.96  2717.39  189.324   12.865  193.313   8.6743 -3.989197 15.51616 
1 1 1   -9   10    6 o  170.529   8.3748 23977.91  2314.34 19608.32  3305.51 28179.60  3241.38  151.556   13.604  183.447   10.953 -31.89130 17.46543 
1 1 1   -9   10    7 o  103.885   6.7173  8885.46  1124.78  7450.68  1620.37 10219.69  1562.57   93.860   10.853  110.846   8.7705 -16.98620 13.95409 
1 1 1   -9   10    8 o   23.900   9.8471  163.846  615.885   0.0000   0.0000  163.846  615.885  ?   ?    23.900   9.8471 0.000000 9.847129 
1 1 1   -9   10   10 o  164.933   6.5798 22379.14  1758.64 21205.78  3117.03 22927.07  2130.05  157.195   12.335  166.387   7.8998 -9.191940 14.64797 
1 1 1   -9   10   11 o  124.294   10.827 13077.54  2158.94 13077.54  2158.94   0.0000   0.0000  124.294   10.827  ?   ?  0.000000 10.82663 
1 1 1   -9   10   12 f  129.904   7.6704 13956.46  1607.56 12117.01  2417.32 15414.97  2152.51  118.892   12.745  135.671   9.8578 -16.77940 16.11271 
1 1 1   -9   10   13 o  187.337   7.1691 28924.63  2176.44 22331.94  3754.41 32261.52  2671.04  159.852   14.656  197.252   8.3561 -37.39992 16.87118 
1 1 1   -9   10   14 o   32.324   9.7758  892.839  555.669  841.023  631.979  1069.37  1166.50   31.947   10.527   38.032   14.155 -6.085238 17.64005 
1 1 1   -9   10   15 o   86.540   6.1551  6205.69  857.563  5045.36  1759.68  6567.10  982.078   73.956   15.191   88.795   6.8787 -14.83909 16.67584 
1 1 1   -9   10   16 o   73.461   7.8100  4569.52  915.487  3952.98  1681.85  4829.12  1091.33   64.069   16.192   74.948   9.1773 -10.87843 18.61151 
1 1 1   -9   10   17 o   28.119   9.6240  644.238  527.713  897.385  1479.23  607.322  564.881   37.774   15.377   27.903   9.9281 9.870272 18.30318 
1 1 1   -9   10   18 o   29.908   14.147 -1553.3051  1814.05 -1553.3051  1814.05   0.0000   0.0000   29.908   14.147  ?   ?  0.000000 14.14700 
1 1 1   -9   11    1 o   91.107   4.0671  6750.65  600.477  6671.33  855.096  6827.82  843.429   90.201   5.8821   91.285   5.7307 -1.083366 8.212131 
1 1 1   -9   11    2 o  118.506   6.5303 11525.30  1249.25 12259.07  1743.69 10751.47  1790.65  121.582   8.9121  113.532   9.8297 8.049614 13.26837 
1 1 1   -9   11    3 o  125.854   5.4054 12923.81  1102.42 13954.98  1892.43 12394.12  1356.32  129.667   9.0631  122.807   6.8425 6.860023 11.35601 
1 1 1   -9   11    4 o   99.252   4.3906  8020.40  706.193  7831.54  1007.35  8202.91  990.285   97.609   6.4039   99.962   6.1430 -2.352669 8.873897 
1 1 1   -9   11    5 o  323.552   13.909 89203.19  7293.08 84599.03 10344.01 93754.23 10284.19  305.108   21.050  323.372   19.719 -18.26389 28.84334 
1 1 1   -9   11    6 o  135.010   5.8983 14919.36  1290.47 14312.43  1587.66 16101.01  2215.31  131.634   7.4736  138.660   9.9245 -7.026215 12.42378 
1 1 1   -9   11    7 o  139.903   5.1848 15996.27  1175.47 16195.64  1673.71 15802.21  1651.26  139.965   7.4055  138.253   7.3971 1.711685 10.46701 
1 1 1   -9   11    8 o  188.635   8.7942 29612.89  2688.27 31617.60  3776.03 27552.54  3828.08  192.277   12.182  178.526   13.328 13.75111 18.05615 
1 1 1   -9   11    9 o  165.446   5.7685 22432.52  1546.58 22243.66  2196.32 22618.27  2178.20  163.559   8.3137  165.208   8.1360 -1.648376 11.63238 
1 1 1   -9   11   10 o   27.733   8.1939  646.238  393.795  668.293  454.977  580.376  786.235   28.453   8.8905   30.446   11.558 -1.992825 14.58209 
1 1 1   -9   11   11 o   77.722   7.4991  5020.32  932.787  4166.16  1603.09  5457.54  1146.94   68.312   14.901   80.660   8.9241 -12.34822 17.36866 
1 1 1   -9   11   12 o  101.828   5.0444  8478.38  832.397  8833.86  1227.85  8176.05  1132.32  103.157   7.3940   99.323   7.0814 3.834274 10.23802 
1 1 1   -9   11   13 o   53.448   15.234  2643.98  1383.67   0.0000   0.0000  2643.98  1383.67  ?   ?    53.448   15.234 0.000000 15.23433 
1 1 1   -9   11   14 o   17.295   7.2119   60.024  335.984   41.820  466.511   79.641  484.292   19.832   8.3973   20.574   8.6250 -0.7419796 12.03768 
1 1 1   -9   11   15 o   79.711   5.2701  5254.78  676.921  5103.62  939.722  5417.81  975.927   77.730   7.5557   80.083   7.6116 -2.352448 10.72497 
1 1 1   -9   11   16 o   34.283   10.928  1033.15  684.272  763.167  1438.05  1112.17  777.993   36.573   15.055   35.581   11.678 0.9922218 19.05356 
1 1 1   -9   11   17 o   68.758   5.6817  3931.06  627.410  3792.42  909.387  4057.00  866.733   66.434   8.6524   69.066   7.8854 -2.632019 11.70655 
1 1 1   -9   12    1 o   66.050   5.7356  3589.81  607.814  3723.31  822.056  3428.80  902.758   66.870   7.7284   63.832   8.9752 3.038017 11.84410 
1 1 1   -9   12    2 f  106.295   8.7276  9395.44  1490.08  9395.44  1490.08   0.0000   0.0000  106.295   8.7276  ?   ?  0.000000 8.727562 
1 1 1   -9   12    3 o  125.673   4.8049 12879.28  978.545 13488.96  1401.78 12299.79  1366.64  128.037   6.7801  122.205   6.9295 5.832031 9.694731 
1 1 1   -9   12    4 o   80.121   6.5963  5303.00  848.834  5460.82  1292.57  5183.32  1125.55   80.291   10.162   78.563   9.0034 1.727997 13.57646 
1 1 1   -9   12    5 o   84.256   10.567  6041.22  1411.02  6041.22  1411.02   0.0000   0.0000   84.256   10.567  ?   ?  0.000000 10.56658 
1 1 1   -9   12    6 o  190.211   7.0579 29817.84  2175.55 30621.96  2671.23 28233.67  3749.33  191.985   8.5860  181.214   12.851 10.77045 15.45516 
1 1 1   -9   12    7 o  133.791   7.1885 14798.96  1552.84 16142.12  2159.45 13360.74  2234.56  138.650   9.6715  125.373   11.114 13.27743 14.73268 
1 1 1   -9   12    8 o  230.405   8.1178 43888.89  3031.00 45638.84  3721.20 40439.27  5224.65  233.876   9.8184  215.576   15.050 18.30042 17.96946 
1 1 1   -9   12    9 o   97.294   5.8071  7772.69  911.420  8232.21  1124.67  6893.56  1555.61   99.848   6.9949   90.107   10.873 9.740997 12.92871 
1 1 1   -9   12   10 o  156.370   12.877 20979.52  3234.11 20979.52  3234.11   0.0000   0.0000  156.370   12.877  ?   ?  0.000000 12.87726 
1 1 1   -9   12   11 o   85.208   6.7360  6026.64  922.541  6900.75  1221.97  4868.07  1406.81   90.632   8.4160   74.557   12.055 16.07565 14.70226 
1 1 1   -9   12   12 o   60.658   8.6291  3142.30  824.303  3166.97  1019.39  3095.68  1401.10   60.048   10.876   57.743   14.880 2.304775 18.43117 
1 1 1   -9   12   13 o   61.244   7.6346  3170.81  741.269   0.0000   0.0000  3170.81  741.269  ?   ?    61.244   7.6346 0.000000 7.634637 
1 1 1   -9   12   14 f   98.294   5.8203  8025.78  922.971  8492.49  1518.70  7752.46  1162.23   99.106   9.5755   95.804   7.5471 3.301918 12.19215 
1 1 1   -9   12   15 o   87.819   8.2575  6598.53  1161.34  6393.25  2218.63  6676.00  1362.98   79.461   17.685   87.425   9.7885 -7.964233 20.21320 
1 1 1   -9   12   16 o   49.418   7.2955  2082.93  566.680  2127.65  793.027  2036.27  810.056   48.852   10.340   47.620   10.752 1.232529 14.91667 
1 1 1   -9   13    1 o   61.905   6.1343  3169.93  607.288  3253.89  797.048  3053.74  937.651   62.271   8.0895   59.751   10.040 2.520191 12.89326 
1 1 1   -9   13    2 o   59.982   5.4477  2966.09  523.758  3084.77  633.485  2709.70  931.104   60.961   6.5133   55.989   10.651 4.972397 12.48498 
1 1 1   -9   13    3 o  158.996   6.1522 20738.02  1585.16 20839.01  1944.63 20538.01  2736.56  158.889   7.5524  155.856   10.904 3.032410 13.26376 
1 1 1   -9   13    4 o  139.318   10.996 16443.69  2462.27 16443.69  2462.27   0.0000   0.0000  139.318   10.996  ?   ?  0.000000 10.99556 
1 1 1   -9   13    5 o   94.656   5.2979  7346.84  809.394  7450.24  993.406  7142.65  1396.02   95.042   6.4887   92.135   9.4856 2.907799 11.49256 
1 1 1   -9   13    6 o   75.459   6.3477  4700.29  769.002  4998.71  1026.56  4318.71  1160.84   77.339   8.3218   71.217   10.362 6.122742 13.29032 
1 1 1   -9   13    7 o   77.129   6.6165  4915.20  818.976  4508.85  1074.53  5478.44  1265.08   73.160   9.2714   80.548   9.9003 -7.387802 13.56372 
1 1 1   -9   13    8 o  179.272   8.4477 26613.23  2454.17 26613.23  2454.17   0.0000   0.0000  179.272   8.4477  ?   ?  0.000000 8.447663 
1 1 1   -9   13    9 o  135.363   12.091 15764.72  2624.27 15764.72  2624.27   0.0000   0.0000  135.363   12.091  ?   ?  0.000000 12.09060 
1 1 1   -9   13   10 o  160.951   12.783 22683.49  3306.60 22683.49  3306.60   0.0000   0.0000  160.951   12.783  ?   ?  0.000000 12.78266 
1 1 1   -9   13   11 o   60.144   10.977  3178.94  1030.44  3064.36  1527.78  3274.57  1395.69   57.149   15.910   59.553   14.579 -2.403324 21.58013 
1 1 1   -9   13   12 o  132.610   7.7569 14761.64  1659.68 14980.39  2227.66 14488.74  2488.16  131.702   10.525  128.248   12.116 3.454407 16.04914 
1 1 1   -9   13   13 o  100.042   6.8468  8412.22  1103.34  9119.17  1361.91  7062.07  1882.11  103.391   8.1956   87.050   13.802 16.34054 16.05228 
1 1 1   -9   13   14 o   86.449   10.957  6614.68  1500.60  7098.50  2647.97  6385.79  1821.29   81.951   20.093   82.758   14.085 -0.8076172 24.53831 
1 1 1   -9   13   15 o  102.592   8.7641  8995.76  1443.08  8995.76  1443.08   0.0000   0.0000  102.592   8.7641  ?   ?  0.000000 8.764123 
1 1 1   -9   14    1 o   99.773   6.3539  8193.51  1021.99  8193.51  1021.99   0.0000   0.0000   99.773   6.3539  ?   ?  0.000000 6.353930 
1 1 1   -9   14    2 o  167.242   7.8621 23064.21  2130.78 23064.21  2130.78   0.0000   0.0000  167.242   7.8621  ?   ?  0.000000 7.862079 
1 1 1   -9   14    3 o   85.638   8.4687  6115.89  1159.86   0.0000   0.0000  6115.89  1159.86  ?   ?    85.638   8.4687 0.000000 8.468657 
1 1 1   -9   14    4 o   92.614   5.3144  7026.34  794.255  6964.14  1010.25  7127.01  1285.26   91.876   6.8342   92.452   8.6803 -0.5754700 11.04779 
1 1 1   -9   14    5 o   97.962   10.727  8114.02  1675.09   0.0000   0.0000  8114.02  1675.09  ?   ?    97.962   10.727 0.000000 10.72709 
1 1 1   -9   14    7 o  112.313   4.7708 10309.02  868.318 10647.78  1254.53  9997.49  1203.06  113.432   6.8570  109.925   6.7868 3.507149 9.647738 
1 1 1   -9   14    8 o   44.705   8.4345  1721.25  588.639   0.0000   0.0000  1721.25  588.639  ?   ?    44.705   8.4345 0.000000 8.434488 
1 1 1   -9   14    9 o  115.932   7.3267 11205.50  1369.38 11352.53  2143.93 11104.19  1779.73  114.237   11.748  114.207   9.7083 0.3060150E-01 15.24064 
1 1 1   -9   14   10 o   69.927   5.4376  4044.62  611.341  4510.91  926.600  3685.19  813.528   73.060   7.9549   66.031   7.7501 7.028893 11.10609 
1 1 1   -9   14   11 o   93.735   7.4570  7414.21  1123.35  7709.63  1480.82  7013.73  1724.12   94.246   9.8410   88.184   12.408 6.061974 15.83681 
1 1 1   -9   14   12 o   56.239   13.022  2966.13  1163.36  3696.72  2139.77  2659.55  1386.12   58.923   19.368   52.131   15.364 6.792454 24.72251 
1 1 1   -9   14   13 o   70.435   12.547  4508.26  1379.59  4350.44  2514.62  4576.22  1650.09   63.734   20.999   69.365   15.107 -5.630848 25.86854 
1 1 1   -9   15    1 o  132.518   7.2329 14465.76  1547.39   0.0000   0.0000 14465.76  1547.39  ?   ?   132.518   7.2329 0.000000 7.232930 
1 1 1   -9   15    2 o  122.633   11.661 12750.11  2289.49 12750.11  2289.49   0.0000   0.0000  122.633   11.661  ?   ?  0.000000 11.66092 
1 1 1   -9   15    3 o   24.382   11.645 -1610.4399  1289.91 -1610.4399  1289.91   0.0000   0.0000   24.382   11.645  ?   ?  0.000000 11.64491 
1 1 1   -9   15    4 o   61.828   7.9976  3216.35  782.530  3216.35  782.530   0.0000   0.0000   61.828   7.9976  ?   ?  0.000000 7.997589 
1 1 1   -9   15    5 o  173.588   8.4763 25135.68  2384.42 25875.90  3310.29 24337.49  3437.47  173.441   11.849  167.410   12.767 6.031265 17.41795 
1 1 1   -9   15    6 o  131.530   6.1214 14256.10  1304.76 14458.89  1588.61 13835.75  2287.21  131.728   7.4726  126.665   11.260 5.063614 13.51420 
1 1 1   -9   15    7 o   74.463   7.0793  4633.82  843.980   0.0000   0.0000  4633.82  843.980  ?   ?    74.463   7.0793 0.000000 7.079286 
1 1 1   -9   15    8 o  163.721   11.706 23305.16  3085.24   0.0000   0.0000 23305.16  3085.24  ?   ?   163.721   11.706 0.000000 11.70584 
1 1 1   -9   15    9 o   37.967   11.125  1287.66  728.622  1328.57  917.625  1217.86  1198.63   38.797   12.680   38.874   14.372 -0.7662582E-01 19.16605 
1 1 1   -9   15   10 o   74.171   8.1461  4714.88  963.001  5013.49  1252.96  4283.91  1505.27   75.171   10.578   67.087   14.284 8.084457 17.77432 
1 1 1   -9   15   11 o   50.840   7.5018  2210.08  599.490  2214.29  879.398  2206.42  819.392   49.471   11.227   49.663   10.509 -0.1922569 15.37778 
1 1 1   -9   15   12 o  102.329   7.1874  8797.86  1184.31 11663.72  2860.70  8205.08  1301.04  110.316   16.510   98.254   8.2475 12.06230 18.45502 
1 1 1   -9   16    1 o   63.487   8.5930  3414.25  861.351   0.0000   0.0000  3414.25  861.351  ?   ?    63.487   8.5930 0.000000 8.592971 
1 1 1   -9   16    2 o  163.327   11.440 22881.27  3008.89   0.0000   0.0000 22881.27  3008.89  ?   ?   163.327   11.440 0.000000 11.44049 
1 1 1   -9   16    3 o   70.458   11.833  4357.93  1303.22   0.0000   0.0000  4357.93  1303.22  ?   ?    70.458   11.833 0.000000 11.83323 
1 1 1   -9   16    4 o   62.110   9.8022  3323.93  953.873  3323.93  953.873   0.0000   0.0000   62.110   9.8022  ?   ?  0.000000 9.802194 
1 1 1   -9   16    5 o  147.866   8.0254 18290.84  1915.84 18290.84  1915.84   0.0000   0.0000  147.866   8.0254  ?   ?  0.000000 8.025392 
1 1 1   -9   16    6 o   48.533   6.6662  1986.94  510.441  2289.31  715.752  1673.99  728.152   51.438   8.9094   43.396   10.474 8.041080 13.75053 
1 1 1   -9   16    7 o   72.361   14.595  4935.23  1652.39  4935.23  1652.39   0.0000   0.0000   72.361   14.595  ?   ?  0.000000 14.59501 
1 1 1   -9   16    8 o   31.753   8.7547  887.954  465.026  1058.08  803.744  802.347  570.144   35.065   11.878   30.676   9.9936 4.389231 15.52279 
1 1 1   -9   16    9 o   25.103   10.738   71.688  776.635  148.289  951.469 -81.2334  1344.35   27.990   11.927   31.016   13.684 -3.025599 18.15224 
1 1 1   -9   16   10 o  129.726   6.3837 13976.44  1342.00 15099.87  1763.45 12430.57  2068.61  133.576   8.1861  119.269   10.821 14.30699 13.56820 
1 1 1   -9   17    1 o   63.689   5.7652  3360.23  588.574  2970.36  792.745  3839.11  878.598   59.070   8.5285   67.398   8.2142 -8.327774 11.84099 
1 1 1   -9   17    2 o   80.284   5.4778  5320.50  708.417  5396.37  934.107  5217.80  1086.86   80.308   7.2560   78.423   8.6987 1.885498 11.32771 
1 1 1   -9   17    3 o   80.699   11.580  5741.17  1470.98   0.0000   0.0000  5741.17  1470.98  ?   ?    80.699   11.580 0.000000 11.57999 
1 1 1   -9   17    4 o   34.092   9.4711  1024.63  541.980   0.0000   0.0000  1024.63  541.980  ?   ?    34.092   9.4711 0.000000 9.471055 
1 1 1   -9   17    5 o   87.889   7.0774  6502.38  999.478   0.0000   0.0000  6502.38  999.478  ?   ?    87.889   7.0774 0.000000 7.077448 
1 1 1   -9   17    6 o   97.552   12.785  8604.71  1972.47  8604.71  1972.47   0.0000   0.0000   97.552   12.785  ?   ?  0.000000 12.78505 
1 1 1   -9   17    7 o   32.796   14.609 -200.5337  1569.34 -200.5337  1569.34   0.0000   0.0000   32.796   14.609  ?   ?  0.000000 14.60938 
1 1 1   -9   17    8 o   80.014   12.381  5758.54  1553.56  5758.54  1553.56   0.0000   0.0000   80.014   12.381  ?   ?  0.000000 12.38119 
1 1 1   -9   18    1 o   69.558   7.3047  4084.33  811.095  4095.22  880.297  4023.13  2086.98   69.390   7.9733   62.866   18.930 6.523678 20.54099 
1 1 1   -9   18    2 o   22.357   9.6088   12.885  627.106  -3.8487  727.011   61.529  1239.54   23.819   10.292   30.819   13.377 -7.000212 16.87784 
1 1 1   -9   18    3 f   14.590   7.0749 -842.4811  520.435 -759.5364  583.950 -1162.7620  1147.48   16.317   7.8049   23.709   11.226 -7.391739 13.67233 
1 1 1   -9   18    4 f   20.713   8.5761  120.668  470.322 -609.6992  824.659  472.757  572.572   21.469   9.9521   26.437   9.9014 -4.967598 14.03857 
1 1 1   -9   18    5 o   75.129   7.6028  4766.01  912.885  8254.19  1854.66  3650.72  1048.72   96.423   12.138   64.519   10.383 31.90408 15.97298 
1 1 1   -9   19    1 o   91.365   9.3164  7132.97  1360.07  3771.63  1516.05 20993.54  3078.56   63.508   14.975  154.486   12.402 -90.97774 19.44324 
1 1 1   -8  -19    3 o   34.348   15.797 -1037.6770  2019.67  2331.57  6081.16 -1455.3920  2141.21   64.741   28.805   34.058   15.872 30.68307 32.88834 
1 1 1   -8  -19    4 o  109.117   34.530 15332.33  6841.70 15332.33  6841.70   0.0000   0.0000  109.117   34.530  ?   ?  0.000000 34.53012 
1 1 1   -8  -19    5 o  131.891   29.438 19265.13  6132.37 19265.13  6132.37   0.0000   0.0000  131.891   29.438  ?   ?  0.000000 29.43789 
1 1 1   -8  -19    6 o  113.910   30.270 14780.15  5683.01 14780.15  5683.01   0.0000   0.0000  113.910   30.270  ?   ?  0.000000 30.26995 
1 1 1   -8  -18    1 o  101.831   9.9806  8859.39  1625.83  8158.65  4408.44  8969.70  1749.13   83.878   27.812  102.063   10.736 -18.18455 29.81203 
1 1 1   -8  -18    2 o   50.404   13.762  2319.71  1155.64  2415.75  1669.37  2231.32  1601.40   51.330   17.119   49.685   16.766 1.644493 23.96177 
1 1 1   -8  -18    3 o   63.901   26.807  3624.68  4683.33   0.0000   0.0000  3624.68  4683.33  ?   ?    63.901   26.807 0.000000 26.80688 
1 1 1   -8  -18    4 o   81.357   29.666  8051.68  5080.27   0.0000   0.0000  8051.68  5080.27  ?   ?    81.357   29.666 0.000000 29.66568 
1 1 1   -8  -18    5 o   67.399   15.956  4248.97  1715.74  4248.97  1715.74   0.0000   0.0000   67.399   15.956  ?   ?  0.000000 15.95595 
1 1 1   -8  -18    7 o   53.221   23.293  1035.76  3825.60   0.0000   0.0000  1035.76  3825.60  ?   ?    53.221   23.293 0.000000 23.29306 
1 1 1   -8  -18    8 o   25.660   11.424 -270.8788  957.971   1.2629  1545.31 -440.7409  1220.86   34.224   14.896   28.242   12.710 5.981548 19.58094 
1 1 1   -8  -18    9 o  116.877   8.3005 11412.37  1561.92 11472.18  2442.62 11371.00  2031.53  114.494   13.419  115.373   10.999 -0.8788910 17.35107 
1 1 1   -8  -18   10 o   27.734   12.781 -867.1360  1331.06   0.0000   0.0000 -867.1360  1331.06  ?   ?    27.734   12.781 0.000000 12.78082 
1 1 1   -8  -18   11 o  119.475   9.6253 12006.59  1847.77 12874.50  2984.28 11467.01  2353.06  120.277   15.684  115.133   12.830 5.144348 20.26337 
1 1 1   -8  -18   12 o   88.442   9.5023  6603.35  1340.55  8106.40  2176.51  5684.65  1701.61   95.772   14.475   80.345   13.551 15.42639 19.82861 
1 1 1   -8  -17    1 o  128.167   10.463 13955.34  2154.22 13601.94  2519.72 14915.36  4152.96  125.256   12.584  124.153   21.415 1.103355 24.83883 
1 1 1   -8  -17    2 o  164.126   10.631 22813.26  2812.25 21322.05  3366.35 26258.05  5116.49  156.691   13.386  168.478   19.076 -11.78688 23.30422 
1 1 1   -8  -17    3 o   63.208   16.015  3655.12  1642.36  3412.15  1760.81  5280.98  4554.88   60.824   17.133   73.314   27.823 -12.49006 32.67525 
1 1 1   -8  -17    4 o   80.930   12.400  5691.09  1574.38  5472.63  1770.89  6514.80  3438.68   78.423   14.468   80.443   24.317 -2.020088 28.29499 
1 1 1   -8  -17    5 f   49.625   21.751  292.216  3346.79   0.0000   0.0000  292.216  3346.79  ?   ?    49.625   21.751 0.000000 21.75115 
1 1 1   -8  -17    6 o  107.873   22.512 11281.34  3808.12   0.0000   0.0000 11281.34  3808.12  ?   ?   107.873   22.512 0.000000 22.51187 
1 1 1   -8  -17    7 o   83.155   14.733  6153.32  1912.61  6153.32  1912.61   0.0000   0.0000   83.155   14.733  ?   ?  0.000000 14.73255 
1 1 1   -8  -17    8 o  129.243   12.735 14410.67  2632.54 14410.67  2632.54   0.0000   0.0000  129.243   12.735  ?   ?  0.000000 12.73482 
1 1 1   -8  -17    9 f  128.290   22.446 16013.95  4496.47   0.0000   0.0000 16013.95  4496.47  ?   ?   128.290   22.446 0.000000 22.44586 
1 1 1   -8  -17   10 o   61.004   24.446  3050.22  3674.41   0.0000   0.0000  3050.22  3674.41  ?   ?    61.004   24.446 0.000000 24.44636 
1 1 1   -8  -17   11 o  115.492   11.098 11447.14  2051.49 12398.44  2349.62  8395.87  4208.02  119.484   12.311   87.211   27.003 32.27216 29.67702 
1 1 1   -8  -17   12 o   96.217   26.457  9985.21  4253.63   0.0000   0.0000  9985.21  4253.63  ?   ?    96.217   26.457 0.000000 26.45704 
1 1 1   -8  -17   13 o   61.290   24.186  3016.98  3543.54   0.0000   0.0000  3016.98  3543.54  ?   ?    61.290   24.186 0.000000 24.18568 
1 1 1   -8  -17   14 o   71.993   12.033  4501.03  1354.31  4473.32  2237.91  4517.04  1701.18   68.971   19.276   70.819   15.272 -1.847389 24.59264 
1 1 1   -8  -17   15 o   37.314   14.906  733.278  1361.33 -437.5751  2020.30  1707.01  1842.40   37.095   16.547   47.518   17.768 -10.42274 24.27959 
1 1 1   -8  -16    1 o   79.506   9.3231  5338.00  1178.41  5735.75  1728.94  4992.92  1610.41   80.682   13.714   75.155   13.729 5.526878 19.40513 
1 1 1   -8  -16    2 o   32.718   13.147  500.630  1065.77  617.473  1570.46  400.876  1451.07   38.427   15.766   35.959   14.991 2.467350 21.75500 
1 1 1   -8  -16    3 o   79.511   9.2856  5325.10  1173.91  5472.10  1639.61  5170.49  1681.50   79.141   13.253   76.543   14.075 2.597694 19.33250 
1 1 1   -8  -16    4 o   66.234   10.043  3737.60  1044.13  3764.35  1504.99  3712.78  1449.81   64.923   14.652   64.609   14.232 0.3145752 20.42624 
1 1 1   -8  -16    5 o   61.659   10.199  3252.32  983.484  3202.95  1490.96  3290.35  1308.54   59.691   15.333   60.969   13.591 -1.277714 20.48907 
1 1 1   -8  -16    6 o   95.014   22.888  8737.52  3482.38   0.0000   0.0000  8737.52  3482.38  ?   ?    95.014   22.888 0.000000 22.88835 
1 1 1   -8  -16    7 o   94.960   11.194  7677.14  1689.47   0.0000   0.0000  7677.14  1689.47  ?   ?    94.960   11.194 0.000000 11.19392 
1 1 1   -8  -16    8 o   67.789   9.5636  3896.80  1021.41  3761.75  1373.27  4064.02  1528.09   65.291   13.428   67.569   14.396 -2.277885 19.68621 
1 1 1   -8  -16    9 o   45.795   19.212  755.490  2405.72  755.490  2405.72   0.0000   0.0000   45.795   19.212  ?   ?  0.000000 19.21222 
1 1 1   -8  -16   10 o   51.127   13.976  2313.86  1191.03  2212.34  1282.73  2948.74  3207.72   50.104   14.784   60.890   23.291 -10.78585 27.58720 
1 1 1   -8  -16   11 o  136.715   6.6880 15346.30  1481.73 15395.78  2078.14 15295.13  2113.28  135.724   9.5085  135.189   9.7110 0.5348053 13.59101 
1 1 1   -8  -16   12 o   31.290   11.464  686.860  759.905  627.369  1330.41  715.667  925.783   36.332   14.657   33.186   12.556 3.145359 19.29943 
1 1 1   -8  -16   13 o   40.175   14.404  1258.35  1191.10  1289.06  1288.89  1078.68  3117.45   41.034   14.945   50.904   21.638 -9.870064 26.29774 
1 1 1   -8  -16   14 o   87.555   13.279  6763.56  1824.94  6921.03  2132.52  6332.69  3527.43   87.272   15.654   77.849   24.811 9.423355 29.33628 
1 1 1   -8  -16   15 o   79.250   13.920  5574.42  1722.49  5279.73  1993.29  6443.36  3422.80   75.738   16.691   79.494   24.311 -3.755905 29.48883 
1 1 1   -8  -16   16 o   36.203   16.062 -345.9046  1877.56  163.177  2078.66 -2601.7080  4375.62   40.347   17.418   47.938   22.454 -7.590931 28.41734 
1 1 1   -8  -15    1 o  206.428   7.1542 34930.57  2393.23 32656.54  3377.96 37222.38  3391.15  197.992   10.566  211.990   9.8713 -13.99847 14.45996 
1 1 1   -8  -15    2 o   82.517   10.453  5732.84  1366.41  5141.92  1726.00  6725.03  2236.53   76.823   14.393   87.338   16.405 -10.51408 21.82351 
1 1 1   -8  -15    3 o   31.894   14.646 -1103.1980  1727.06   0.0000   0.0000 -1103.1980  1727.06  ?   ?    31.894   14.646 0.000000 14.64621 
1 1 1   -8  -15    6 o  161.183   9.9770 21564.89  2593.19 16181.04  3903.16 25819.22  3469.65  135.748   18.201  175.375   12.286 -39.62717 21.95999 
1 1 1   -8  -15    7 o  213.375   14.586 38687.09  5013.21   0.0000   0.0000 38687.09  5013.21  ?   ?   213.375   14.586 0.000000 14.58570 
1 1 1   -8  -15    8 o   56.718   16.468  2827.21  1603.00   0.0000   0.0000  2827.21  1603.00  ?   ?    56.718   16.468 0.000000 16.46792 
1 1 1   -8  -15    9 o  113.395   10.165 10744.00  1848.00  6165.53  3228.04 12976.06  2253.89   81.001   23.326  124.271   11.316 -43.26964 25.92588 
1 1 1   -8  -15   10 o   58.885   11.825  3002.91  1089.24  3002.91  1089.24   0.0000   0.0000   58.885   11.825  ?   ?  0.000000 11.82537 
1 1 1   -8  -15   11 o  108.073   7.7061  9665.84  1340.78  9255.47  1533.52 10997.46  2762.42  105.318   9.0739  111.899   15.663 -6.581169 18.10153 
1 1 1   -8  -15   12 o   30.622   11.015  676.868  697.111  583.965  1098.31  739.545  902.119   33.824   13.428   33.269   12.435 0.5553741 18.30074 
1 1 1   -8  -15   13 o   87.624   7.5832  6367.25  1066.18  6545.29  1581.67  6218.98  1443.40   87.625   11.409   85.659   10.626 1.965569 15.59134 
1 1 1   -8  -15   14 o   89.974   7.5947  6716.72  1096.99  6836.08  1638.44  6619.74  1476.88   89.433   11.577   88.383   10.518 1.050125 15.64126 
1 1 1   -8  -15   15 o   49.778   11.958  2186.08  952.513  2328.35  1718.54  2122.99  1144.37   51.638   17.369   48.854   13.830 2.784134 22.20255 
1 1 1   -8  -15   16 o  108.859   11.635 10205.72  2020.69 10753.54  2364.86  8723.77  3889.59  110.702   13.459   90.971   25.408 19.73116 28.75256 
1 1 1   -8  -15   17 o   89.024   14.079  6989.11  1963.60  7269.94  2123.78  5335.28  5153.92   90.341   15.035   74.354   29.223 15.98701 32.86399 
1 1 1   -8  -15   18 o  115.058   13.621 11486.78  2490.40 10957.85  2734.58 14057.99  6029.20  111.238   15.599  112.318   31.727 -1.080696 35.35389 
1 1 1   -8  -14    1 o  115.154   9.8471 11081.91  1819.90  9065.40  3258.33 11996.22  2194.02   98.948   20.972  119.202   11.501 -20.25404 23.91826 
1 1 1   -8  -14    2 o  233.471   11.317 45622.69  4281.58 44124.04  6396.17 46839.44  5763.29  223.894   17.775  233.055   15.346 -9.161087 23.48287 
1 1 1   -8  -14    3 o   73.418   10.455  4572.19  1208.75  6879.62  2980.75  4118.06  1322.36   85.608   21.512   69.042   12.269 16.56624 24.76463 
1 1 1   -8  -14    4 o  107.424   8.1977  9563.35  1416.30  6157.35  2663.46 10906.10  1672.33   81.511   20.253  114.475   9.0896 -32.96377 22.19946 
1 1 1   -8  -14    5 o   75.247   6.9871  4682.28  842.277  4362.50  1114.98  5107.32  1285.45   71.895   9.8273   77.691   10.477 -5.795319 14.36485 
1 1 1   -8  -14    6 o  106.075   7.6423  9291.64  1304.89  7303.43  2210.44 10355.13  1616.65   91.269   15.500  111.613   9.0151 -20.34382 17.93061 
1 1 1   -8  -14    7 o  115.283   8.3093 10993.25  1541.94  7007.49  2318.34 14155.06  2064.85   88.982   16.691  130.382   9.8454 -41.39902 19.37798 
1 1 1   -8  -14    8 o   54.354   11.847  2556.09  1014.08  1477.56  1924.37  2970.75  1193.20   47.315   18.054   58.431   12.942 -11.11584 22.21378 
1 1 1   -8  -14    9 o   50.516   14.154  2215.44  1205.06   0.0000   0.0000  2215.44  1205.06  ?   ?    50.516   14.154 0.000000 14.15416 
1 1 1   -8  -14   10 o   34.934   13.150  776.752  1012.39   0.0000   0.0000  776.752  1012.39  ?   ?    34.934   13.150 0.000000 13.14986 
1 1 1   -8  -14   11 o  147.168   16.364 18664.57  3836.51 18664.57  3836.51   0.0000   0.0000  147.168   16.364  ?   ?  0.000000 16.36374 
1 1 1   -8  -14   13 o  138.578   6.6385 15734.69  1490.81 15842.60  2136.70 15632.32  2081.04  137.903   9.6215  137.056   9.4271 0.8477936 13.47007 
1 1 1   -8  -14   14 o   63.486   11.141  3469.87  1104.38  3330.67  1197.02  4266.16  2862.99   61.785   12.387   67.864   22.408 -6.079075 25.60398 
1 1 1   -8  -14   15 o   23.104   8.3651  368.441  402.915  357.633  406.492  974.470  3043.84   22.988   8.3900   51.142   21.541 -28.15390 23.11708 
1 1 1   -8  -14   16 o  121.210   5.8765 12028.97  1154.30 13288.13  1503.20 10219.58  1801.95  126.826   7.3454  110.152   10.211 16.67410 12.57841 
1 1 1   -8  -14   17 o  139.821   5.9998 16052.83  1359.45 16218.14  1754.45 15804.45  2150.57  139.709   7.7801  136.947   9.7542 2.762527 12.47697 
1 1 1   -8  -14   18 o  106.943   12.171  9882.69  2071.79  9858.50  2276.71  9999.23  4996.75  106.040   13.559   94.246   29.465 11.79417 32.43546 
1 1 1   -8  -14   19 f   48.357   23.334 -5766.2598  5489.75   0.0000   0.0000 -5766.2598  5489.75  ?   ?    48.357   23.334 0.000000 23.33433 
1 1 1   -8  -13    1 o  170.707   6.2941 23855.53  1741.18 23263.43  2434.90 24475.16  2490.84  167.455   9.0059  171.785   8.9788 -4.329208 12.71706 
1 1 1   -8  -13    2 o  133.993   6.4593 14700.89  1402.57 14925.79  2285.31 14564.99  1776.51  133.434   10.658  132.676   8.3044 0.7580719 13.51103 
1 1 1   -8  -13    3 o  184.885   9.4073 28369.40  2809.24 28250.73  3730.19 28524.91  4270.03  182.752   12.674  182.424   14.566 0.3271179 19.30753 
1 1 1   -8  -13    4 o  193.301   9.3833 30925.32  2939.31 28956.30  3875.32 33592.29  4510.15  184.861   13.019  198.422   14.118 -13.56152 19.20506 
1 1 1   -8  -13    5 o   60.771   20.442  3211.33  2380.42   0.0000   0.0000  3211.33  2380.42  ?   ?    60.771   20.442 0.000000 20.44193 
1 1 1   -8  -13    7 o  120.571   6.4308 11932.81  1251.97 12817.33  2038.91 11397.47  1586.22  123.774   10.258  117.293   8.4008 6.480743 13.25866 
1 1 1   -8  -13    8 o   45.187   7.4896  1720.51  529.229  1705.21  797.474  1732.56  707.470   44.340   11.119   44.836   9.9924 -0.4957657 14.94900 
1 1 1   -8  -13    9 o  177.241   7.2779 25789.64  2090.37 25499.74  2601.21 26318.20  3512.37  175.343   9.1864  176.518   12.357 -1.175262 15.39734 
1 1 1   -8  -13   10 o   44.502   8.7173  1687.70  606.179  1449.54  921.965  1869.05  804.518   41.347   12.612   46.482   10.874 -5.134789 16.65249 
1 1 1   -8  -13   11 f  155.512   9.1432 20011.99  2294.05   0.0000   0.0000 20011.99  2294.05  ?   ?   155.512   9.1432 0.000000 9.143198 
1 1 1   -8  -13   12 o  213.718   10.876 37957.12  3754.27 33959.30  5678.73 41061.07  5003.76  197.951   17.896  220.477   14.078 -22.52623 22.76995 
1 1 1   -8  -13   13 o  145.632   19.833 18734.92  4558.85 18734.92  4558.85   0.0000   0.0000  145.632   19.833  ?   ?  0.000000 19.83285 
1 1 1   -8  -13   14 o  130.125   9.8779 14081.76  2067.42 14081.76  2067.42   0.0000   0.0000  130.125   9.8779  ?   ?  0.000000 9.877950 
1 1 1   -8  -13   15 o   60.454   5.3119  3005.46  515.112  2769.54  598.153  3682.58  1013.37   57.795   6.4992   65.940   9.7798 -8.144894 11.74242 
1 1 1   -8  -13   16 o  112.599   5.6971 10393.30  1036.17 10571.51  1298.64 10081.10  1718.90  113.199   7.1155  109.666   9.7746 3.532623 12.09019 
1 1 1   -8  -13   17 o   93.076   6.8403  7149.62  1024.52  8439.11  1391.21  5621.67  1514.39  100.654   8.6121   80.925   11.903 19.72849 14.69217 
1 1 1   -8  -13   18 o  169.489   6.6163 23631.92  1817.25 25432.71  2405.86 21239.55  2773.02  174.981   8.4844  158.342   10.873 16.63977 13.79143 
1 1 1   -8  -13   19 o  105.861   11.421  9626.64  1928.26  9385.11  2154.23 10600.10  4324.86  103.597   13.126   99.941   26.334 3.655914 29.42432 
1 1 1   -8  -13   20 o   41.286   16.174  1041.33  1574.40  1506.84  1661.21 -3066.8870  4935.03   45.200   16.878   50.125   23.594 -4.925556 29.00949 
1 1 1   -8  -12    1 o  160.179   8.7498 21189.82  2262.62 21120.18  2971.74 21285.87  3490.05  158.775   11.631  158.389   13.733 0.3861237 17.99644 
1 1 1   -8  -12    2 o  114.004   8.0626 10725.57  1479.93  9939.19  1825.79 12232.00  2527.04  109.043   10.461  120.045   13.209 -11.00202 16.84909 
1 1 1   -8  -12    3 o  142.811   8.3874 16820.89  1932.57 17131.80  2488.76 16348.69  3067.10  143.313   10.796  138.723   13.828 4.590073 17.54274 
1 1 1   -8  -12    4 o  156.327   13.672 20696.57  3428.65   0.0000   0.0000 20696.57  3428.65  ?   ?   156.327   13.672 0.000000 13.67170 
1 1 1   -8  -12    6 o   50.736   18.454  1932.38  1964.03   0.0000   0.0000  1932.38  1964.03  ?   ?    50.736   18.454 0.000000 18.45363 
1 1 1   -8  -12    7 o   82.105   7.8780  5581.43  1035.32  5274.71  1274.26  6177.17  1775.90   79.232   10.158   84.838   13.359 -5.606216 16.78257 
1 1 1   -8  -12    8 o  113.862   7.8498 10692.14  1439.56 11687.78  1859.54  9202.98  2274.17  118.515   9.7693  103.644   13.890 14.87138 16.98113 
1 1 1   -8  -12    9 o  255.550   17.050 56558.41  7020.39   0.0000   0.0000 56558.41  7020.39  ?   ?   255.550   17.050 0.000000 17.05022 
1 1 1   -8  -12   10 o  131.970   13.473 14845.01  2840.92   0.0000   0.0000 14845.01  2840.92  ?   ?   131.970   13.473 0.000000 13.47285 
1 1 1   -8  -12   11 o  253.995   16.336 55884.46  6688.17 55884.46  6688.17   0.0000   0.0000  253.995   16.336  ?   ?  0.000000 16.33563 
1 1 1   -8  -12   12 o  120.902   7.8063 12063.94  1521.29   0.0000   0.0000 12063.94  1521.29  ?   ?   120.902   7.8063 0.000000 7.806338 
1 1 1   -8  -12   13 o   82.508   8.8218  5667.39  1161.25   0.0000   0.0000  5667.39  1161.25  ?   ?    82.508   8.8218 0.000000 8.821823 
1 1 1   -8  -12   15 f  220.650   14.047 41125.14  4996.80 41125.14  4996.80   0.0000   0.0000  220.650   14.047  ?   ?  0.000000 14.04744 
1 1 1   -8  -12   16 o  132.124   7.1781 14360.20  1531.13 13392.12  2023.11 15658.13  2342.54  126.707   9.9324  136.781   10.652 -10.07368 14.56454 
1 1 1   -8  -12   17 o   38.726   7.2822  1272.17  440.227  1460.54  490.297  488.609  999.968   41.501   7.5691   32.005   12.778 9.496674 14.85196 
1 1 1   -8  -12   18 o  149.056   5.7263 18167.48  1383.18 17062.04  1755.44 19977.58  2246.31  143.775   7.5609  155.037   8.9793 -11.26221 11.73860 
1 1 1   -8  -12   19 o   29.402   8.7356  729.861  446.620  856.704  494.873  172.921  1036.96   31.689   9.1352   29.834   12.570 1.855667 15.53870 
1 1 1   -8  -12   20 o   69.612   25.444  4802.30  3740.27   0.0000   0.0000  4802.30  3740.27  ?   ?    69.612   25.444 0.000000 25.44351 
1 1 1   -8  -12   21 o  109.906   12.289 10371.20  2151.34 10490.73  2326.83  9667.30  5646.59  110.017   13.323   93.063   31.483 16.95323 34.18594 
1 1 1   -8  -11    1 o  102.116   5.3401  8519.36  880.624  8701.35  1237.17  8332.44  1253.78  102.803   7.4774  100.527   7.7563 2.275398 10.77364 
1 1 1   -8  -11    2 o   81.578   5.4602  5447.12  717.667  5583.94  998.038  5300.64  1032.72   82.225   7.5752   79.990   8.0776 2.235764 11.07394 
1 1 1   -8  -11    3 o   88.769   5.2412  6440.16  750.617  6306.23  1041.29  6585.04  1083.01   87.461   7.4167   89.359   7.5495 -1.898277 10.58312 
1 1 1   -8  -11    4 o   44.229   17.324  1104.31  1806.01   0.0000   0.0000  1104.31  1806.01  ?   ?    44.229   17.324 0.000000 17.32439 
1 1 1   -8  -11    5 o  154.939   6.9042 19626.24  1733.52 19093.82  2058.17 20925.99  3215.76  152.284   8.3722  157.867   12.677 -5.583572 15.19207 
1 1 1   -8  -11    6 o   29.023   8.3414  707.303  413.163  655.972  617.618  748.881  555.853   29.764   10.400   30.529   9.8616 -0.7647495 14.33195 
1 1 1   -8  -11    7 o   95.990   6.2304  7552.08  963.925  7447.75  1125.16  7839.89  1868.75   95.107   7.3576   96.290   12.254 -1.182236 14.29294 
1 1 1   -8  -11    8 o   38.022   7.4207  1223.56  440.819  1134.71  643.189  1302.25  605.353   36.566   10.374   38.986   9.6368 -2.419128 14.15949 
1 1 1   -8  -11    9 o   85.058   5.7819  5927.04  792.242  5724.83  1246.71  6064.01  1026.05   82.827   9.4579   85.732   7.4596 -2.904861 12.04567 
1 1 1   -8  -11   10 o   61.114   8.7739  3132.81  844.020  2994.52  965.546  3580.78  1737.81   59.328   10.423   63.559   16.667 -4.230591 19.65774 
1 1 1   -8  -11   12 o  115.529   7.7344 11011.25  1439.67 12086.17  1850.47  9362.87  2291.50  120.512   9.5536  104.402   13.889 16.11060 16.85748 
1 1 1   -8  -11   13 o  197.976   15.079 33676.48  4801.35   0.0000   0.0000 33676.48  4801.35  ?   ?   197.976   15.079 0.000000 15.07904 
1 1 1   -8  -11   14 o   59.643   8.8323  2993.50  827.868   0.0000   0.0000  2993.50  827.868  ?   ?    59.643   8.8323 0.000000 8.832333 
1 1 1   -8  -11   15 o  109.426   6.7431  9824.98  1189.92  9671.33  1568.68 10033.19  1826.10  108.026   9.0441  109.656   10.401 -1.629822 13.78295 
1 1 1   -8  -11   16 o  109.896   9.1655 10008.72  1617.37 10008.72  1617.37   0.0000   0.0000  109.896   9.1655  ?   ?  0.000000 9.165451 
1 1 1   -8  -11   17 o  253.568   10.643 53478.95  4373.46 48814.08  6070.32 58513.78  6306.44  238.138   15.820  261.624   14.937 -23.48602 21.75725 
1 1 1   -8  -11   18 o  110.190   5.3416  9918.41  953.829  9674.43  1203.30 10330.89  1564.57  108.327   6.8904  111.387   8.7378 -3.060196 11.12778 
1 1 1   -8  -11   19 o  140.191   6.2232 16100.01  1413.81 17577.85  1804.21 13748.66  2275.79  145.886   7.6584  127.606   11.116 18.27998 13.49915 
1 1 1   -8  -11   20 f   63.919   6.1053  3384.42  624.713  2833.42  720.508  5053.13  1253.87   57.994   7.8699   76.894   10.323 -18.90021 12.98087 
1 1 1   -8  -11   21 o  105.094   23.002 10986.82  3808.59   0.0000   0.0000 10986.82  3808.59  ?   ?   105.094   23.002 0.000000 23.00160 
1 1 1   -8  -11   22 o  200.227   9.3648 33416.60  3038.61 35652.54  4747.63 31865.16  3954.71  202.433   14.570  192.913   12.722 9.520538 19.34215 
1 1 1   -8  -10    1 o  151.999   6.4502 18847.84  1588.79 18711.51  1976.89 19096.51  2669.98  150.940   8.1118  151.668   10.937 -0.7274475 13.61656 
1 1 1   -8  -10    2 o   49.812   7.8845  2078.70  615.267  1094.39  1085.02  2545.22  746.975   38.700   13.761   55.078   8.6544 -16.37731 16.25596 
1 1 1   -8  -10    3 o  226.578   10.005 42251.50  3673.45 43314.23  5281.46 41255.59  5112.73  227.109   14.425  221.689   14.308 5.419266 20.31758 
1 1 1   -8  -10    4 o  158.988   8.0037 20738.21  2055.50 23334.99  3092.13 18682.16  2751.43  167.616   11.452  149.909   11.412 17.70686 16.16731 
1 1 1   -8  -10    5 o  262.010   11.604 56819.48  4927.16 56819.48  4927.16   0.0000   0.0000  262.010   11.604  ?   ?  0.000000 11.60441 
1 1 1   -8  -10    6 o   35.305   7.3453  1056.15  406.558  1068.87  611.479  1046.07  544.289   35.573   10.123   35.075   9.3895 0.4975243 13.80733 
1 1 1   -8  -10    7 o  160.684   5.7313 21037.10  1492.39 21339.40  2104.87 20731.51  2116.30  161.400   8.0476  158.835   8.2504 2.565475 11.52528 
1 1 1   -8  -10    8 o  195.507   6.4402 31197.95  2040.41 31224.90  2881.38 31170.83  2889.79  194.878   9.1239  194.699   9.1590 0.1797028 12.92797 
1 1 1   -8  -10    9 o  135.653   5.2501 14985.69  1154.12 14426.01  1616.95 15566.95  1647.83  132.529   7.5602  137.721   7.4107 -5.192581 10.58653 
1 1 1   -8  -10   10 o  115.661   5.1735 10893.93  969.680 10571.71  1354.64 11232.54  1388.66  113.406   7.4119  116.921   7.3668 -3.515182 10.45013 
1 1 1   -8  -10   13 o   59.279   10.166  2988.63  941.404  2988.63  941.404   0.0000   0.0000   59.279   10.166  ?   ?  0.000000 10.16580 
1 1 1   -8  -10   14 o  232.073   10.635 44833.78  3999.72 44910.00  5497.90 44748.09  5829.58  228.950   14.900  227.686   15.899 1.263443 21.78955 
1 1 1   -8  -10   15 o  144.027   8.3024 17134.36  1929.55   0.0000   0.0000 17134.36  1929.55  ?   ?   144.027   8.3024 0.000000 8.302354 
1 1 1   -8  -10   16 o  112.131   6.8870 10321.91  1245.39 10720.74  1654.91  9801.10  1891.11  113.757   9.0521  108.186   10.937 5.571136 14.19708 
1 1 1   -8  -10   17 o   54.491   9.0401  2505.82  770.300  2505.82  770.300   0.0000   0.0000   54.491   9.0401  ?   ?  0.000000 9.040070 
1 1 1   -8  -10   18 o  187.320   8.7857 28963.76  2666.97 28963.76  2666.97   0.0000   0.0000  187.320   8.7857  ?   ?  0.000000 8.785728 
1 1 1   -8  -10   19 o  153.082   6.0576 19189.73  1502.72 19982.94  1962.77 18066.24  2335.94  155.682   7.7799  146.958   9.8659 8.723923 12.56438 
1 1 1   -8  -10   20 o  116.586   7.2896 11230.40  1370.31 11683.65  2120.45 10905.36  1795.64  117.380   11.287  113.991   9.8163 3.388939 14.95816 
1 1 1   -8  -10   21 o  150.035   10.501 19111.28  2537.10 21050.13  3111.20 15262.55  4383.44  156.120   12.399  124.386   22.578 31.73484 25.75875 
1 1 1   -8  -10   22 o   76.063   25.931  5868.20  3830.93   0.0000   0.0000  5868.20  3830.93  ?   ?    76.063   25.931 0.000000 25.93098 
1 1 1   -8   -9    1 o   24.690   9.4014  349.402  521.143  615.020  1155.89  281.633  583.852   35.194   13.837   24.837   9.8120 10.35744 16.96289 
1 1 1   -8   -9    2 o   57.233   7.0272  2709.97  638.063  3852.62  1183.21  2241.42  757.672   67.569   11.198   51.527   9.4210 16.04239 14.63384 
1 1 1   -8   -9    4 o  241.983   10.526 48104.34  4127.62 48862.79  5931.46 47392.19  5747.57  241.649   15.225  238.094   14.973 3.554169 21.35339 
1 1 1   -8   -9    5 o   56.523   7.7949  2656.81  694.997  1611.35  1271.57  3102.17  829.929   44.977   14.938   60.998   8.6373 -16.02106 17.25520 
1 1 1   -8   -9    6 o  228.796   10.109 42991.45  3748.21 42997.28  5367.96 42985.89  5236.02  226.698   14.691  226.847   14.317 -0.1492004 20.51328 
1 1 1   -8   -9    7 o  132.746   7.4091 14431.96  1587.46 15024.44  2395.54 13968.07  2119.71  134.582   11.083  129.983   10.143 4.599365 15.02373 
1 1 1   -8   -9    8 f  263.599   11.373 57395.08  4858.06 57320.84  6945.42 57466.19  6797.64  260.208   16.557  260.800   16.164 -0.5918274 23.13879 
1 1 1   -8   -9    9 o  278.837   8.4915 63731.86  3837.01 63194.04  5424.82 64270.29  5427.89  276.011   12.128  278.403   12.031 -2.392090 17.08341 
1 1 1   -8   -9   10 o   52.261   5.7407  2252.02  478.173  2468.24  698.426  2061.24  656.041   54.291   8.1934   49.456   8.4916 4.835548 11.79996 
1 1 1   -8   -9   11 o  188.432   6.3215 28981.37  1930.33 30267.45  2663.59 27558.77  2801.40  191.983   8.5615  182.679   9.4958 9.304733 12.78550 
1 1 1   -8   -9   12 o  128.161   6.0660 13401.63  1259.83 14847.18  2073.72 12555.99  1586.09  133.868   9.6233  123.495   7.9679 10.37337 12.49380 
1 1 1   -8   -9   13 f  124.570   6.0521 12664.76  1221.73 14694.11  2031.47 11514.88  1529.18  133.166   9.4755  118.194   8.0314 14.97197 12.42132 
1 1 1   -8   -9   15 f   44.807   9.9810  1728.70  706.159  1850.28  787.325  1228.57  1596.87   46.259   10.713   43.220   16.457 3.038597 19.63698 
1 1 1   -8   -9   16 o  172.202   8.5790 24445.43  2394.04   0.0000   0.0000 24445.43  2394.04  ?   ?   172.202   8.5790 0.000000 8.579011 
1 1 1   -8   -9   17 o   59.640   6.8263  2945.53  647.860  3051.31  781.257  2712.65  1159.22   60.437   8.1877   55.856   13.043 4.580956 15.40016 
1 1 1   -8   -9   18 o   43.800   10.036  1647.40  697.089  1647.40  697.089   0.0000   0.0000   43.800   10.036  ?   ?  0.000000 10.03620 
1 1 1   -8   -9   19 o   60.121   6.4855  2994.61  621.862  2994.61  621.862   0.0000   0.0000   60.121   6.4855  ?   ?  0.000000 6.485513 
1 1 1   -8   -9   20 o  140.482   5.9060 16151.92  1344.54 15273.37  1687.60 17678.71  2224.74  135.932   7.6927  145.547   9.4842 -9.615143 12.21174 
1 1 1   -8   -9   21 o  148.117   7.7273 18178.78  1848.33 19078.99  2859.58 17532.81  2422.36  149.528   11.900  144.148   10.441 5.379898 15.83062 
1 1 1   -8   -9   22 o   77.572   12.461  5287.15  1513.37  5598.15  1649.65  3634.80  3802.44   79.467   13.279   63.690   25.079 15.77739 28.37716 
1 1 1   -8   -9   23 o   48.962   12.884  2125.15  1036.17  2561.08  1631.55  1830.47  1341.42   53.489   16.855   46.284   15.341 7.204468 22.79163 
1 1 1   -8   -8    1 o  215.579   9.5815 38009.72  3347.32   0.0000   0.0000 38009.72  3347.32  ?   ?   215.579   9.5815 0.000000 9.581528 
1 1 1   -8   -8    2 o   86.706   4.9983  6126.87  699.331  5851.11  980.029  6412.97  998.229   84.453   7.2306   88.473   7.0201 -4.020042 10.07785 
1 1 1   -8   -8    3 o  269.134   8.0794 59069.65  3523.75 59528.98  4989.99 58612.77  4976.70  269.313   11.434  267.214   11.493 2.098236 16.21154 
1 1 1   -8   -8    4 o  297.109   8.8316 72085.78  4252.20 72112.07  6015.60 72059.53  6011.44  295.995   12.541  295.889   12.537 0.1063232 17.73296 
1 1 1   -8   -8    5 o   18.025   7.2632  116.453  326.295   84.576  493.194  141.268  435.142   21.097   8.7624   20.621   8.3600 0.4754696 12.11072 
1 1 1   -8   -8    6 o  171.549   5.9417 23936.82  1651.80 23931.18  2324.64 23942.57  2347.51  171.206   8.3788  171.234   8.4599 -0.2812195E-01 11.90685 
1 1 1   -8   -8    7 f  137.519   5.0791 15369.08  1131.89 15267.27  1592.88 15472.92  1608.70  136.669   7.2177  137.585   7.2407 -0.9160614 10.22367 
1 1 1   -8   -8    8 o  248.672   10.941 50854.21  4408.85 47352.36  6289.55 54237.30  6181.96  237.249   16.461  254.740   15.042 -17.49060 22.29850 
1 1 1   -8   -8    9 o   27.125   8.8559  580.336  447.630  367.938  929.772  644.421  510.714   30.507   12.272   28.684   9.4640 1.822626 15.49720 
1 1 1   -8   -8   10 o  135.185   7.2318 14966.78  1578.53 18518.95  2210.15 11268.01  2255.30  149.964   9.1381  116.035   12.175 33.92937 15.22309 
1 1 1   -8   -8   11 o   63.413   3.9816  3279.63  407.079  2714.53  507.324  4301.23  682.123   57.474   5.5147   72.417   5.8628 -14.94315 8.048883 
1 1 1   -8   -8   12 o   59.302   4.5757  2877.21  436.327  3051.22  549.867  2581.35  716.991   60.934   5.6322   55.526   8.2163 5.408390 9.961422 
1 1 1   -8   -8   13 o   98.528   5.6136  7938.15  892.603  8205.80  1431.77  7767.98  1141.61   99.490   8.9772   97.156   7.3043 2.334267 11.57337 
1 1 1   -8   -8   14 o   96.565   7.2206  7675.61  1121.75  8356.14  1468.06  6720.84  1738.90  100.326   9.1297   88.943   12.402 11.38322 15.39990 
1 1 1   -8   -8   16 o   76.553   6.5805  4833.76  808.412  4987.17  1155.19  4686.52  1131.71   77.066   9.4477   74.638   9.5776 2.428497 13.45320 
1 1 1   -8   -8   17 o   24.735   10.385   92.620  703.839   0.0000   0.0000   92.620  703.839  ?   ?    24.735   10.385 0.000000 10.38515 
1 1 1   -8   -8   18 f   25.448   11.092 -134.9662  859.534   0.0000   0.0000 -134.9662  859.534  ?   ?    25.448   11.092 0.000000 11.09196 
1 1 1   -8   -8   19 o   83.440   6.1519  5719.44  825.978  5996.90  925.196  4629.98  1833.34   85.335   6.7453   72.240   16.075 13.09541 17.43280 
1 1 1   -8   -8   20 o  154.697   7.8690 19795.13  1966.18 19795.13  1966.18   0.0000   0.0000  154.697   7.8690  ?   ?  0.000000 7.868994 
1 1 1   -8   -8   21 o  154.361   7.2593 19614.18  1815.89 18473.57  2592.81 20712.24  2543.99  148.007   10.887  157.212   10.038 -9.205856 14.80806 
1 1 1   -8   -8   22 o   77.310   15.019  5421.64  1813.84  5421.64  1813.84   0.0000   0.0000   77.310   15.019  ?   ?  0.000000 15.01920 
1 1 1   -8   -8   23 o   94.862   6.5440  7437.84  999.833  7120.75  2190.09  7521.33  1123.77   88.819   15.795   95.154   7.3446 -6.335068 17.41891 
1 1 1   -8   -7    2 o  178.541   8.1076 25961.88  2345.79 22465.84  3182.29 30122.04  3471.42  165.168   11.971  191.544   11.233 -26.37593 16.41553 
1 1 1   -8   -7    3 o  158.686   8.2557 20567.17  2115.65 25359.55  2941.00 15427.46  3045.71  175.874   10.365  136.260   13.992 39.61385 17.41265 
1 1 1   -8   -7    4 o  212.773   9.6774 36958.00  3336.81 39632.56  4660.97 34146.05  4779.18  219.263   13.179  203.053   14.622 16.20947 19.68454 
1 1 1   -8   -7    5 o  161.886   8.2682 21410.53  2161.86 23021.87  2969.27 19592.78  3153.72  167.366   11.009  153.954   12.756 13.41232 16.84973 
1 1 1   -8   -7    6 o  119.526   6.9619 11664.46  1342.65 11233.18  1781.72 12231.21  2042.44  116.903   9.4868  121.841   10.445 -4.938065 14.11044 
1 1 1   -8   -7    7 o  199.997   8.7793 32649.53  2845.37 36352.18  4112.61 29249.79  3940.80  209.996   12.137  188.047   13.012 21.94902 17.79358 
1 1 1   -8   -7    8 o   78.791   5.5593  5071.45  705.271  5123.41  1241.17  5046.68  857.088   78.496   9.9830   78.437   6.8105 0.5883789E-01 12.08486 
1 1 1   -8   -7    9 o  135.622   7.3714 15041.37  1613.99   0.0000   0.0000 15041.37  1613.99  ?   ?   135.622   7.3714 0.000000 7.371407 
1 1 1   -8   -7   10 o  232.760   10.100 44482.74  3809.57 45639.66  5359.00 43300.83  5416.56  233.873   14.207  227.514   14.771 6.359131 20.49474 
1 1 1   -8   -7   11 o  176.429   8.3192 25480.51  2378.53 27573.45  3334.92 23313.59  3393.34  182.408   11.338  167.220   12.615 15.18831 16.96157 
1 1 1   -8   -7   12 o   58.941   4.3208  2838.67  409.820  2690.95  518.610  3084.30  668.752   57.199   5.6696   61.079   6.8760 -3.880295 8.912014 
1 1 1   -8   -7   13 o  170.063   5.7702 23577.75  1590.21 24393.60  2206.99 22696.86  2293.28  172.522   7.8941  166.040   8.5520 6.482239 11.63841 
1 1 1   -8   -7   14 o  214.664   6.7715 37668.25  2355.60 38907.91  3283.10 36353.01  3381.72  217.316   9.3226  209.820   9.9457 7.495331 13.63185 
1 1 1   -8   -7   15 o   51.231   8.5808  2214.92  687.193  2145.91  811.593  2389.71  1291.63   50.030   10.352   52.359   14.648 -2.328545 17.93643 
1 1 1   -8   -7   16 f   91.212   13.261  7146.17  1902.73   0.0000   0.0000  7146.17  1902.73  ?   ?    91.212   13.261 0.000000 13.26114 
1 1 1   -8   -7   17 o   56.121   5.8033  2600.28  520.166  2600.28  520.166   0.0000   0.0000   56.121   5.8033  ?   ?  0.000000 5.803336 
1 1 1   -8   -7   19 o  102.467   12.302  8882.82  2001.93   0.0000   0.0000  8882.82  2001.93  ?   ?   102.467   12.302 0.000000 12.30212 
1 1 1   -8   -7   20 o  170.632   7.8968 23992.12  2183.59 20659.68  2937.24 28109.24  3264.79  156.415   11.672  182.927   11.065 -26.51239 16.08354 
1 1 1   -8   -7   21 o  100.451   7.2755  8346.97  1176.30  8346.97  1176.30   0.0000   0.0000  100.451   7.2755  ?   ?  0.000000 7.275453 
1 1 1   -8   -7   22 o  135.358   12.296 15768.60  2667.78 15768.60  2667.78   0.0000   0.0000  135.358   12.296  ?   ?  0.000000 12.29626 
1 1 1   -8   -7   23 o   83.477   5.9615  5757.30  801.147  6556.40  1760.65  5548.64  899.684   86.223   13.005   81.687   6.8599 4.535873 14.70333 
1 1 1   -8   -7   24 o  110.798   7.5161 10192.53  1341.54  8969.73  1616.45 12898.76  2404.74  103.034   9.7991  122.377   12.292 -19.34267 15.71995 
1 1 1   -8   -6    1 o  308.750   8.9173 77655.93  4461.65 78100.28  6302.88 77209.63  6316.61  308.810   12.595  307.018   12.696 1.792236 17.88339 
1 1 1   -8   -6    2 o  310.431   10.394 78649.26  5228.61 78978.67  6397.26 77986.43  9074.54  310.527   12.713  306.278   18.368 4.249084 22.33830 
1 1 1   -8   -6    3 o   87.866   5.1527  6288.20  730.479  6445.45  1035.54  6132.46  1030.59   88.738   7.2648   86.522   7.4221 2.216469 10.38578 
1 1 1   -8   -6    4 o  491.493   13.682 198234.50 10897.02 197420.80 15408.04 199048.70 15413.40  487.312   19.511  489.365   19.436 -2.052582 27.53996 
1 1 1   -8   -6    5 o   64.154   6.8500  3383.52  701.130  2852.74  867.851  4381.02  1189.71   58.415   9.4938   72.531   10.421 -14.11645 14.09727 
1 1 1   -8   -6    6 o  410.951   24.092 143143.41 15974.22 143143.41 15974.22   0.0000   0.0000  410.951   24.092  ?   ?  0.000000 24.09216 
1 1 1   -8   -6    7 o  573.149   23.485 277963.09 21812.76 292192.50 30815.63 263673.91 30880.28  574.860   33.221  543.143   35.275 31.71674 48.45564 
1 1 1   -8   -6    8 o  248.476   10.762 50543.65  4333.46 51754.89  6069.77 49284.42  6188.85  249.785   15.066  243.460   15.771 6.325317 21.81068 
1 1 1   -8   -6    9 o  217.814   6.8872 38626.17  2430.98 41456.38  3410.20 35702.03  3466.33  225.199   9.3445  208.802   10.244 16.39795 13.86595 
1 1 1   -8   -6   10 o   25.489   6.0311  549.854  245.232  675.681  292.210  250.142  450.983   28.249   6.5161   22.295   8.6781 5.954044 10.85214 
1 1 1   -8   -6   11 o  216.146   9.5800 38310.99  3355.60 40500.05  4721.07 36075.96  4770.39  220.666   13.264  207.804   14.252 12.86189 19.46926 
1 1 1   -8   -6   12 o  166.432   7.9584 22660.23  2146.44 24047.93  3006.86 21218.33  3065.02  170.397   10.947  159.688   11.930 10.70982 16.19177 
1 1 1   -8   -6   13 o   63.808   4.2277  3323.60  434.678  2981.71  560.562  3839.22  688.403   60.210   5.8176   68.317   6.2887 -8.107128 8.566922 
1 1 1   -8   -6   14 o  103.517   4.7544  8719.99  797.559  9270.84  1065.93  8019.35  1202.15  106.398   6.2091   98.665   7.5765 7.733170 9.795761 
1 1 1   -8   -6   15 o   75.661   4.6694  4676.16  569.725  5160.12  733.751  3941.44  904.079   79.337   5.7460   68.802   8.2746 10.53552 10.07405 
1 1 1   -8   -6   16 o   45.395   16.118  1583.35  1488.15   0.0000   0.0000  1583.35  1488.15  ?   ?    45.395   16.118 0.000000 16.11832 
1 1 1   -8   -6   17 o   95.243   5.4822  7430.33  842.561  6903.17  1541.82  7654.78  1006.07   90.407   10.734   96.473   6.4728 -6.066101 12.53426 
1 1 1   -8   -6   18 o   61.838   5.5812  3146.23  553.267  3027.51  634.455  3523.06  1130.40   60.469   6.5808   64.108   11.293 -3.639000 13.07092 
1 1 1   -8   -6   19 o   58.496   12.613  2965.28  1160.51   0.0000   0.0000  2965.28  1160.51  ?   ?    58.496   12.613 0.000000 12.61349 
1 1 1   -8   -6   20 o  157.850   8.2961 20585.29  2114.70   0.0000   0.0000 20585.29  2114.70  ?   ?   157.850   8.2961 0.000000 8.296069 
1 1 1   -8   -6   21 o   66.206   7.1825  3649.25  758.248  4444.24  951.284  2264.18  1255.64   72.865   8.1987   50.516   14.548 22.34969 16.69939 
1 1 1   -8   -6   22 o   78.547   13.541  5431.50  1661.33  5431.50  1661.33   0.0000   0.0000   78.547   13.541  ?   ?  0.000000 13.54075 
1 1 1   -8   -6   23 f   86.857   8.6442  6369.92  1200.55   0.0000   0.0000  6369.92  1200.55  ?   ?    86.857   8.6442 0.000000 8.644182 
1 1 1   -8   -6   24 o   41.764   7.0326  1476.12  459.055  1310.62  647.970  1642.89  650.441   38.782   10.181   43.522   9.4898 -4.739735 13.91786 
1 1 1   -8   -5    1 o  397.703   11.305 129156.20  7285.74 131649.09 10308.69 126668.30 10298.49  400.011   15.903  392.259   16.201 7.752838 22.70193 
1 1 1   -8   -5    2 o  237.239   7.2389 45748.59  2783.03 46714.37  3942.13 44789.00  3929.49  239.363   10.163  234.351   10.347 5.011337 14.50327 
1 1 1   -8   -5    3 o  119.258   5.1389 11542.49  993.145 11846.61  1395.42 11230.30  1413.80  120.515   7.1776  117.293   7.4770 3.221558 10.36455 
1 1 1   -8   -5    4 o  293.096   8.3432 69906.55  3962.79 67305.85  5596.98 72520.76  5611.50  286.926   12.037  297.924   11.623 -10.99802 16.73286 
1 1 1   -8   -5    5 o  131.630   5.2341 14063.46  1116.48 13359.53  1561.85 14799.06  1596.60  127.950   7.5662  134.716   7.3411 -6.766457 10.54225 
1 1 1   -8   -5    6 o  300.370   8.5214 73457.27  4147.84 73551.76  5861.20 73362.48  5870.68  299.840   12.063  299.445   12.098 0.3944702 17.08418 
1 1 1   -8   -5    7 o  373.664   15.086 114955.70  9134.88 112749.70 12879.57 117188.70 12958.14  366.338   21.794  373.685   21.489 -7.346893 30.60604 
1 1 1   -8   -5    8 o  172.458   8.2180 24224.82  2296.70 24247.12  3185.27 24200.68  3314.65  171.734   11.512  171.461   12.005 0.2727661 16.63282 
1 1 1   -8   -5    9 o  258.516   11.134 54744.62  4664.40 58294.91  6564.27 51123.84  6629.12  265.061   15.348  247.664   16.613 17.39738 22.61773 
1 1 1   -8   -5   10 o  134.887   5.0323 14780.70  1100.00 15744.58  1526.59 13739.81  1586.41  139.068   6.7739  129.618   7.5856 9.450348 10.16991 
1 1 1   -8   -5   11 o  302.744   12.611 75672.25  6187.17 77096.06  8725.27 74232.19  8774.89  302.278   17.892  296.278   18.367 5.999756 25.64082 
1 1 1   -8   -5   12 f  144.463   7.3552 17080.24  1716.21 18778.40  2401.89 15308.90  2453.10  150.905   9.8763  135.824   11.246 15.08144 14.96732 
1 1 1   -8   -5   13 o  199.991   6.4755 32629.18  2098.66 33348.30  2922.14 31863.13  3015.98  201.562   8.9462  196.875   9.4533 4.687210 13.01531 
1 1 1   -8   -5   14 o   76.284   4.0448  4742.57  498.226  3780.56  587.984  7191.88  938.205   67.914   5.3867   93.675   6.2157 -25.76086 8.225082 
1 1 1   -8   -5   15 o  170.452   8.2493 23859.00  2278.64 21889.93  3271.76 25713.74  3175.36  161.395   12.609  175.636   11.215 -14.24057 16.87525 
1 1 1   -8   -5   16 o  178.787   12.246 26848.18  3526.58 26848.18  3526.58   0.0000   0.0000  178.787   12.246  ?   ?  0.000000 12.24578 
1 1 1   -8   -5   17 o  125.137   9.4980 13041.68  1911.72   0.0000   0.0000 13041.68  1911.72  ?   ?   125.137   9.4980 0.000000 9.498032 
1 1 1   -8   -5   18 o  154.463   5.4143 19477.77  1355.26 19629.94  1913.60 19324.65  1919.66  154.492   7.6434  153.063   7.7647 1.428864 10.89550 
1 1 1   -8   -5   19 o  135.672   7.4658 15135.71  1635.12 16298.03  2230.33 13785.03  2404.27  140.044   9.8912  128.086   11.713 11.95821 15.33056 
1 1 1   -8   -5   20 o   34.627   7.1751  1018.64  389.387  901.681  645.621  1085.52  488.168   33.218   10.617   35.601   8.5656 -2.383476 13.64183 
1 1 1   -8   -5   21 o  138.186   7.8138 15818.23  1742.61   0.0000   0.0000 15818.23  1742.61  ?   ?   138.186   7.8138 0.000000 7.813799 
1 1 1   -8   -5   22 o  118.189   9.5075 11722.58  1805.55   0.0000   0.0000 11722.58  1805.55  ?   ?   118.189   9.5075 0.000000 9.507480 
1 1 1   -8   -5   23 o   62.365   14.898  3584.27  1485.03  3584.27  1485.03   0.0000   0.0000   62.365   14.898  ?   ?  0.000000 14.89818 
1 1 1   -8   -5   24 o   59.740   7.6439  3000.77  723.036  3028.18  1611.31  2993.85  809.065   57.337   16.471   59.372   8.6642 -2.035336 18.61075 
1 1 1   -8   -4    1 o   72.162   6.8593  4268.60  792.489  4131.56  1265.84  4356.94  1016.30   70.246   11.519   72.643   8.8138 -2.396675 14.50434 
1 1 1   -8   -4    2 o  396.477   15.830 129187.20 10171.11 132936.59 14412.50 125467.30 14355.90  398.819   22.391  387.100   22.988 11.71829 32.09047 
1 1 1   -8   -4    3 o  216.559   6.7851 38099.77  2381.15 39122.86  3366.12 37075.05  3368.78  219.173   9.4773  213.328   9.7447 5.844421 13.59334 
1 1 1   -8   -4    4 o  459.486   12.889 172721.91  9597.29 171521.41 13570.17 173923.20 13575.08  455.640   18.378  458.878   18.255 -3.238068 25.90408 
1 1 1   -8   -4    5 o  112.993   4.7831 10359.02  875.815 10480.01  1217.52 10229.27  1260.79  113.384   6.6554  111.981   6.9825 1.403374 9.646235 
1 1 1   -8   -4    6 o  436.039   14.028 155942.00  9912.32 150742.59 17143.78 158553.09 12148.88  422.425   25.158  438.388   17.101 -15.96292 30.41974 
1 1 1   -8   -4    7 o  390.117   10.492 124209.40  6633.14 120572.10  9358.17 127882.00  9403.36  382.896   15.082  394.474   14.710 -11.57791 21.06754 
1 1 1   -8   -4    8 o  205.625   9.3688 34472.86  3121.87 40441.75  4393.34 28384.84  4436.97  221.899   12.265  185.139   14.915 36.75964 19.31057 
1 1 1   -8   -4    9 o  479.300   18.994 191494.41 14752.80 180380.20 20818.05 202706.41 20909.46  456.794   28.262  485.992   26.651 -29.19812 38.84619 
1 1 1   -8   -4   10 o  107.066   6.3963  9356.54  1104.70  7390.14  1445.45 12118.08  1712.95   94.630   9.5567  121.551   8.7548 -26.92086 12.96064 
1 1 1   -8   -4   11 o  102.694   4.2246  8561.89  703.047  7629.15  942.576  9731.48  1055.49   96.652   6.0484  109.213   5.9866 -12.56116 8.510153 
1 1 1   -8   -4   12 o  307.676   12.552 78274.98  6258.33 74059.01  8816.14 82557.54  8885.50  295.310   18.516  312.519   17.617 -17.20901 25.55752 
1 1 1   -8   -4   13 o   92.325   5.6756  6966.79  845.035  5849.46  1138.76  8336.07  1260.63   84.089   8.4721  100.666   7.7883 -16.57703 11.50801 
1 1 1   -8   -4   14 o   82.660   4.9578  5580.56  661.044  5638.05  795.498  5452.28  1188.28   82.941   5.9582   80.911   9.2277 2.029640 10.98412 
1 1 1   -8   -4   15 o   74.277   4.7689  4508.74  570.983  4071.54  715.327  5276.42  947.884   70.326   6.3450   79.931   7.4018 -9.605148 9.749180 
1 1 1   -8   -4   16 o  140.513   10.123 16422.88  2289.57   0.0000   0.0000 16422.88  2289.57  ?   ?   140.513   10.123 0.000000 10.12278 
1 1 1   -8   -4   17 o  166.979   7.9866 22943.21  2161.14 23325.23  3122.72 22592.05  2993.97  166.571   11.642  164.078   11.330 2.493576 16.24460 
1 1 1   -8   -4   18 f  146.074   5.7564 17442.37  1362.64 16256.18  2302.24 18081.97  1690.55  139.344   10.268  148.407   7.0294 -9.063629 12.44348 
1 1 1   -8   -4   19 o  100.778   6.9234  8355.87  1123.82  9270.73  1479.90  7109.61  1727.27  105.724   8.7154   91.522   11.930 14.20155 14.77412 
1 1 1   -8   -4   20 o   98.861   4.5133  7955.56  723.065  8523.91  1023.23  7388.67  1021.91  101.936   6.2241   94.784   6.6961 7.151909 9.142049 
1 1 1   -8   -4   21 o  159.172   5.7030 20737.39  1471.06 19787.46  2077.20 21693.17  2083.59  154.395   8.3330  162.038   7.9349 -7.642700 11.50653 
1 1 1   -8   -4   22 o  111.558   7.0410 10286.78  1266.36 12146.88  2109.84  9239.29  1583.27  119.635   11.006  104.882   9.4157 14.75344 14.48409 
1 1 1   -8   -4   23 o   78.042   8.5985  5153.87  1069.40   0.0000   0.0000  5153.87  1069.40  ?   ?    78.042   8.5985 0.000000 8.598466 
1 1 1   -8   -4   24 o  114.307   6.4573 10796.24  1191.23 10480.83  1376.91 11734.85  2375.23  112.194   7.6184  116.001   12.851 -3.806572 14.93975 
1 1 1   -8   -3    1 o   73.461   9.2825  4462.00  1080.38  4462.00  1080.38   0.0000   0.0000   73.461   9.2825  ?   ?  0.000000 9.282548 
1 1 1   -8   -3    2 o  159.158   7.5567 20588.96  1949.03 21532.02  2800.79 19703.48  2713.94  162.159   10.719  155.067   10.869 7.092102 15.26493 
1 1 1   -8   -3    3 o  141.538   6.8479 16274.08  1570.68 18835.47  2289.69 13997.48  2158.66  151.817   9.3523  130.658   10.278 21.15919 13.89624 
1 1 1   -8   -3    4 o  397.620   16.052 129956.20 10343.19 126944.50 14650.01 132949.41 14605.06  389.280   23.331  398.756   22.695 -9.476288 32.54849 
1 1 1   -8   -3    5 o  135.195   5.1108 14832.03  1119.72 18203.68  1562.72 11274.67  1605.18  149.709   6.4413  117.415   8.4935 32.29454 10.65975 
1 1 1   -8   -3    6 o  166.659   5.7774 22549.93  1560.34 26265.19  2190.88 18725.75  2222.77  179.741   7.5217  151.380   9.1032 28.36159 11.80865 
1 1 1   -8   -3    7 o  530.068   14.603 230718.59 12544.16 223596.41 17721.39 237871.00 17758.91  518.098   21.107  534.800   20.491 -16.70190 29.41774 
1 1 1   -8   -3    8 o  247.794   7.5223 49942.07  3020.62 51797.47  4251.67 48051.10  4292.22  251.914   10.415  242.545   10.920 9.368973 15.09039 
1 1 1   -8   -3    9 o   66.930   6.6242  3676.86  709.038  3032.68  886.719  4819.05  1180.73   60.281   9.3824   76.237   9.7829 -15.95584 13.55489 
1 1 1   -8   -3   10 o  210.418   9.7104 36169.93  3311.12 45974.59  4656.83 26144.83  4708.88  236.371   12.199  176.788   16.632 59.58340 20.62620 
1 1 1   -8   -3   11 o  360.598   10.362 106544.60  6055.07 105313.00  8564.70 107775.40  8561.63  356.436   14.828  360.677   14.648 -4.240723 20.84295 
1 1 1   -8   -3   12 f   30.513   9.8731  741.056  556.968   0.0000   0.0000  741.056  556.968  ?   ?    30.513   9.8731 0.000000 9.873069 
1 1 1   -8   -3   14 o  109.694   5.2102  9796.50  926.169  9040.89  1142.35 11245.92  1582.16  104.997   6.7496  116.789   8.4161 -11.79218 10.78830 
1 1 1   -8   -3   15 o   76.334   4.2248  4752.57  520.584  4367.13  740.298  5129.63  732.203   72.854   6.3334   79.100   5.7515 -6.245453 8.555254 
1 1 1   -8   -3   16 o   96.561   5.9836  7641.02  931.703  8949.46  1415.36  6640.46  1237.69  103.975   8.4738   89.423   8.6490 14.55250 12.10829 
1 1 1   -8   -3   17 o  105.415   9.7628  9285.77  1648.83  9285.77  1648.83   0.0000   0.0000  105.415   9.7628  ?   ?  0.000000 9.762843 
1 1 1   -8   -3   18 o   50.710   5.1691  2120.21  418.845  2013.99  662.769  2190.84  540.445   48.653   8.7268   51.273   6.6618 -2.619728 10.97889 
1 1 1   -8   -3   19 o  213.429   9.7788 37744.98  3382.17 39306.55  4703.42 36072.89  4867.01  215.249   13.553  205.345   14.724 9.903671 20.01181 
1 1 1   -8   -3   20 o   84.268   5.2293  5811.22  710.579  8790.81  1463.52  4892.17  812.813  102.889   8.8641   77.055   6.5721 25.83347 11.03473 
1 1 1   -8   -3   21 o  141.145   5.3484 16286.66  1223.34 16052.63  1734.62 16518.23  1725.54  139.258   7.7167  141.328   7.5617 -2.070236 10.80398 
1 1 1   -8   -3   22 o   59.821   7.3693  2994.26  699.283  4645.46  1455.52  2498.77  797.330   72.835   12.799   54.006   9.4549 18.82858 15.91244 
1 1 1   -8   -3   23 o   94.442   7.0664  7429.85  1073.64  8653.18  1874.07  6832.19  1309.91   99.643   11.838   89.723   9.1366 9.919952 14.95354 
1 1 1   -8   -2    1 o  176.472   8.2026 25323.63  2345.77 25323.63  2345.77   0.0000   0.0000  176.472   8.2026  ?   ?  0.000000 8.202632 
1 1 1   -8   -2    2 o  203.277   12.924 33911.90  4235.23 33911.90  4235.23   0.0000   0.0000  203.277   12.924  ?   ?  0.000000 12.92392 
1 1 1   -8   -2    3 o  316.687   10.539 81748.59  5408.46 79335.45  6614.95 86614.69  9393.43  311.472   13.105  323.668   17.980 -12.19608 22.24910 
1 1 1   -8   -2    4 o  239.668   14.558 47250.48  5627.50   0.0000   0.0000 47250.48  5627.50  ?   ?   239.668   14.558 0.000000 14.55835 
1 1 1   -8   -2    5 o  373.376   15.159 114422.90  9171.98 121096.80 12960.23 107726.50 12982.08  381.315   21.055  358.926   22.432 22.38855 30.76542 
1 1 1   -8   -2    6 o  249.107   7.2065 50433.23  2909.15 48553.00  4096.19 52346.83  4132.36  244.026   10.358  253.425   10.062 -9.399078 14.44097 
1 1 1   -8   -2    7 o  316.239   8.9824 81433.55  4603.24 80598.32  6490.68 82278.79  6529.42  313.825   12.763  317.094   12.707 -3.268494 18.00968 
1 1 1   -8   -2    8 o  130.752   5.1971 13876.98  1101.19 16665.95  1529.10 10872.16  1587.17  143.212   6.5887  115.244   8.5597 27.96771 10.80186 
1 1 1   -8   -2    9 o  270.697   16.293 60724.64  7114.16 60724.64  7114.16   0.0000   0.0000  270.697   16.293  ?   ?  0.000000 16.29340 
1 1 1   -8   -2   10 o  257.079   11.086 54103.24  4618.30 45848.78  6545.90 62284.29  6516.72  234.331   17.361  274.396   14.709 -40.06485 22.75453 
1 1 1   -8   -2   11 o  271.033   7.9798 59905.88  3504.84 61380.68  4957.80 58432.51  4955.39  273.502   11.186  266.769   11.463 6.732941 16.01620 
1 1 1   -8   -2   12 o  204.274   6.1545 33967.43  2037.35 33152.24  2881.33 34782.52  2881.15  201.317   8.8320  206.254   8.6200 -4.936783 12.34133 
1 1 1   -8   -2   13 o  123.789   6.7573 12536.24  1350.42 13331.79  1874.79 11678.42  1946.80  127.170   9.1586  118.725   10.218 8.444855 13.72191 
1 1 1   -8   -2   14 o   81.629   4.1108  5428.76  542.040  5681.86  774.191  5185.40  759.152   83.299   5.7708   79.534   5.9328 3.765182 8.276481 
1 1 1   -8   -2   15 o   95.462   4.2930  7411.48  664.115  7023.92  940.880  7796.29  937.528   92.523   6.3129   97.563   5.9584 -5.039902 8.680767 
1 1 1   -8   -2   16 o   88.440   6.0272  6416.24  858.668  6638.94  1302.56  6245.08  1141.92   89.276   9.1319   86.790   8.2170 2.486832 12.28455 
1 1 1   -8   -2   17 o   95.562   5.7749  7486.87  890.099  9966.25  1388.53  5757.31  1159.72  109.803   7.8553   83.080   8.7452 26.72328 11.75522 
1 1 1   -8   -2   18 o  116.416   5.1219 11062.63  966.275 10586.76  1609.62 11330.75  1208.20  112.730   8.8830  117.415   6.3737 -4.684914 10.93301 
1 1 1   -8   -2   19 o  108.043   6.7674  9600.69  1178.90  9307.92  1558.50  9992.27  1802.40  105.717   9.1886  109.190   10.308 -3.472900 13.80900 
1 1 1   -8   -2   20 o  128.046   5.9111 13392.53  1226.58 13906.39  2199.07 13160.47  1477.81  128.931   10.620  126.480   7.2402 2.450996 12.85285 
1 1 1   -8   -2   21 o   37.053   6.8537  1163.75  396.380  1032.46  563.429  1292.41  557.745   34.661   9.6665   38.683   9.0571 -4.021637 13.24655 
1 1 1   -8   -2   22 o  262.885   11.867 58729.80  5055.69 56384.97  7271.06 60924.50  7034.45  249.564   18.102  261.498   16.687 -11.93387 24.61972 
1 1 1   -8   -2   23 o  114.779   5.0859 10805.09  945.982 10668.28  1366.06 10931.15  1311.27  113.023   7.5010  114.590   7.0963 -1.566994 10.32578 
1 1 1   -8   -2   24 o   31.384   12.912  378.825  1057.03   0.0000   0.0000  378.825  1057.03  ?   ?    31.384   12.912 0.000000 12.91211 
1 1 1   -8   -1    2 o  375.882   15.034 115845.30  9157.61 122118.00 12964.20 109598.50 12937.48  383.272   20.952  362.503   22.129 20.76883 30.47462 
1 1 1   -8   -1    3 o  273.986   16.295 61894.73  7202.36 61894.73  7202.36   0.0000   0.0000  273.986   16.295  ?   ?  0.000000 16.29494 
1 1 1   -8   -1    4 o  307.145   12.677 77107.63  6309.72 77107.63  6309.72   0.0000   0.0000  307.145   12.677  ?   ?  0.000000 12.67684 
1 1 1   -8   -1    5 o  415.368   16.438 141911.59 11064.48 136378.41 15631.11 147468.20 15664.01  403.138   24.036  419.796   23.115 -16.65781 33.34668 
1 1 1   -8   -1    6 f  116.072   6.3111 10974.00  1182.64 10981.34  1653.61 10966.32  1692.06  115.815   8.8783  115.706   9.0975 0.1097183 12.71176 
1 1 1   -8   -1    7 o  475.207   13.372 184973.91 10297.78 181956.70 14563.67 187990.70 14562.85  468.648   19.176  476.527   18.858 -7.879547 26.89558 
1 1 1   -8   -1    8 o  370.851   10.573 112256.50  6354.18 113079.00  8987.61 111434.60  8984.72  370.854   14.955  368.109   15.062 2.744537 21.22506 
1 1 1   -8   -1    9 o  108.962   4.2561  9632.70  751.524 12652.75  1371.90  8337.89  898.295  124.568   6.8221  101.182   5.4991 23.38583 8.762487 
1 1 1   -8   -1   10 o  112.226   6.5007 10275.00  1177.18  8079.71  1686.24 12361.98  1644.12   98.824   10.700  122.888   8.3047 -24.06350 13.54483 
1 1 1   -8   -1   11 o  309.269   10.337 78341.85  5180.66 81419.66  8999.19 76816.24  6335.85  311.492   17.903  305.367   12.803 6.124817 22.01026 
1 1 1   -8   -1   12 o   63.979   3.6717  3333.10  379.084  3365.00  541.864  3302.52  530.527   64.121   5.2611   63.526   5.1990 0.5944290 7.396556 
1 1 1   -8   -1   13 o  200.391   8.3876 32879.55  2723.78 27457.09  3803.56 38587.35  3902.35  181.365   13.028  215.942   11.190 -34.57767 17.17405 
1 1 1   -8   -1   14 o   57.270   4.6233  2684.94  425.419  2931.17  801.131  2588.24  502.054   59.160   8.6089   56.086   5.5986 3.073933 10.26930 
1 1 1   -8   -1   15 o  177.985   5.9418 25855.81  1713.80 26294.93  2429.49 25420.88  2417.90  178.848   8.3825  175.819   8.4863 3.029022 11.92826 
1 1 1   -8   -1   16 o  138.559   6.4913 15701.16  1457.55 20270.17  2165.92 11919.53  1970.48  156.676   8.5631  119.487   10.276 37.18901 13.37653 
1 1 1   -8   -1   18 o   67.664   4.1654  3742.23  454.515  3851.20  628.055  3622.40  658.594   68.387   5.7197   66.213   6.2105 2.173767 8.443075 
1 1 1   -8   -1   19 o  104.309   6.8228  8954.64  1146.94  8402.54  1473.27  9804.02  1827.37  100.403   9.1555  108.036   10.573 -7.632538 13.98625 
1 1 1   -8   -1   20 o  113.855   4.7975 10561.71  885.167 10381.16  1224.75 10759.15  1280.76  112.377   6.7568  114.366   6.9434 -1.989334 9.688387 
1 1 1   -8   -1   21 o   97.599   5.5538  7823.07  874.769  9434.00  1711.57  7253.50  1017.73  105.656   10.120   93.664   6.7503 11.99147 12.16499 
1 1 1   -8   -1   22 o   96.563   7.0632  7729.54  1097.60  8535.74  1851.13  7292.41  1363.06   99.641   11.686   93.067   9.1563 6.573395 14.84601 
1 1 1   -8   -1   23 f   59.343   4.9970  2908.55  476.072  3176.13  703.472  2682.46  646.646   61.433   7.2029   56.380   7.2452 5.053387 10.21642 
1 1 1   -8   -1   24 o   42.624   9.1277  1579.35  611.465  1838.11  727.277  955.328  1129.40   45.799   10.073   36.772   13.879 9.027477 17.14880 
1 1 1   -8    0    1 o  200.694   8.8564 32769.86  2880.38 38662.90  4071.94 26867.94  4075.00  217.373   11.601  180.641   14.031 36.73209 18.20583 
1 1 1   -8    0    2 o  306.948   18.070 77910.70  8948.91   0.0000   0.0000 77910.70  8948.91  ?   ?   306.948   18.070 0.000000 18.07049 
1 1 1   -8    0    3 o  379.742   22.046 120248.00 13508.04   0.0000   0.0000 120248.00 13508.04  ?   ?   379.742   22.046 0.000000 22.04555 
1 1 1   -8    0    4 o  390.188   15.345 124947.30  9702.67 124947.30  9702.67   0.0000   0.0000  390.188   15.345  ?   ?  0.000000 15.34482 
1 1 1   -8    0    5 o   87.835   7.8971  6323.28  1112.05  6323.28  1112.05   0.0000   0.0000   87.835   7.8971  ?   ?  0.000000 7.897103 
1 1 1   -8    0    6 o  338.613   13.247 93861.53  7268.89 83432.73 10257.46 104381.50 10302.20  316.561   20.099  355.142   17.959 -38.58112 26.95395 
1 1 1   -8    0    7 o  255.750   8.5521 53237.30  3544.42 53194.61  4346.21 53322.07  6124.47  255.356   10.503  254.367   14.923 0.9884186 18.24846 
1 1 1   -8    0    8 o  147.361   5.6627 17632.92  1352.27 18759.57  1667.07 15465.34  2312.31  151.927   6.7712  137.261   10.474 14.66521 12.47252 
1 1 1   -8    0    9 o  241.387   7.2635 47395.99  2841.30 48402.86  4021.03 46391.95  4015.38  243.480   10.191  238.332   10.397 5.148331 14.55833 
1 1 1   -8    0   10 o  391.349   15.730 126736.80  9975.84 129464.20 14133.12 124028.70 14082.95  390.811   22.409  382.167   22.844 8.644653 32.00074 
1 1 1   -8    0   11 o  169.687   7.6911 23475.51  2114.93 25777.33  3032.16 21294.69  2951.39  177.012   10.620  160.632   11.412 16.37996 15.58901 
1 1 1   -8    0   12 o  437.071   12.486 157870.41  8843.69 156992.80 12508.03 158747.70 12505.71  431.439   17.890  433.945   17.784 -2.505890 25.22517 
1 1 1   -8    0   13 o  122.903   6.5073 12353.42  1291.41 11421.48  1787.64 13370.64  1867.66  117.546   9.4648  127.326   9.1118 -9.779716 13.13800 
1 1 1   -8    0   14 o  143.535   5.0988 16774.53  1185.98 16703.62  1678.84 16845.18  1675.63  142.691   7.2846  143.307   7.2387 -0.6159973 10.26959 
1 1 1   -8    0   15 f   96.622   4.2599  7593.80  667.006  7685.03  952.093  7505.86  934.724   96.817   6.0996   95.684   6.0595 1.132523 8.597799 
1 1 1   -8    0   16 o   70.280   5.5505  4054.94  627.006  5483.70  1011.43  3163.14  799.076   81.352   7.7664   61.487   8.2257 19.86475 11.31279 
1 1 1   -8    0   18 o   55.290   4.7144  2511.00  418.370  2186.06  575.063  2876.38  609.794   51.086   7.1416   58.869   6.5004 -7.783600 9.657035 
1 1 1   -8    0   19 o  187.880   13.003 29927.05  3934.72   0.0000   0.0000 29927.05  3934.72  ?   ?   187.880   13.003 0.000000 13.00337 
1 1 1   -8    0   20 o  112.526   4.9358 10324.15  900.047 10789.33  1305.42  9902.64  1242.62  114.448   7.0732  109.638   7.0310 4.810478 9.973253 
1 1 1   -8    0   21 o  143.041   5.3210 16748.46  1233.41 17247.37  1766.45 16273.81  1722.98  144.217   7.5850  140.062   7.6197 4.154984 10.75143 
1 1 1   -8    0   22 o  104.467   9.1383  9187.65  1531.47   0.0000   0.0000  9187.65  1531.47  ?   ?   104.467   9.1383 0.000000 9.138284 
1 1 1   -8    0   23 o   43.451   6.1670  1589.48  422.052  1692.71  678.658  1524.38  538.948   43.816   9.8030   41.969   8.2184 1.847023 12.79222 
1 1 1   -8    0   24 o   28.740   10.383  604.700  620.213  698.306  700.095  263.307  1337.01   30.629   11.036   33.505   14.203 -2.876753 17.98684 
1 1 1   -8    1    1 o  423.749   12.100 146616.20  8309.33 160663.80 11747.04 132548.91 11755.29  442.173   16.394  401.017   18.089 41.15598 24.41248 
1 1 1   -8    1    2 o  246.009   10.454 49322.94  4167.67 52032.27  5883.16 46593.60  5904.85  251.603   14.490  237.824   15.404 13.77974 21.14848 
1 1 1   -8    1    3 o  178.525   11.718 26124.70  3371.13   0.0000   0.0000 26124.70  3371.13  ?   ?   178.525   11.718 0.000000 11.71760 
1 1 1   -8    1    4 o  351.069   20.423 102493.50 11568.90   0.0000   0.0000 102493.50 11568.90  ?   ?   351.069   20.423 0.000000 20.42322 
1 1 1   -8    1    5 o  162.711   6.1721 21498.38  1627.45 21708.55  1991.07 21075.33  2824.92  163.418   7.5185  160.363   10.936 3.054520 13.27086 
1 1 1   -8    1    6 o  229.865   14.009 43471.39  5193.44 43471.39  5193.44   0.0000   0.0000  229.865   14.009  ?   ?  0.000000 14.00889 
1 1 1   -8    1    7 f  124.698   9.2545 12736.37  1856.78 12736.37  1856.78   0.0000   0.0000  124.698   9.2545  ?   ?  0.000000 9.254510 
1 1 1   -8    1    8 o  200.493   6.3135 32660.13  2051.27 32383.26  2902.89 32936.25  2898.99  199.360   8.9854  201.066   8.8971 -1.705856 12.64500 
1 1 1   -8    1    9 o  110.063   4.0826  9828.14  728.177  9768.74  1033.59  9886.68  1026.05  109.502   5.8458  110.171   5.7671 -0.6689301 8.211756 
1 1 1   -8    1   10 o  243.130   9.6511 48303.06  3802.54 56986.29  5421.25 39893.91  5335.01  263.270   12.707  219.133   15.116 44.13654 19.74739 
1 1 1   -8    1   11 f  283.357   11.925 66093.18  5475.90 63555.80  7767.49 68600.21  7720.90  274.878   17.529  286.079   16.727 -11.20123 24.22926 
1 1 1   -8    1   12 o   73.308   3.9558  4376.36  468.207  4177.20  660.810  4577.13  663.488   71.411   5.7592   74.804   5.5121 -3.393234 7.971970 
1 1 1   -8    1   13 f  151.471   7.5352 18765.22  1849.61 23116.88  2604.25 14335.86  2627.40  167.358   9.6433  130.764   12.553 36.59395 15.82952 
1 1 1   -8    1   14 o  111.340   4.5527 10085.89  821.437  9906.62  1164.60 10263.38  1158.79  109.912   6.5685  111.911   6.4165 -1.998657 9.182388 
1 1 1   -8    1   15 o   76.582   4.5801  4791.07  565.796  5249.20  1045.01  4601.08  672.967   79.486   8.2322   74.893   5.5851 4.592934 9.948009 
1 1 1   -8    1   16 o  104.920   8.7109  9140.79  1467.68   0.0000   0.0000  9140.79  1467.68  ?   ?   104.920   8.7109 0.000000 8.710896 
1 1 1   -8    1   17 o  316.577   20.433 91014.48 10426.36   0.0000   0.0000 91014.48 10426.36  ?   ?   316.577   20.433 0.000000 20.43255 
1 1 1   -8    1   18 o  217.154   14.076 40615.39  4926.81 40615.39  4926.81   0.0000   0.0000  217.154   14.076  ?   ?  0.000000 14.07631 
1 1 1   -8    1   19 o   72.367   6.3953  4318.81  742.268  3656.24  954.969  5330.04  1179.76   65.892   9.1939   79.747   9.3039 -13.85564 13.08013 
1 1 1   -8    1   20 o   59.519   6.3193  2934.30  600.186  2314.89  776.367  3854.31  946.186   52.017   9.5624   67.692   8.8363 -15.67427 13.02003 
1 1 1   -8    1   21 f   98.985   7.8757  8175.23  1252.88  9088.12  1894.51  7465.65  1670.28  102.749   11.580   93.158   11.295 9.591164 16.17610 
1 1 1   -8    1   22 o   96.874   9.2805  7942.89  1439.09   0.0000   0.0000  7942.89  1439.09  ?   ?    96.874   9.2805 0.000000 9.280535 
1 1 1   -8    1   23 o  108.973   7.2160  9935.82  1267.09   0.0000   0.0000  9935.82  1267.09  ?   ?   108.973   7.2160 0.000000 7.216010 
1 1 1   -8    1   24 o   67.771   8.2449  3888.91  886.837  3344.36  1053.82  5210.55  1641.74   61.788   10.924   75.990   13.842 -14.20292 17.63334 
1 1 1   -8    2    1 o  156.094   5.2010 19770.73  1315.61 20196.20  1852.74 19338.00  1868.48  157.657   7.2518  154.257   7.4746 3.399521 10.41432 
1 1 1   -8    2    2 o  254.057   10.772 52626.70  4435.09   0.0000   0.0000 52626.70  4435.09  ?   ?   254.057   10.772 0.000000 10.77245 
1 1 1   -8    2    3 o  198.031   8.7457 31909.72  2806.63 30550.46  3977.61 33257.51  3960.79  192.892   12.797  201.411   12.193 -8.518311 17.67580 
1 1 1   -8    2    4 o  257.444   10.799 54058.60  4505.12 52693.03  6382.17 55414.82  6360.29  252.791   15.656  259.390   15.197 -6.598694 21.81935 
1 1 1   -8    2    5 o  186.167   8.1289 28191.92  2452.39   0.0000   0.0000 28191.92  2452.39  ?   ?   186.167   8.1289 0.000000 8.128892 
1 1 1   -8    2    6 o  362.623   21.133 109836.20 12364.92   0.0000   0.0000 109836.20 12364.92  ?   ?   362.623   21.133 0.000000 21.13325 
1 1 1   -8    2    7 o  190.303   12.108 29746.05  3714.45 29746.05  3714.45   0.0000   0.0000  190.303   12.108  ?   ?  0.000000 12.10753 
1 1 1   -8    2    8 o  199.462   8.5074 32406.65  2749.88 32406.65  2749.88   0.0000   0.0000  199.462   8.5074  ?   ?  0.000000 8.507398 
1 1 1   -8    2    9 o  105.631   3.9949  9052.72  683.841  8952.10  969.005  9152.56  965.201  104.814   5.7266  105.993   5.6396 -1.179214 8.037372 
1 1 1   -8    2   10 o  196.931   8.4658 31648.12  2701.70 35149.98  3856.43 28272.84  3786.09  206.597   11.565  184.898   12.713 21.69948 17.18651 
1 1 1   -8    2   11 o  240.852   7.3262 47311.04  2859.49 47929.00  4046.25 46694.50  4041.61  241.644   10.333  238.475   10.458 3.169678 14.70176 
1 1 1   -8    2   12 o  204.656   8.9958 34342.75  2983.46 33196.32  4193.35 35517.95  4245.64  199.525   13.041  206.538   12.747 -7.013565 18.23605 
1 1 1   -8    2   13 o   84.413   6.0045  5839.81  816.019  7047.04  1126.34  4506.17  1183.85   92.480   7.5824   73.213   10.260 19.26724 12.75776 
1 1 1   -8    2   14 o   71.683   7.9992  4270.10  913.378   0.0000   0.0000  4270.10  913.378  ?   ?    71.683   7.9992 0.000000 7.999208 
1 1 1   -8    2   15 o  137.930   5.9528 15541.43  1330.58 13767.01  2346.83 16382.04  1615.29  127.963   11.438  141.380   7.0503 -13.41653 13.43612 
1 1 1   -8    2   16 o  101.571   8.7461  8583.02  1425.56   0.0000   0.0000  8583.02  1425.56  ?   ?   101.571   8.7461 0.000000 8.746096 
1 1 1   -8    2   17 o  193.537   7.0891 30813.01  2223.38 30953.93  2721.34 30530.09  3855.92  193.250   8.6897  189.206   12.649 4.044449 15.34608 
1 1 1   -8    2   18 o  196.065   12.915 32790.31  4080.48 32790.31  4080.48   0.0000   0.0000  196.065   12.915  ?   ?  0.000000 12.91500 
1 1 1   -8    2   19 o  188.747   6.4481 29169.94  1972.28 28501.26  2788.26 29839.55  2790.19  185.540   9.2734  189.936   9.0650 -4.396149 12.96807 
1 1 1   -8    2   20 o  255.509   7.9623 53996.39  3296.88 55852.30  4677.61 52164.28  4647.51  257.297   11.218  248.365   11.547 8.932114 16.09938 
1 1 1   -8    2   21 o   85.099   13.054  6370.67  1742.71  6370.67  1742.71   0.0000   0.0000   85.099   13.054  ?   ?  0.000000 13.05369 
1 1 1   -8    2   22 o   47.498   7.5669  1920.59  562.901  744.202  1403.35  2146.15  614.501   37.145   15.029   50.195   7.8082 -13.05004 16.93651 
1 1 1   -8    2   23 o   69.415   7.5759  4066.28  838.366  4346.34  1040.84  3548.92  1414.65   71.126   9.2491   61.801   14.393 9.324154 17.10889 
1 1 1   -8    2   24 o   72.021   5.6207  4292.71  650.808  4165.33  973.972  4395.45  874.764   69.897   8.7933   72.276   7.5815 -2.378914 11.61038 
1 1 1   -8    3    1 o   98.265   5.0120  7855.00  795.457  7878.56  939.463  7795.32  1495.09   98.336   5.9230   97.375   9.5995 0.9608154 11.27978 
1 1 1   -8    3    2 o  247.049   8.4715 49650.84  3391.55 46918.91  5879.25 51013.39  4152.06  238.616   15.285  250.185   10.241 -11.56970 18.39839 
1 1 1   -8    3    3 o  645.825   26.149 351175.59 27366.82 321171.91 38709.14 381158.69 38695.93  601.776   39.920  660.656   36.283 -58.88019 53.94516 
1 1 1   -8    3    4 f  112.161   5.9490 10243.03  1077.43 11675.86  1545.28  8887.50  1503.02  119.548   8.0230  104.099   8.9981 15.44839 12.05548 
1 1 1   -8    3    5 o  165.890   5.3184 22336.92  1429.73 22225.36  2021.18 22448.65  2022.72  165.329   7.5440  166.160   7.5120 -0.8309021 10.64617 
1 1 1   -8    3    6 o  105.554   8.8797  9137.57  1504.79   0.0000   0.0000  9137.57  1504.79  ?   ?   105.554   8.8797 0.000000 8.879688 
1 1 1   -8    3    7 o  136.016   6.8622 15078.33  1507.66   0.0000   0.0000 15078.33  1507.66  ?   ?   136.016   6.8622 0.000000 6.862155 
1 1 1   -8    3    8 o   59.859   5.2954  2932.37  508.377  2932.37  508.377   0.0000   0.0000   59.859   5.2954  ?   ?  0.000000 5.295436 
1 1 1   -8    3    9 o  163.415   7.3645 21746.05  1950.27 21746.05  1950.27   0.0000   0.0000  163.415   7.3645  ?   ?  0.000000 7.364538 
1 1 1   -8    3   10 o  214.493   13.405 38170.23  4636.13   0.0000   0.0000 38170.23  4636.13  ?   ?   214.493   13.405 0.000000 13.40507 
1 1 1   -8    3   11 o   51.376   5.7087  2174.31  467.245  2174.31  467.245   0.0000   0.0000   51.376   5.7087  ?   ?  0.000000 5.708679 
1 1 1   -8    3   12 o  201.682   13.023 34009.57  4233.67   0.0000   0.0000 34009.57  4233.67  ?   ?   201.682   13.023 0.000000 13.02325 
1 1 1   -8    3   13 o  169.298   7.9059 23512.16  2169.00 23288.68  3038.16 23744.46  3097.56  167.080   11.287  168.665   11.400 -1.585480 16.04227 
1 1 1   -8    3   14 o   72.645   3.8184  4301.95  447.933  4525.13  646.117  4095.42  621.543   74.292   5.4038   70.646   5.4717 3.645607 7.690313 
1 1 1   -8    3   15 o   94.005   4.3054  7192.64  655.875  7267.66  937.998  7120.87  917.439   94.071   6.1876   93.127   6.1131 0.9437027 8.698068 
1 1 1   -8    3   16 o   51.221   6.3785  2182.17  517.972  1477.44  830.500  2630.82  662.644   41.345   11.809   56.069   7.4795 -14.72394 13.97820 
1 1 1   -8    3   17 o   84.449   5.3775  5854.95  732.090  5870.18  872.830  5818.79  1344.50   84.322   6.4361   82.800   10.238 1.521873 12.09320 
1 1 1   -8    3   18 o   72.818   6.8143  4387.72  794.767  4873.17  1038.09  3700.18  1235.43   76.345   8.5369   65.340   12.114 11.00476 14.81948 
1 1 1   -8    3   19 o   90.715   4.5027  6704.54  661.922  7410.96  954.746  6050.73  918.505   94.937   6.2406   85.649   6.6702 9.287796 9.134364 
1 1 1   -8    3   20 o  126.962   5.0448 13187.80  1037.95 13659.87  1501.34 12755.59  1436.56  128.367   7.2469  124.060   7.1762 4.307358 10.19878 
1 1 1   -8    3   21 o  165.618   8.5274 22938.33  2280.90 23012.52  3428.16 22879.41  3055.30  162.495   13.131  163.258   11.624 -0.7629547 17.53690 
1 1 1   -8    3   22 o   99.650   6.0037  8238.09  964.993  9517.34  2044.91  7871.60  1094.53  103.387   12.456   96.991   7.0109 6.395370 14.29372 
1 1 1   -8    3   23 o   24.917   9.5161  384.066  534.927  384.066  534.927   0.0000   0.0000   24.917   9.5161  ?   ?  0.000000 9.516057 
1 1 1   -8    4    1 o  207.744   6.4004 35050.75  2154.73 32771.73  3045.20 37335.91  3049.30  200.610   9.3671  214.189   8.7851 -13.57869 12.84219 
1 1 1   -8    4    2 o  384.442   10.888 120581.50  6783.17 116358.70  9591.68 124806.40  9594.01  376.248   15.731  389.855   15.186 -13.60757 21.86518 
1 1 1   -8    4    3 o  446.728   17.845 164798.50 12918.35 163991.00 18281.09 165604.00 18257.55  440.536   25.719  442.822   25.551 -2.285858 36.25354 
1 1 1   -8    4    4 o  190.670   6.9524 29546.02  2148.18 25932.49  2630.16 36786.34  3723.02  178.205   9.1384  212.020   10.872 -33.81534 14.20282 
1 1 1   -8    4    5 o  211.391   6.3803 36304.74  2185.68 35096.17  3090.02 37514.87  3092.01  207.544   9.1874  214.615   8.8905 -7.070267 12.78474 
1 1 1   -8    4    6 o  143.939   7.0229 16846.16  1638.15 16503.28  2301.67 17198.13  2332.00  141.855   10.078  144.839   9.9966 -2.983551 14.19509 
1 1 1   -8    4    7 o  221.929   9.6168 40195.04  3458.61   0.0000   0.0000 40195.04  3458.61  ?   ?   221.929   9.6168 0.000000 9.616800 
1 1 1   -8    4    9 o  162.617   7.7323 21564.26  2037.67   0.0000   0.0000 21564.26  2037.67  ?   ?   162.617   7.7323 0.000000 7.732338 
1 1 1   -8    4   10 o  262.710   16.112 57991.75  6826.16 57991.75  6826.16   0.0000   0.0000  262.710   16.112  ?   ?  0.000000 16.11185 
1 1 1   -8    4   11 o   85.288   5.6580  5948.85  777.565  5948.85  777.565   0.0000   0.0000   85.288   5.6580  ?   ?  0.000000 5.658010 
1 1 1   -8    4   12 o  193.254   8.6305 30685.13  2702.84 30016.92  3796.46 31371.92  3848.86  189.362   12.441  193.660   12.328 -4.298355 17.51467 
1 1 1   -8    4   13 o  133.747   5.6076 14594.60  1215.39 15054.04  2148.31 14378.34  1473.94  134.510   9.9258  132.345   6.8964 2.165115 12.08642 
1 1 1   -8    4   14 o   29.982   7.9629  765.509  393.415  814.946  582.700  724.096  533.319   31.600   10.085   29.932   9.6587 1.668398 13.96447 
1 1 1   -8    4   15 o  101.764   6.2625  8509.59  1027.74  8944.30  1530.27  8152.39  1387.14  103.518   9.2186   98.942   8.7412 4.575874 12.70396 
1 1 1   -8    4   16 o   67.775   6.0604  3793.57  658.601  3793.57  658.601   0.0000   0.0000   67.775   6.0604  ?   ?  0.000000 6.060426 
1 1 1   -8    4   17 o  201.329   9.3460 33752.88  3049.22 36240.75  4272.04 31169.09  4353.62  205.807   12.874  189.669   14.269 16.13820 19.21817 
1 1 1   -8    4   18 o   61.485   7.1746  3145.48  701.427  3573.77  912.265  2526.11  1097.03   65.172   8.8680   53.654   12.797 11.51786 15.56905 
1 1 1   -8    4   19 o  104.501   5.0132  8920.01  848.964  8756.54  1232.86  9067.43  1170.78  102.788   7.4521  104.760   6.9356 -1.972305 10.18018 
1 1 1   -8    4   20 o  144.737   10.821 17890.82  2519.69   0.0000   0.0000 17890.82  2519.69  ?   ?   144.737   10.821 0.000000 10.82095 
1 1 1   -8    4   21 o  164.506   11.819 23464.71  3129.72   0.0000   0.0000 23464.71  3129.72  ?   ?   164.506   11.819 0.000000 11.81878 
1 1 1   -8    4   22 o   63.798   7.0297  3432.55  714.705  2967.24  865.563  4429.56  1267.00   58.334   9.4819   70.505   11.485 -12.17091 14.89298 
1 1 1   -8    4   23 o   75.513   6.5507  4754.65  793.673  4469.15  1089.78  5077.13  1158.19   72.060   9.5689   76.906   9.4948 -4.845741 13.48020 
1 1 1   -8    5    1 o  301.169   8.7806 73835.57  4285.41 74041.54  6062.35 73629.85  6058.62  300.888   12.433  300.044   12.460 0.8437500 17.60239 
1 1 1   -8    5    2 o  442.980   12.444 160524.20  8933.00 159254.80 12633.63 161793.30 12632.72  439.070   17.756  442.624   17.612 -3.553986 25.00889 
1 1 1   -8    5    3 o  403.920   16.250 134440.09 10636.89 107743.30 15043.85 161129.70 15041.82  356.007   26.262  439.684   21.111 -83.67679 33.69476 
1 1 1   -8    5    4 o  249.952   15.122 51585.89  6096.42 51585.89  6096.42   0.0000   0.0000  249.952   15.122  ?   ?  0.000000 15.12207 
1 1 1   -8    5    5 o   47.196   6.3170  1842.04  471.015  1900.80  693.537  1791.73  641.709   47.471   9.3481   46.121   8.9084 1.349705 12.91305 
1 1 1   -8    5    6 o  217.557   13.497 39046.06  4734.81   0.0000   0.0000 39046.06  4734.81  ?   ?   217.557   13.497 0.000000 13.49652 
1 1 1   -8    5    7 o  259.630   8.9127 55007.55  3749.92 54007.20  6514.14 55503.35  4585.99  254.856   15.851  260.348   10.870 -5.492371 19.22014 
1 1 1   -8    5    8 o  105.520   4.3674  9040.16  746.826  8758.02  1056.68  9321.75  1055.66  103.555   6.3271  106.874   6.1208 -3.319298 8.803221 
1 1 1   -8    5    9 o  145.409   10.160 17437.23  2378.99   0.0000   0.0000 17437.23  2378.99  ?   ?   145.409   10.160 0.000000 10.15978 
1 1 1   -8    5   10 o  187.730   12.153 29305.60  3677.47   0.0000   0.0000 29305.60  3677.47  ?   ?   187.730   12.153 0.000000 12.15339 
1 1 1   -8    5   11 o   39.734   6.0873  1317.00  379.471  1317.00  379.471   0.0000   0.0000   39.734   6.0873  ?   ?  0.000000 6.087268 
1 1 1   -8    5   12 o  155.891   10.706 20262.57  2688.32 20262.57  2688.32   0.0000   0.0000  155.891   10.706  ?   ?  0.000000 10.70641 
1 1 1   -8    5   13 f  191.369   6.9398 30016.63  2152.16 31014.42  2647.17 28071.29  3696.24  194.001   8.4202  182.311   12.588 11.69049 15.14465 
1 1 1   -8    5   14 o  145.939   4.9809 17367.39  1177.98 17363.85  1672.94 17370.88  1658.97  145.450   7.0976  145.495   7.0361 -0.4548645E-01 9.994131 
1 1 1   -8    5   16 o   59.591   4.2313  2908.93  405.957  2734.22  581.862  3074.62  566.658   57.364   6.3667   60.990   5.8032 -3.626476 8.614657 
1 1 1   -8    5   17 o  143.473   7.4236 16985.98  1720.08 17172.44  2378.32 16781.49  2490.70  143.065   10.328  141.107   10.979 1.957977 15.07297 
1 1 1   -8    5   18 o  197.954   7.5091 32261.85  2408.84 32282.75  2970.12 32221.68  4117.59  197.188   9.2947  194.293   13.155 2.894699 16.10746 
1 1 1   -8    5   19 o  105.705   5.7199  9197.44  976.161  8672.45  1232.38 10081.48  1599.22  102.058   7.5041  109.409   9.1024 -7.350876 11.79686 
1 1 1   -8    5   20 o   75.379   8.9553  4821.15  1072.52   0.0000   0.0000  4821.15  1072.52  ?   ?    75.379   8.9553 0.000000 8.955286 
1 1 1   -8    5   21 o  121.788   5.9539 12268.45  1175.07 12063.96  1487.19 12608.24  1917.09  119.726   7.7061  120.998   9.8629 -1.271660 12.51641 
1 1 1   -8    5   22 o  122.941   11.357 13187.79  2236.97   0.0000   0.0000 13187.79  2236.97  ?   ?   122.941   11.357 0.000000 11.35651 
1 1 1   -8    6    1 o  197.757   8.3370 31832.48  2671.77   0.0000   0.0000 31832.48  2671.77  ?   ?   197.757   8.3370 0.000000 8.337008 
1 1 1   -8    6    2 o  186.478   11.943 28562.56  3589.99   0.0000   0.0000 28562.56  3589.99  ?   ?   186.478   11.943 0.000000 11.94260 
1 1 1   -8    6    3 o  181.964   8.3275 26961.66  2455.59 25427.87  3492.20 28461.70  3453.57  175.778   12.338  186.196   11.502 -10.41832 16.86764 
1 1 1   -8    6    4 o  164.775   5.3805 22047.64  1436.72 20931.80  2028.98 23169.75  2034.68  160.356   7.8080  168.746   7.4405 -8.390472 10.78545 
1 1 1   -8    6    5 o  185.021   8.0607 27886.95  2416.86 25451.55  3396.13 30385.97  3440.20  175.793   11.993  192.365   11.083 -16.57220 16.32961 
1 1 1   -8    6    6 o  162.699   10.819 21776.15  2836.23 21776.15  2836.23   0.0000   0.0000  162.699   10.819  ?   ?  0.000000 10.81892 
1 1 1   -8    6    7 f   80.603   4.0084  5273.37  523.569  5372.83  743.617  5175.60  737.299   81.089   5.6950   79.572   5.7566 1.517097 8.097626 
1 1 1   -8    6    8 o  131.527   4.7865 14058.42  1020.22 14003.30  1445.92 14113.08  1439.71  130.893   6.8404  131.416   6.7835 -0.5227203 9.633674 
1 1 1   -8    6    9 o   24.275   6.8821  493.101  283.161  369.513  494.418  553.425  345.422   24.536   9.1986   25.853   7.6828 -1.316433 11.98497 
1 1 1   -8    6   10 o   21.213   6.1987  373.689  226.473  171.034  465.106  436.671  259.288   21.495   8.6679   22.886   6.6168 -1.391842 10.90476 
1 1 1   -8    6   11 o  164.230   11.251 22536.35  2976.17   0.0000   0.0000 22536.35  2976.17  ?   ?   164.230   11.251 0.000000 11.25058 
1 1 1   -8    6   12 o   36.219   4.8457  1087.57  277.283  950.089  437.994  1179.52  358.205   33.325   8.1727   37.517   6.1014 -4.192097 10.19898 
1 1 1   -8    6   13 o  109.666   6.4047  9879.63  1133.27  9879.63  1133.27   0.0000   0.0000  109.666   6.4047  ?   ?  0.000000 6.404678 
1 1 1   -8    6   14 o   73.318   9.2253  4528.21  1071.83  4528.21  1071.83   0.0000   0.0000   73.318   9.2253  ?   ?  0.000000 9.225288 
1 1 1   -8    6   15 o  104.646   6.5129  9033.68  1098.99  8437.22  1616.21  9546.64  1498.83   99.864   10.127  106.845   8.7329 -6.980217 13.37229 
1 1 1   -8    6   16 o   93.292   6.4701  7178.18  972.110  8297.65  1323.21  5865.48  1432.86   99.807   8.2552   82.898   10.933 16.90892 13.69948 
1 1 1   -8    6   17 o  137.752   7.4565 15658.27  1658.33 16607.45  2284.24 14600.46  2411.41  140.846   10.074  131.406   11.438 9.440704 15.24210 
1 1 1   -8    6   18 o   44.103   6.0855  1625.76  423.350  1565.22  610.632  1681.79  587.456   42.555   9.1282   44.297   8.4927 -1.741226 12.46802 
1 1 1   -8    6   19 o   37.095   8.8465  1197.44  524.323  1161.08  1552.79  1202.12  557.040   41.344   16.100   37.111   9.2853 4.232929 18.58572 
1 1 1   -8    6   20 o   37.254   9.6534  1221.03  587.534  1741.22  1629.72  1143.32  629.891   45.613   16.776   36.093   10.276 9.519791 19.67321 
1 1 1   -8    6   21 o  110.582   9.7642 10572.00  1731.77 10572.00  1731.77   0.0000   0.0000  110.582   9.7642  ?   ?  0.000000 9.764177 
1 1 1   -8    6   22 o   94.655   7.0583  7494.34  1074.89  6109.58  1347.46  9917.49  1782.46   84.031   10.097  107.106   10.401 -23.07467 14.49573 
1 1 1   -8    7    1 o  230.356   9.6791 43294.89  3613.19 43294.89  3613.19   0.0000   0.0000  230.356   9.6791  ?   ?  0.000000 9.679104 
1 1 1   -8    7    2 o  114.839   6.3439 10751.53  1176.01 10496.03  1698.11 10987.00  1630.22  113.052   9.3530  115.778   8.7536 -2.725784 12.81028 
1 1 1   -8    7    3 o  371.345   14.412 113656.50  8672.76 126058.20 12288.76 101349.60 12241.64  387.847   19.616  346.224   21.932 41.62286 29.42421 
1 1 1   -8    7    4 o   21.666   5.4954  396.153  193.236  369.119  284.106  419.426  263.600   21.689   7.0540   22.571   6.7123 -0.8819122 9.737280 
1 1 1   -8    7    5 o   88.272   5.6366  6359.60  802.090  5909.97  1085.33  6900.70  1190.62   84.758   7.9963   91.627   8.1020 -6.869095 11.38346 
1 1 1   -8    7    6 o  221.701   6.6404 40032.07  2385.73 35688.83  3368.46 44403.64  3379.43  208.657   9.9619  233.002   8.9501 -24.34506 13.39191 
1 1 1   -8    7    7 o  251.618   7.4706 51686.30  3046.16 47125.92  4303.11 56267.15  4312.75  239.181   11.102  261.697   10.170 -22.51552 15.05563 
1 1 1   -8    7    8 o   40.515   6.0075  1366.12  382.474  1077.39  597.168  1566.94  498.030   35.673   9.9528   43.202   7.3787 -7.529140 12.38960 
1 1 1   -8    7    9 o  122.479   6.7251 12292.32  1329.71 11054.20  1908.28 13460.85  1853.87  115.239   10.328  127.632   9.0213 -12.39276 13.71325 
1 1 1   -8    7   10 o  248.547   7.4546 50651.60  3002.56 49066.49  4248.96 52232.68  4243.56  243.065   10.787  250.982   10.434 -7.916977 15.00734 
1 1 1   -8    7   11 f  176.081   8.1405 25523.67  2322.85 25507.19  3265.15 25540.56  3305.22  174.255   11.630  174.294   11.771 -0.3950500E-01 16.54703 
1 1 1   -8    7   12 o  211.399   9.4121 37037.42  3224.37   0.0000   0.0000 37037.42  3224.37  ?   ?   211.399   9.4121 0.000000 9.412111 
1 1 1   -8    7   13 o   82.758   5.8864  5632.45  784.283   0.0000   0.0000  5632.45  784.283  ?   ?    82.758   5.8864 0.000000 5.886352 
1 1 1   -8    7   14 f  140.536   10.787 16713.80  2438.00 16713.80  2438.00   0.0000   0.0000  140.536   10.787  ?   ?  0.000000 10.78740 
1 1 1   -8    7   15 o  145.754   7.6996 17603.52  1812.18 17603.52  1812.18   0.0000   0.0000  145.754   7.6996  ?   ?  0.000000 7.699594 
1 1 1   -8    7   16 o  180.045   12.147 27482.88  3523.31 27482.88  3523.31   0.0000   0.0000  180.045   12.147  ?   ?  0.000000 12.14675 
1 1 1   -8    7   17 o   17.863   7.1029  139.872  307.800 -301.9360  503.007  404.332  389.168   17.599   8.0142   23.456   8.2518 -5.856951 11.50306 
1 1 1   -8    7   18 o   63.688   5.2820  3349.63  540.226  3402.19  803.886  3306.34  729.508   63.439   7.9972   62.738   7.3125 0.7006798 10.83645 
1 1 1   -8    7   19 o   66.086   8.0163  3694.13  840.933  3797.74  1732.78  3662.21  961.790   63.260   16.669   65.314   9.3540 -2.054371 19.11412 
1 1 1   -8    7   20 o   33.328   7.1917  963.525  377.019  951.357  556.299  973.861  512.733   32.913   9.7427   33.229   9.2051 -0.3159981 13.40353 
1 1 1   -8    7   21 o   68.439   7.2696  3947.29  793.909  3996.42  986.929  3857.21  1336.42   68.117   9.1741   65.001   13.139 3.116074 16.02495 
1 1 1   -8    8    1 o  259.544   7.7370 54876.91  3254.18 55332.36  4605.48 54422.79  4598.73  259.924   10.934  257.759   11.009 2.164307 15.51637 
1 1 1   -8    8    2 o  164.775   7.2623 22111.19  1939.20 25394.99  2775.90 18981.01  2710.18  175.963   9.7732  151.766   11.097 24.19765 14.78686 
1 1 1   -8    8    3 f  245.098   7.2484 48943.09  2878.98 50046.01  4075.31 47844.28  4067.70  247.188   10.174  241.635   10.388 5.553818 14.54009 
1 1 1   -8    8    4 o  150.294   7.0159 18407.06  1708.76 16290.12  2389.66 20622.08  2444.38  140.499   10.573  158.414   9.5667 -17.91458 14.25873 
1 1 1   -8    8    5 o   35.798   6.8625  1079.35  383.617  1250.97  489.072  804.924  618.456   38.417   8.1104   31.876   10.410 6.540640 13.19617 
1 1 1   -8    8    6 o   87.945   4.3012  6283.87  612.997  6079.75  876.972  6478.89  857.185   86.141   6.3266   88.989   5.9787 -2.848091 8.704625 
1 1 1   -8    8    7 o  208.346   6.4809 35420.28  2188.15 31737.79  3088.50 39131.61  3100.57  196.365   9.7057  218.357   8.7623 -21.99167 13.07588 
1 1 1   -8    8    8 o  153.712   7.5696 19357.76  1885.56 16138.70  2678.54 22519.99  2654.79  138.714   12.035  164.839   9.9855 -26.12483 15.63817 
1 1 1   -8    8    9 o   86.610   4.1694  6101.46  585.189  5607.96  818.534  6617.40  836.936   82.623   6.1576   89.857   5.7782 -7.234016 8.444136 
1 1 1   -8    8   10 o   47.015   5.8694  1833.50  437.449  2408.67  588.377  1122.60  654.126   53.782   6.9108   36.322   10.512 17.45975 12.58024 
1 1 1   -8    8   11 o   82.750   4.1078  5572.79  550.848  5384.51  783.529  5756.79  774.583   80.920   6.0181   83.738   5.7428 -2.818207 8.318482 
1 1 1   -8    8   12 o   98.887   5.0603  8003.04  808.197  7357.85  995.380  9251.34  1384.54   94.486   6.5410  105.534   8.1591 -11.04749 10.45735 
1 1 1   -8    8   13 o  190.763   8.9967 30291.89  2781.21 27494.46  3971.74 32983.36  3895.79  178.077   13.873  196.478   12.298 -18.40079 18.53858 
1 1 1   -8    8   14 o  118.290   9.4080 11751.65  1788.54   0.0000   0.0000 11751.65  1788.54  ?   ?   118.290   9.4080 0.000000 9.408031 
1 1 1   -8    8   15 o   93.401   6.5337  7190.98  982.696  7518.94  1318.78  6781.53  1473.54   94.916   8.6696   89.547   10.345 5.369804 13.49731 
1 1 1   -8    8   16 o  138.428   10.357 16136.17  2306.52 16136.17  2306.52   0.0000   0.0000  138.428   10.357  ?   ?  0.000000 10.35703 
1 1 1   -8    8   17 o   87.228   7.2868  6348.69  1020.59  6348.69  1020.59   0.0000   0.0000   87.228   7.2868  ?   ?  0.000000 7.286788 
1 1 1   -8    8   18 o   78.673   7.7137  5197.62  970.772  4748.14  1812.43  5378.45  1149.58   71.266   16.076   79.516   9.0843 -8.249947 18.46538 
1 1 1   -8    8   19 o   61.955   8.5287  3302.65  833.580  2069.01  1719.98  3681.36  952.976   47.630   17.278   65.127   9.2930 -17.49701 19.61817 
1 1 1   -8    8   20 o   68.254   13.470  4296.65  1436.99   0.0000   0.0000  4296.65  1436.99  ?   ?    68.254   13.470 0.000000 13.47006 
1 1 1   -8    9    1 o  202.073   7.1195 33281.69  2331.39 34263.53  4059.92 32798.63  2847.73  203.473   12.371  200.296   8.7734 3.176804 15.16660 
1 1 1   -8    9    2 o   70.037   5.6692  4016.16  637.920  3243.76  940.158  4675.19  868.416   62.209   9.6377   75.382   7.1964 -13.17280 12.02799 
1 1 1   -8    9    3 o  101.476   4.5875  8367.22  754.384  9777.56  1343.39  7717.65  911.707  109.162   7.6423   97.203   5.8145 11.95888 9.602759 
1 1 1   -8    9    4 o  260.706   15.947 57322.86  6704.90   0.0000   0.0000 57322.86  6704.90  ?   ?   260.706   15.947 0.000000 15.94697 
1 1 1   -8    9    5 o   49.932   4.1174  2039.48  330.198  1961.51  465.820  2118.23  468.131   48.692   6.0326   50.664   5.8066 -1.972229 8.373124 
1 1 1   -8    9    6 o   77.013   4.9250  4846.68  611.435  4408.06  756.682  5671.88  1037.88   73.200   6.4446   82.842   7.8237 -9.641449 10.13626 
1 1 1   -8    9    7 o   99.361   6.2646  8096.12  1003.54  8076.00  1485.59  8113.01  1361.03   98.502   9.4217   98.954   8.5722 -0.4518585 12.73779 
1 1 1   -8    9    8 o   52.920   4.5992  2297.30  390.497  2217.14  484.295  2446.27  660.203   51.777   5.8759   54.041   7.7615 -2.263580 9.734845 
1 1 1   -8    9    9 o  167.704   6.3640 23020.14  1729.54 20242.84  2104.66 28796.36  3035.24  156.493   8.3291  185.893   10.114 -29.40019 13.10193 
1 1 1   -8    9   10 o   58.053   7.5498  2816.47  693.446  2816.47  693.446   0.0000   0.0000   58.053   7.5498  ?   ?  0.000000 7.549756 
1 1 1   -8    9   11 o  139.059   7.1196 15947.75  1599.01   0.0000   0.0000 15947.75  1599.01  ?   ?   139.059   7.1196 0.000000 7.119604 
1 1 1   -8    9   12 o   92.757   5.9945  7086.10  896.237  7959.90  1338.51  6375.97  1206.66   97.544   8.5541   87.191   8.6543 10.35287 12.16834 
1 1 1   -8    9   13 o  139.859   7.3822 16193.69  1667.23 15333.76  2410.11 16982.84  2308.79  134.258   11.179  141.941   10.103 -7.682602 15.06813 
1 1 1   -8    9   14 o  149.561   7.7352 18495.46  1868.34 15560.69  2620.59 21529.26  2664.43  135.185   12.090  160.169   10.320 -24.98476 15.89568 
1 1 1   -8    9   15 o   92.702   11.586  7355.61  1702.58   0.0000   0.0000  7355.61  1702.58  ?   ?    92.702   11.586 0.000000 11.58644 
1 1 1   -8    9   16 o   92.576   6.9446  7126.29  1034.25   0.0000   0.0000  7126.29  1034.25  ?   ?    92.576   6.9446 0.000000 6.944627 
1 1 1   -8    9   17 o   42.594   11.986  1615.85  862.180  2023.79  1422.71  1379.09  1083.88   47.586   15.800   40.410   13.793 7.175289 20.97378 
1 1 1   -8    9   18 o   80.753   14.632  6072.17  1844.25  6072.17  1844.25   0.0000   0.0000   80.753   14.632  ?   ?  0.000000 14.63173 
1 1 1   -8    9   19 o   71.178   5.9560  4228.60  680.679  4197.52  882.274  4274.32  1069.87   70.153   7.8981   69.946   9.6998 0.2070160 12.50864 
1 1 1   -8    9   20 o   91.416   9.6529  7210.98  1408.36  7210.98  1408.36   0.0000   0.0000   91.416   9.6529  ?   ?  0.000000 9.652885 
1 1 1   -8   10    1 o  120.740   6.6818 11926.22  1302.30  8722.62  1854.81 15041.03  1828.93  102.178   11.396  135.290   8.3834 -33.11182 14.14739 
1 1 1   -8   10    2 o   42.492   4.5325  1484.27  307.289  1725.95  525.676  1358.81  378.737   45.385   7.4027   40.411   5.9626 4.974033 9.505371 
1 1 1   -8   10    3 o  208.372   9.2293 35696.21  3116.46 37572.80  4394.78 33798.01  4420.01  211.991   12.853  200.611   13.678 11.37952 18.76936 
1 1 1   -8   10    4 o  151.883   7.5486 18892.28  1857.95 22736.79  2614.48 14970.00  2640.79  165.755   9.7766  133.501   12.346 32.25362 15.74850 
1 1 1   -8   10    5 o  221.707   7.7842 40326.72  2796.72 41793.45  3429.50 37414.88  4832.15  225.064   9.4031  210.078   14.279 14.98593 17.09676 
1 1 1   -8   10    6 o  178.259   8.2532 26145.33  2384.12 27287.95  3407.42 25049.46  3336.98  180.378   11.721  172.650   12.002 7.728058 16.77525 
1 1 1   -8   10    7 o  139.383   10.738 16273.23  2406.66 16273.23  2406.66   0.0000   0.0000  139.383   10.738  ?   ?  0.000000 10.73759 
1 1 1   -8   10    8 o  176.182   6.7507 25446.45  1927.40 26521.23  2366.33 23327.95  3322.23  179.392   8.1398  165.986   12.442 13.40657 14.86769 
1 1 1   -8   10    9 o   61.311   6.1507  3107.80  602.876  3190.85  795.655  2995.84  923.820   61.677   8.1610   59.245   9.9769 2.432781 12.88952 
1 1 1   -8   10   10 o   19.120   6.8449  256.440  268.894  253.314  294.634  272.021  657.813   19.497   7.1389   25.613   10.315 -6.115610 12.54475 
1 1 1   -8   10   11 o  152.564   7.3487 19223.20  1816.84 17898.46  2513.57 20672.53  2629.12  145.309   10.751  156.411   10.432 -11.10194 14.98043 
1 1 1   -8   10   12 o   71.844   7.9698  4322.14  912.250   0.0000   0.0000  4322.14  912.250  ?   ?    71.844   7.9698 0.000000 7.969775 
1 1 1   -8   10   13 o   56.819   6.1311  2674.92  555.584  2732.79  720.766  2590.20  872.124   57.002   8.0249   54.889   10.180 2.112904 12.96236 
1 1 1   -8   10   14 o  128.367   7.2806 13623.90  1508.28 13025.76  2024.50 14370.03  2261.12  124.351   10.135  130.315   10.805 -5.963966 14.81385 
1 1 1   -8   10   15 o  171.692   5.7583 24234.05  1602.14 24242.01  2264.23 24226.06  2267.31  170.465   8.1965  170.400   8.2108 0.6463623E-01 11.60173 
1 1 1   -8   10   16 o  140.961   6.4997 16421.84  1484.74 15174.23  2750.76 16934.74  1763.72  131.116   13.122  142.410   7.6707 -11.29420 15.19990 
1 1 1   -8   10   17 o   74.979   9.6176  4866.88  1141.64   0.0000   0.0000  4866.88  1141.64  ?   ?    74.979   9.6176 0.000000 9.617557 
1 1 1   -8   10   18 o   87.074   9.6390  6602.21  1337.29   0.0000   0.0000  6602.21  1337.29  ?   ?    87.074   9.6390 0.000000 9.638969 
1 1 1   -8   10   19 o   80.599   9.5657  5617.11  1225.02  5617.11  1225.02   0.0000   0.0000   80.599   9.5657  ?   ?  0.000000 9.565742 
1 1 1   -8   11    1 o   76.295   4.6084  4752.65  567.100  4715.92  691.184  4828.30  991.984   75.852   5.6639   76.297   8.1492 -0.4448166 9.924169 
1 1 1   -8   11    2 f   18.326   6.7146  220.154  260.713  255.710  308.046  130.378  489.480   19.827   7.2935   21.453   8.8017 -1.626287 11.43091 
1 1 1   -8   11    3 o   95.733   6.1234  7515.59  944.998  9040.53  1315.74  5890.82  1358.13  104.664   7.8137   83.753   10.218 20.91103 12.86353 
1 1 1   -8   11    4 o  265.889   9.0792 58367.39  3912.07 58428.40  4792.27 58245.51  6773.11  264.769   11.169  260.024   16.154 4.744659 19.63902 
1 1 1   -8   11    5 o  192.784   7.2146 30493.96  2253.92 31515.68  2763.35 28463.24  3895.80  195.424   8.7257  183.174   13.213 12.25069 15.83424 
1 1 1   -8   11    6 o   44.416   11.917  1712.97  875.522  1712.97  875.522   0.0000   0.0000   44.416   11.917  ?   ?  0.000000 11.91657 
1 1 1   -8   11    7 o  179.233   6.8014 26354.74  1975.49 26488.42  2421.86 26088.97  3414.93  179.130   8.3430  175.647   12.071 3.482788 14.67330 
1 1 1   -8   11    8 o   92.785   6.1147  7083.67  914.261  6898.37  1248.26  7298.12  1342.83   90.892   8.5761   93.378   8.9850 -2.485962 12.42095 
1 1 1   -8   11    9 o   33.532   8.5693  968.771  467.391  968.771  467.391   0.0000   0.0000   33.532   8.5693  ?   ?  0.000000 8.569291 
1 1 1   -8   11   10 f   81.740   6.2724  5520.88  824.517  5520.88  824.517   0.0000   0.0000   81.740   6.2724  ?   ?  0.000000 6.272390 
1 1 1   -8   11   11 f   95.743   11.264  7825.01  1714.28  7825.01  1714.28   0.0000   0.0000   95.743   11.264  ?   ?  0.000000 11.26433 
1 1 1   -8   11   12 o   94.714   10.686  7601.71  1611.53  7601.71  1611.53   0.0000   0.0000   94.714   10.686  ?   ?  0.000000 10.68625 
1 1 1   -8   11   13 o   79.406   14.004  5583.62  1736.23   0.0000   0.0000  5583.62  1736.23  ?   ?    79.406   14.004 0.000000 14.00447 
1 1 1   -8   11   14 o   92.919   11.900  7545.81  1750.67   0.0000   0.0000  7545.81  1750.67  ?   ?    92.919   11.900 0.000000 11.89977 
1 1 1   -8   11   15 o  134.240   6.4669 14895.28  1406.80 15952.61  1729.90 12830.53  2417.40  138.128   7.7598  120.857   12.525 17.27019 14.73378 
1 1 1   -8   11   17 o   60.071   9.7786  3183.96  919.162  3183.96  919.162   0.0000   0.0000   60.071   9.7786  ?   ?  0.000000 9.778595 
1 1 1   -8   11   18 o   55.818   15.273  2986.10  1421.55   0.0000   0.0000  2986.10  1421.55  ?   ?    55.818   15.273 0.000000 15.27257 
1 1 1   -8   12    1 o   56.821   4.0568  2639.01  371.097  2617.82  524.770  2660.20  524.852   56.329   5.8334   56.796   5.7831 -0.4675865 8.214186 
1 1 1   -8   12    2 o  141.659   7.1751 16496.03  1641.76 17368.03  2300.07 15590.29  2344.15  144.451   9.8851  136.519   10.681 7.931854 14.55334 
1 1 1   -8   12    3 o   59.228   4.3265  2870.28  412.387  2821.19  603.541  2913.27  564.793   58.361   6.4916   59.419   5.9453 -1.058483 8.802743 
1 1 1   -8   12    4 o  125.735   4.7381 12882.80  965.417 12713.49  1379.01 13045.54  1352.01  124.336   6.8707  126.013   6.6442 -1.677490 9.557830 
1 1 1   -8   12    5 o  124.681   6.8623 12794.08  1381.19 12970.83  2036.77 12643.61  1879.31  124.398   10.193  123.079   9.4957 1.319382 13.93074 
1 1 1   -8   12    6 o  122.171   4.7190 12174.32  934.280 12686.96  1336.73 11684.73  1306.34  124.137   6.6693  119.082   6.7976 5.055153 9.523005 
1 1 1   -8   12    7 o   52.768   6.6044  2322.55  552.384  3052.28  731.826  1356.31  842.109   60.342   7.6562   39.729   12.039 20.61363 14.26717 
1 1 1   -8   12    8 o  165.899   6.4703 22632.24  1739.49 23709.79  2991.93 22082.02  2137.97  167.112   11.111  163.200   8.0840 3.912476 13.74099 
1 1 1   -8   12    9 o  160.628   5.6097 21130.54  1460.21 21459.69  2081.91 20811.84  2048.59  161.000   7.9796  158.351   8.0093 2.649017 11.30581 
1 1 1   -8   12   10 o  113.952   5.6225 10622.31  1038.26 11674.22  1971.78 10218.76  1221.28  117.682   10.448  111.323   6.8024 6.358719 12.46733 
1 1 1   -8   12   11 o  187.477   8.6443 29131.71  2626.24 32068.90  3877.37 26642.05  3569.78  194.083   12.393  176.732   12.546 17.35110 17.63463 
1 1 1   -8   12   12 f   76.830   5.2885  4856.67  654.440  5005.33  960.541  4727.87  894.068   77.339   7.7692   75.247   7.4291 2.091949 10.74947 
1 1 1   -8   12   13 o   78.933   12.643  5540.04  1562.59   0.0000   0.0000  5540.04  1562.59  ?   ?    78.933   12.643 0.000000 12.64285 
1 1 1   -8   12   14 o   74.268   6.5325  4596.54  778.208  4654.52  892.932  4413.39  1587.01   74.413   7.5074   69.199   14.611 5.213966 16.42656 
1 1 1   -8   12   15 o   39.600   13.103  1396.49  978.664  1312.06  1378.05  1482.40  1390.11   40.423   15.313   41.844   15.476 -1.421616 21.77104 
1 1 1   -8   12   16 o   95.087   7.7516  7677.06  1184.06  6423.30  1992.47  8361.57  1472.21   81.521   15.651   98.260   9.3588 -16.73855 18.23591 
1 1 1   -8   12   17 o   85.459   9.9493  6349.88  1352.08  7338.29  2284.45  5816.95  1677.43   86.934   16.824   79.587   13.488 7.346458 21.56296 
1 1 1   -8   13    1 o  213.604   13.655 38843.83  4701.90 38843.83  4701.90   0.0000   0.0000  213.604   13.655  ?   ?  0.000000 13.65480 
1 1 1   -8   13    2 o  187.479   5.9958 28752.76  1821.61 28399.94  2584.54 29101.03  2567.84  185.395   8.6026  187.737   8.4404 -2.342392 12.05175 
1 1 1   -8   13    3 o   96.474   5.0337  7616.23  784.230  7570.85  954.466  7710.52  1375.83   95.949   6.1712   96.072   8.9398 -0.1225739 10.86295 
1 1 1   -8   13    4 o   28.457   8.3288  682.872  408.575  1044.94  865.394  579.016  463.483   36.196   12.325   27.068   9.0199 9.128399 15.27273 
1 1 1   -8   13    5 o   39.859   6.1522  1332.82  384.593  1276.67  506.705  1409.15  590.700   38.536   8.3547   40.363   9.2314 -1.826633 12.45068 
1 1 1   -8   13    6 o   78.289   5.3368  5037.98  673.048  5112.81  824.902  4888.96  1164.09   78.595   6.5359   75.899   9.6852 2.696449 11.68421 
1 1 1   -8   13    7 o   68.734   6.3236  3910.50  696.455  3938.69  921.912  3873.04  1062.95   68.414   8.4987   67.349   10.047 1.064774 13.15906 
1 1 1   -8   13    8 o   44.921   5.5964  1675.24  398.560  1611.23  592.282  1728.22  538.804   43.361   8.7310   45.199   7.6275 -1.838390 11.59353 
1 1 1   -8   13    9 o   87.357   6.1060  6281.53  858.964  5784.01  1802.80  6427.65  976.988   81.085   14.239   88.186   6.8912 -7.101540 15.81935 
1 1 1   -8   13   11 o   75.904   6.5306  4789.52  795.469  4943.39  965.968  4465.31  1402.14   76.688   7.8851   70.895   12.670 5.793320 14.92287 
1 1 1   -8   13   12 o  152.860   12.165 20389.19  2988.42   0.0000   0.0000 20389.19  2988.42  ?   ?   152.860   12.165 0.000000 12.16466 
1 1 1   -8   13   13 o  152.335   5.8736 19151.68  1449.98 18407.80  2057.93 19885.03  2043.31  147.568   8.6433  153.684   8.2344 -6.115829 11.93786 
1 1 1   -8   13   14 o   76.284   5.8876  4856.93  722.192  4918.13  1072.13  4806.09  977.137   75.369   8.9532   74.885   8.1853 0.4836502 12.13092 
1 1 1   -8   13   15 o   85.230   18.139  7324.34  2428.40  7324.34  2428.40   0.0000   0.0000   85.230   18.139  ?   ?  0.000000 18.13905 
1 1 1   -8   13   16 f  108.664   6.1244  9825.35  1074.06  9197.15  1326.99 11018.70  1828.95  104.209   7.9171  112.615   10.130 -8.405960 12.85702 
1 1 1   -8   14    1 o   61.473   4.4132  3096.00  436.710  3311.83  636.542  2904.06  600.256   63.243   6.2946   59.168   6.3601 4.074326 8.948342 
1 1 1   -8   14    2 o   75.610   4.4327  4677.46  540.759  4585.24  785.402  4760.58  745.643   74.426   6.5797   75.955   6.1095 -1.529167 8.978826 
1 1 1   -8   14    3 o  132.939   7.1055 14597.76  1525.20 14834.74  2247.51 14395.47  2076.53  132.520   10.553  130.868   9.8640 1.651352 14.44527 
1 1 1   -8   14    4 o  153.509   6.2253 19335.94  1548.63 19436.75  1918.07 19147.17  2624.72  153.198   7.7512  150.516   10.833 2.681900 13.32068 
1 1 1   -8   14    5 o  182.469   6.9959 27381.70  2068.65 27855.78  2530.46 26426.53  3591.84  183.392   8.5146  175.928   12.684 7.464066 15.27666 
1 1 1   -8   14    6 o  159.956   7.9858 21114.27  2070.02 22539.28  2881.73 19595.08  2975.43  163.651   10.929  151.849   12.194 11.80170 16.37525 
1 1 1   -8   14    7 o  110.750   5.0891 10013.94  913.359  9875.08  1324.07 10140.00  1261.56  109.246   7.5250  110.845   7.0600 -1.598763 10.31836 
1 1 1   -8   14    8 o   42.561   10.100  1576.03  686.132 -90.4538  1450.86  2056.10  778.716   33.035   14.404   48.686   10.197 -15.65142 17.64821 
1 1 1   -8   14    9 o  139.951   7.7597 16317.22  1752.97 16198.08  2663.84 16408.22  2328.11  136.778   12.144  138.833   10.424 -2.054855 16.00459 
1 1 1   -8   14   10 o   69.568   5.8285  4012.17  651.032  4648.29  1176.32  3731.29  781.659   73.343   10.171   66.621   7.3633 6.722229 12.55651 
1 1 1   -8   14   11 o  127.208   11.568 14067.19  2358.51   0.0000   0.0000 14067.19  2358.51  ?   ?   127.208   11.568 0.000000 11.56751 
1 1 1   -8   14   12 o   31.505   8.8683  867.704  471.934  827.152  787.668  890.414  589.451   32.486   11.706   32.151   10.131 0.3352966 15.48137 
1 1 1   -8   14   13 o   79.750   6.7445  5358.35  863.466  5360.05  1146.21  5356.11  1312.95   78.518   9.1816   77.561   10.734 0.9576187 14.12495 
1 1 1   -8   14   14 o   61.907   11.224  3431.73  1084.56  2600.16  2459.49  3632.46  1208.39   52.600   20.324   63.198   12.241 -10.59891 23.72570 
1 1 1   -8   15    1 o  128.912   7.0345 13690.96  1464.00 13690.96  1464.00   0.0000   0.0000  128.912   7.0345  ?   ?  0.000000 7.034536 
1 1 1   -8   15    2 o   60.372   8.4952  3066.89  808.128   0.0000   0.0000  3066.89  808.128  ?   ?    60.372   8.4952 0.000000 8.495166 
1 1 1   -8   15    3 f   70.692   5.4261  4105.06  616.855  3681.75  800.296  4724.67  968.228   66.483   7.5628   75.290   8.0609 -8.806946 11.05321 
1 1 1   -8   15    4 o  159.330   8.3720 21025.56  2154.06 18301.90  3157.55 23396.56  2946.05  146.105   13.488  166.833   10.958 -20.72855 17.37841 
1 1 1   -8   15    6 o   84.347   4.9758  5834.78  677.114  5954.18  989.675  5729.71  928.424   84.635   7.2869   83.105   6.9579 1.529472 10.07524 
1 1 1   -8   15    7 o  105.557   6.5275  9225.66  1111.10  9067.69  1596.57  9374.02  1547.25  103.359   9.6434  105.335   9.1553 -1.976250 13.29716 
1 1 1   -8   15    8 o   67.215   7.5977  3803.97  813.041  4559.31  1553.28  3518.93  954.200   70.817   14.031   63.949   9.4961 6.868027 16.94249 
1 1 1   -8   15    9 o   69.947   5.4554  4044.22  613.489  4166.30  945.178  3955.35  806.452   70.044   8.5012   68.617   7.3680 1.427147 11.24977 
1 1 1   -8   15   10 o   99.567   7.5883  8340.12  1215.15  8636.46  1616.22  7954.77  1843.00   99.935   10.119   94.475   12.332 5.460342 15.95261 
1 1 1   -8   15   11 o   80.322   5.4309  5360.38  702.758  5893.76  1081.51  4970.59  924.546   83.001   8.1456   76.451   7.5618 6.550842 11.11444 
1 1 1   -8   15   12 o   58.264   11.206  3058.17  1019.60  2262.06  2309.76  3250.84  1136.30   49.981   19.588   59.609   12.175 -9.628490 23.06330 
1 1 1   -8   15   13 o   91.217   9.4734  7186.52  1379.93 10679.95  2963.30  6219.20  1559.32  103.655   18.311   83.362   11.879 20.29260 21.82656 
1 1 1   -8   16    1 o  106.653   9.2189  9505.00  1577.67   0.0000   0.0000  9505.00  1577.67  ?   ?   106.653   9.2189 0.000000 9.218865 
1 1 1   -8   16    2 o   83.413   12.098  5998.56  1587.66  5998.56  1587.66   0.0000   0.0000   83.413   12.098  ?   ?  0.000000 12.09846 
1 1 1   -8   16    3 o   16.701   7.8085 -496.8837  525.160 -496.8837  525.160   0.0000   0.0000   16.701   7.8085  ?   ?  0.000000 7.808550 
1 1 1   -8   16    4 o   77.294   7.1009  4978.57  879.493  4896.67  1147.60  5095.15  1369.09   75.820   9.5520   76.619   11.372 -0.7988510 14.85108 
1 1 1   -8   16    5 o   51.166   7.4560  2215.76  600.047  2279.55  702.866  2044.32  1152.30   51.527   8.7290   47.569   14.006 3.958057 16.50304 
1 1 1   -8   16    6 o   95.367   5.5214  7494.95  849.657  7821.32  1424.50  7314.72  1058.57   96.003   9.2717   93.727   7.0204 2.276009 11.62974 
1 1 1   -8   16    7 o   97.951   7.1261  8003.81  1123.39  7937.75  1826.63  8044.00  1424.68   95.046   12.136   97.311   9.1415 -2.265404 15.19410 
1 1 1   -8   16    8 o  138.604   7.9640 16182.56  1781.29 17295.49  2466.33 14968.96  2575.47  141.032   10.875  129.856   12.389 11.17650 16.48520 
1 1 1   -8   16    9 o   29.088   11.324  540.444  767.937  620.578  968.683  404.890  1259.89   31.759   12.609   32.827   13.844 -1.067554 18.72595 
1 1 1   -8   16   10 o   61.978   6.8039  3243.98  672.119  3118.77  977.818  3356.12  925.388   59.135   10.593   61.907   9.5299 -2.771984 14.24877 
1 1 1   -8   16   11 o   25.067   11.059 -132.3701  878.133  254.209  1057.83 -989.2302  1574.90   29.994   12.670   29.364   13.660 0.6297379 18.63086 
1 1 1   -8   17    1 o   53.328   9.3648  2450.03  779.784   0.0000   0.0000  2450.03  779.784  ?   ?    53.328   9.3648 0.000000 9.364846 
1 1 1   -8   17    2 o   62.620   14.018  3553.10  1387.01   0.0000   0.0000  3553.10  1387.01  ?   ?    62.620   14.018 0.000000 14.01763 
1 1 1   -8   17    3 o   99.365   7.1940  8217.35  1150.57  8970.14  1531.88  7243.05  1742.74  102.960   9.2809   91.084   12.107 11.87606 15.25478 
1 1 1   -8   17    4 o  111.809   7.1520 10408.07  1289.07 10408.07  1289.07   0.0000   0.0000  111.809   7.1520  ?   ?  0.000000 7.151998 
1 1 1   -8   17    5 o  132.142   7.6736 14632.21  1636.16 14632.21  1636.16   0.0000   0.0000  132.142   7.6736  ?   ?  0.000000 7.673638 
1 1 1   -8   17    6 o   57.936   15.169  3224.50  1440.97  3224.50  1440.97   0.0000   0.0000   57.936   15.169  ?   ?  0.000000 15.16935 
1 1 1   -8   17    7 o   48.461   6.8081  1997.66  519.913  2150.45  867.156  1911.92  649.623   48.599   11.235   46.646   8.9190 1.953125 14.34510 
1 1 1   -8   17    8 o   23.326   10.365 -183.7734  784.939 -72.5332  975.980 -387.5089  1320.82   26.767   11.739   29.159   13.162 -2.391296 17.63605 
1 1 1   -8   17    9 o   54.368   7.8437  2528.93  671.082  2943.93  1068.66  2258.73  862.305   56.980   11.955   50.175   10.916 6.805283 16.18855 
1 1 1   -8   18    1 o   53.318   10.130  2491.63  843.245  2626.10  997.418  2154.68  1578.85   54.174   11.703   48.789   16.647 5.385147 20.34915 
1 1 1   -8   18    2 o   31.950   11.199  816.563  716.457  994.677  830.529  298.469  1416.48   34.757   12.064   34.054   14.533 0.7026634 18.88810 
1 1 1   -8   18    3 o   25.018   9.1842  446.050  488.108   0.0000   0.0000  446.050  488.108  ?   ?    25.018   9.1842 0.000000 9.184245 
1 1 1   -8   18    4 o   27.839   9.6557  617.212  531.946   0.0000   0.0000  617.212  531.946  ?   ?    27.839   9.6557 0.000000 9.655727 
1 1 1   -8   18    6 o   48.274   16.462  2152.52  1544.04  2152.52  1544.04   0.0000   0.0000   48.274   16.462  ?   ?  0.000000 16.46248 
1 1 1   -8   18    7 o  110.774   11.670 10837.88  2063.45 10837.88  2063.45   0.0000   0.0000  110.774   11.670  ?   ?  0.000000 11.67034 
1 1 1   -8   19    1 o   64.078   7.2558  3458.45  740.160  2687.96  1228.91  3897.06  927.198   53.910   13.957   67.545   8.6709 -13.63550 16.43139 
1 1 1   -8   19    2 o   18.467   9.1817 -2505.6450  1071.40 -1956.9160  1294.02 -3701.8430  1910.56   22.950   11.135   25.637   12.659 -2.686642 16.85980 
1 1 1   -8   19    3 o  119.459   8.0810 12018.92  1555.16   0.0000   0.0000 12018.92  1555.16  ?   ?   119.459   8.0810 0.000000 8.080955 
1 1 1   -8   19    4 o   76.135   7.9094  4909.99  961.611  5597.97  1821.28  4644.06  1132.30   77.346   15.072   73.198   9.7910 4.147919 17.97330 
1 1 1   -7  -19    1 o   53.347   16.611  2617.21  1589.87 -1020.2110  4845.12  3056.13  1683.06   52.388   24.227   57.195   16.950 -4.806801 29.56800 
1 1 1   -7  -19    2 o   26.256   12.335 -1208.5179  1337.36 -1208.5179  1337.36   0.0000   0.0000   26.256   12.335  ?   ?  0.000000 12.33483 
1 1 1   -7  -19    3 o  127.918   10.799 13993.67  2217.65 14406.37  2606.35 12911.26  4220.99  128.557   12.676  112.189   23.946 16.36822 27.09410 
1 1 1   -7  -19    4 o   60.493   13.285  3289.30  1266.65  2836.83  1799.06  3734.06  1783.66   55.359   17.727   63.006   17.053 -7.646389 24.59766 
1 1 1   -7  -19    5 o   66.925   11.756  3928.79  1228.50  3592.20  1722.48  4277.26  1752.62   61.965   16.752   67.892   16.163 -5.927574 23.27818 
1 1 1   -7  -19    6 o   59.572   12.685  3160.19  1187.03  2692.16  1758.70  3551.81  1608.74   54.281   17.542   61.986   15.929 -7.704941 23.69524 
1 1 1   -7  -19    7 o   26.602   12.138 -622.6340  1161.14 -673.0010  1931.41 -594.1268  1453.04   35.036   15.856   30.367   13.747 4.669809 20.98536 
1 1 1   -7  -19    8 o   71.444   15.319  4636.00  1720.32   0.0000   0.0000  4636.00  1720.32  ?   ?    71.444   15.319 0.000000 15.31869 
1 1 1   -7  -19    9 o   43.562   15.237  1551.06  1326.05  1700.76  2194.21  1464.93  1664.37   49.065   19.130   44.654   16.849 4.411194 25.49211 
1 1 1   -7  -19   10 o  266.458   10.565 59812.42  4561.86 58360.20  7098.57 60834.14  5954.17  254.757   17.297  264.732   13.928 -9.975204 22.20749 
1 1 1   -7  -19   11 o   57.199   15.472  2976.46  1468.82  872.453  2379.67  4271.38  1866.88   45.736   19.143   67.937   16.999 -22.20198 25.60072 
1 1 1   -7  -18    1 o   50.047   20.692  1582.03  2732.00   0.0000   0.0000  1582.03  2732.00  ?   ?    50.047   20.692 0.000000 20.69154 
1 1 1   -7  -18    2 o  136.902   18.529 17592.21  4005.14   0.0000   0.0000 17592.21  4005.14  ?   ?   136.902   18.529 0.000000 18.52918 
1 1 1   -7  -18    3 o  108.074   13.146 10241.06  2254.95 10241.06  2254.95   0.0000   0.0000  108.074   13.146  ?   ?  0.000000 13.14619 
1 1 1   -7  -18    4 o  161.747   13.246 22769.83  3441.45 22769.83  3441.45   0.0000   0.0000  161.747   13.246  ?   ?  0.000000 13.24568 
1 1 1   -7  -18    5 o   69.411   15.000  4373.13  1638.00  4363.37  1773.65  4429.75  4270.58   68.803   16.179   68.480   26.691 0.3237457 31.21189 
1 1 1   -7  -18    6 f  102.461   11.011  8987.11  1799.56  9128.31  2091.10  8583.99  3533.33  102.284   12.903   91.937   23.597 10.34705 26.89411 
1 1 1   -7  -18    7 o   98.764   11.264  8383.39  1770.49  8312.16  1991.72  8651.69  3865.27   97.483   12.927   90.720   25.325 6.763016 28.43327 
1 1 1   -7  -18    8 o  139.291   9.5769 16373.45  2148.60 16805.73  2458.15 14974.04  4422.80  140.314   10.896  122.305   23.163 18.00893 25.59797 
1 1 1   -7  -18    9 o   53.868   16.363  2671.83  1554.26  2923.25  1710.76  1483.25  3719.73   56.062   17.194   54.571   23.427 1.491169 29.05924 
1 1 1   -7  -18   10 o   62.780   15.543  3645.13  1572.92  3524.33  1744.89  4168.90  3633.41   61.216   16.989   65.561   24.857 -4.345081 30.10865 
1 1 1   -7  -18   11 o  104.218   12.298  9446.31  2036.94 10524.80  2355.18  6244.82  4057.80  109.276   13.593   76.322   26.657 32.95404 29.92307 
1 1 1   -7  -18   13 o   42.824   17.193  1013.80  1821.08  1398.91  2020.84 -650.3688  4200.87   46.496   18.291   51.542   23.350 -5.046227 29.66087 
1 1 1   -7  -18   14 o  152.383   12.210 19855.96  2989.82 14553.39  3313.67 43075.44  6934.13  127.661   16.396  215.992   20.039 -88.33085 25.89212 
1 1 1   -7  -17    1 o  118.826   6.8962 11667.92  1322.23 12594.11  1942.26 10867.90  1805.11  122.241   9.8894  113.492   9.9144 8.749077 14.00341 
1 1 1   -7  -17    2 o  168.155   8.0788 23428.11  2201.48 24476.82  3494.79 22738.21  2834.57  168.623   12.887  163.980   10.726 4.642670 16.76668 
1 1 1   -7  -17    3 o   94.510   11.718  7671.56  1756.17   0.0000   0.0000  7671.56  1756.17  ?   ?    94.510   11.718 0.000000 11.71784 
1 1 1   -7  -17    4 o   85.484   12.049  6308.53  1622.84  6179.34  4028.53  6333.55  1773.07   77.993   26.591   85.115   13.289 -7.121643 29.72704 
1 1 1   -7  -17    5 o  100.413   10.534  8547.37  1688.58  8547.37  1688.58   0.0000   0.0000  100.413   10.534  ?   ?  0.000000 10.53407 
1 1 1   -7  -17    6 o   98.310   11.257  8242.25  1761.12  8242.25  1761.12   0.0000   0.0000   98.310   11.257  ?   ?  0.000000 11.25735 
1 1 1   -7  -17    7 o  138.784   7.7929 15953.71  1745.54 16777.10  2750.54 15398.49  2258.65  140.153   12.233  135.206   10.388 4.946884 16.04858 
1 1 1   -7  -17    8 o  148.410   8.4534 18294.21  2024.65 18052.82  2311.76 19088.97  4194.72  146.824   9.7718  145.474   18.191 1.350067 20.64961 
1 1 1   -7  -17    9 o   93.665   7.4243  7268.92  1117.68  6879.35  1520.44  7726.95  1648.60   90.073   10.621   95.434   10.853 -5.361015 15.18507 
1 1 1   -7  -17   10 o   64.747   10.302  3583.24  1044.71  3465.39  1668.57  3659.23  1339.83   61.812   16.391   64.462   13.268 -2.649677 21.08789 
1 1 1   -7  -17   11 o  238.100   8.3762 46971.12  3231.94 48537.25  4661.94 45521.92  4484.53  238.948   12.079  231.464   11.997 7.484024 17.02409 
1 1 1   -7  -17   12 o   59.645   9.8257  3051.14  916.643  3279.22  1554.26  2929.50  1135.06   59.921   15.786   57.545   12.527 2.375854 20.15256 
1 1 1   -7  -17   13 o   68.097   10.456  3997.70  1116.94  4056.15  1626.88  3945.58  1536.19   66.539   15.394   65.879   14.756 0.6601639 21.32373 
1 1 1   -7  -17   14 o   70.966   11.510  4382.37  1278.31  4127.08  1901.61  4592.85  1726.63   66.314   17.457   70.912   15.461 -4.597763 23.31915 
1 1 1   -7  -17   15 o   42.951   16.905  1136.34  1727.17  1101.27  1871.88  1337.18  4479.85   43.725   17.474   58.743   25.464 -15.01871 30.88337 
1 1 1   -7  -17   16 o  131.104   12.537 14739.74  2631.02 14470.65  3050.98 15520.36  5196.47  128.447   14.936  123.539   26.733 4.907646 30.62251 
1 1 1   -7  -16    2 o  151.551   7.9348 18938.54  1941.94 20088.26  2500.91 17192.65  3081.86  155.320   9.9890  142.028   13.555 13.29224 16.83772 
1 1 1   -7  -16    3 o  222.278   8.3142 40668.67  2994.84 44104.57  3794.10 34989.30  4877.97  230.594   10.153  202.180   14.995 28.41431 18.10918 
1 1 1   -7  -16    4 o  209.352   15.047 37473.06  5070.80   0.0000   0.0000 37473.06  5070.80  ?   ?   209.352   15.047 0.000000 15.04702 
1 1 1   -7  -16    5 o  161.111   13.272 21981.15  3434.22   0.0000   0.0000 21981.15  3434.22  ?   ?   161.111   13.272 0.000000 13.27174 
1 1 1   -7  -16    6 o  247.085   11.192 50842.70  4481.52 63540.53  6968.34 41886.21  5852.39  272.146   15.869  220.288   16.514 51.85808 22.90320 
1 1 1   -7  -16    7 o   53.810   20.453  2047.80  2463.82  2047.80  2463.82   0.0000   0.0000   53.810   20.453  ?   ?  0.000000 20.45317 
1 1 1   -7  -16    9 o   46.817   13.751  1900.19  1111.93  1421.62  2270.68  2051.15  1275.31   48.843   19.333   48.682   14.829 0.1604309 24.36547 
1 1 1   -7  -16   10 o   86.242   18.592  6799.84  2521.87  6799.84  2521.87   0.0000   0.0000   86.242   18.592  ?   ?  0.000000 18.59200 
1 1 1   -7  -16   11 o   81.031   8.2312  5478.04  1065.86  5194.68  1462.98  5798.59  1556.02   77.651   12.014   82.108   12.053 -4.457710 17.01809 
1 1 1   -7  -16   12 o  155.799   6.8263 19933.35  1723.49 21203.00  2539.26 18848.81  2346.86  159.245   9.8886  150.203   9.6934 9.041672 13.84729 
1 1 1   -7  -16   13 o   29.493   11.482  479.512  789.511  559.491  1440.02  445.139  944.045   37.044   15.136   30.997   12.402 6.046350 19.56791 
1 1 1   -7  -16   14 o  132.016   7.3612 14404.23  1568.55 14204.12  2202.56 14610.15  2234.31  129.758   10.566  131.611   10.565 -1.852936 14.94212 
1 1 1   -7  -16   15 o   61.836   11.988  3358.86  1157.92  3419.67  1753.80  3311.87  1541.72   60.721   17.097   60.137   15.664 0.5849457 23.18786 
1 1 1   -7  -16   16 o  129.882   8.1577 14067.15  1708.28 15217.23  2702.96 13302.27  2204.32  132.488   12.747  124.850   11.008 7.637924 16.84187 
1 1 1   -7  -16   17 o   19.931   8.5584 -17.9752  496.699   4.4743  501.688 -1129.9940  3530.91   20.253   8.6462   46.398   21.169 -26.14488 22.86678 
1 1 1   -7  -16   18 o   92.745   15.789  7677.72  2287.96  5437.32  2454.94 22486.67  6311.60   75.948   19.758  149.138   27.114 -73.19040 33.54940 
1 1 1   -7  -15    1 o   63.673   11.506  3484.08  1143.57  3953.95  2666.76  3378.21  1265.87   66.327   21.614   62.263   12.967 4.064224 25.20517 
1 1 1   -7  -15    2 o  137.228   9.6174 15675.39  2125.21 14271.02  3601.06 16425.92  2632.54  126.799   18.033  139.595   11.746 -12.79535 21.52140 
1 1 1   -7  -15    3 o   56.603   13.315  2810.86  1200.89  2743.64  2821.03  2825.73  1327.14   59.146   22.012   56.560   14.432 2.586315 26.32134 
1 1 1   -7  -15    4 o  131.388   7.0718 14197.79  1500.17 13830.19  1909.04 14791.28  2425.69  129.016   9.1910  132.578   11.401 -3.562149 14.64461 
1 1 1   -7  -15    5 o  201.234   9.3766 33500.51  3057.75 31250.01  4278.79 35849.41  4371.33  191.600   13.875  205.749   13.180 -14.14961 19.13663 
1 1 1   -7  -15    6 o  339.784   22.555 104782.60 12348.61   0.0000   0.0000 104782.60 12348.61  ?   ?   339.784   22.555 0.000000 22.55456 
1 1 1   -7  -15    7 o   62.457   17.284  3475.52  1808.71  3475.52  1808.71   0.0000   0.0000   62.457   17.284  ?   ?  0.000000 17.28427 
1 1 1   -7  -15    8 o   63.774   16.728  3612.12  1750.31  3612.12  1750.31   0.0000   0.0000   63.774   16.728  ?   ?  0.000000 16.72840 
1 1 1   -7  -15    9 o  112.546   12.038 10668.56  2161.49 10819.24  2746.59 10423.41  3503.27  111.972   15.557  107.389   20.883 4.582176 26.04033 
1 1 1   -7  -15   10 o  257.664   12.439 55433.27  5193.87 44397.92  7552.67 65334.40  7154.02  223.766   21.076  276.655   16.026 -52.88893 26.47717 
1 1 1   -7  -15   11 o   82.295   10.880  5710.33  1415.36 11621.33  2925.97  3904.73  1617.15  115.835   16.016   66.602   15.304 49.23228 22.15253 
1 1 1   -7  -15   12 o   46.443   19.191  839.482  2348.40  839.482  2348.40   0.0000   0.0000   46.443   19.191  ?   ?  0.000000 19.19130 
1 1 1   -7  -15   13 o   49.150   13.576  2118.40  1117.10  1910.61  2816.56  2157.19  1216.91   54.380   21.530   49.621   14.331 4.759399 25.86333 
1 1 1   -7  -15   14 o   46.336   20.305  -3.4241  2915.22  -3.4241  2915.22   0.0000   0.0000   46.336   20.305  ?   ?  0.000000 20.30538 
1 1 1   -7  -15   15 o   29.781   11.235  561.181  739.992  601.409  1115.51  529.567  988.904   34.192   13.545   32.255   12.761 1.937447 18.60977 
1 1 1   -7  -15   16 o   47.840   16.357  1915.64  1524.40  1900.75  1636.13  2013.61  4197.16   48.159   16.921   60.314   25.344 -12.15504 30.47317 
1 1 1   -7  -15   17 o   81.054   9.4071  5566.38  1212.64  5522.12  1888.07  5597.45  1582.09   78.019   15.480   79.945   12.632 -1.925949 19.97967 
1 1 1   -7  -15   18 o   82.124   6.2357  5570.31  823.682  5396.21  948.598  6103.86  1660.61   80.527   7.3502   83.689   12.638 -3.162308 14.62023 
1 1 1   -7  -15   19 f   67.907   29.255  2630.20  5839.62   0.0000   0.0000  2630.20  5839.62  ?   ?    67.907   29.255 0.000000 29.25472 
1 1 1   -7  -14    1 o  210.910   8.4598 36743.14  2891.42 31872.63  5203.94 38918.20  3477.61  190.382   17.048  216.290   9.9218 -25.90741 19.72499 
1 1 1   -7  -14    2 o   78.358   8.7055  5132.35  1086.76   0.0000   0.0000  5132.35  1086.76  ?   ?    78.358   8.7055 0.000000 8.705544 
1 1 1   -7  -14    3 o  104.533   15.741  9581.13  2583.85   0.0000   0.0000  9581.13  2583.85  ?   ?   104.533   15.741 0.000000 15.74128 
1 1 1   -7  -14    4 o  154.898   14.664 20647.12  3637.18   0.0000   0.0000 20647.12  3637.18  ?   ?   154.898   14.664 0.000000 14.66441 
1 1 1   -7  -14    5 o  111.020   16.287 10826.56  2843.16   0.0000   0.0000 10826.56  2843.16  ?   ?   111.020   16.287 0.000000 16.28745 
1 1 1   -7  -14    6 o   57.832   10.963  2876.28  989.799  3135.14  1104.59  1821.43  2229.81   60.222   11.740   50.990   19.439 9.231857 22.70959 
1 1 1   -7  -14    7 o  144.478   14.850 18012.99  3427.43   0.0000   0.0000 18012.99  3427.43  ?   ?   144.478   14.850 0.000000 14.85031 
1 1 1   -7  -14    8 o   40.775   17.963 -286.5377  2308.27   0.0000   0.0000 -286.5377  2308.27  ?   ?    40.775   17.963 0.000000 17.96267 
1 1 1   -7  -14    9 o   88.063   9.9011  6509.75  1388.47  6509.75  1388.47   0.0000   0.0000   88.063   9.9011  ?   ?  0.000000 9.901053 
1 1 1   -7  -14   10 o   51.014   17.279  2153.45  1700.85  2153.45  1700.85   0.0000   0.0000   51.014   17.279  ?   ?  0.000000 17.27881 
1 1 1   -7  -14   11 o  112.952   6.8950 10477.22  1256.03  9940.91  2406.88 10677.93  1472.42  107.756   14.123  113.764   8.0385 -6.008133 16.25086 
1 1 1   -7  -14   12 o  153.509   6.8742 19267.54  1710.07 19106.30  2165.29 19534.83  2787.80  152.180   8.8179  153.006   11.324 -0.8260956 14.35214 
1 1 1   -7  -14   13 o  161.929   9.7914 21711.15  2557.28 26374.26  4632.07 19666.74  3067.05  175.240   16.506  153.064   12.473 22.17622 20.68871 
1 1 1   -7  -14   14 o  117.089   21.494 12499.64  3928.02 12499.64  3928.02   0.0000   0.0000  117.089   21.494  ?   ?  0.000000 21.49353 
1 1 1   -7  -14   15 o   27.308   10.438  440.167  643.859  440.167  643.859   0.0000   0.0000   27.308   10.438  ?   ?  0.000000 10.43751 
1 1 1   -7  -14   16 o   46.582   8.2028  1841.00  596.593  1841.00  596.593   0.0000   0.0000   46.582   8.2028  ?   ?  0.000000 8.202814 
1 1 1   -7  -14   17 o  175.193   8.6395 25395.99  2452.81 24917.78  3273.42 26008.25  3703.93  171.622   11.842  174.476   13.198 -2.853226 17.73184 
1 1 1   -7  -14   18 o  134.308   8.1356 15006.56  1762.35 15135.95  2695.76 14909.99  2328.97  132.460   12.715  132.496   10.945 -0.3639221E-01 16.77666 
1 1 1   -7  -14   19 o   97.890   7.3606  7962.96  1159.09  8654.90  1462.99  6796.38  1899.62  101.471   8.9901   87.673   13.829 13.79739 16.49409 
1 1 1   -7  -14   20 o   85.694   13.883  6437.89  1861.93  7059.94  2002.24  2460.49  5062.94   89.640   14.261   64.943   27.590 24.69652 31.05762 
1 1 1   -7  -13    2 o   73.410   17.412  4818.13  2040.00   0.0000   0.0000  4818.13  2040.00  ?   ?    73.410   17.412 0.000000 17.41163 
1 1 1   -7  -13    3 o  210.019   7.9841 36218.14  2717.31 34648.21  3269.36 39725.61  4886.75  204.709   9.8553  216.609   13.996 -11.90057 17.11798 
1 1 1   -7  -13    4 f  144.628   5.6178 17059.55  1316.66 16410.21  1819.23 17773.84  1908.03  141.164   7.9853  146.912   8.0450 -5.747772 11.33522 
1 1 1   -7  -13    5 f  101.054   8.2220  8442.70  1334.77  8619.72  1580.74  8002.90  2491.56  101.722   9.7072   95.503   16.707 6.218330 19.32273 
1 1 1   -7  -13    6 o  214.909   8.0735 37928.61  2811.71 38695.86  3484.80 36497.39  4759.52  216.328   9.9405  207.488   14.241 8.840378 17.36749 
1 1 1   -7  -13    7 o  197.063   9.7520 32096.71  3114.26 32096.71  3114.26   0.0000   0.0000  197.063   9.7520  ?   ?  0.000000 9.752033 
1 1 1   -7  -13    8 o   44.184   10.689  1683.95  756.996  1655.31  882.446  1763.73  1472.98   43.815   12.052   46.882   16.079 -3.066841 20.09372 
1 1 1   -7  -13    9 o  209.291   14.625 37351.45  4929.14   0.0000   0.0000 37351.45  4929.14  ?   ?   209.291   14.625 0.000000 14.62523 
1 1 1   -7  -13   11 o   54.747   11.342  2590.62  973.196  2590.62  973.196   0.0000   0.0000   54.747   11.342  ?   ?  0.000000 11.34228 
1 1 1   -7  -13   12 o  161.049   8.5941 21439.15  2234.82 19379.15  2887.38 24517.18  3529.45  151.750   11.835  170.214   12.891 -18.46404 17.49994 
1 1 1   -7  -13   13 o   95.907   6.9531  7566.53  1073.31  5947.90  2077.03  8156.23  1253.67   82.221   16.165   99.395   7.8471 -17.17406 17.96879 
1 1 1   -7  -13   14 o  118.904   6.0324 11563.43  1158.56 12137.71  1376.74 10169.88  2144.62  121.631   7.0145  109.863   12.255 11.76817 14.12030 
1 1 1   -7  -13   15 o   92.331   6.1665  6988.90  917.356  4083.05  1208.84 10934.71  1408.64   69.351   11.133  115.286   7.5822 -45.93476 13.46958 
1 1 1   -7  -13   16 o  130.761   9.9848 14257.14  2099.81 14257.14  2099.81   0.0000   0.0000  130.761   9.9848  ?   ?  0.000000 9.984849 
1 1 1   -7  -13   17 o   20.423   8.5360   72.862  472.233   72.862  472.233   0.0000   0.0000   20.423   8.5360  ?   ?  0.000000 8.536043 
1 1 1   -7  -13   18 o   96.485   6.0772  7648.65  945.357  8467.72  1138.50  5829.90  1696.51  101.324   6.9762   81.997   13.217 19.32677 14.94488 
1 1 1   -7  -13   19 o  176.944   6.6525 25744.52  1907.55 25563.93  2448.47 26023.39  3042.70  175.459   8.6112  175.559   10.747 -0.1001587 13.77116 
1 1 1   -7  -13   20 o   52.743   12.661  2477.91  1068.42  2617.74  1558.37  2353.89  1467.65   53.670   16.402   51.196   15.963 2.473877 22.88769 
1 1 1   -7  -13   21 o   33.111   14.627 -279.5880  1540.92  177.551  1616.19 -4847.6621  5108.98   36.300   15.508   47.881   22.950 -11.58062 27.69883 
1 1 1   -7  -12    1 o   93.313   5.5069  7122.02  829.039  7310.42  1190.31  6944.53  1155.35   94.089   7.8792   91.694   7.8510 2.394829 11.12297 
1 1 1   -7  -12    2 o  205.663   6.6111 34563.44  2203.38 33940.80  3097.65 35201.09  3134.77  202.923   9.4198  206.679   9.3595 -3.755569 13.27908 
1 1 1   -7  -12    3 o  286.553   8.5821 67470.86  3985.27 65776.83  5628.95 69173.42  5643.11  280.839   12.368  288.185   12.083 -7.346466 17.29127 
1 1 1   -7  -12    4 o   44.811   6.5479  1673.99  461.464  1638.20  683.116  1704.03  625.855   43.721   9.8748   44.757   8.9419 -1.035168 13.32172 
1 1 1   -7  -12    5 o  178.972   9.0655 26421.14  2620.68 26167.31  3509.24 26741.21  3940.56  176.793   12.326  178.030   13.766 -1.237488 18.47757 
1 1 1   -7  -12    6 o   28.411   10.732  492.251  675.755  444.729  735.547  749.412  1711.07   28.647   11.102   41.183   16.619 -12.53647 19.98598 
1 1 1   -7  -12    7 o  101.178   6.1696  8385.14  1006.73  8457.01  1927.28  8358.17  1180.61  100.103   12.128  100.803   7.2762 -0.7004852 14.14349 
1 1 1   -7  -12    8 o   88.713   5.9261  6447.60  847.040  7729.49  1618.95  5964.43  993.936   96.108   10.569   85.065   7.2804 11.04325 12.83425 
1 1 1   -7  -12    9 o  155.768   5.8760 19791.32  1483.25 20059.68  2094.23 19521.22  2101.04  156.091   8.3092  153.932   8.4550 2.158279 11.85453 
1 1 1   -7  -12   10 o   69.133   7.9026  3969.74  869.442   0.0000   0.0000  3969.74  869.442  ?   ?    69.133   7.9026 0.000000 7.902606 
1 1 1   -7  -12   11 f  112.410   7.4117 10400.97  1342.57   0.0000   0.0000 10400.97  1342.57  ?   ?   112.410   7.4117 0.000000 7.411718 
1 1 1   -7  -12   12 o  160.357   11.474 21556.65  2961.86 21556.65  2961.86   0.0000   0.0000  160.357   11.474  ?   ?  0.000000 11.47362 
1 1 1   -7  -12   13 o  127.332   10.204 13545.54  2087.95 13545.54  2087.95   0.0000   0.0000  127.332   10.204  ?   ?  0.000000 10.20446 
1 1 1   -7  -12   14 o   77.016   10.295  5002.48  1252.71  5002.48  1252.71   0.0000   0.0000   77.016   10.295  ?   ?  0.000000 10.29492 
1 1 1   -7  -12   15 o  111.705   6.1088 10213.93  1101.63 10604.66  1615.89  9874.62  1505.81  113.201   8.8798  109.290   8.5710 3.910187 12.34149 
1 1 1   -7  -12   16 o  145.302   7.3745 17324.21  1730.74 20310.89  2603.36 14958.64  2316.90  156.450   10.326  134.024   10.758 22.42570 14.91229 
1 1 1   -7  -12   17 o   19.226   8.1983  -0.5383  450.077  -0.5383  450.077   0.0000   0.0000   19.226   8.1983  ?   ?  0.000000 8.198264 
1 1 1   -7  -12   18 o   58.688   8.9547  2913.18  824.666  2913.18  824.666   0.0000   0.0000   58.688   8.9547  ?   ?  0.000000 8.954733 
1 1 1   -7  -12   19 o  225.365   7.1711 41733.81  2618.95 39303.52  3538.91 44676.29  3894.00  217.250   10.052  231.414   10.384 -14.16411 14.45211 
1 1 1   -7  -12   20 o   78.204   6.3624  5055.55  799.330  5351.88  922.014  4159.00  1603.75   80.271   7.1633   67.947   14.969 12.32366 16.59477 
1 1 1   -7  -12   21 o  147.145   8.2210 18040.74  1952.48 19011.56  2981.92 17312.17  2583.24  148.435   12.513  142.418   11.285 6.016647 16.85058 
1 1 1   -7  -12   22 o  100.819   13.507  8836.02  2151.24  9109.24  2327.65  7235.75  5633.28  101.877   14.509   83.031   31.065 18.84601 34.28625 
1 1 1   -7  -11    1 o   40.890   10.154  1431.06  669.791  813.958  1318.36  1645.76  777.626   38.245   14.851   43.797   10.978 -5.551617 18.46814 
1 1 1   -7  -11    2 o  102.902   7.2908  8693.87  1207.90  8520.95  1894.92  8812.23  1567.69  100.800   11.825  103.140   9.4857 -2.339828 15.15948 
1 1 1   -7  -11    3 o   99.326   6.7339  8086.12  1077.49 10936.06  1778.44  6433.29  1354.36  114.965   9.6347   87.966   9.6599 26.99955 13.64341 
1 1 1   -7  -11    4 o   47.761   7.9443  1914.78  593.270  1202.17  1108.53  2200.81  702.315   39.938   13.934   51.114   8.7961 -11.17575 16.47803 
1 1 1   -7  -11    5 o  151.457   8.0373 18825.79  1965.63 19063.66  2942.76 18634.17  2641.25  151.211   12.111  149.873   10.951 1.338074 16.32773 
1 1 1   -7  -11    6 o  131.147   7.6612 14113.74  1621.14 13820.57  2490.42 14329.31  2135.54  128.577   12.094  131.547   10.095 -2.969986 15.75376 
1 1 1   -7  -11    7 o   90.516   5.6031  6698.35  817.848  6480.03  1044.34  7044.59  1315.15   88.740   7.3277   92.226   8.9107 -3.485909 11.53672 
1 1 1   -7  -11    8 o  228.249   7.1622 42587.51  2649.17 42438.51  3741.39 42737.31  3751.61  226.835   10.178  227.635   10.170 -0.8003082 14.38832 
1 1 1   -7  -11    9 o  267.774   8.2027 58802.69  3559.42 57901.67  5023.62 59711.04  5043.99  264.061   11.740  268.230   11.604 -4.168732 16.50682 
1 1 1   -7  -11   10 o  148.606   5.5583 17996.06  1338.55 18029.78  1878.69 17961.30  1907.63  148.124   7.8546  147.805   7.9940 0.3191528 11.20713 
1 1 1   -7  -11   11 o   44.078   8.5901  1649.19  591.538   0.0000   0.0000  1649.19  591.538  ?   ?    44.078   8.5901 0.000000 8.590056 
1 1 1   -7  -11   12 f  153.227   12.357 19708.49  3042.36   0.0000   0.0000 19708.49  3042.36  ?   ?   153.227   12.357 0.000000 12.35743 
1 1 1   -7  -11   13 o   45.250   11.619  1770.57  856.412  1770.57  856.412   0.0000   0.0000   45.250   11.619  ?   ?  0.000000 11.61901 
1 1 1   -7  -11   14 o  128.858   10.331 13869.83  2139.16 13869.83  2139.16   0.0000   0.0000  128.858   10.331  ?   ?  0.000000 10.33106 
1 1 1   -7  -11   15 o   26.668   10.464  359.520  659.868  322.689  709.890  593.579  1789.56   26.982   10.769   40.658   16.773 -13.67627 19.93205 
1 1 1   -7  -11   16 o   74.967   4.7158  4591.95  569.984  4336.62  703.685  5079.06  971.955   72.647   6.0318   78.329   7.7592 -5.682068 9.827941 
1 1 1   -7  -11   17 o  157.527   6.5390 20267.76  1669.25 19866.53  2003.61 21178.14  3018.05  155.462   7.9800  159.210   11.781 -3.748581 14.22952 
1 1 1   -7  -11   18 o   57.427   8.8723  2779.02  799.060  2779.02  799.060   0.0000   0.0000   57.427   8.8723  ?   ?  0.000000 8.872323 
1 1 1   -7  -11   19 o  143.263   7.8020 16961.82  1804.50 17630.88  2432.74 16143.44  2690.58  144.973   10.425  137.842   12.170 7.130753 16.02439 
1 1 1   -7  -11   20 o   82.134   5.6523  5540.48  747.736  5342.82  904.159  5968.18  1330.00   80.356   7.0137   84.125   9.9486 -3.769516 12.17237 
1 1 1   -7  -11   21 o  224.083   11.974 42929.57  4332.25 43363.29  5529.56 42240.18  6971.46  221.357   15.513  211.916   20.559 9.441040 25.75507 
1 1 1   -7  -11   22 o   59.292   16.388  3224.79  1627.16  3399.28  1726.59  1839.28  4865.26   60.713   16.918   61.316   26.558 -0.6033745 31.48901 
1 1 1   -7  -11   23 o  102.070   14.377  9145.45  2312.12  7771.11  2461.60 19441.79  6737.69   92.556   17.040  132.863   31.730 -40.30637 36.01601 
1 1 1   -7  -10    1 o  169.667   8.3193 23527.02  2287.39 23438.97  3329.24 23605.75  3148.06  168.071   12.309  168.900   11.571 -0.8289032 16.89408 
1 1 1   -7  -10    2 o   74.250   6.6953  4527.21  796.939  3643.20  1467.16  4897.21  949.174   65.039   14.309   77.091   7.7009 -12.05141 16.24950 
1 1 1   -7  -10    3 o   50.021   7.3942  2083.85  581.318  1575.50  1117.92  2272.25  680.568   43.918   13.964   52.106   8.3413 -8.187653 16.26592 
1 1 1   -7  -10    4 o  367.339   22.303 116200.70 13213.88   0.0000   0.0000 116200.70 13213.88  ?   ?   367.339   22.303 0.000000 22.30320 
1 1 1   -7  -10    5 o  307.223   18.878 80068.59  9353.35 80068.59  9353.35   0.0000   0.0000  307.223   18.878  ?   ?  0.000000 18.87842 
1 1 1   -7  -10    6 o  163.520   8.2695 21907.15  2184.20 20498.31  3184.33 23158.96  3001.61  157.004   12.622  167.404   11.128 -10.39990 16.82710 
1 1 1   -7  -10    7 o   37.941   8.6677  1224.48  521.258  1828.53  1109.38  1053.33  590.502   46.531   13.754   35.334   9.9108 11.19733 16.95300 
1 1 1   -7  -10    8 f  159.097   8.0335 20748.87  2064.51 20792.74  3017.67 20710.26  2830.61  158.200   11.857  158.120   11.118 0.7977295E-01 16.25395 
1 1 1   -7  -10    9 f   52.291   7.5388  2279.63  620.370  2534.91  1176.35  2181.27  730.159   54.142   13.464   50.799   9.2088 3.343754 16.31198 
1 1 1   -7  -10   10 o  122.364   10.961 12465.93  2150.45 12465.93  2150.45   0.0000   0.0000  122.364   10.961  ?   ?  0.000000 10.96092 
1 1 1   -7  -10   11 o   84.908   5.5277  5897.60  756.442  6050.31  979.545  5671.97  1190.62   85.741   7.1141   82.598   9.0427 3.142365 11.50573 
1 1 1   -7  -10   12 o   60.296   16.899  3194.15  1717.52   0.0000   0.0000  3194.15  1717.52  ?   ?    60.296   16.899 0.000000 16.89897 
1 1 1   -7  -10   13 o  195.340   8.9884 31394.17  2845.31   0.0000   0.0000 31394.17  2845.31  ?   ?   195.340   8.9884 0.000000 8.988405 
1 1 1   -7  -10   14 o  241.085   8.4449 47789.81  3299.28 45758.79  5566.15 48889.89  4096.47  231.965   14.886  242.928   10.406 -10.96394 18.16237 
1 1 1   -7  -10   15 o  196.855   13.189 32782.48  4182.93 32782.48  4182.93   0.0000   0.0000  196.855   13.189  ?   ?  0.000000 13.18857 
1 1 1   -7  -10   16 o  125.407   7.8692 12978.33  1591.11 12361.25  2016.91 13995.20  2589.11  121.580   10.335  128.485   12.597 -6.905357 16.29396 
1 1 1   -7  -10   17 o  142.469   6.5511 16588.93  1512.47 18728.52  2423.82 15224.55  1935.54  150.204   10.015  135.730   8.8481 14.47354 13.36392 
1 1 1   -7  -10   18 o   64.247   7.4510  3423.50  761.350  3998.92  908.677  2067.86  1394.73   69.336   8.2490   49.483   15.583 19.85260 17.63171 
1 1 1   -7  -10   19 o  110.637   9.2319 10184.80  1640.06 10184.80  1640.06   0.0000   0.0000  110.637   9.2319  ?   ?  0.000000 9.231859 
1 1 1   -7  -10   20 o   60.528   10.737  3148.32  1014.56  3529.66  1191.18  2140.74  1936.24   63.785   11.964   51.416   18.372 12.36876 21.92362 
1 1 1   -7  -10   21 o   52.363   14.369  2438.50  1256.22  2207.14  1375.79  3598.73  3080.90   50.124   15.427   63.877   23.131 -13.75320 27.80341 
1 1 1   -7  -10   22 o  123.673   6.1499 12578.43  1232.54 12788.85  1508.22 12155.37  2138.58  124.032   7.5395  119.107   11.212 4.924438 13.51097 
1 1 1   -7  -10   23 o   52.901   16.252  2501.85  1527.66  2837.26  1641.21  326.400  4179.75   55.983   16.772   54.293   24.031 1.690842 29.30517 
1 1 1   -7   -9    1 o  138.772   7.8998 15746.37  1769.19 16304.22  2331.79 14989.57  2715.95  140.779   10.292  134.435   12.614 6.344696 16.28045 
1 1 1   -7   -9    2 o   39.713   10.167  1339.08  657.081   0.0000   0.0000  1339.08  657.081  ?   ?    39.713   10.167 0.000000 10.16670 
1 1 1   -7   -9    3 o  264.766   9.0792 57228.29  3895.50 59892.71  6712.81 55875.44  4783.29  268.529   15.492  261.080   11.306 7.448517 19.17861 
1 1 1   -7   -9    4 o  126.883   7.2659 13150.72  1487.79 13411.11  2017.11 12840.04  2203.30  127.717   9.8212  124.716   11.015 3.000671 14.75752 
1 1 1   -7   -9    5 o  145.968   7.7033 17409.04  1815.71 18417.34  2504.21 16291.41  2636.50  149.648   10.391  140.418   11.693 9.229477 15.64240 
1 1 1   -7   -9    6 o  310.724   8.9550 78859.59  4509.16 77898.95  6373.19 79822.47  6380.63  307.555   12.787  311.384   12.645 -3.829620 17.98347 
1 1 1   -7   -9    7 o   58.485   5.2796  2802.16  494.980  2782.67  701.626  2821.48  698.399   57.927   7.6623   58.354   7.5633 -0.4267006 10.76636 
1 1 1   -7   -9    8 o  169.740   5.8761 23437.77  1616.33 23110.99  2279.85 23768.01  2291.88  168.212   8.3636  170.598   8.2901 -2.386200 11.77605 
1 1 1   -7   -9    9 o   72.381   6.7498  4305.68  782.586  3583.58  1275.69  4741.41  990.960   64.807   12.601   75.745   8.2044 -10.93817 15.03632 
1 1 1   -7   -9   10 o   88.210   6.8571  6383.50  972.498  5073.85  1505.93  7320.35  1273.69   77.397   12.427   94.219   8.4311 -16.82246 15.01736 
1 1 1   -7   -9   11 o  189.314   8.8560 29393.45  2716.90 35095.53  3822.81 23573.73  3862.05  205.710   11.514  167.345   14.381 38.36475 18.42231 
1 1 1   -7   -9   12 o   42.792   5.7527  1518.46  388.813  1534.04  407.992  1364.35  1283.22   42.967   6.0251   42.545   14.982 0.4219398 16.14843 
1 1 1   -7   -9   13 o  130.598   5.1590 13887.23  1091.84 15102.79  1494.48 12495.72  1598.99  135.953   6.7834  123.200   8.0534 12.75354 10.52952 
1 1 1   -7   -9   14 o   61.687   7.6259  3163.08  746.099   0.0000   0.0000  3163.08  746.099  ?   ?    61.687   7.6259 0.000000 7.625926 
1 1 1   -7   -9   15 o  103.387   7.0929  8791.11  1181.18   0.0000   0.0000  8791.11  1181.18  ?   ?   103.387   7.0929 0.000000 7.092936 
1 1 1   -7   -9   16 o   56.246   10.105  2698.68  887.170  2698.68  887.170   0.0000   0.0000   56.246   10.105  ?   ?  0.000000 10.10470 
1 1 1   -7   -9   17 o  155.946   11.432 20412.30  2868.95 20412.30  2868.95   0.0000   0.0000  155.946   11.432  ?   ?  0.000000 11.43220 
1 1 1   -7   -9   18 o   74.471   5.4966  4544.62  658.654  3538.09  861.230  5962.85  1022.30   65.123   8.3533   84.995   7.4990 -19.87246 11.22557 
1 1 1   -7   -9   21 o   68.887   6.1950  3917.20  684.178  3551.70  799.363  4918.45  1323.02   65.229   7.7114   75.889   11.085 -10.66036 13.50333 
1 1 1   -7   -9   22 o   21.108   8.1521  246.246  395.550  247.340  438.838  241.503  913.352   21.859   8.5460   28.779   11.936 -6.920115 14.68031 
1 1 1   -7   -9   23 o  107.196   27.483 12393.83  4796.59   0.0000   0.0000 12393.83  4796.59  ?   ?   107.196   27.483 0.000000 27.48265 
1 1 1   -7   -9   24 o   99.002   11.075  8358.71  1746.44 10783.61  2814.75  6840.87  2226.93  109.663   16.338   86.921   16.411 22.74202 23.15713 
1 1 1   -7   -8    1 o  300.370   12.405 73928.86  6038.40 72290.20  8474.75 75618.63  8605.93  294.778   17.825  301.570   17.687 -6.792023 25.11087 
1 1 1   -7   -8    2 o  108.057   12.590  9693.38  2163.37   0.0000   0.0000  9693.38  2163.37  ?   ?   108.057   12.590 0.000000 12.59048 
1 1 1   -7   -8    3 o  214.812   9.7876 37645.63  3407.14 40150.63  4742.62 34973.84  4897.97  220.820   13.316  205.645   14.796 15.17455 19.90569 
1 1 1   -7   -8    4 o  213.107   9.5834 37042.38  3309.59 39210.10  4638.40 34794.18  4723.71  218.231   13.178  205.237   14.292 12.99403 19.43989 
1 1 1   -7   -8    5 o  157.937   7.9632 20357.57  2031.54 20180.10  2780.65 20560.74  2975.27  156.732   11.018  158.074   11.698 -1.341248 16.06972 
1 1 1   -7   -8    6 o  208.787   9.4377 35567.60  3193.19 35967.13  4441.54 35140.17  4594.03  208.869   13.190  206.269   13.824 2.599762 19.10669 
1 1 1   -7   -8    7 o   66.882   7.0068  3678.86  748.150  4571.18  957.062  2276.84  1199.66   74.478   8.0582   51.720   13.980 22.75832 16.13608 
1 1 1   -7   -8    8 o  178.556   11.861 26282.05  3412.50   0.0000   0.0000 26282.05  3412.50  ?   ?   178.556   11.861 0.000000 11.86096 
1 1 1   -7   -8    9 o   77.260   5.2553  4872.70  654.060  4771.11  844.080  5025.37  1034.73   76.239   6.9071   78.042   8.3094 -1.803497 10.80529 
1 1 1   -7   -8   10 o   39.699   5.3847  1304.58  337.477  1611.64  418.941  737.057  569.552   44.103   6.0189   30.565   9.9900 13.53835 11.66306 
1 1 1   -7   -8   11 o   78.126   5.4477  4988.87  685.396  4117.00  916.441  6095.54  1032.50   70.512   8.1717   86.100   7.4741 -15.58862 11.07423 
1 1 1   -7   -8   12 o  165.502   8.0281 22410.39  2153.14 25642.04  3021.61 19076.68  3068.95  176.087   10.639  151.130   12.647 24.95670 16.52686 
1 1 1   -7   -8   13 o  275.628   9.2675 62459.12  4139.46 61910.70  5023.13 63619.72  7307.40  273.437   11.336  273.443   16.569 -0.5676270E-02 20.07574 
1 1 1   -7   -8   14 o  236.782   7.3186 45878.15  2808.22 48226.55  3936.49 43444.52  4007.30  241.719   10.049  229.100   10.794 12.61937 14.74772 
1 1 1   -7   -8   15 o  199.355   9.2256 32730.90  2980.41   0.0000   0.0000 32730.90  2980.41  ?   ?   199.355   9.2256 0.000000 9.225556 
1 1 1   -7   -8   16 o   59.308   14.998  3099.32  1442.32   0.0000   0.0000  3099.32  1442.32  ?   ?    59.308   14.998 0.000000 14.99755 
1 1 1   -7   -8   17 o   65.799   9.4529  3652.25  979.017  3652.25  979.017   0.0000   0.0000   65.799   9.4529  ?   ?  0.000000 9.452906 
1 1 1   -7   -8   18 o   73.475   9.8263  4543.92  1140.69  4543.92  1140.69   0.0000   0.0000   73.475   9.8263  ?   ?  0.000000 9.826341 
1 1 1   -7   -8   19 o  257.592   12.173 55313.78  5081.60 60296.52  6915.04 49463.95  7492.60  265.732   16.135  237.701   19.627 28.03036 25.40724 
1 1 1   -7   -8   20 o   95.151   6.6708  7445.69  1022.09  6745.58  1282.65  8663.61  1691.74   90.013   8.9103  101.659   10.416 -11.64585 13.70729 
1 1 1   -7   -8   21 o  122.793   4.9397 12305.44  982.941 12650.00  1395.27 11965.95  1384.96  123.871   6.9792  120.420   7.1289 3.451111 9.976534 
1 1 1   -7   -8   22 o   32.862   6.7965  919.385  349.993  961.377  522.569  885.226  471.319   33.488   9.2987   32.149   8.7931 1.339214 12.79785 
1 1 1   -7   -8   24 o   30.420   10.329  729.475  607.864  1134.26  1884.32  682.459  642.197   43.945   17.543   30.091   10.599 13.85373 20.49585 
1 1 1   -7   -7    1 o  180.831   6.4959 26565.83  1903.56 31084.57  2383.80 18613.25  3162.39  195.519   7.5236  150.201   13.124 45.31851 15.12770 
1 1 1   -7   -7    2 o  167.968   5.3612 22900.91  1459.30 22380.05  2037.57 23449.44  2091.00  165.900   7.5790  169.816   7.5984 -3.915802 10.73202 
1 1 1   -7   -7    3 o  254.705   8.9721 52827.65  3703.28 53033.02  4529.97 52413.86  6430.20  254.887   10.967  251.915   15.832 2.972290 19.25931 
1 1 1   -7   -7    4 o  167.150   5.6052 22682.42  1518.28 22122.07  2143.74 23246.36  2150.61  164.902   8.0221  169.055   7.8502 -4.152786 11.22403 
1 1 1   -7   -7    5 o  234.752   6.6705 44779.50  2537.59 42333.15  3572.65 47270.29  3604.95  227.893   9.6740  240.879   9.2352 -12.98627 13.37437 
1 1 1   -7   -7    6 o  137.811   5.4454 15418.59  1216.09 15433.78  1713.21 15403.16  1726.48  137.528   7.7183  137.383   7.7869 0.1452332 10.96395 
1 1 1   -7   -7    7 o  165.494   11.272 22490.03  3004.95 22490.03  3004.95   0.0000   0.0000  165.494   11.272  ?   ?  0.000000 11.27179 
1 1 1   -7   -7    8 o  139.937   7.6524 15984.46  1728.77 16342.93  2312.71 15530.51  2602.57  141.107   10.182  137.227   11.819 3.880341 15.59988 
1 1 1   -7   -7    9 o  233.507   10.128 44569.39  3832.41 43908.41  5353.61 45264.12  5488.60  230.313   14.417  233.807   14.558 -3.493988 20.48858 
1 1 1   -7   -7   10 o  387.143   11.235 122961.60  7048.59 133225.70  9950.62 112624.50  9985.90  400.856   15.318  367.742   16.757 33.11469 22.70311 
1 1 1   -7   -7   11 f  148.500   5.2430 17924.09  1261.72 18290.70  1745.58 17523.00  1825.81  149.805   7.1904  146.362   7.7252 3.443054 10.55374 
1 1 1   -7   -7   12 o  145.025   7.3149 17204.45  1713.57 18054.57  2391.92 16308.12  2456.07  147.967   10.035  140.376   10.882 7.590805 14.80222 
1 1 1   -7   -7   13 o   22.614   6.7094  422.752  263.601  403.547  316.999  465.797  474.575   22.707   7.4544   25.620   9.1017 -2.913458 11.76475 
1 1 1   -7   -7   14 o  175.533   5.6969 25108.02  1620.53 24500.97  2243.94 25769.73  2342.81  172.921   8.0077  177.306   8.1538 -4.384460 11.42834 
1 1 1   -7   -7   15 o  111.104   5.7605 10091.01  1033.59 11586.59  1650.11  9125.33  1325.94  118.444   8.6569  105.235   7.8312 13.20863 11.67344 
1 1 1   -7   -7   16 o   89.414   5.5452  6542.59  799.520  6442.30  1289.54  6605.21  1019.02   87.973   9.1807   89.567   7.0783 -1.594292 11.59261 
1 1 1   -7   -7   17 o  108.577   13.085 10051.97  2255.93   0.0000   0.0000 10051.97  2255.93  ?   ?   108.577   13.085 0.000000 13.08490 
1 1 1   -7   -7   19 o  153.197   10.752 19561.81  2652.41 19561.81  2652.41   0.0000   0.0000  153.197   10.752  ?   ?  0.000000 10.75215 
1 1 1   -7   -7   20 o  133.570   10.102 14838.46  2170.36 14838.46  2170.36   0.0000   0.0000  133.570   10.102  ?   ?  0.000000 10.10161 
1 1 1   -7   -7   21 o  287.038   8.3706 68078.38  3893.61 68287.52  5501.51 67868.48  5511.31  284.650   11.927  283.720   11.987 0.9302979 16.90947 
1 1 1   -7   -7   22 o   83.568   4.8969  5718.10  660.261  5979.20  966.207  5489.35  904.360   84.990   7.0797   81.450   6.9171 3.540092 9.897859 
1 1 1   -7   -7   23 o   96.689   5.4063  7685.85  843.697  8091.40  1096.85  7098.20  1320.32   98.776   6.8957   91.738   8.9970 7.037971 11.33565 
1 1 1   -7   -7   24 o   77.815   8.5122  5092.54  1055.90   0.0000   0.0000  5092.54  1055.90  ?   ?    77.815   8.5122 0.000000 8.512246 
1 1 1   -7   -6    1 f  256.950   7.1890 53653.27  2993.44 52388.32  4223.09 54930.60  4243.71  253.515   10.279  259.622   10.087 -6.107208 14.40169 
1 1 1   -7   -6    2 o  109.907   5.5319  9829.17  982.122 10592.14  1653.06  9412.92  1220.98  113.718   9.0450  107.402   7.0544 6.315590 11.47066 
1 1 1   -7   -6    3 o  374.688   10.718 114491.90  6507.87 116080.20  9204.49 112904.20  9202.54  376.084   15.103  370.838   15.313 5.246735 21.50794 
1 1 1   -7   -6    4 f  377.439   10.841 116203.10  6630.98 116942.30  9374.35 115462.90  9380.91  377.386   15.328  374.955   15.439 2.430511 21.75580 
1 1 1   -7   -6    5 o  167.501   5.7621 22776.99  1564.06 21901.00  2203.60 23666.33  2220.33  163.869   8.3255  170.586   8.0319 -6.716797 11.56825 
1 1 1   -7   -6    6 o  428.572   11.818 150066.41  8207.87 147347.30 11601.50 152791.41 11613.87  422.833   16.931  430.697   16.640 -7.864258 23.73925 
1 1 1   -7   -6    7 f  333.775   9.0135 90728.08  4875.33 90292.04  6888.47 91165.70  6901.06  332.118   12.799  333.731   12.760 -1.613129 18.07320 
1 1 1   -7   -6    8 o  304.551   12.765 75972.03  6300.12 80542.53  8874.81 71328.91  8945.05  311.586   17.649  292.634   18.965 18.95187 25.90631 
1 1 1   -7   -6    9 o  285.900   12.156 66946.41  5632.17 73168.11  7933.49 60624.56  7997.08  297.107   16.543  269.627   18.413 27.47968 24.75288 
1 1 1   -7   -6   10 o   69.271   6.5216  3936.22  723.472  4183.84  938.765  3574.04  1135.32   71.178   8.2942   65.188   11.148 5.990425 13.89490 
1 1 1   -7   -6   11 o  197.158   6.2192 31617.60  1987.04 31178.75  2779.93 32076.03  2841.26  195.412   8.7786  198.192   8.8464 -2.780167 12.46289 
1 1 1   -7   -6   12 o  150.691   5.4856 18464.20  1339.57 21478.03  1873.97 15314.97  1915.60  162.329   7.1238  136.607   8.6985 25.72148 11.24331 
1 1 1   -7   -6   13 o   52.691   5.4511  2282.74  458.726  1812.50  594.968  2972.02  720.335   46.409   8.2116   59.857   7.5972 -13.44864 11.18689 
1 1 1   -7   -6   14 o  142.719   6.9186 16632.98  1600.13 14777.32  2215.37 18656.99  2313.68  133.513   10.319  150.339   9.5463 -16.82547 14.05774 
1 1 1   -7   -6   15 o  128.899   6.9456 13621.08  1445.47 14627.11  2007.29 12537.47  2083.25  132.966   9.3757  122.700   10.581 10.26660 14.13687 
1 1 1   -7   -6   16 o  138.275   4.9648 15567.04  1112.50 16048.08  1580.77 15094.97  1565.95  140.069   6.9642  135.629   7.1500 4.439911 9.981137 
1 1 1   -7   -6   17 o  133.324   7.2285 14608.82  1555.92 13065.07  2257.21 16006.38  2147.68  124.786   11.284  138.842   9.6043 -14.05656 14.81820 
1 1 1   -7   -6   18 o  128.262   9.6265 13712.17  1986.29   0.0000   0.0000 13712.17  1986.29  ?   ?   128.262   9.6265 0.000000 9.626508 
1 1 1   -7   -6   19 o   36.213   5.6872  1095.85  322.749  898.374  510.121  1227.66  416.770   32.552   9.2402   38.126   7.0036 -5.573837 11.59447 
1 1 1   -7   -6   20 o  115.911   9.4794 11153.86  1765.00 11153.86  1765.00   0.0000   0.0000  115.911   9.4794  ?   ?  0.000000 9.479386 
1 1 1   -7   -6   21 f   82.104   5.0227  5517.98  665.065  6032.70  862.753  4764.19  1044.06   85.629   6.2608   75.473   8.6955 10.15651 10.71494 
1 1 1   -7   -6   22 o  117.541   4.8183 11274.13  917.785 11570.51  1300.92 10980.45  1294.99  118.474   6.8045  115.358   6.9598 3.115852 9.733488 
1 1 1   -7   -6   23 o   95.739   7.1863  7606.91  1106.80  6452.71  1822.23  8281.64  1393.24   85.556   13.598   99.370   8.7409 -13.81360 16.16511 
1 1 1   -7   -6   24 o  150.582   8.0880 18922.21  1966.43 19003.66  3002.87 18861.06  2601.92  147.866   12.654  148.615   10.879 -0.7490234 16.68758 
1 1 1   -7   -6   25 o   77.325   6.9348  4967.64  859.740  6306.85  2263.46  4741.85  929.394   82.498   17.474   75.309   7.7248 7.188240 19.10563 
1 1 1   -7   -5    1 o  344.652   20.140 98635.40 11199.48 98635.40 11199.48   0.0000   0.0000  344.652   20.140  ?   ?  0.000000 20.13979 
1 1 1   -7   -5    2 o  196.977   9.0202 31573.66  2879.29 27680.99  4100.13 35361.07  4044.32  183.385   13.900  207.763   12.064 -24.37756 18.40530 
1 1 1   -7   -5    3 f  173.043   7.9932 24344.96  2241.46 25078.80  3206.05 23643.31  3134.95  174.968   11.369  169.851   11.456 5.116913 16.14007 
1 1 1   -7   -5    4 o   97.246   6.3369  7711.40  993.169  7231.47  1470.66  8113.78  1346.63   93.723   9.8294   99.527   8.4285 -5.804077 12.94821 
1 1 1   -7   -5    5 o  375.983   10.621 115248.00  6471.46 111239.70  9147.00 119265.10  9157.05  368.167   15.331  381.376   14.817 -13.20917 21.32082 
1 1 1   -7   -5    6 o  181.287   6.0058 26683.14  1764.38 26886.79  2485.27 26476.21  2505.26  181.798   8.4358  180.393   8.5699 1.404938 12.02525 
1 1 1   -7   -5    7 o   75.498   5.0023  4645.46  608.549  2787.30  959.563  5895.63  787.078   57.557   10.681   85.026   5.7460 -27.46941 12.12856 
1 1 1   -7   -5    8 o  224.449   6.8604 40937.45  2495.29 42438.62  3502.41 39390.05  3555.94  228.228   9.4698  219.811   9.9827 8.417404 13.75980 
1 1 1   -7   -5    9 o   27.883   7.7315  651.078  361.524  813.142  591.423  554.394  456.807   31.898   10.158   26.865   8.9548 5.033520 13.54191 
1 1 1   -7   -5   10 o  412.532   16.924 140837.91 11314.00 161203.20 15985.12 120394.40 16015.76  437.245   22.637  374.965   26.529 62.28012 34.87422 
1 1 1   -7   -5   11 o  197.151   9.0213 31719.89  2882.19 32207.91  4018.97 31203.14  4135.60  197.605   12.616  194.319   13.212 3.286102 18.26792 
1 1 1   -7   -5   12 o  259.367   7.8671 54866.38  3306.65 57367.50  4648.35 52304.17  4704.77  264.435   10.847  252.301   11.507 12.13457 15.81385 
1 1 1   -7   -5   13 o   46.526   5.6730  1786.93  418.863  1857.22  547.898  1688.07  649.769   47.153   7.4150   44.589   9.2936 2.564003 11.88921 
1 1 1   -7   -5   14 o   34.172   7.5773  991.521  408.606  991.521  408.606   0.0000   0.0000   34.172   7.5773  ?   ?  0.000000 7.577294 
1 1 1   -7   -5   15 o   90.560   4.7673  6690.32  697.163  6956.23  870.326  6214.19  1164.63   92.191   5.8560   86.638   8.4007 5.552742 10.24028 
1 1 1   -7   -5   16 o   82.804   4.5876  5595.33  613.183  6124.09  770.242  4680.33  1013.23   86.507   5.5232   75.019   8.4836 11.48857 10.12313 
1 1 1   -7   -5   17 o  156.533   7.6970 20102.44  1952.45 20102.44  1952.45   0.0000   0.0000  156.533   7.6970  ?   ?  0.000000 7.696968 
1 1 1   -7   -5   18 o   92.191   6.1566  6980.95  914.484  7504.43  1411.95  6602.68  1200.24   94.803   9.3107   89.122   8.4100 5.681740 12.54654 
1 1 1   -7   -5   19 f  120.165   6.5700 11861.41  1274.53   0.0000   0.0000 11861.41  1274.53  ?   ?   120.165   6.5700 0.000000 6.569963 
1 1 1   -7   -5   20 o   51.226   14.301  2283.45  1232.55   0.0000   0.0000  2283.45  1232.55  ?   ?    51.226   14.301 0.000000 14.30109 
1 1 1   -7   -5   21 o   77.505   6.7658  4957.48  841.258  4957.48  841.258   0.0000   0.0000   77.505   6.7658  ?   ?  0.000000 6.765831 
1 1 1   -7   -5   22 o   21.529   8.4257  235.921  426.904  235.921  426.904   0.0000   0.0000   21.529   8.4257  ?   ?  0.000000 8.425662 
1 1 1   -7   -5   23 o   66.833   5.3108  3677.24  570.436  4204.53  777.090  3061.08  840.018   71.146   6.8238   60.041   8.9032 11.10521 11.21746 
1 1 1   -7   -5   24 o   97.599   6.8232  7913.85  1072.37 11524.74  1998.10  6452.95  1270.93  115.892   10.762   87.218   9.1272 28.67423 14.11123 
1 1 1   -7   -5   25 o  140.223   6.6526 16195.92  1511.70 18544.38  2982.78 15384.20  1753.60  146.482   12.691  135.956   7.9945 10.52527 14.99908 
1 1 1   -7   -4    1 o  610.725   19.644 308212.91 19441.27 315066.59 23809.47 294501.50 33676.46  614.609   23.905  583.071   35.814 31.53790 43.05956 
1 1 1   -7   -4    2 o  298.581   8.5124 72504.62  4118.81 72376.20  5823.17 72633.18  5826.58  297.759   12.068  298.290   12.054 -0.5307922 17.05665 
1 1 1   -7   -4    3 o  315.646   12.702 81398.95  6497.07 86500.57  9214.17 76354.34  9162.55  323.697   17.632  303.706   18.708 19.99091 25.70746 
1 1 1   -7   -4    4 o  347.367   13.814 98737.12  7776.20 105701.60 11024.69 91841.65 10969.92  357.335   19.108  332.495   20.459 24.84003 27.99399 
1 1 1   -7   -4    5 f  147.340   7.2211 17638.32  1724.18 18151.55  2470.80 17151.18  2407.17  148.909   10.302  144.723   10.332 4.185745 14.59063 
1 1 1   -7   -4    6 f   64.462   8.0358  3430.48  821.205   0.0000   0.0000  3430.48  821.205  ?   ?    64.462   8.0358 0.000000 8.035809 
1 1 1   -7   -4    7 o  313.999   7.7872 80159.30  3962.49 66331.47  5576.05 94265.94  5631.99  284.959   12.075  340.095   10.219 -55.13513 15.81875 
1 1 1   -7   -4    8 o  473.314   12.532 183187.59  9612.11 170150.30 13572.91 196304.70 13614.35  453.751   18.459  488.000   17.216 -34.24872 25.24076 
1 1 1   -7   -4    9 o   95.945   4.2024  7467.12  653.388  6302.21  865.415  9011.46  996.435   87.878   6.1151  105.182   5.8693 -17.30412 8.476021 
1 1 1   -7   -4   10 o  535.004   21.586 239419.30 18714.89 243410.00 26430.78 235406.70 26503.08  530.088   30.903  520.552   31.567 9.535339 44.17509 
1 1 1   -7   -4   11 o  428.878   25.275 157159.80 17489.01 157159.80 17489.01   0.0000   0.0000  428.878   25.275  ?   ?  0.000000 25.27545 
1 1 1   -7   -4   12 o  322.249   19.127 87435.63  9943.50   0.0000   0.0000 87435.63  9943.50  ?   ?   322.249   19.127 0.000000 19.12674 
1 1 1   -7   -4   13 o  111.506   6.3092 10154.27  1135.39 10483.42  1658.22  9863.78  1557.83  112.825   9.1483  109.474   8.8570 3.350388 12.73334 
1 1 1   -7   -4   14 o   75.091   8.7407  4679.49  1043.72   0.0000   0.0000  4679.49  1043.72  ?   ?    75.091   8.7407 0.000000 8.740683 
1 1 1   -7   -4   15 o   97.463   4.2881  7721.25  677.266  7900.65  961.279  7544.42  954.357   98.248   6.0673   95.983   6.1683 2.265266 8.652215 
1 1 1   -7   -4   16 o  192.128   6.0902 30127.41  1896.16 30186.33  2682.86 30068.60  2680.30  191.615   8.6400  191.238   8.6488 0.3768616 12.22498 
1 1 1   -7   -4   17 o   56.412   5.1402  2613.87  464.742  2415.08  893.612  2687.57  544.116   53.051   10.762   57.076   5.9711 -4.025101 12.30785 
1 1 1   -7   -4   18 o  114.196   9.1055 10843.24  1671.04   0.0000   0.0000 10843.24  1671.04  ?   ?   114.196   9.1055 0.000000 9.105520 
1 1 1   -7   -4   19 o   91.141   4.9204  6792.84  724.033  6402.90  867.336  7689.21  1315.02   88.258   6.1017   96.143   8.5289 -7.884232 10.48679 
1 1 1   -7   -4   20 o  117.893   10.950 11646.09  2068.13   0.0000   0.0000 11646.09  2068.13  ?   ?   117.893   10.950 0.000000 10.95018 
1 1 1   -7   -4   21 o  205.291   8.5245 34737.84  2835.92   0.0000   0.0000 34737.84  2835.92  ?   ?   205.291   8.5245 0.000000 8.524480 
1 1 1   -7   -4   22 o   50.824   7.5049  2174.41  599.518  2157.53  659.912  2254.18  1434.51   50.404   8.3730   50.537   15.786 -0.1334381 17.86877 
1 1 1   -7   -4   23 o   77.372   7.5911  4992.18  939.548  4992.18  939.548   0.0000   0.0000   77.372   7.5911  ?   ?  0.000000 7.591138 
1 1 1   -7   -4   24 o  153.939   11.236 20408.12  2783.62   0.0000   0.0000 20408.12  2783.62  ?   ?   153.939   11.236 0.000000 11.23609 
1 1 1   -7   -4   25 o   42.068   9.8568  1543.82  660.207  2848.56  1933.88  1371.70  702.406   55.858   18.416   39.601   10.694 16.25663 21.29554 
1 1 1   -7   -3    1 o  232.217   9.9660 43921.84  3750.32 46824.33  5295.63 41001.45  5311.93  238.824   13.741  223.199   14.769 15.62518 20.17308 
1 1 1   -7   -3    2 o  179.329   5.7383 26102.45  1667.59 26962.08  2362.53 25248.91  2354.15  182.109   8.0055  176.211   8.2441 5.898499 11.49147 
1 1 1   -7   -3    3 o  244.305   8.3525 48536.59  3306.78 51568.43  5750.18 47038.48  4042.03  250.569   14.220  240.268   10.381 10.30077 17.60592 
1 1 1   -7   -3    4 o  398.547   11.063 129519.80  7145.23 132567.00 10107.90 126476.30 10101.85  401.983   15.517  392.525   15.881 9.458130 22.20297 
1 1 1   -7   -3    5 o  285.012   11.295 66253.93  5216.77 57851.33  7357.98 74746.84  7397.42  264.637   17.252  301.564   15.186 -36.92670 22.98330 
1 1 1   -7   -3    6 f  104.703   6.0915  8930.09  1029.10 10214.36  1444.65  7606.99  1466.33  111.803   8.0270   96.198   9.5315 15.60423 12.46127 
1 1 1   -7   -3    7 o  157.192   7.4406 20081.47  1895.37 20270.64  2663.87 19887.51  2697.37  157.351   10.507  155.813   10.748 1.537994 15.03106 
1 1 1   -7   -3    8 o  189.045   5.4820 29006.92  1679.42 24795.14  2343.55 33453.12  2407.88  174.590   8.2832  202.880   7.3238 -28.29025 11.05668 
1 1 1   -7   -3    9 o  183.039   6.0996 27208.02  1809.26 29933.89  2538.23 24392.50  2579.63  191.818   8.1655  172.814   9.2448 19.00380 12.33463 
1 1 1   -7   -3   10 o  233.473   7.8720 44350.29  2978.36 42071.23  5139.35 45502.74  3654.62  225.944   14.107  236.258   9.5455 -10.31367 17.03288 
1 1 1   -7   -3   11 f  196.652   8.8813 31522.81  2830.29 29052.67  4023.97 33941.25  3981.63  187.639   13.320  203.178   12.149 -15.53894 18.02806 
1 1 1   -7   -3   12 o  183.929   8.2706 27585.59  2465.16 28583.00  3524.44 26630.25  3449.29  186.275   11.736  179.729   11.910 6.545822 16.72068 
1 1 1   -7   -3   13 o  156.189   5.3342 19831.03  1350.14 20092.88  1913.11 19571.21  1905.68  156.965   7.5211  154.904   7.5915 2.060425 10.68637 
1 1 1   -7   -3   14 o  271.440   11.427 60792.59  5026.27 60725.23  7077.85 60861.11  7138.97  268.335   16.355  268.553   16.484 -0.2182617 23.22057 
1 1 1   -7   -3   15 o   76.057   4.2456  4716.11  521.199  4436.06  741.597  4989.45  732.657   73.481   6.2884   78.031   5.8363 -4.549881 8.579408 
1 1 1   -7   -3   16 o  181.840   5.8074 26970.18  1711.30 26627.03  2422.21 27312.16  2418.09  180.059   8.3012  182.396   8.1809 -2.337036 11.65489 
1 1 1   -7   -3   17 o   79.365   4.2042  5136.95  538.791  5143.23  768.781  5130.89  755.327   79.142   6.0399   79.064   5.9386 0.7807159E-01 8.470351 
1 1 1   -7   -3   18 o   94.609   5.8094  7339.06  886.373  9584.78  1380.97  5765.72  1155.89  107.650   7.9728   83.163   8.7059 24.48695 11.80505 
1 1 1   -7   -3   19 o   39.386   4.6192  1281.26  289.229  1286.32  423.976  1276.86  395.564   39.023   6.9597   38.970   6.4921 0.5295563E-01 9.517590 
1 1 1   -7   -3   20 o  100.332   6.4699  8266.97  1046.33  6522.56  1310.68 11332.09  1737.38   88.404   9.2876  116.788   9.2557 -28.38397 13.11217 
1 1 1   -7   -3   21 o  230.442   7.8489 43658.32  2931.08 42280.23  5100.99 44337.63  3581.35  222.761   14.205  231.427   9.5494 -8.665924 17.11612 
1 1 1   -7   -3   22 o   82.014   7.1389  5581.82  939.341   0.0000   0.0000  5581.82  939.341  ?   ?    82.014   7.1389 0.000000 7.138936 
1 1 1   -7   -3   24 f  155.872   13.421 21492.04  3357.06 21492.04  3357.06   0.0000   0.0000  155.872   13.421  ?   ?  0.000000 13.42121 
1 1 1   -7   -3   25 o   68.466   9.4644  3998.82  1022.00  3998.82  1022.00   0.0000   0.0000   68.466   9.4644  ?   ?  0.000000 9.464361 
1 1 1   -7   -2    1 o  275.022   16.395 62422.25  7273.91   0.0000   0.0000 62422.25  7273.91  ?   ?   275.022   16.395 0.000000 16.39543 
1 1 1   -7   -2    2 o  159.852   10.836 20934.46  2790.49   0.0000   0.0000 20934.46  2790.49  ?   ?   159.852   10.836 0.000000 10.83625 
1 1 1   -7   -2    3 o  276.583   11.290 62418.41  5060.07 57883.68  7139.08 66996.45  7173.08  264.745   16.726  285.243   15.577 -20.49756 22.85618 
1 1 1   -7   -2    4 o  156.235   5.2371 19807.05  1325.96 19811.08  1865.41 19802.93  1885.13  156.139   7.3723  156.102   7.4520 0.3704834E-01 10.48256 
1 1 1   -7   -2    5 o  354.359   8.8692 102164.10  5093.14 86140.56  7183.45 118361.40  7222.28  324.473   13.662  380.838   11.702 -56.36490 17.98847 
1 1 1   -7   -2    6 o  280.395   11.313 64131.54  5140.39 58888.59  7251.58 69426.95  7287.77  267.104   16.839  290.487   15.538 -23.38217 22.91257 
1 1 1   -7   -2    7 o   52.194   5.1090  2231.56  426.588  1959.74  579.032  2554.23  630.869   48.525   7.6141   55.613   7.1670 -7.087902 10.45656 
1 1 1   -7   -2    8 o  242.102   7.2290 47632.80  2836.18 46468.29  4011.03 48797.23  4010.91  238.753   10.367  244.699   10.115 -5.945435 14.48385 
1 1 1   -7   -2    9 o  173.421   5.3866 24410.86  1513.81 25559.26  2145.11 23271.54  2136.62  177.311   7.4655  169.165   7.7940 8.146576 10.79260 
1 1 1   -7   -2   10 o  523.844   21.162 228913.41 17964.43 218552.91 25422.34 239246.59 25388.78  502.509   31.376  527.439   29.826 -24.93076 43.29009 
1 1 1   -7   -2   11 o  170.998   7.9797 23805.02  2211.22 23172.21  3156.35 24414.94  3098.73  167.864   11.676  172.437   11.149 -4.573059 16.14364 
1 1 1   -7   -2   12 o  125.345   6.7126 12818.69  1358.56 12447.79  1959.49 13162.01  1885.24  123.010   9.9140  126.631   9.2510 -3.620926 13.55980 
1 1 1   -7   -2   13 o  341.560   9.8139 95560.25  5432.09 98524.74  7685.62 92601.14  7678.65  345.030   13.746  334.275   14.175 10.75519 19.74525 
1 1 1   -7   -2   14 o  141.070   7.2990 16286.88  1662.90 18997.53  2330.99 13477.73  2372.96  151.879   9.5189  127.278   11.634 24.60121 15.03156 
1 1 1   -7   -2   15 o  135.402   5.0456 14919.89  1107.12 15054.64  1570.32 14786.71  1561.12  135.527   7.1756  134.307   7.1989 1.219604 10.16429 
1 1 1   -7   -2   16 o   72.446   4.0089  4279.18  468.820  4320.52  672.846  4240.18  653.597   72.556   5.7702   71.892   5.6558 0.6640320 8.079792 
1 1 1   -7   -2   17 o   67.881   4.7917  3770.35  523.713  3375.04  659.450  4445.47  861.795   63.938   6.4528   73.291   7.3552 -9.352993 9.784603 
1 1 1   -7   -2   18 o   51.578   6.4782  2211.04  529.526  1065.95  857.492  2916.88  673.227   36.542   12.269   59.209   7.1621 -22.66666 14.20660 
1 1 1   -7   -2   19 o  168.778   6.5242 23355.87  1784.43 23045.09  3026.85 23521.41  2209.15  165.338   11.366  168.849   8.0737 -3.510269 13.94166 
1 1 1   -7   -2   20 o   86.086   6.9822  6111.42  965.656  6695.11  1218.66  5126.54  1583.02   89.772   8.4773   77.052   13.150 12.71961 15.64546 
1 1 1   -7   -2   21 o   80.509   4.9881  5303.68  647.573  4761.73  872.296  5969.08  966.552   75.857   7.1814   85.028   7.0790 -9.170547 10.08392 
1 1 1   -7   -2   22 o  100.130   5.7994  8243.76  936.995  8850.29  1864.24  8038.74  1083.84  101.669   11.518   98.597   6.8254 3.072121 13.38863 
1 1 1   -7   -2   23 o   36.337   9.9585  1144.38  603.826   0.0000   0.0000  1144.38  603.826  ?   ?    36.337   9.9585 0.000000 9.958527 
1 1 1   -7   -2   24 o   53.913   7.6668  2466.88  650.955   0.0000   0.0000  2466.88  650.955  ?   ?    53.913   7.6668 0.000000 7.666805 
1 1 1   -7   -2   25 o   76.570   9.3431  4985.21  1135.29  4985.21  1135.29   0.0000   0.0000   76.570   9.3431  ?   ?  0.000000 9.343069 
1 1 1   -7   -1    1 o  332.504   19.474 91935.91 10447.36 91935.91 10447.36   0.0000   0.0000  332.504   19.474  ?   ?  0.000000 19.47388 
1 1 1   -7   -1    2 o  203.715   12.748 34082.50  4187.38 34082.50  4187.38   0.0000   0.0000  203.715   12.748  ?   ?  0.000000 12.74836 
1 1 1   -7   -1    3 o  100.483   8.6028  8275.59  1387.34   0.0000   0.0000  8275.59  1387.34  ?   ?   100.483   8.6028 0.000000 8.602832 
1 1 1   -7   -1    4 o  287.610   11.859 67546.80  5527.23 67497.67  7803.47 67596.26  7829.96  285.888   16.919  286.084   16.965 -0.1953735 23.95955 
1 1 1   -7   -1    5 o  487.107   13.080 193999.70 10325.31 182716.20 14589.34 205323.09 14615.09  470.320   19.142  499.086   18.071 -28.76544 26.32408 
1 1 1   -7   -1    6 o  224.655   6.5378 40986.01  2380.14 40835.25  3366.65 41136.65  3365.41  223.987   9.2751  224.816   9.2375 -0.8291779 13.09041 
1 1 1   -7   -1    7 o  256.481   10.832 53638.92  4502.20 61870.17  6362.68 45384.95  6371.46  274.444   14.356  234.291   16.895 40.15256 22.17056 
1 1 1   -7   -1    8 o  302.534   12.502 74818.09  6129.51 79221.48  8657.58 70392.52  8679.34  309.602   17.325  291.389   18.476 18.21344 25.32854 
1 1 1   -7   -1    9 o  371.624   12.157 112898.60  7321.23 114556.40  8971.04 109592.60 12668.34  373.541   14.820  362.074   21.691 11.46716 26.27003 
1 1 1   -7   -1   10 o  492.646   13.612 199064.00 10867.21 192312.09 15367.40 205818.00 15369.72  481.030   19.714  498.052   19.043 -17.02283 27.40935 
1 1 1   -7   -1   11 o  238.696   10.201 46526.59  3945.98 45855.79  5604.18 47186.14  5557.03  235.534   14.757  239.046   14.413 -3.512436 20.62750 
1 1 1   -7   -1   12 o  153.918   7.5847 19297.10  1891.85 17315.30  2702.99 21200.24  2648.80  144.844   11.613  160.670   10.226 -15.82671 15.47412 
1 1 1   -7   -1   13 o  161.190   4.7131 21106.27  1231.13 22064.38  1748.55 20164.36  1733.71  164.612   6.5548  157.336   6.7998 7.276550 9.444681 
1 1 1   -7   -1   14 o  158.358   7.7153 20490.78  1979.93 22649.84  2779.10 18265.40  2821.46  165.613   10.408  148.228   11.845 17.38512 15.76794 
1 1 1   -7   -1   15 o  126.716   5.3939 13076.68  1107.62 13039.29  1365.69 13148.56  1893.35  126.187   6.7026  126.098   9.3317 0.8842468E-01 11.48937 
1 1 1   -7   -1   16 o  218.934   6.6157 39186.65  2347.17 38619.47  3320.50 39753.09  3318.30  216.335   9.4715  219.548   9.3268 -3.212357 13.29278 
1 1 1   -7   -1   17 o   38.516   6.4244  1244.74  386.867  1193.01  684.064  1269.07  469.088   37.437   10.725   38.652   7.7587 -1.215336 13.23757 
1 1 1   -7   -1   18 o  172.666   12.108 25171.87  3366.38 25171.87  3366.38   0.0000   0.0000  172.666   12.108  ?   ?  0.000000 12.10752 
1 1 1   -7   -1   19 o  101.087   4.4817  8327.40  734.168  7904.10  1016.08  8789.81  1061.98   97.985   6.4348  103.366   6.3710 -5.381149 9.055140 
1 1 1   -7   -1   20 o  118.539   7.1952 11565.97  1375.63 13670.53  1875.23  9113.86  2024.16  128.341   9.0749  103.567   12.301 24.77386 15.28633 
1 1 1   -7   -1   21 o   78.208   4.7091  5002.06  594.045  5018.11  858.960  4987.34  822.444   77.932   6.8718   77.752   6.5894 0.1804504 9.520574 
1 1 1   -7   -1   22 o   18.117   6.9146  189.008  282.317  224.627  444.700  164.960  365.393   21.659   8.5613   19.400   7.7312 2.258987 11.53544 
1 1 1   -7   -1   23 o   67.495   8.4758  3847.73  906.609   0.0000   0.0000  3847.73  906.609  ?   ?    67.495   8.4758 0.000000 8.475758 
1 1 1   -7   -1   24 o   39.178   9.3502  1347.61  585.385   0.0000   0.0000  1347.61  585.385  ?   ?    39.178   9.3502 0.000000 9.350226 
1 1 1   -7   -1   25 o  137.460   7.7955 15753.73  1729.36 14438.81  2256.00 17627.43  2693.01  129.903   10.815  142.960   11.728 -13.05710 15.95310 
1 1 1   -7    0    1 o  198.145   12.529 32252.41  4002.48   0.0000   0.0000 32252.41  4002.48  ?   ?   198.145   12.529 0.000000 12.52944 
1 1 1   -7    0    2 o  183.945   8.1743 27529.68  2436.64 27529.68  2436.64   0.0000   0.0000  183.945   8.1743  ?   ?  0.000000 8.174263 
1 1 1   -7    0    3 o  319.726   18.721 84824.34  9657.52 84824.34  9657.52   0.0000   0.0000  319.726   18.721  ?   ?  0.000000 18.72104 
1 1 1   -7    0    4 o  140.660   10.083 16204.50  2283.14   0.0000   0.0000 16204.50  2283.14  ?   ?   140.660   10.083 0.000000 10.08312 
1 1 1   -7    0    5 o  454.298   17.911 170105.50 13186.02 170105.50 13186.02   0.0000   0.0000  454.298   17.911  ?   ?  0.000000 17.91088 
1 1 1   -7    0    6 o  190.821   6.0169 29560.73  1860.61 28174.98  2630.09 30949.01  2632.50  186.098   8.7212  195.079   8.3273 -8.981064 12.05828 
1 1 1   -7    0    7 o   98.061   5.9290  7834.78  937.745  8346.75  1307.92  7293.21  1345.21  100.998   8.0583   94.255   8.9129 6.743393 12.01562 
1 1 1   -7    0    8 f  168.460   7.6009 23070.61  2074.99 21124.54  2913.77 25072.99  2955.62  160.493   11.275  175.051   10.467 -14.55823 15.38435 
1 1 1   -7    0    9 o  437.499   12.011 156461.80  8515.44 155119.70 12043.11 157803.80 12042.19  433.651   17.137  437.455   16.987 -3.803253 24.12974 
1 1 1   -7    0   10 o  142.430   4.2004 16456.93  969.511 16578.71  1375.92 16336.83  1366.33  142.871   5.9428  141.824   5.9449 1.046188 8.405913 
1 1 1   -7    0   11 o  298.793   12.532 73217.83  6068.04 65579.36  8596.68 80802.56  8566.39  279.987   19.060  311.881   17.014 -31.89444 25.54915 
1 1 1   -7    0   12 o  216.587   9.1552 38313.08  3213.33 42046.36  4580.25 34694.66  4509.24  225.770   12.569  204.678   13.674 21.09134 18.57259 
1 1 1   -7    0   13 o  138.428   4.9620 15572.29  1113.11 15772.05  1577.64 15374.28  1570.73  138.932   7.0302  137.155   7.0912 1.777603 9.985432 
1 1 1   -7    0   14 f   60.397   5.7449  2996.60  555.503  3486.40  752.476  2409.94  823.523   64.945   7.2747   53.331   9.8931 11.61385 12.27984 
1 1 1   -7    0   15 o  164.094   5.4874 21938.17  1459.21 21782.05  2064.42 22094.04  2062.85  163.050   7.8131  164.228   7.7511 -1.177872 11.00563 
1 1 1   -7    0   16 o  173.746   6.6247 24688.44  1865.25 27955.29  3221.94 23041.63  2287.57  183.142   10.905  167.156   8.4726 15.98582 13.80995 
1 1 1   -7    0   18 o   39.122   11.996  1296.33  832.776  1296.33  832.776   0.0000   0.0000   39.122   11.996  ?   ?  0.000000 11.99599 
1 1 1   -7    0   19 o   54.019   5.1037  2402.98  441.478  2370.37  729.190  2421.85  554.694   52.827   8.8295   53.972   6.4711 -1.144810 10.94690 
1 1 1   -7    0   20 f   21.858   8.3530  273.249  412.324  347.533  489.860   92.706  763.685   24.089   9.1286   25.656   10.797 -1.567303 14.13890 
1 1 1   -7    0   21 o   37.265   9.0729  1195.69  542.769 -289.8593  1473.07  1429.06  583.846   32.433   14.315   40.764   9.0720 -8.331047 16.94792 
1 1 1   -7    0   22 o   49.250   8.2103  2063.93  632.195   0.0000   0.0000  2063.93  632.195  ?   ?    49.250   8.2103 0.000000 8.210258 
1 1 1   -7    0   23 o   28.377   10.189  591.860  596.280   0.0000   0.0000  591.860  596.280  ?   ?    28.377   10.189 0.000000 10.18929 
1 1 1   -7    0   24 o   93.507   5.6105  7223.25  846.239  7256.77  1374.29  7202.78  1074.00   92.199   9.3263   92.804   7.1977 -0.6051331 11.78079 
1 1 1   -7    1    1 o   79.964   5.5560  5216.05  715.499   0.0000   0.0000  5216.05  715.499  ?   ?    79.964   5.5560 0.000000 5.556006 
1 1 1   -7    1    2 o  307.408   12.506 77309.54  6230.09   0.0000   0.0000 77309.54  6230.09  ?   ?   307.408   12.506 0.000000 12.50612 
1 1 1   -7    1    3 o  274.134   11.402 61356.66  5065.34 61356.66  5065.34   0.0000   0.0000  274.134   11.402  ?   ?  0.000000 11.40224 
1 1 1   -7    1    4 o   72.431   7.5815  4310.79  876.713  4310.79  876.713   0.0000   0.0000   72.431   7.5815  ?   ?  0.000000 7.581541 
1 1 1   -7    1    5 o  294.252   11.861 70689.04  5655.63 75407.26  8012.31 66003.75  7984.31  302.448   16.409  282.561   17.523 19.88705 24.00666 
1 1 1   -7    1    6 o  290.098   8.4489 68451.79  3971.90 69821.30  5617.74 67082.88  5616.49  292.442   11.854  286.606   12.093 5.836060 16.93373 
1 1 1   -7    1    7 o  378.853   14.988 117757.10  9201.51 111398.40 12997.38 124146.40 13028.48  365.240   22.063  386.222   20.894 -20.98172 30.38634 
1 1 1   -7    1    8 o   30.786   6.3021  797.908  303.821  1153.56  400.326  314.802  466.580   37.086   6.9156   23.465   8.9050 13.62029 11.27497 
1 1 1   -7    1    9 o  185.282   5.7542 27874.18  1727.73 27568.26  2444.78 28179.40  2441.98  184.064   8.1962  186.102   8.0972 -2.038483 11.52142 
1 1 1   -7    1   10 o  296.963   8.5996 71828.59  4138.46 70927.87  5853.60 72728.73  5851.72  294.303   12.274  298.056   12.115 -3.753052 17.24585 
1 1 1   -7    1   11 o   71.220   5.4955  4144.49  629.358  4379.09  941.834  3955.22  845.959   72.876   8.1128   69.284   7.6630 3.592461 11.15964 
1 1 1   -7    1   13 o  112.056   5.2237 10209.75  948.573 10717.42  1162.50  9198.28  1640.89  114.549   6.2865  105.481   9.7085 9.068031 11.56610 
1 1 1   -7    1   14 o  221.722   9.7015 40431.24  3485.82 41102.00  4906.27 39747.52  4953.45  221.529   13.734  217.634   14.121 3.895050 19.69898 
1 1 1   -7    1   16 o  276.859   9.6017 63376.32  4307.90 63993.37  5273.33 62138.35  7469.31  276.825   11.755  267.735   17.308 9.090057 20.92249 
1 1 1   -7    1   17 o  173.816   12.122 25457.14  3392.98 25457.14  3392.98   0.0000   0.0000  173.816   12.122  ?   ?  0.000000 12.12171 
1 1 1   -7    1   18 o  143.009   5.0888 16694.28  1179.33 16997.54  1679.13 16399.04  1656.75  143.587   7.2396  141.018   7.2746 2.568695 10.26310 
1 1 1   -7    1   19 o  116.812   6.8816 11245.51  1296.92 12572.34  1786.79  9768.15  1885.43  122.805   9.0420  107.430   10.984 15.37472 14.22734 
1 1 1   -7    1   20 o   19.518   8.4597 -61.9496  494.317  239.214  565.697 -1034.5270  1016.59   23.943   9.5931   22.821   10.732 1.122658 14.39428 
1 1 1   -7    1   21 o   71.119   6.1337  4176.25  699.997  3496.50  1430.73  4390.18  802.621   62.551   14.411   72.757   6.8894 -10.20617 15.97323 
1 1 1   -7    1   22 o  104.058   6.9685  8970.93  1168.30 10668.51  1958.10  8032.56  1455.82  111.801   10.948   97.591   9.3186 14.21005 14.37705 
1 1 1   -7    1   23 o   35.297   9.4020  1088.83  547.436  1219.69  1363.67  1063.69  597.713   40.414   15.251   34.944   10.030 5.470558 18.25357 
1 1 1   -7    1   24 o   19.647   8.4248  -1.1877  480.096  -1.1719  536.510  -1.2511  1075.56   20.727   8.8974   28.780   12.476 -8.052584 15.32396 
1 1 1   -7    2    1 o  122.461   4.5590 12166.57  904.742 15308.87  1278.55  9014.90  1280.45  137.317   5.7456  105.027   7.5741 32.29007 9.506756 
1 1 1   -7    2    2 o  187.883   11.956 28956.96  3621.29   0.0000   0.0000 28956.96  3621.29  ?   ?   187.883   11.956 0.000000 11.95593 
1 1 1   -7    2    3 o  150.114   7.1284 18311.49  1734.09   0.0000   0.0000 18311.49  1734.09  ?   ?   150.114   7.1284 0.000000 7.128449 
1 1 1   -7    2    4 o  260.506   15.524 55902.64  6523.68   0.0000   0.0000 55902.64  6523.68  ?   ?   260.506   15.524 0.000000 15.52363 
1 1 1   -7    2    5 o  146.835   10.160 17650.13  2402.66 17650.13  2402.66   0.0000   0.0000  146.835   10.160  ?   ?  0.000000 10.15974 
1 1 1   -7    2    6 o  219.813   8.9833 39324.79  3199.96 39324.79  3199.96   0.0000   0.0000  219.813   8.9833  ?   ?  0.000000 8.983266 
1 1 1   -7    2    7 o  158.336   7.5196 20379.97  1929.42 25326.25  2725.42 15410.44  2731.82  176.071   9.5880  136.745   12.465 39.32613 15.72579 
1 1 1   -7    2    8 o  193.788   8.2743 30556.78  2598.46 26497.59  3653.17 34713.42  3696.76  179.526   12.638  205.907   11.120 -26.38107 16.83346 
1 1 1   -7    2    9 o   97.561   4.8126  7724.22  760.868  8158.59  935.726  6876.56  1307.16  100.066   5.7952   91.451   8.9344 8.614708 10.64933 
1 1 1   -7    2   10 o  230.926   8.0660 43420.73  3018.49 41763.41  5216.17 44255.13  3701.14  224.845   14.391  232.863   9.8080 -8.018158 17.41559 
1 1 1   -7    2   11 o   47.117   5.9458  1832.91  443.883  1936.78  700.525  1763.23  573.770   47.893   9.3616   45.861   8.0121 2.032257 12.32205 
1 1 1   -7    2   12 o  116.745   5.3606 11079.41  1014.16  8745.13  1771.48 12217.46  1236.92  102.666   10.810  122.364   6.2587 -19.69814 12.49117 
1 1 1   -7    2   13 o  261.126   16.038 57440.81  6753.98   0.0000   0.0000 57440.81  6753.98  ?   ?   261.126   16.038 0.000000 16.03838 
1 1 1   -7    2   14 o  128.776   6.7983 13582.33  1413.67 14120.36  1974.24 13016.19  2025.18  130.685   9.3847  125.256   10.062 5.429054 13.75928 
1 1 1   -7    2   15 o  361.583   10.600 108440.00  6211.24 106970.80  8786.60 109907.30  8781.43  354.731   15.285  359.814   15.060 -5.082153 21.45791 
1 1 1   -7    2   16 o  130.800   4.8823 13938.86  1034.88 13639.11  1470.38 14233.11  1456.80  128.812   7.0710  131.652   6.8521 -2.839676 9.846302 
1 1 1   -7    2   17 o   72.848   7.9630  4420.18  924.738   0.0000   0.0000  4420.18  924.738  ?   ?    72.848   7.9630 0.000000 7.963008 
1 1 1   -7    2   18 o   69.762   4.0745  3976.85  458.622  3946.04  652.518  4006.93  644.731   69.177   5.8763   69.736   5.7566 -0.5592957 8.226105 
1 1 1   -7    2   19 o  142.211   11.060 17032.67  2528.77   0.0000   0.0000 17032.67  2528.77  ?   ?   142.211   11.060 0.000000 11.05988 
1 1 1   -7    2   20 o  200.656   6.4842 32974.46  2108.45 32936.47  2980.60 33012.52  2983.00  199.459   9.2213  199.690   9.2181 -0.2316437 13.03864 
1 1 1   -7    2   21 o  203.087   7.8205 34155.43  2573.79 32956.92  4591.61 34704.55  3107.98  193.814   14.729  203.730   9.4139 -9.915588 17.48075 
1 1 1   -7    2   22 o  107.043   7.2628  9516.03  1252.39 10448.44  2083.09  8988.21  1567.28  110.039   11.870  103.138   9.4834 6.900818 15.19281 
1 1 1   -7    2   23 o  170.352   6.0065 23976.52  1658.14 25178.08  2394.91 22870.21  2298.01  172.865   8.5492  164.479   8.6520 8.385681 12.16329 
1 1 1   -7    2   24 o   37.200   9.5258  1212.99  576.745  1087.09  673.526  1559.11  1116.71   35.440   10.773   42.324   13.996 -6.884563 17.66175 
1 1 1   -7    3    1 o  198.656   12.444 32379.70  3985.85   0.0000   0.0000 32379.70  3985.85  ?   ?   198.656   12.444 0.000000 12.44403 
1 1 1   -7    3    2 o  493.898   13.384 199632.80 10711.93 195520.09 15148.73 203745.70 15149.18  486.225   19.226  496.554   18.826 -10.32932 26.90836 
1 1 1   -7    3    3 o  241.523   7.2283 47400.00  2829.13 46989.45  4001.08 47810.52  4000.91  240.126   10.282  242.227   10.192 -2.100906 14.47787 
1 1 1   -7    3    4 o  249.860   14.980 51379.86  6037.50   0.0000   0.0000 51379.86  6037.50  ?   ?   249.860   14.980 0.000000 14.98001 
1 1 1   -7    3    5 o  225.524   13.759 41791.82  5004.50   0.0000   0.0000 41791.82  5004.50  ?   ?   225.524   13.759 0.000000 13.75924 
1 1 1   -7    3    6 o  163.805   10.826 21981.02  2857.55 21981.02  2857.55   0.0000   0.0000  163.805   10.826  ?   ?  0.000000 10.82596 
1 1 1   -7    3    7 o  424.221   24.582 151614.50 16826.76 151614.50 16826.76   0.0000   0.0000  424.221   24.582  ?   ?  0.000000 24.58206 
1 1 1   -7    3    8 o  265.849   8.9209 57562.62  3843.25 57709.00  6647.45 57489.11  4710.28  264.356   15.586  265.333   10.955 -0.9768066 19.05070 
1 1 1   -7    3    9 o  347.292   9.2854 98335.89  5225.77 101028.10  7394.13 95649.15  7386.59  350.973   13.000  341.389   13.352 9.583862 18.63548 
1 1 1   -7    3   10 o  200.424   7.2894 32691.24  2367.55 31082.07  4119.56 33484.87  2893.05  194.039   13.179  202.638   8.8101 -8.598541 15.85269 
1 1 1   -7    3   11 o   46.603   5.7150  1791.84  422.553  2380.64  664.055  1391.23  547.757   53.469   7.9019   40.527   8.6063 12.94189 11.68364 
1 1 1   -7    3   12 o   96.291   4.1982  7529.67  655.094  7675.92  928.805  7384.90  924.099   96.933   5.9415   95.059   6.0301 1.873940 8.465458 
1 1 1   -7    3   13 o  110.089   6.3062  9913.51  1120.35 10583.37  1561.09  9202.07  1608.81  113.321   8.5641  105.405   9.5215 7.915817 12.80630 
1 1 1   -7    3   14 o   24.834   5.2055  521.065  202.789  495.554  285.437  547.065  288.155   24.316   6.9153   25.439   6.8413 -1.123220 9.727511 
1 1 1   -7    3   15 o   53.501   4.1467  2342.14  356.710  2264.51  506.205  2418.71  502.740   52.302   6.0862   54.123   5.8237 -1.820511 8.423593 
1 1 1   -7    3   16 o  137.530   6.9304 15543.63  1539.62 17316.91  2242.38 13962.13  2117.66  144.258   9.6477  129.267   10.192 14.99136 14.03396 
1 1 1   -7    3   17 o  104.745   8.8256  9147.63  1484.12   0.0000   0.0000  9147.63  1484.12  ?   ?   104.745   8.8256 0.000000 8.825608 
1 1 1   -7    3   18 o   73.567   4.2963  4425.62  509.962  4503.91  726.727  4349.67  715.787   73.873   6.1259   72.585   6.1429 1.287804 8.675361 
1 1 1   -7    3   19 o   79.081   6.5439  5158.27  831.092  4734.62  1083.94  5762.60  1294.61   75.117   9.0894   82.743   9.8484 -7.626175 13.40182 
1 1 1   -7    3   20 o  198.490   7.3204 32422.31  2354.66 33250.37  2924.48 30896.11  3970.31  200.214   9.0136  190.290   12.952 9.924210 15.77992 
1 1 1   -7    3   21 f  152.906   8.3002 19522.35  2049.00 21290.97  3039.10 18048.40  2774.40  157.207   12.021  144.742   11.935 12.46434 16.93889 
1 1 1   -7    3   22 o   79.423   7.3725  5275.13  938.071  5572.73  1761.22  5157.27  1108.37   78.491   14.376   77.964   8.9339 0.5270462 16.92599 
1 1 1   -7    3   23 o   40.496   13.332  1448.33  1013.76   0.0000   0.0000  1448.33  1013.76  ?   ?    40.496   13.332 0.000000 13.33247 
1 1 1   -7    3   24 o   63.039   7.7102  3358.10  771.226  2764.89  910.925  4859.56  1449.22   56.181   10.388   73.842   12.561 -17.66170 16.29978 
1 1 1   -7    4    1 o  189.391   8.2225 29169.13  2523.60 26863.65  3560.49 31496.58  3577.41  180.956   12.213  196.167   11.301 -15.21149 16.63976 
1 1 1   -7    4    2 o  194.640   5.4103 30745.29  1706.52 31932.57  2415.97 29563.06  2410.81  198.216   7.5213  190.698   7.8012 7.518005 10.83646 
1 1 1   -7    4    3 o  331.966   9.4502 89725.83  5083.81 87982.05  7189.50 91469.70  7189.70  327.894   13.530  334.393   13.268 -6.499115 18.95003 
1 1 1   -7    4    6 o   40.526   7.4968  1377.64  474.205   0.0000   0.0000  1377.64  474.205  ?   ?    40.526   7.4968 0.000000 7.496832 
1 1 1   -7    4    7 o  132.488   9.6821 14383.80  2064.36   0.0000   0.0000 14383.80  2064.36  ?   ?   132.488   9.6821 0.000000 9.682114 
1 1 1   -7    4    8 o  105.912   8.9527  9204.80  1522.19  9204.80  1522.19   0.0000   0.0000  105.912   8.9527  ?   ?  0.000000 8.952698 
1 1 1   -7    4    9 o  170.597   6.5589 23662.33  1813.25 22447.91  2221.71 26085.00  3137.99  165.995   8.2592  178.253   10.916 -12.25812 13.68830 
1 1 1   -7    4   10 o   68.857   5.6047  3878.62  619.978  3545.53  909.727  4167.48  847.174   65.329   8.8184   71.144   7.4591 -5.815231 11.54999 
1 1 1   -7    4   11 f  252.513   10.902 52400.88  4461.26 46158.84  6324.02 58584.64  6294.42  234.223   16.772  265.099   14.710 -30.87659 22.30875 
1 1 1   -7    4   12 o  135.263   4.7816 14874.47  1048.10 15145.54  1486.32 14606.36  1478.20  136.265   6.7309  133.631   6.8491 2.634598 9.602855 
1 1 1   -7    4   13 o  147.625   7.2694 17827.91  1739.06 18372.14  2438.11 17264.25  2481.26  148.859   10.168  144.103   10.702 4.755936 14.76184 
1 1 1   -7    4   14 o   58.482   4.0212  2793.96  378.776  2705.52  535.439  2882.55  535.902   57.280   5.8505   59.175   5.6574 -1.894630 8.138453 
1 1 1   -7    4   15 o   27.453   6.2632  640.723  272.480  777.102  576.468  601.488  309.201   31.011   10.045   26.617   7.0547 4.394056 12.27518 
1 1 1   -7    4   17 o  111.190   4.5466 10083.30  819.242 10213.86  1168.37  9957.01  1149.04  111.346   6.5034  109.939   6.4781 1.406654 9.179388 
1 1 1   -7    4   18 f   47.264   6.8387  1871.99  508.566  1584.31  630.191  2409.21  861.177   42.865   9.3365   52.813   10.432 -9.947937 14.00017 
1 1 1   -7    4   19 o  176.687   6.0691 25543.19  1737.75 24544.13  2458.00 26541.53  2457.10  172.048   8.8460  179.288   8.4570 -7.240707 12.23817 
1 1 1   -7    4   20 o  119.915   4.8722 11749.64  946.793 12404.44  1380.87 11168.70  1300.66  122.482   6.9860  116.217   6.9378 6.264389 9.845682 
1 1 1   -7    4   21 o   94.863   7.2607  7489.23  1107.69  8777.55  1921.22  6847.72  1355.71  100.564   12.028   89.863   9.4512 10.70028 15.29681 
1 1 1   -7    4   22 o   28.645   11.204  482.159  754.563  676.403  1414.12  404.840  892.191   36.536   14.972   29.488   11.965 7.047916 19.16548 
1 1 1   -7    4   23 o   64.327   7.1666  3483.41  734.377  3730.62  906.566  3011.57  1252.47   66.043   8.6809   57.148   13.702 8.895428 16.22027 
1 1 1   -7    5    1 o  236.718   9.6041 45630.19  3684.22 39218.70  5200.07 52092.29  5220.55  218.232   14.791  252.119   12.820 -33.88646 19.57384 
1 1 1   -7    5    2 o  225.226   9.3709 41301.21  3420.24   0.0000   0.0000 41301.21  3420.24  ?   ?   225.226   9.3709 0.000000 9.370914 
1 1 1   -7    5    3 o  276.385   9.2038 62192.04  4122.28 64541.94  7151.69 61022.83  5044.62  279.822   15.836  273.428   11.385 6.394043 19.50401 
1 1 1   -7    5    4 o  337.338   13.533 93199.59  7398.08 96420.70 10474.60 89993.35 10450.37  340.846   19.040  328.983   19.693 11.86310 27.39186 
1 1 1   -7    5    5 o   88.232   3.9154  6313.82  559.840  6109.96  792.176  6517.23  791.292   86.566   5.6785   89.434   5.4863 -2.867905 7.895863 
1 1 1   -7    5    6 o  315.211   18.511 82573.95  9414.03   0.0000   0.0000 82573.95  9414.03  ?   ?   315.211   18.511 0.000000 18.51093 
1 1 1   -7    5    7 o  245.740   14.890 49877.35  5901.49   0.0000   0.0000 49877.35  5901.49  ?   ?   245.740   14.890 0.000000 14.88963 
1 1 1   -7    5    8 o  194.740   6.9531 30846.17  2194.26 29258.10  3785.72 31649.61  2692.70  188.466   12.466  197.082   8.4311 -8.615799 15.04922 
1 1 1   -7    5    9 o  197.501   9.0107 31845.85  2883.93 31845.85  2883.93   0.0000   0.0000  197.501   9.0107  ?   ?  0.000000 9.010718 
1 1 1   -7    5   11 o  123.999   4.6824 12497.06  940.889 12066.20  1331.46 12926.84  1329.78  121.450   6.7924  125.760   6.5476 -4.310638 9.434374 
1 1 1   -7    5   12 o   25.495   6.6281  550.335  276.385  550.928  349.112  549.340  452.394   25.812   7.7358   26.633   8.9118 -0.8212814 11.80095 
1 1 1   -7    5   13 o   25.615   8.8951  487.191  451.508   0.0000   0.0000  487.191  451.508  ?   ?    25.615   8.8951 0.000000 8.895132 
1 1 1   -7    5   14 o  157.433   5.4304 20224.34  1385.43 18869.84  1960.32 21576.00  1958.27  151.240   8.0272  162.107   7.4544 -10.86700 10.95465 
1 1 1   -7    5   15 o  159.226   6.3903 20758.81  1648.90 17973.42  2889.83 22103.42  2007.82  145.635   12.361  163.962   7.5566 -18.32718 14.48822 
1 1 1   -7    5   16 o  219.191   10.043 40119.12  3567.48 35254.77  5079.76 44853.27  5011.31  200.706   15.744  228.632   13.587 -27.92517 20.79625 
1 1 1   -7    5   17 o   27.893   7.3622  664.674  337.646  626.889  385.188  790.025  701.581   27.314   8.1120   31.968   11.089 -4.653685 13.73928 
1 1 1   -7    5   18 o  201.854   9.2213 33794.14  3016.37 34397.17  4220.04 33164.24  4313.05  200.992   13.026  196.918   13.599 4.073746 18.83156 
1 1 1   -7    5   19 o  224.659   8.1871 41733.77  2980.64 44403.72  5374.53 40547.82  3581.96  226.318   14.735  220.337   10.032 5.980911 17.82540 
1 1 1   -7    5   20 o   66.277   5.0822  3618.64  541.691  3701.74  797.661  3547.51  737.953   66.397   7.5475   65.112   7.1093 1.285240 10.36854 
1 1 1   -7    5   21 o   39.695   10.590  1389.00  693.812   0.0000   0.0000  1389.00  693.812  ?   ?    39.695   10.590 0.000000 10.58999 
1 1 1   -7    5   22 o   68.718   5.2337  3912.30  578.443  3930.72  838.859  3895.60  798.702   68.010   7.7497   67.846   7.3837 0.1643677 10.70406 
1 1 1   -7    5   23 o   28.351   10.760  528.240  681.222  528.240  681.222   0.0000   0.0000   28.351   10.760  ?   ?  0.000000 10.75989 
1 1 1   -7    6    1 f  193.511   5.9327 30402.54  1860.43 30204.14  2632.64 30600.46  2629.44  192.681   8.4313  193.947   8.3661 -1.266052 11.87769 
1 1 1   -7    6    2 o  189.711   5.9494 29222.31  1829.04 28537.13  2586.28 29907.90  2587.04  187.270   8.5222  191.733   8.3263 -4.463470 11.91446 
1 1 1   -7    6    3 o  510.693   16.528 214840.41 13678.39 198934.80 23699.25 222785.50 16749.86  481.198   30.550  518.117   19.949 -36.91861 36.48672 
1 1 1   -7    6    4 o  202.853   8.9425 33511.57  2939.66 31663.59  4166.75 35342.88  4147.92  196.171   13.184  207.480   12.393 -11.30856 18.09431 
1 1 1   -7    6    5 o  139.934   4.8072 15890.89  1090.10 15483.03  1541.58 16298.81  1541.69  138.012   6.8927  141.613   6.7180 -3.600525 9.625038 
1 1 1   -7    6    6 o  341.823   13.960 96029.85  7733.15 101644.50 10929.78 90401.70 10942.89  348.889   19.408  328.315   20.673 20.57477 28.35610 
1 1 1   -7    6    7 o  260.763   7.6577 55359.48  3235.96 56036.37  4578.67 54683.98  4574.00  261.738   10.795  258.533   10.918 3.205536 15.35322 
1 1 1   -7    6    8 o  171.125   7.8250 23865.82  2169.98   0.0000   0.0000 23865.82  2169.98  ?   ?   171.125   7.8250 0.000000 7.825035 
1 1 1   -7    6    9 o  162.359   10.888 21744.86  2848.16   0.0000   0.0000 21744.86  2848.16  ?   ?   162.359   10.888 0.000000 10.88814 
1 1 1   -7    6   10 o  197.834   12.800 32565.44  4081.57 32565.44  4081.57   0.0000   0.0000  197.834   12.800  ?   ?  0.000000 12.79983 
1 1 1   -7    6   11 o  136.331   7.1827 15232.78  1581.27 15232.78  1581.27   0.0000   0.0000  136.331   7.1827  ?   ?  0.000000 7.182731 
1 1 1   -7    6   12 o   88.710   8.1201  6514.29  1154.38  6514.29  1154.38   0.0000   0.0000   88.710   8.1201  ?   ?  0.000000 8.120139 
1 1 1   -7    6   13 o   51.228   4.0974  2148.34  337.301  2010.10  480.577  2282.55  473.532   49.213   6.1610   52.582   5.6456 -3.369030 8.356493 
1 1 1   -7    6   14 o   66.859   4.8276  3662.22  519.540  2632.00  941.410  4113.41  623.004   55.267   10.899   70.772   5.4747 -15.50563 12.19647 
1 1 1   -7    6   15 o   99.804   9.4118  8348.14  1504.24  8348.14  1504.24   0.0000   0.0000   99.804   9.4118  ?   ?  0.000000 9.411774 
1 1 1   -7    6   16 o  107.664   5.0715  9474.82  884.842  9172.28  1079.67 10093.72  1544.20  105.490   6.3452  109.866   8.7458 -4.375519 10.80511 
1 1 1   -7    6   17 o  109.245   6.9143  9848.21  1217.76 11796.71  1665.46  7609.68  1785.11  119.003   8.6964   94.230   11.959 24.77310 14.78700 
1 1 1   -7    6   18 o  105.769   4.6788  9120.69  801.947  9045.40  1139.86  9194.49  1128.47  104.775   6.7492  105.671   6.6234 -0.8954926 9.456306 
1 1 1   -7    6   19 o  227.545   6.9659 42749.28  2568.62 45145.05  3672.42 40454.73  3594.00  231.748   9.7787  219.096   10.122 12.65125 14.07435 
1 1 1   -7    6   20 o   27.389   10.122  517.134  594.481   0.0000   0.0000  517.134  594.481  ?   ?    27.389   10.122 0.000000 10.12220 
1 1 1   -7    6   21 f  118.300   6.8066 11680.59  1299.37 12240.79  1838.77 11121.82  1836.41  119.437   9.5808  113.473   10.092 5.964180 13.91552 
1 1 1   -7    6   22 o   47.964   9.7652  2025.65  733.225  2025.65  733.225   0.0000   0.0000   47.964   9.7652  ?   ?  0.000000 9.765214 
1 1 1   -7    7    1 o  151.013   5.0128 18506.89  1226.73 19286.47  1741.08 17738.35  1728.70  154.049   6.9744  147.721   7.2214 6.328110 10.03944 
1 1 1   -7    7    2 o  322.076   9.2343 84510.89  4819.69 86451.22  6819.34 82574.27  6812.81  324.899   12.952  317.453   13.243 7.445496 18.52392 
1 1 1   -7    7    3 o   73.643   5.4801  4427.37  649.316  3186.17  923.238  5642.23  913.384   61.813   9.5225   83.036   6.8489 -21.22353 11.72973 
1 1 1   -7    7    4 o  129.318   5.0646 13575.16  1061.36 14226.09  1837.48 13249.24  1300.19  131.873   8.6461  127.693   6.2832 4.179222 10.68805 
1 1 1   -7    7    5 o  325.044   10.666 86363.11  5618.28 81994.77  6877.70 95124.70  9740.38  315.907   13.435  338.049   17.844 -22.14157 22.33570 
1 1 1   -7    7    6 o  324.436   19.125 88255.52 10010.77 88255.52 10010.77   0.0000   0.0000  324.436   19.125  ?   ?  0.000000 19.12528 
1 1 1   -7    7    7 o  106.172   4.3576  9151.25  749.739  9296.61  1063.35  9007.55  1057.26  106.733   6.1742  105.047   6.2387 1.686119 8.777370 
1 1 1   -7    7    8 o   87.208   4.0015  6174.12  565.500  5976.57  802.098  6369.36  797.397   85.513   5.8228   88.319   5.6004 -2.805359 8.078947 
1 1 1   -7    7    9 o  220.534   9.7198 39942.67  3473.66 37013.81  4929.98 42830.33  4895.18  210.090   14.571  226.645   13.387 -16.55444 19.78700 
1 1 1   -7    7   10 o   63.601   5.5470  3319.59  565.987   0.0000   0.0000  3319.59  565.987  ?   ?    63.601   5.5470 0.000000 5.546973 
1 1 1   -7    7   11 o  153.691   10.751 19682.81  2660.72   0.0000   0.0000 19682.81  2660.72  ?   ?   153.691   10.751 0.000000 10.75077 
1 1 1   -7    7   12 o   89.725   8.1871  6679.35  1177.31  6679.35  1177.31   0.0000   0.0000   89.725   8.1871  ?   ?  0.000000 8.187141 
1 1 1   -7    7   13 o  126.912   6.9143 13248.67  1416.68 13248.67  1416.68   0.0000   0.0000  126.912   6.9143  ?   ?  0.000000 6.914348 
1 1 1   -7    7   14 o  137.809   7.3633 15671.58  1638.45 12671.15  2345.88 18529.24  2289.39  122.015   12.020  148.997   9.5317 -26.98196 15.34081 
1 1 1   -7    7   15 o  111.839   9.9233 10546.33  1779.80 10546.33  1779.80   0.0000   0.0000  111.839   9.9233  ?   ?  0.000000 9.923326 
1 1 1   -7    7   16 o  151.918   5.9883 18921.29  1474.24 20746.07  2525.99 17978.64  1815.52  157.171   9.9691  147.364   7.6286 9.807266 12.55301 
1 1 1   -7    7   17 o   76.611   6.7774  4853.95  832.727  5673.83  1100.74  3756.81  1273.32   82.468   8.3517   65.706   12.413 16.76202 14.96150 
1 1 1   -7    7   18 o   59.885   5.4232  2959.48  520.588  2872.53  753.186  3039.01  720.356   58.320   8.1956   60.193   7.5511 -1.872486 11.14389 
1 1 1   -7    7   19 o   77.160   6.0599  4932.47  751.643  5614.74  1734.52  4774.73  834.019   78.895   14.083   75.671   6.8763 3.224190 15.67239 
1 1 1   -7    7   20 o   67.114   7.7097  3805.85  823.281  3793.49  1599.17  3810.31  960.319   63.393   15.659   66.618   9.1361 -3.224644 18.12905 
1 1 1   -7    7   21 o   73.183   12.834  4897.29  1466.53   0.0000   0.0000  4897.29  1466.53  ?   ?    73.183   12.834 0.000000 12.83389 
1 1 1   -7    7   22 o  108.616   7.1775  9871.99  1256.23   0.0000   0.0000  9871.99  1256.23  ?   ?   108.616   7.1775 0.000000 7.177539 
1 1 1   -7    8    1 o  326.571   19.168 88930.52 10099.54 88930.52 10099.54   0.0000   0.0000  326.571   19.168  ?   ?  0.000000 19.16796 
1 1 1   -7    8    2 o  170.515   6.3699 23629.13  1760.15 22776.88  3061.32 24050.00  2151.29  166.483   11.416  171.906   7.7224 -5.422958 13.78261 
1 1 1   -7    8    3 o  287.672   11.957 67804.19  5573.96 64915.36  7893.37 70677.54  7872.20  279.195   17.535  291.718   16.722 -12.52286 24.23039 
1 1 1   -7    8    4 o  212.454   7.4101 36743.84  2551.19 33960.23  4403.55 38150.16  3129.98  202.734   13.480  216.254   8.9315 -13.51926 16.17070 
1 1 1   -7    8    5 o   28.911   6.6013  707.221  302.481  785.900  358.965  514.541  561.749   30.460   7.3554   27.424   9.8852 3.036249 12.32149 
1 1 1   -7    8    6 o   97.065   4.5299  7651.39  712.532  6155.35  1191.49  8484.25  889.016   86.383   8.6269  102.021   5.3965 -15.63816 10.17573 
1 1 1   -7    8    7 o  274.742   9.3519 61856.61  4163.70 68034.57  7207.95 58762.74  5100.82  284.863   15.674  266.898   11.793 17.96500 19.61562 
1 1 1   -7    8    8 o   70.857   7.6024  4149.70  859.310   0.0000   0.0000  4149.70  859.310  ?   ?    70.857   7.6024 0.000000 7.602366 
1 1 1   -7    8    9 o   92.396   5.7086  6983.98  850.565  7052.33  1200.08  6914.98  1205.70   92.409   8.0955   91.470   8.2219 0.9386902 11.53845 
1 1 1   -7    8   10 o  145.389   5.8289 17250.76  1373.32 18084.72  2367.24 16827.70  1686.05  147.539   9.9593  143.127   7.2935 4.411942 12.34437 
1 1 1   -7    8   11 o   80.880   8.2920  5441.82  1071.45   0.0000   0.0000  5441.82  1071.45  ?   ?    80.880   8.2920 0.000000 8.292018 
1 1 1   -7    8   12 o   83.615   5.8148  5741.57  783.013   0.0000   0.0000  5741.57  783.013  ?   ?    83.615   5.8148 0.000000 5.814839 
1 1 1   -7    8   13 o   83.452   4.8448  5700.05  652.378  5744.30  798.225  5611.02  1132.15   83.569   5.9328   81.902   8.6614 1.666260 10.49846 
1 1 1   -7    8   14 o   47.542   10.158  1962.09  758.885  1962.09  758.885   0.0000   0.0000   47.542   10.158  ?   ?  0.000000 10.15848 
1 1 1   -7    8   15 o  167.465   8.2029 23251.37  2226.11 21761.26  3195.42 24656.53  3103.01  159.244   12.483  170.401   11.301 -11.15741 16.83838 
1 1 1   -7    8   16 o   73.454   11.002  4614.05  1269.31   0.0000   0.0000  4614.05  1269.31  ?   ?    73.454   11.002 0.000000 11.00208 
1 1 1   -7    8   17 o   52.757   5.7132  2305.66  480.645  2133.20  645.563  2520.18  719.979   50.132   8.2321   54.535   8.4177 -4.403194 11.77398 
1 1 1   -7    8   18 o   41.953   9.8757  1545.51  660.273  2651.87  1400.32  1229.21  748.729   53.541   15.347   37.570   11.344 15.97134 19.08500 
1 1 1   -7    8   19 o   79.649   7.8241  5339.29  996.849  5764.97  1863.13  5168.56  1179.95   79.125   15.081   77.646   9.5807 1.479683 17.86670 
1 1 1   -7    8   20 o   67.801   5.3549  3818.29  583.579  3691.16  832.084  3941.36  818.690   65.693   7.9800   68.093   7.5461 -2.400139 10.98291 
1 1 1   -7    8   21 o   26.940   10.173  484.054  607.044  722.778  700.495 -235.8846  1216.48   30.701   11.042   28.898   12.869 1.803459 16.95641 
1 1 1   -7    9    1 o  291.430   12.054 69670.34  5692.63 69670.34  5692.63   0.0000   0.0000  291.430   12.054  ?   ?  0.000000 12.05377 
1 1 1   -7    9    2 o  104.143   8.8328  8912.76  1476.63  8912.76  1476.63   0.0000   0.0000  104.143   8.8328  ?   ?  0.000000 8.832816 
1 1 1   -7    9    3 o   66.547   4.6935  3614.00  502.908  3730.04  611.175  3370.69  885.012   67.508   5.6383   63.660   8.8154 3.848206 10.46425 
1 1 1   -7    9    4 o  201.502   8.8758 33189.63  2898.31 33572.61  4086.09 32801.82  4111.70  201.403   12.582  198.990   12.819 2.413437 17.96228 
1 1 1   -7    9    5 o  171.291   8.0391 23968.42  2231.49 26873.93  3143.98 21018.77  3167.78  180.480   10.799  159.068   12.387 21.41142 16.43328 
1 1 1   -7    9    6 o  172.351   6.3412 24208.54  1771.08 23034.99  2162.50 26599.41  3086.61  167.844   7.9505  179.415   10.664 -11.57118 13.30163 
1 1 1   -7    9    7 o  130.226   6.8571 13885.83  1441.98 12797.34  2037.42 14978.28  2041.12  124.205   10.213  134.660   9.4127 -10.45493 13.88889 
1 1 1   -7    9    8 f  186.751   12.343 29207.36  3714.42 29207.36  3714.42   0.0000   0.0000  186.751   12.343  ?   ?  0.000000 12.34317 
1 1 1   -7    9    9 o  143.323   10.515 17138.72  2425.26 17138.72  2425.26   0.0000   0.0000  143.323   10.515  ?   ?  0.000000 10.51548 
1 1 1   -7    9   11 o  136.627   10.455 15645.67  2297.25 15645.67  2297.25   0.0000   0.0000  136.627   10.455  ?   ?  0.000000 10.45501 
1 1 1   -7    9   12 o   69.913   5.7030  4024.47  640.490  5705.00  1049.60  3027.42  808.464   82.784   7.9206   59.909   8.5718 22.87483 11.67100 
1 1 1   -7    9   13 o   98.399   8.6479  8104.07  1364.98   0.0000   0.0000  8104.07  1364.98  ?   ?    98.399   8.6479 0.000000 8.647920 
1 1 1   -7    9   14 o   87.194   5.8634  6261.54  823.682  5834.17  1125.58  6754.24  1208.56   83.425   8.4420   89.833   8.3993 -6.408684 11.90870 
1 1 1   -7    9   15 o   20.932   8.8423   43.762  515.320   43.762  515.320   0.0000   0.0000   20.932   8.8423  ?   ?  0.000000 8.842280 
1 1 1   -7    9   17 o  127.740   5.2694 13388.77  1090.80 14000.81  1570.09 12817.76  1516.55  129.597   7.5082  123.946   7.5869 5.650818 10.67403 
1 1 1   -7    9   18 o  131.270   7.8549 14420.18  1663.27 13853.03  2556.93 14836.21  2189.93  125.479   12.752  131.646   10.349 -6.167793 16.42255 
1 1 1   -7    9   19 o   85.851   4.9707  6088.36  688.583  6232.27  994.277  5955.71  954.545   85.975   7.2028   84.093   7.0701 1.881729 10.09290 
1 1 1   -7    9   20 o   81.310   7.1856  5561.38  937.066  5556.49  1167.70  5570.23  1570.51   80.392   9.1249   78.428   12.798 1.963066 15.71819 
1 1 1   -7   10    1 o  234.081   10.120 44917.51  3838.71 42308.23  5442.32 47500.95  5415.30  225.166   15.001  239.058   14.040 -13.89261 20.54643 
1 1 1   -7   10    2 o  283.895   8.2364 65846.77  3789.21 67756.14  5361.81 63941.75  5355.68  286.847   11.535  278.526   11.866 8.321075 16.54819 
1 1 1   -7   10    3 o  232.304   8.1487 44112.79  3067.60 45293.43  3759.38 41760.35  5306.62  234.910   9.8755  223.367   14.743 11.54317 17.74510 
1 1 1   -7   10    4 o   32.385   6.9751  888.485  355.247  576.218  448.893  1411.80  581.116   27.059   8.8701   40.716   9.0427 -13.65616 12.66683 
1 1 1   -7   10    5 o  146.318   5.1585 17423.04  1223.14 17830.52  1739.02 17024.10  1720.70  147.703   7.2654  144.118   7.3925 3.584274 10.36511 
1 1 1   -7   10    6 o   87.657   4.9694  6274.43  703.003  6377.57  1304.77  6232.24  834.487   87.534   9.3425   87.216   5.9397 0.3179245 11.07080 
1 1 1   -7   10    7 o  173.230   8.4223 24680.77  2364.33 20778.97  3377.74 28428.99  3310.60  156.659   13.435  184.599   11.119 -27.94009 17.43916 
1 1 1   -7   10    8 o   63.320   4.0037  3273.95  408.712  3029.68  562.497  3547.14  594.875   60.637   5.7949   65.680   5.6439 -5.042774 8.089142 
1 1 1   -7   10    9 o   90.690   6.0783  6756.22  888.132  7196.74  1201.35  6225.29  1318.88   93.151   8.0371   86.148   9.6111 7.002647 12.52866 
1 1 1   -7   10   10 o  150.022   7.2429 18497.15  1760.85 17842.18  2483.07 19159.71  2497.43  145.835   10.579  151.305   10.246 -5.470245 14.72715 
1 1 1   -7   10   11 o   74.669   5.4834  4583.60  658.864  4411.47  923.401  4762.13  940.381   72.663   7.9729   75.576   7.7900 -2.913162 11.14682 
1 1 1   -7   10   12 o  101.991   6.0659  8567.84  998.050 10344.26  1505.24  7174.13  1333.27  111.304   8.4073   92.365   9.0227 18.93826 12.33250 
1 1 1   -7   10   13 o   66.774   6.0368  3687.21  646.172  5056.78  1089.29  2943.59  802.647   77.496   8.8315   58.932   8.6631 18.56353 12.37113 
1 1 1   -7   10   14 o  111.893   10.283 10545.56  1843.76   0.0000   0.0000 10545.56  1843.76  ?   ?   111.893   10.283 0.000000 10.28337 
1 1 1   -7   10   15 o   66.345   13.699  3910.60  1424.07   0.0000   0.0000  3910.60  1424.07  ?   ?    66.345   13.699 0.000000 13.69932 
1 1 1   -7   10   16 o  229.281   10.446 44730.76  3881.39 46225.48  5438.29 43178.82  5541.40  227.278   14.847  218.333   15.768 8.944778 21.65791 
1 1 1   -7   10   17 o   56.008   16.770  2963.61  1641.19  2963.61  1641.19   0.0000   0.0000   56.008   16.770  ?   ?  0.000000 16.76975 
1 1 1   -7   10   18 o  123.688   13.154 13891.50  2596.18 13891.50  2596.18   0.0000   0.0000  123.688   13.154  ?   ?  0.000000 13.15424 
1 1 1   -7   10   19 o   76.108   7.2368  4889.02  881.802  4954.10  1132.91  4788.98  1404.53   75.583   9.4564   72.684   12.367 2.899338 15.56845 
1 1 1   -7   10   20 o   96.725   5.8513  7768.01  912.843  8180.10  1491.78  7521.34  1154.15   97.354   9.5799   94.391   7.6099 2.962265 12.23454 
1 1 1   -7   11    1 o  162.576   6.3172 21544.19  1664.32 20933.36  2042.66 22750.57  2870.66  159.990   7.8786  165.806   10.742 -5.816193 13.32112 
1 1 1   -7   11    2 o   95.985   4.2816  7487.17  665.985  7522.06  941.513  7452.24  942.179   95.874   6.0915   95.421   6.1254 0.4529419 8.638687 
1 1 1   -7   11    3 o   35.886   6.9849  1087.87  391.586  1385.42  508.310  653.492  614.158   40.429   8.0416   29.720   10.371 10.70856 13.12367 
1 1 1   -7   11    4 o  159.350   5.2928 20685.91  1366.78 21432.95  1943.25 19954.54  1922.75  161.784   7.4120  156.062   7.6027 5.722183 10.61786 
1 1 1   -7   11    5 o  116.791   4.6760 11103.42  884.998 10785.97  1264.05 11408.64  1239.46  114.610   6.8370  117.955   6.5095 -3.344727 9.440261 
1 1 1   -7   11    6 o   92.494   6.1003  7021.66  909.229  7969.42  1387.61  6308.57  1203.62   97.909   8.8409   87.076   8.6439 10.83301 12.36446 
1 1 1   -7   11    7 o  162.466   6.3099 21600.05  1661.27 21591.85  2046.76 21615.89  2843.99  162.015   7.7957  160.580   10.995 1.434753 13.47838 
1 1 1   -7   11    8 o   47.734   6.4961  1899.89  489.446  1885.99  634.897  1920.26  768.423   47.082   8.6397   47.149   10.342 -0.6658173E-01 13.47565 
1 1 1   -7   11    9 o   55.536   5.5510  2545.76  492.881  1732.19  606.564  4127.05  845.637   45.041   8.6243   70.411   7.5278 -25.37036 11.44757 
1 1 1   -7   11   10 o   80.752   4.2629  5329.91  555.879  4636.06  775.019  6065.03  797.737   74.864   6.4513   85.860   5.7668 -10.99667 8.653075 
1 1 1   -7   11   11 o  187.445   7.1232 28994.41  2163.73 26932.06  3780.06 29999.43  2638.78  176.301   13.329  189.894   8.5750 -13.59361 15.84938 
1 1 1   -7   11   12 o   23.370   7.7784  429.120  344.716  912.983  728.791  289.668  391.250   33.693   11.311   21.683   8.1723 12.00933 13.95440 
1 1 1   -7   11   13 o  130.883   5.7614 14019.14  1221.99 15668.32  2078.01 13147.37  1510.83  136.937   9.4215  126.128   7.4245 10.80932 11.99533 
1 1 1   -7   11   14 f   20.918   9.1579 -109.2147  591.773 -109.2147  591.773   0.0000   0.0000   20.918   9.1579  ?   ?  0.000000 9.157948 
1 1 1   -7   11   15 o  160.371   6.7085 21283.75  1743.43 18256.38  3067.20 22728.72  2119.04  143.719   13.321  165.046   7.9228 -21.32715 15.49907 
1 1 1   -7   11   16 o   72.041   7.2147  4351.98  830.955   0.0000   0.0000  4351.98  830.955  ?   ?    72.041   7.2147 0.000000 7.214670 
1 1 1   -7   11   17 o   35.904   10.951  1144.60  695.096   0.0000   0.0000  1144.60  695.096  ?   ?    35.904   10.951 0.000000 10.95059 
1 1 1   -7   11   18 o   66.744   8.1937  3816.91  867.618  3816.91  867.618   0.0000   0.0000   66.744   8.1937  ?   ?  0.000000 8.193681 
1 1 1   -7   12    1 o  375.934   10.880 117171.10  6628.23 114914.70  9373.95 119427.30  9373.53  367.776   15.728  375.272   15.413 -7.495911 22.02172 
1 1 1   -7   12    2 o   53.176   6.2371  2340.61  527.266  2005.75  688.619  2815.12  819.736   48.588   9.0796   57.796   9.0493 -9.207829 12.81907 
1 1 1   -7   12    3 o  256.776   7.6268 54114.24  3173.59 54214.52  4491.91 54014.30  4484.38  255.348   10.855  254.875   10.857 0.4730988 15.35310 
1 1 1   -7   12    4 o  119.762   4.6979 11682.14  911.748 11571.95  1297.61 11789.58  1281.36  118.677   6.7753  119.827   6.6244 -1.150566 9.475601 
1 1 1   -7   12    5 o   21.796   7.9956  314.823  369.841  502.570  774.305  259.330  420.966   29.614   11.414   21.801   8.4126 7.813114 14.17961 
1 1 1   -7   12    6 o   16.111   6.4920   95.755  260.690   83.689  355.718  109.753  383.152   18.150   7.4815   19.077   7.8026 -0.9275551 10.80985 
1 1 1   -7   12    7 o   50.702   5.7746  2128.94  465.991  2263.94  568.032  1851.09  814.888   52.074   6.9013   46.120   11.048 5.953819 13.02674 
1 1 1   -7   12    8 o   72.264   8.3641  4378.31  961.374  4378.31  961.374   0.0000   0.0000   72.264   8.3641  ?   ?  0.000000 8.364104 
1 1 1   -7   12    9 o  100.275   5.1929  8246.62  840.941  8435.24  1056.02  7919.68  1390.30  101.082   6.4809   97.123   8.9336 3.959480 11.03683 
1 1 1   -7   12   10 o  174.865   6.4799 25146.62  1836.23 24894.31  2249.93 25649.88  3177.58  173.312   8.0110  173.658   11.354 -0.3467560 13.89548 
1 1 1   -7   12   11 o  132.522   7.3855 14514.39  1579.78 12568.12  2294.69 16268.03  2178.17  121.434   11.810  139.355   9.7058 -17.92089 15.28668 
1 1 1   -7   12   12 o   85.254   4.9395  5952.89  679.507  6102.22  961.379  5803.81  960.558   85.873   6.9686   83.686   7.1516 2.186356 9.985341 
1 1 1   -7   12   13 o   25.081   11.587 -772.5917  1104.13   0.0000   0.0000 -772.5917  1104.13  ?   ?    25.081   11.587 0.000000 11.58722 
1 1 1   -7   12   14 o   81.079   4.7664  5403.67  623.509  5836.21  907.851  5017.50  857.825   83.688   6.7516   77.509   6.9017 6.179108 9.654930 
1 1 1   -7   12   15 o   19.664   7.8551  173.048  378.051  211.487  514.222  127.832  557.711   22.531   9.1041   22.351   9.3036 0.1801777 13.01698 
1 1 1   -7   12   16 o   70.727   14.735  4775.03  1634.03  4775.03  1634.03   0.0000   0.0000   70.727   14.735  ?   ?  0.000000 14.73483 
1 1 1   -7   12   17 o   30.389   10.470  754.517  624.920  1011.83  1427.86  693.551  695.019   38.435   15.294   30.159   10.976 8.275761 18.82477 
1 1 1   -7   12   18 o   62.687   14.570  3729.04  1452.01   0.0000   0.0000  3729.04  1452.01  ?   ?    62.687   14.570 0.000000 14.57021 
1 1 1   -7   13    1 f  203.515   9.0553 34196.55  2986.46 34595.61  4207.22 33791.25  4239.96  202.413   12.893  199.866   13.165 2.546356 18.42673 
1 1 1   -7   13    2 o   47.952   4.7152  1890.80  361.671  1806.77  526.467  1965.90  497.703   46.400   7.2377   48.597   6.4813 -2.197029 9.715567 
1 1 1   -7   13    3 o  139.128   5.0643 15784.53  1141.80 16186.32  1624.04 15391.81  1605.62  140.264   7.1688  136.740   7.2720 3.524750 10.21147 
1 1 1   -7   13    4 o  243.957   10.646 49667.56  4208.96 48513.24  5985.04 50797.01  5920.22  236.688   15.693  242.766   15.124 -6.078232 21.79432 
1 1 1   -7   13    5 o   49.459   5.4950  2023.21  432.973  1916.98  562.489  2177.68  678.267   47.701   7.5262   50.655   8.5682 -2.954018 11.40430 
1 1 1   -7   13    6 o   76.601   4.4761  4800.62  553.226  4689.53  793.117  4905.89  772.068   75.290   6.5661   77.097   6.2330 -1.806389 9.053406 
1 1 1   -7   13    7 o  159.160   7.8984 20972.74  2037.18 22343.30  2840.92 19522.01  2922.82  162.430   10.855  151.035   12.042 11.39511 16.21249 
1 1 1   -7   13    8 o   25.634   8.3794  527.712  400.711  563.752  471.425  433.878  760.672   26.854   9.0968   28.559   11.226 -1.705336 14.44904 
1 1 1   -7   13    9 o   76.706   4.6425  4817.57  574.367  4867.90  840.063  4773.39  787.079   76.648   6.8349   75.986   6.4529 0.6621704 9.399800 
1 1 1   -7   13   10 o   37.918   9.6139  1242.70  591.579  1037.48  1263.60  1300.31  669.480   39.006   14.689   38.765   10.429 0.2409630 18.01504 
1 1 1   -7   13   11 o   57.959   7.2444  2810.91  665.567  3097.97  1655.17  2755.53  726.927   58.244   16.683   57.162   8.0720 1.081905 18.53288 
1 1 1   -7   13   12 o  103.835   6.7958  8950.64  1137.20  8429.05  1472.21  9722.25  1790.62   99.757   9.2109  106.519   10.510 -6.761566 13.97533 
1 1 1   -7   13   13 o   86.391   4.8195  6134.20  672.033  5394.81  924.067  6964.32  979.116   80.299   7.1769   91.502   6.6485 -11.20363 9.783187 
1 1 1   -7   13   14 o   21.379   8.1906  273.147  397.063  283.392  476.982  250.024  716.588   22.768   8.9074   25.893   10.640 -3.125036 13.87606 
1 1 1   -7   13   15 o   28.433   10.210  628.105  598.663  816.191  1304.98  577.971  673.741   35.923   14.507   28.507   10.728 7.415308 18.04320 
1 1 1   -7   13   16 o   45.038   6.5324  1720.17  462.855  1470.82  633.945  2004.85  677.362   40.630   9.7521   47.817   9.0734 -7.186295 13.32031 
1 1 1   -7   14    1 o   15.945   6.3407  108.692  245.304   21.890  370.478  176.456  327.337   17.707   7.4897   18.858   7.3787 -1.151072 10.51384 
1 1 1   -7   14    2 o   87.941   5.0584  6332.33  717.830  6555.81  875.498  5873.94  1253.87   89.279   6.0877   83.606   9.4188 5.672966 11.21485 
1 1 1   -7   14    3 o   55.464   6.5471  2558.61  577.111  3307.78  1021.34  2207.22  699.482   62.080   10.529   50.920   8.7948 11.15973 13.71854 
1 1 1   -7   14    4 o   63.149   5.1726  3280.78  524.696  2900.44  669.825  3884.79  844.103   58.924   7.1620   68.151   7.7826 -9.227165 10.57652 
1 1 1   -7   14    5 o  145.835   5.2575 17397.15  1242.52 18285.32  1769.65 16533.58  1744.97  148.846   7.3366  141.230   7.6529 7.615906 10.60154 
1 1 1   -7   14    6 o  128.323   7.1732 13616.03  1485.69 14587.39  2049.52 12540.37  2156.75  131.777   9.6649  121.454   11.080 10.32356 14.70295 
1 1 1   -7   14    7 o  265.818   7.9019 58358.70  3403.86 59321.75  4820.93 57401.34  4806.68  265.471   11.206  261.000   11.364 4.471191 15.96026 
1 1 1   -7   14    8 o   27.623   9.7468  563.255  543.352 -892.9009  1182.57  952.930  611.749   25.795   11.943   33.657   10.275 -7.862093 15.75480 
1 1 1   -7   14    9 o   97.736   6.7896  7890.60  1068.70 13059.51  1879.28  5420.06  1299.23  124.891   9.3534   79.856   10.278 45.03501 13.89715 
1 1 1   -7   14   10 o   61.161   6.9212  3126.77  673.907  3170.94  783.752  3001.49  1319.96   61.261   8.0929   57.475   14.244 3.785744 16.38246 
1 1 1   -7   14   11 o  138.334   7.8203 16013.58  1745.94 16896.63  2405.55 15030.59  2538.04  140.232   10.665  131.181   12.075 9.051392 16.11049 
1 1 1   -7   14   12 o   21.179   8.7053  143.084  479.896  355.602  1289.96  108.947  517.005   33.451   14.053   21.467   8.9484 11.98440 16.65987 
1 1 1   -7   14   13 o   48.225   7.9237  2003.67  597.723  2012.07  916.258  1997.44  788.641   46.877   12.008   47.190   10.575 -0.3128548 16.00052 
1 1 1   -7   14   14 o  140.469   8.8767 16962.07  2010.24 16278.52  3310.76 17361.24  2530.00  129.548   16.119  139.713   11.270 -10.16521 19.66829 
1 1 1   -7   14   15 o   28.697   9.4697  684.735  511.326  535.733  624.097  988.988  891.812   27.662   10.342   34.897   12.468 -7.234779 16.19919 
1 1 1   -7   15    1 o  103.230   4.6691  8694.90  781.076  8507.88  1114.01  8875.73  1095.44  101.499   6.8123  103.753   6.5489 -2.253792 9.449603 
1 1 1   -7   15    2 o  256.713   11.258 55588.55  4683.38 53483.82  6655.27 57653.33  6591.80  245.486   16.831  256.011   15.968 -10.52504 23.20073 
1 1 1   -7   15    3 o   18.014   7.1542  143.668  311.902   93.170  463.116  185.587  421.945   20.444   8.4911   20.777   8.2989 -0.3330078 11.87313 
1 1 1   -7   15    4 o   45.685   5.5205  1730.67  400.420  1814.77  597.688  1662.18  539.354   46.191   8.2893   44.271   7.8031 1.920544 11.38422 
1 1 1   -7   15    5 o   35.669   9.2982  1095.04  542.955  1216.65  672.848  868.044  919.300   37.614   10.590   34.740   12.627 2.874424 16.47945 
1 1 1   -7   15    6 o   18.547   7.9776 -25.9870  432.875 -579.0080  628.298  473.709  597.238   18.364   8.5711   27.080   10.118 -8.716330 13.26060 
1 1 1   -7   15    7 o  138.646   7.9471 15945.46  1778.10 14147.82  2678.96 17360.96  2377.23  128.048   13.095  143.588   10.285 -15.53935 16.65048 
1 1 1   -7   15    8 o   98.131   6.9578  7991.78  1099.28  8675.69  1767.74  7560.55  1403.70  100.533   11.032   94.567   9.2791 5.965149 14.41545 
1 1 1   -7   15    9 o   86.292   5.6664  6150.98  787.979  6131.04  1312.25  6162.22  985.417   84.609   9.7490   85.893   7.1443 -1.284302 12.08657 
1 1 1   -7   15   10 o   80.665   12.465  5766.58  1576.88   0.0000   0.0000  5766.58  1576.88  ?   ?    80.665   12.465 0.000000 12.46492 
1 1 1   -7   15   11 o   89.826   5.3104  6664.67  769.569  6828.35  1152.63  6533.02  1033.72   89.862   7.9987   88.192   7.2986 1.670593 10.82819 
1 1 1   -7   15   12 o   27.890   10.205  582.756  601.860  581.501  847.272  584.034  855.099   30.222   11.858   30.321   11.908 -0.9915543E-01 16.80488 
1 1 1   -7   15   13 o   31.800   11.919  742.614  830.078  401.115  2030.54  811.135  909.549   39.043   17.032   33.115   12.464 5.928749 21.10570 
1 1 1   -7   15   14 o  103.647   6.8589  9002.85  1145.53 11063.57  1556.71  6569.11  1691.75  113.970   8.4896   85.136   12.646 28.83366 15.23177 
1 1 1   -7   16    1 o   96.566   8.6383  7761.70  1337.51   0.0000   0.0000  7761.70  1337.51  ?   ?    96.566   8.6383 0.000000 8.638290 
1 1 1   -7   16    2 o   15.278   7.1528 -437.7711  443.142   0.0000   0.0000 -437.7711  443.142  ?   ?    15.278   7.1528 0.000000 7.152824 
1 1 1   -7   16    3 o   93.709   11.626  7481.17  1727.62  7481.17  1727.62   0.0000   0.0000   93.709   11.626  ?   ?  0.000000 11.62638 
1 1 1   -7   16    5 o   13.040   6.1683 -398.1123  344.895 -602.8743  572.372 -281.3803  432.164   17.048   8.0278   16.142   7.3808 0.9057999 10.90518 
1 1 1   -7   16    6 o  100.287   6.5064  8329.69  1051.69  7924.99  1507.79  8713.14  1467.66   96.511   9.7755  101.593   9.0082 -5.081200 13.29313 
1 1 1   -7   16    7 o  117.310   7.1697 11458.38  1356.44 12413.84  2113.81 10789.50  1768.61  120.010   10.991  112.524   9.7968 7.485992 14.72352 
1 1 1   -7   16    8 o   25.487   8.3249  527.585  395.540  520.699  594.196  533.065  530.042   27.375   10.119   26.849   9.6103 0.5254631 13.95550 
1 1 1   -7   16    9 o  101.029   7.7869  8594.10  1265.04  9021.75  1679.23  8032.92  1923.64  102.133   10.286   94.682   12.871 7.450966 16.47585 
1 1 1   -7   16   10 o   57.969   7.1958  2859.03  661.428  3220.45  1548.64  2778.39  731.504   57.023   16.070   56.744   8.1923 0.2789154 18.03733 
1 1 1   -7   16   11 o   26.582   11.157  208.911  811.976   96.212  1916.59  233.564  896.396   36.694   16.256   27.828   11.704 8.865545 20.03065 
1 1 1   -7   16   12 f   30.776   12.312  529.362  930.258 -110.4601  2193.79  669.630  1027.18   38.225   17.132   32.893   13.008 5.332085 21.51131 
1 1 1   -7   17    1 o   78.557   11.040  5297.12  1366.59  5297.12  1366.59   0.0000   0.0000   78.557   11.040  ?   ?  0.000000 11.03962 
1 1 1   -7   17    2 o   39.791   12.062  1372.39  845.265  1372.39  845.265   0.0000   0.0000   39.791   12.062  ?   ?  0.000000 12.06226 
1 1 1   -7   17    3 o   50.988   9.5276  2250.32  758.303  2418.41  921.483  1897.71  1334.66   52.367   11.198   46.464   15.298 5.903851 18.95806 
1 1 1   -7   17    4 o   21.423   7.9228  304.960  364.323  264.305  571.123  332.854  473.076   24.085   9.6429   23.455   8.9511 0.6304550 13.15699 
1 1 1   -7   17    5 o   24.409   8.4254  457.099  404.792  418.416  727.738  474.429  487.099   27.841   10.969   25.588   9.2070 2.252203 14.32062 
1 1 1   -7   17    6 o  116.787   7.1018 11364.24  1337.67 13070.20  2107.59 10213.45  1731.02  123.221   10.660  109.293   9.8804 13.92812 14.53444 
1 1 1   -7   17    7 o  138.898   8.0260 16270.48  1798.86 19571.38  2519.01 12835.40  2569.70  150.425   10.397  119.083   13.558 31.34218 17.08569 
1 1 1   -7   17    8 o   45.750   11.913  1929.59  891.896  2325.86  1138.29  1299.43  1435.44   49.542   13.712   40.397   15.550 9.145199 20.73214 
1 1 1   -7   17    9 o   69.319   6.5644  4037.54  728.620  3903.44  1033.62  4170.00  1027.26   66.708   9.8586   69.213   9.4021 -2.505264 13.62322 
1 1 1   -7   17   10 o   19.839   9.0892 -395.8166  659.904 -557.4562  1020.80 -279.7694  864.937   24.597   11.282   23.930   10.739 0.6668224 15.57637 
1 1 1   -7   18    1 o   84.570   14.485  6426.98  1913.68   0.0000   0.0000  6426.98  1913.68  ?   ?    84.570   14.485 0.000000 14.48457 
1 1 1   -7   18    2 o   66.195   9.0786  3740.29  948.218  3996.47  1143.39  3176.05  1696.89   67.802   10.766   58.090   16.965 9.711765 20.09326 
1 1 1   -7   18    3 f   42.869   10.316  1625.61  707.969  1625.61  707.969   0.0000   0.0000   42.869   10.316  ?   ?  0.000000 10.31597 
1 1 1   -7   18    4 o   43.825   14.693  1722.01  1229.71  1722.01  1229.71   0.0000   0.0000   43.825   14.693  ?   ?  0.000000 14.69278 
1 1 1   -7   18    5 o   30.020   12.949  124.848  1147.06  124.848  1147.06   0.0000   0.0000   30.020   12.949  ?   ?  0.000000 12.94920 
1 1 1   -7   18    6 o   66.480   5.6840  3683.02  606.462  3890.48  958.635  3544.59  783.083   66.976   9.0654   64.500   7.6404 2.475876 11.85566 
1 1 1   -7   18    7 o   74.728   9.3421  4822.34  1106.60  5470.89  1377.89  3643.99  1857.28   78.709   11.112   60.446   17.777 18.26305 20.96364 
1 1 1   -7   18    8 o   72.447   6.6395  4398.71  770.823  6328.90  1127.33  2703.93  1056.35   86.333   8.1544   54.434   12.269 31.89882 14.73139 
1 1 1   -7   19    1 o   43.963   10.153  1722.79  708.693  1778.49  767.088  1398.17  1851.84   44.495   10.757   43.658   17.403 0.8368340 20.45891 
1 1 1   -7   19    2 o   49.370   12.453  2239.60  996.203  2475.84  1217.85  1761.86  1731.86   51.294   14.178   45.497   17.183 5.796967 22.27697 
1 1 1   -7   19    3 o   29.636   13.926 -1320.8270  1706.15   0.0000   0.0000 -1320.8270  1706.15  ?   ?    29.636   13.926 0.000000 13.92565 
1 1 1   -7   19    4 o  107.914   9.4638  9970.31  1638.29   0.0000   0.0000  9970.31  1638.29  ?   ?   107.914   9.4638 0.000000 9.463800 
1 1 1   -7   19    5 o  123.261   8.6671 12889.39  1720.22 12889.39  1720.22   0.0000   0.0000  123.261   8.6671  ?   ?  0.000000 8.667109 
1 1 1   -7   20    1 o  119.760   11.803 12555.32  2260.94 12555.32  2260.94   0.0000   0.0000  119.760   11.803  ?   ?  0.000000 11.80335 
1 1 1   -6  -20    2 o  107.016   12.334  9990.25  2099.88 25477.06  5909.58  7752.26  2246.49  158.571   23.726   92.208   15.590 66.36340 28.39003 
1 1 1   -6  -20    3 o  147.448   8.1240 18151.75  1933.69 17384.86  2957.61 18724.31  2555.54  141.040   13.089  148.171   10.715 -7.131348 16.91599 
1 1 1   -6  -20    4 o  147.394   8.8560 18223.84  2105.48 20989.57  3326.41 16375.12  2719.61  154.948   13.379  137.513   12.335 17.43509 18.19754 
1 1 1   -6  -20    5 o  124.753   9.1249 13090.45  1831.95 13948.36  2560.60 12190.88  2622.03  126.728   12.637  117.495   14.050 9.233147 18.89662 
1 1 1   -6  -20    6 o  138.162   9.1749 16037.21  2042.53 15871.38  2987.10 16182.83  2799.20  134.419   13.915  136.544   12.800 -2.124771 18.90633 
1 1 1   -6  -20    7 o  158.811   8.7661 21095.59  2247.26 17722.15  3324.76 23933.21  3049.30  141.565   14.707  167.486   11.301 -25.92099 18.54770 
1 1 1   -6  -20    8 f  154.413   11.573 20396.85  2874.81 17555.67  3531.45 25978.72  4949.88  140.039   15.840  167.852   18.505 -27.81288 24.35854 
1 1 1   -6  -19    1 o   48.361   19.980  1505.65  2544.51   0.0000   0.0000  1505.65  2544.51  ?   ?    48.361   19.980 0.000000 19.97951 
1 1 1   -6  -19    2 o  136.008   9.7326 15769.88  2130.92 17365.05  2658.66 12904.27  3563.43  141.208   11.724  114.507   19.927 26.70087 23.12053 
1 1 1   -6  -19    3 o  123.049   9.9386 12932.89  1964.89 13303.71  2373.15 12124.54  3503.86  123.377   12.022  110.826   20.256 12.55043 23.55508 
1 1 1   -6  -19    4 o   82.558   13.312  6099.50  1720.40  5709.75  1887.38  8014.34  4183.46   78.637   15.362   83.400   27.066 -4.762955 31.12138 
1 1 1   -6  -19    5 o   47.615   16.088  2014.96  1474.44  2049.29  1565.90  1746.58  4378.38   48.131   16.574   57.121   24.962 -8.990288 29.96298 
1 1 1   -6  -19    6 o   68.836   13.947  4299.80  1502.52  4260.05  1585.77  4648.79  4698.87   68.086   14.795   67.966   27.500 0.1204681 31.22766 
1 1 1   -6  -19    7 o   49.158   15.526  2192.65  1383.74  2336.44  1598.43  1762.63  2764.26   50.716   16.743   51.178   20.948 -0.4618416 26.81688 
1 1 1   -6  -19    8 o   45.285   16.369  1692.97  1541.99  1818.52  1818.49  1371.70  2908.99   47.402   17.667   50.182   21.093 -2.779388 27.51433 
1 1 1   -6  -19    9 o  108.966   11.729 10276.29  2038.60 11896.49  2506.02  7106.58  3505.18  116.119   13.574   81.988   24.498 34.13132 28.00749 
1 1 1   -6  -19   10 o   76.591   14.407  5263.72  1722.56  5322.18  1787.09  4497.80  6468.60   76.780   14.900   72.099   30.920 4.681358 34.32312 
1 1 1   -6  -19   11 f   79.492   15.900  5731.10  1976.71  5998.49  2059.00  2584.85  7062.93   81.209   16.214   69.645   31.011 11.56326 34.99397 
1 1 1   -6  -19   12 o   71.147   27.533  4722.17  4519.27  6591.41  5807.79  1853.14  7195.25   79.675   31.106   68.818   30.923 10.85765 43.86143 
1 1 1   -6  -19   13 o  119.995   29.392 15531.48  5670.04   0.0000   0.0000 15531.48  5670.04  ?   ?   119.995   29.392 0.000000 29.39156 
1 1 1   -6  -18    1 o   68.630   12.875  4154.38  1379.27  4154.38  1379.27   0.0000   0.0000   68.630   12.875  ?   ?  0.000000 12.87457 
1 1 1   -6  -18    2 o   91.840   11.308  7228.89  1647.35  7228.89  1647.35   0.0000   0.0000   91.840   11.308  ?   ?  0.000000 11.30759 
1 1 1   -6  -18    3 o   76.608   11.928  5083.35  1432.58  4915.78  1561.39  5975.11  3601.92   74.712   13.388   77.043   25.120 -2.330704 28.46470 
1 1 1   -6  -18    4 o   68.972   10.684  4082.46  1155.54  4236.08  1651.16  3935.00  1617.72   68.536   15.259   65.953   15.413 2.582672 21.68867 
1 1 1   -6  -18    5 o   90.606   8.7103  6873.54  1263.16  6543.62  1755.09  7228.08  1819.40   86.774   12.871   91.388   12.622 -4.613762 18.02751 
1 1 1   -6  -18    6 f   44.978   12.468  1774.57  940.268  1793.20  1337.83  1756.38  1321.79   46.026   15.324   45.625   15.233 0.4010811 21.60721 
1 1 1   -6  -18    7 o  145.033   7.3090 17372.79  1712.33 17618.82  2482.16 17149.39  2365.26  144.530   10.673  142.780   10.291 1.750504 14.82679 
1 1 1   -6  -18    8 o  121.246   7.7601 12185.83  1516.73 13385.68  2295.02 11255.40  2020.98  125.509   11.408  115.223   10.955 10.28535 15.81677 
1 1 1   -6  -18    9 o   49.738   13.220  2193.98  1083.86  2000.52  1532.71  2387.49  1532.92   48.495   16.403   51.894   16.336 -3.399319 23.14971 
1 1 1   -6  -18   10 o   70.415   10.050  4231.85  1114.22  4054.98  1624.73  4388.88  1530.94   66.901   15.317   70.230   13.944 -3.328987 20.71276 
1 1 1   -6  -18   11 o   70.064   10.664  4231.00  1172.55  3972.92  1731.15  4449.75  1593.82   65.551   16.351   70.276   14.477 -4.724716 21.83898 
1 1 1   -6  -18   12 o   62.898   14.764  3610.16  1479.02  2115.95  4273.68  3813.47  1576.43   59.105   25.234   64.444   15.320 -5.339828 29.52057 
1 1 1   -6  -18   13 o  130.036   8.0320 14098.55  1684.27 13115.29  2601.71 14807.89  2209.81  122.443   13.327  132.037   10.412 -9.593292 16.91239 
1 1 1   -6  -18   14 o   82.996   13.031  6017.89  1694.84  6128.90  1818.58  5284.48  4674.60   83.348   13.958   73.763   28.140 9.584709 31.41173 
1 1 1   -6  -18   15 o   83.682   15.756  6283.51  2058.19  6672.49  2196.03  3473.58  5902.34   85.989   16.357   70.174   29.800 15.81503 33.99398 
1 1 1   -6  -17    1 o  128.405   9.0026 13754.37  1861.44   0.0000   0.0000 13754.37  1861.44  ?   ?   128.405   9.0026 0.000000 9.002558 
1 1 1   -6  -17    2 o   91.877   11.003  7166.20  1605.70  3235.70  3554.91  8173.64  1799.76   63.547   24.468   97.980   11.557 -34.43287 27.06008 
1 1 1   -6  -17    3 o  114.265   10.569 10984.65  1934.97 10984.65  1934.97   0.0000   0.0000  114.265   10.569  ?   ?  0.000000 10.56949 
1 1 1   -6  -17    4 f   44.838   21.162 -3330.8130  4018.42 -3330.8130  4018.42   0.0000   0.0000   44.838   21.162  ?   ?  0.000000 21.16180 
1 1 1   -6  -17    5 o   93.919   12.967  7578.90  1920.86  2955.81  4256.36  8761.27  2152.52   65.212   26.248  100.856   13.510 -35.64382 29.52064 
1 1 1   -6  -17    6 o   73.236   12.680  4641.39  1450.34  3427.25  3637.83  4870.85  1581.46   65.202   24.836   74.751   13.554 -9.549370 28.29416 
1 1 1   -6  -17    7 o   58.931   22.420  2665.29  2962.17  2665.29  2962.17   0.0000   0.0000   58.931   22.420  ?   ?  0.000000 22.42006 
1 1 1   -6  -17    8 o   37.404   14.646  799.792  1290.41  301.411  3941.67  859.617  1365.66   53.789   23.590   38.512   15.071 15.27688 27.99310 
1 1 1   -6  -17    9 f  166.561   19.519 25204.68  5168.56 25204.68  5168.56   0.0000   0.0000  166.561   19.519  ?   ?  0.000000 19.51884 
1 1 1   -6  -17   10 o   81.370   25.677  6607.69  3785.32  6607.69  3785.32   0.0000   0.0000   81.370   25.677  ?   ?  0.000000 25.67732 
1 1 1   -6  -17   11 o  137.119   21.500 17529.97  4620.35 17529.97  4620.35   0.0000   0.0000  137.119   21.500  ?   ?  0.000000 21.50008 
1 1 1   -6  -17   12 o  129.397   19.002 15187.61  3865.91 15187.61  3865.91   0.0000   0.0000  129.397   19.002  ?   ?  0.000000 19.00227 
1 1 1   -6  -17   13 o   68.991   9.3684  4028.10  1020.32  3752.09  1427.34  4316.52  1459.08   64.999   13.967   70.068   13.337 -5.068642 19.31196 
1 1 1   -6  -17   14 o   79.365   8.6754  5299.33  1097.59  4911.72  1481.80  5770.52  1633.76   74.855   12.667   81.186   12.845 -6.330681 18.04074 
1 1 1   -6  -17   15 o  134.504   9.7505 15271.46  2110.85 15256.62  2336.27 15337.41  4925.40  133.794   10.869  121.508   25.810 12.28595 28.00569 
1 1 1   -6  -17   16 o   31.370   14.188 -631.4094  1543.62 -732.7501  1743.17 -263.2438  3322.53   33.095   15.012   47.516   21.205 -14.42052 25.98141 
1 1 1   -6  -17   17 o   98.468   10.205  8190.06  1604.81 10034.53  2535.55  6957.36  2072.83  106.725   15.081   88.635   14.964 18.09002 21.24504 
1 1 1   -6  -16    1 o   30.754   12.704  273.048  1028.65  435.727  2771.43  247.057  1107.79   47.634   20.328   31.530   13.117 16.10361 24.19302 
1 1 1   -6  -16    2 o   75.016   12.121  4818.95  1423.27   0.0000   0.0000  4818.95  1423.27  ?   ?    75.016   12.121 0.000000 12.12118 
1 1 1   -6  -16    3 o  180.457   13.191 27554.77  3830.70   0.0000   0.0000 27554.77  3830.70  ?   ?   180.457   13.191 0.000000 13.19071 
1 1 1   -6  -16    4 o  145.784   17.279 18570.63  4002.70 18570.63  4002.70   0.0000   0.0000  145.784   17.279  ?   ?  0.000000 17.27914 
1 1 1   -6  -16    5 o   89.672   21.907  7451.85  3156.27  7451.85  3156.27   0.0000   0.0000   89.672   21.907  ?   ?  0.000000 21.90728 
1 1 1   -6  -16    6 o   40.981   17.259  368.457  1953.42  601.711  2735.68  125.807  2790.23   48.253   20.378   46.638   20.157 1.614456 28.66262 
1 1 1   -6  -16    7 o  141.105   7.9535 16393.92  1811.25 15301.89  2500.16 17600.11  2627.59  135.124   11.528  145.084   11.264 -9.960251 16.11757 
1 1 1   -6  -16    9 o  106.772   9.6023  9479.80  1643.69  5508.85  2959.01 11251.89  1976.71   77.481   22.339  116.079   10.626 -38.59815 24.73737 
1 1 1   -6  -16   10 o  238.682   13.464 48048.52  5186.51 46828.98  7516.53 49156.88  7165.70  229.923   20.385  237.090   18.805 -7.167358 27.73370 
1 1 1   -6  -16   12 o   70.185   11.945  4241.57  1309.88  2610.67  2905.37  4657.65  1467.49   58.526   22.219   73.323   12.817 -14.79716 25.65054 
1 1 1   -6  -16   13 o   51.322   14.743  2327.67  1290.91  2076.03  3207.26  2376.31  1410.19   56.781   22.809   51.896   15.546 4.884720 27.60335 
1 1 1   -6  -16   14 f   66.995   14.448  3975.75  1522.40  3219.48  2965.02  4246.50  1774.11   61.878   22.648   68.689   16.201 -6.810894 27.84618 
1 1 1   -6  -16   15 o  100.395   11.537  8579.94  1842.94  9146.16  3670.27  8389.05  2131.08   97.029   23.575   98.290   13.756 -1.260864 27.29454 
1 1 1   -6  -16   16 o   76.754   6.5355  4877.48  805.158  5259.73  924.399  3675.92  1638.93   79.535   7.2518   63.436   15.957 16.09925 17.52789 
1 1 1   -6  -16   17 o  118.219   7.0897 11578.72  1351.95 11963.65  1450.50  9031.23  3731.51  120.021   7.4952   93.841   24.334 26.17982 25.46181 
1 1 1   -6  -16   18 o   55.937   7.5445  2625.15  666.442  2772.34  732.698  1919.94  1603.78   57.365   8.1076   48.134   16.762 9.230782 18.61960 
1 1 1   -6  -16   19 o   27.367   9.4532  570.544  509.608  263.038  530.175  4304.82  1847.55   23.581   9.3393   68.693   16.748 -45.11211 19.17613 
1 1 1   -6  -15    1 f   60.041   7.2329  3004.67  689.581  3159.02  997.079  2863.15  954.727   60.709   10.516   57.706   10.600 3.002987 14.93141 
1 1 1   -6  -15    2 o   31.633   10.339  808.965  610.000  893.318  933.876  746.193  805.607   35.142   12.734   32.469   11.817 2.672558 17.37218 
1 1 1   -6  -15    3 o  114.472   8.5424 10885.24  1573.25 11171.03  1920.95 10303.02  2741.80  115.304   10.392  108.053   16.154 7.251228 19.20813 
1 1 1   -6  -15    4 o  146.446   14.232 18462.62  3334.77   0.0000   0.0000 18462.62  3334.77  ?   ?   146.446   14.232 0.000000 14.23154 
1 1 1   -6  -15    6 o  198.888   13.418 33688.39  4299.39 33688.39  4299.39   0.0000   0.0000  198.888   13.418  ?   ?  0.000000 13.41801 
1 1 1   -6  -15    7 o  161.268   11.727 21917.63  3043.88 21917.63  3043.88   0.0000   0.0000  161.268   11.727  ?   ?  0.000000 11.72750 
1 1 1   -6  -15    8 o  114.782   9.2302 10966.55  1702.36 11283.97  2055.69 10273.74  3036.98  115.771   11.093  107.179   18.132 8.592026 21.25629 
1 1 1   -6  -15    9 o   56.410   12.069  2760.41  1069.88  2745.32  1182.26  2828.63  2514.24   56.004   13.236   58.721   20.940 -2.716225 24.77257 
1 1 1   -6  -15   10 o   35.601   12.738  922.615  931.105  1016.02  1023.92  476.380  2238.07   37.286   13.356   43.929   18.485 -6.643360 22.80532 
1 1 1   -6  -15   11 o  128.544   6.6690 13540.78  1384.45 16149.38  2349.61 12153.45  1713.49  139.312   10.485  121.254   8.7797 18.05763 13.67508 
1 1 1   -6  -15   12 o   36.251   17.317 -3449.5000  2855.86 -3449.5000  2855.86   0.0000   0.0000   36.251   17.317  ?   ?  0.000000 17.31727 
1 1 1   -6  -15   13 o  121.766   6.9690 12171.22  1369.45 11418.60  1958.89 12890.67  1915.24  116.982   10.443  124.629   9.5558 -7.647072 14.15520 
1 1 1   -6  -15   14 o  118.243   6.9379 11497.32  1323.59 11002.74  1816.60 12057.00  1932.45  114.807   9.8598  120.163   10.015 -5.356087 14.05413 
1 1 1   -6  -15   15 o   81.899   14.271  5877.88  1825.20   0.0000   0.0000  5877.88  1825.20  ?   ?    81.899   14.271 0.000000 14.27104 
1 1 1   -6  -15   16 o  195.727   14.098 32846.46  4441.61   0.0000   0.0000 32846.46  4441.61  ?   ?   195.727   14.098 0.000000 14.09780 
1 1 1   -6  -15   17 o   87.680   7.3639  6372.20  1036.63  6735.67  1259.25  5608.00  1825.90   89.753   8.7698   79.622   14.692 10.13123 17.11060 
1 1 1   -6  -15   18 o  211.866   6.8253 36994.98  2343.37 33319.89  3117.30 41770.36  3553.43  199.395   9.6473  223.113   9.8280 -23.71785 13.77174 
1 1 1   -6  -15   19 f   45.233   8.9421  1758.70  632.235  1973.45  701.570  830.530  1458.57   47.866   9.3800   38.796   15.451 9.069927 18.07524 
1 1 1   -6  -15   20 o  169.235   7.9591 23656.91  2182.79 22007.68  3015.20 25472.99  3164.05  161.137   11.625  173.613   11.308 -12.47639 16.21751 
1 1 1   -6  -14    1 o  225.788   10.454 42368.21  3825.11 44405.52  5291.22 40137.94  5536.13  228.237   14.379  215.731   15.949 12.50626 21.47391 
1 1 1   -6  -14    2 o   89.748   8.2703  6681.06  1189.30  6585.82  1431.70  6893.09  2136.19   88.587   10.156   88.794   15.404 -0.2067413 18.45112 
1 1 1   -6  -14    3 o   31.682   11.461  707.173  756.100  707.173  756.100   0.0000   0.0000   31.682   11.461  ?   ?  0.000000 11.46104 
1 1 1   -6  -14    4 o   42.711   8.2751  1549.37  552.065  1417.81  794.637  1672.12  767.544   40.692   11.526   44.016   10.834 -3.323288 15.81854 
1 1 1   -6  -14    5 o   45.321   9.7791  1761.45  697.145   0.0000   0.0000  1761.45  697.145  ?   ?    45.321   9.7791 0.000000 9.779139 
1 1 1   -6  -14    6 o  164.010   7.7371 22079.53  2056.39   0.0000   0.0000 22079.53  2056.39  ?   ?   164.010   7.7371 0.000000 7.737113 
1 1 1   -6  -14    7 f  233.287   10.754 45225.71  4065.59 45225.71  4065.59   0.0000   0.0000  233.287   10.754  ?   ?  0.000000 10.75416 
1 1 1   -6  -14    8 o  168.309   8.9371 23430.33  2428.84 23430.33  2428.84   0.0000   0.0000  168.309   8.9371  ?   ?  0.000000 8.937089 
1 1 1   -6  -14    9 o  199.220   7.9137 32630.13  2554.85 32545.71  3058.52 32825.05  4647.21  198.323   9.5166  195.873   14.749 2.449844 17.55268 
1 1 1   -6  -14   10 o   45.378   10.345  1777.08  743.851  1640.43  862.256  2174.68  1470.79   43.537   11.887   50.376   16.017 -6.838985 19.94641 
1 1 1   -6  -14   11 o   51.536   10.123  2276.93  815.220  2026.36  927.401  3128.76  1709.94   48.259   11.927   59.261   16.951 -11.00169 20.72647 
1 1 1   -6  -14   12 o  216.953   9.7815 38959.48  3438.97 34409.77  4603.06 44707.13  5173.68  201.118   14.215  229.534   13.976 -28.41557 19.93444 
1 1 1   -6  -14   13 o  282.829   12.719 66883.97  5829.62 69822.77  8045.47 63635.54  8458.68  284.607   17.529  269.780   19.479 14.82776 26.20522 
1 1 1   -6  -14   14 o   99.976   10.051  8328.87  1606.30  9326.36  1903.87  5864.82  2992.30  105.475   11.315   80.108   22.254 25.36751 24.96547 
1 1 1   -6  -14   15 o   86.993   6.9686  6230.75  974.153  6620.64  1025.54  2630.36  3116.44   89.661   7.1167   60.367   22.989 29.29401 24.06563 
1 1 1   -6  -14   16 o   77.051   5.9246  4880.29  734.101  5435.65  876.339  3573.76  1344.15   81.182   6.7217   63.914   13.406 17.26767 14.99634 
1 1 1   -6  -14   17 o  222.944   9.9777 41374.12  3604.79 40275.12  4963.27 42601.06  5244.22  216.630   14.217  222.457   14.629 -5.827194 20.39919 
1 1 1   -6  -14   18 o   25.616   8.8984  491.306  451.852  456.699  480.263  758.120  1333.51   25.430   9.1430   37.487   14.823 -12.05718 17.41577 
1 1 1   -6  -14   19 o   31.573   8.6636  855.241  456.671  856.692  491.487  846.078  1235.34   31.673   9.0962   37.027   14.377 -5.353546 17.01259 
1 1 1   -6  -14   20 o   44.316   8.8345  1689.41  612.189  1725.82  618.964   53.212  4148.86   44.800   8.8396   52.915   23.649 -8.114529 25.24748 
1 1 1   -6  -14   21 o   56.366   7.9208  2671.80  703.544  2590.07  765.025  3119.83  1791.23   55.241   8.8443   58.664   17.509 -3.423141 19.61618 
1 1 1   -6  -13    1 o  307.046   9.0524 77677.12  4504.25 76658.80  6374.96 78692.25  6364.98  302.368   13.010  306.507   12.814 -4.138062 18.26136 
1 1 1   -6  -13    2 o  186.674   6.5775 28481.48  1989.76 28948.89  2809.57 28011.15  2818.35  187.409   9.2511  184.041   9.4821 3.368561 13.24735 
1 1 1   -6  -13    3 f  211.182   6.9721 36483.29  2386.04 36207.96  3360.72 36763.15  3388.20  209.370   9.9051  210.967   9.9105 -1.596909 14.01179 
1 1 1   -6  -13    4 o   99.444   6.6729  8117.86  1069.12  6055.71  1949.04  9005.41  1278.66   83.538   14.946  104.569   7.5976 -21.03109 16.76621 
1 1 1   -6  -13    5 o  171.923   6.2299 24129.91  1735.69 24453.43  2426.52 23790.95  2483.74  172.243   8.7218  169.775   9.0604 2.468765 12.57620 
1 1 1   -6  -13    6 o  310.238   13.444 80710.24  6758.84 83839.14  9453.94 77439.07  9666.48  310.705   18.866  297.131   20.195 13.57385 27.63615 
1 1 1   -6  -13    7 o  201.497   9.6822 33491.64  3161.53   0.0000   0.0000 33491.64  3161.53  ?   ?   201.497   9.6822 0.000000 9.682185 
1 1 1   -6  -13    8 o   54.078   8.5584  2459.34  725.046  1778.20  1362.13  2728.62  856.457   46.641   15.459   56.773   9.6547 -10.13206 18.22635 
1 1 1   -6  -13    9 o  159.044   8.4514 20838.41  2170.40 20838.41  2170.40   0.0000   0.0000  159.044   8.4514  ?   ?  0.000000 8.451379 
1 1 1   -6  -13   10 o  111.853   7.7011 10306.49  1387.39 10868.98  1784.92  9447.93  2205.19  114.332   9.7261  105.396   13.201 8.936890 16.39693 
1 1 1   -6  -13   11 o  122.216   5.5007 12182.04  1089.44 12072.49  1534.30 12293.43  1547.18  121.010   7.8668  122.119   7.8598 -1.108574 11.12041 
1 1 1   -6  -13   12 o  152.061   6.4569 18915.48  1591.09 18587.78  2623.57 19106.13  2001.09  149.052   10.938  152.192   8.1432 -3.139694 13.63650 
1 1 1   -6  -13   13 o  137.669   7.9915 15639.85  1775.20 15048.90  2294.65 16520.75  2801.57  134.099   10.647  139.721   12.505 -5.622299 16.42389 
1 1 1   -6  -13   14 o  129.399   8.2654 13823.56  1724.15 15178.09  2249.93 11896.46  2683.64  134.914   10.370  117.789   14.356 17.12501 17.71006 
1 1 1   -6  -13   16 o  134.626   5.9568 14782.54  1299.57 13148.00  1366.51 30249.63  4203.57  126.687   6.6798  189.442   13.787 -62.75496 15.32016 
1 1 1   -6  -13   17 o   83.658   5.6084  5736.58  755.934  5092.12  881.799  7523.13  1468.18   78.536   7.0021   94.887   9.6838 -16.35107 11.95012 
1 1 1   -6  -13   18 f  117.768   7.2698 11442.09  1380.64 11208.00  1773.38 11802.32  2199.89  115.815   9.5336  118.002   11.657 -2.187576 15.05868 
1 1 1   -6  -13   19 o   81.268   7.0329  5462.10  917.085  5298.06  1091.34  5856.33  1691.81   79.633   8.5931   82.231   13.138 -2.598206 15.69873 
1 1 1   -6  -13   20 o  113.404   5.9203 10573.90  1084.23 11142.99  1341.46  9501.68  1841.30  116.037   7.1690  105.652   10.912 10.38511 13.05595 
1 1 1   -6  -13   21 o   24.531   8.6989  439.557  433.305  435.294  435.915  792.331  3965.70   24.498   8.7209   54.284   23.738 -29.78640 25.28942 
1 1 1   -6  -13   22 o  131.928   7.0129 14355.17  1493.93 13589.86  1542.40 25961.02  6006.40  128.206   7.4561  165.134   23.076 -36.92755 24.25025 
1 1 1   -6  -12    1 o  155.290   8.1931 19815.90  2054.51 19748.57  3075.05 19870.18  2761.24  153.635   12.458  154.613   11.094 -0.9772949 16.68215 
1 1 1   -6  -12    2 o  122.070   7.1408 12215.88  1406.43 16586.24  2283.86  9546.12  1785.04  141.570   10.020  107.110   10.416 34.45931 14.45279 
1 1 1   -6  -12    3 o  231.944   10.372 44347.70  3898.56 43234.11  5600.64 45394.53  5430.12  226.259   15.366  232.382   14.492 -6.123749 21.12158 
1 1 1   -6  -12    4 o   91.787   7.0195  6919.44  1036.18  6144.02  1663.47  7411.06  1324.54   85.210   12.411   94.673   8.7318 -9.462891 15.17512 
1 1 1   -6  -12    5 o  142.383   11.428 16872.85  2614.56 16872.85  2614.56   0.0000   0.0000  142.383   11.428  ?   ?  0.000000 11.42768 
1 1 1   -6  -12    6 o  248.971   16.104 52551.71  6462.51 52551.71  6462.51   0.0000   0.0000  248.971   16.104  ?   ?  0.000000 16.10379 
1 1 1   -6  -12    7 o  105.317   7.2259  9108.08  1225.77  9134.42  1949.38  9090.86  1576.42  104.358   11.730  104.743   9.3869 -0.3851700 15.02367 
1 1 1   -6  -12    9 o   46.703   9.9212  1864.62  727.693   0.0000   0.0000  1864.62  727.693  ?   ?    46.703   9.9212 0.000000 9.921165 
1 1 1   -6  -12   10 o  129.599   7.4977 13795.10  1567.94 13795.10  1567.94   0.0000   0.0000  129.599   7.4977  ?   ?  0.000000 7.497726 
1 1 1   -6  -12   11 o  154.431   8.3860 19635.18  2090.81 19635.18  2090.81   0.0000   0.0000  154.431   8.3860  ?   ?  0.000000 8.386007 
1 1 1   -6  -12   12 o  120.161   5.8396 11777.56  1137.10 11421.07  1841.81 11997.13  1445.48  117.242   9.7834  120.810   7.4193 -3.567299 12.27845 
1 1 1   -6  -12   13 o   32.802   7.9448  918.434  417.839  773.659  605.734  1049.86  577.130   31.215   10.307   35.120   9.7793 -3.905666 14.20825 
1 1 1   -6  -12   14 o  190.651   7.2870 29814.25  2251.37 31803.38  3767.40 28709.31  2807.89  194.556   12.008  186.374   9.2969 8.181458 15.18631 
1 1 1   -6  -12   16 o   53.601   10.819  2462.23  907.361  2410.82  1006.60  2685.09  2095.74   52.796   12.033   56.770   19.180 -3.973995 22.64233 
1 1 1   -6  -12   17 o  139.203   7.2064 15892.01  1620.05 17607.55  1831.73  9729.85  3471.59  146.408   7.7480  103.753   21.360 42.65534 22.72136 
1 1 1   -6  -12   18 o  178.573   6.4828 26077.73  1876.01 26580.42  2500.01 25429.85  2838.22  179.664   8.5867  174.946   10.053 4.718231 13.22129 
1 1 1   -6  -12   19 o   26.106   9.2320  497.086  487.731  463.940  519.785  741.234  1410.69   26.020   9.4889   38.064   15.184 -12.04396 17.90504 
1 1 1   -6  -12   20 o   91.850   7.2618  6976.14  1072.08  6765.36  1283.63  7462.25  1949.36   89.984   8.9203   92.923   13.327 -2.938385 16.03675 
1 1 1   -6  -12   21 o   40.023   7.4640  1364.20  466.297  1351.83  502.414  1441.10  1252.49   39.701   8.0838   42.225   14.807 -2.524025 16.86957 
1 1 1   -6  -12   22 o  115.167   7.3341 10988.01  1361.64 11009.11  1416.09 10729.46  4957.99  115.174   7.6304   99.213   29.006 15.96128 29.99330 
1 1 1   -6  -12   23 o   34.872   10.751  1024.99  667.844  886.114  672.580 10783.46  5637.95   33.023   10.859   98.522   31.364 -65.49902 33.19021 
1 1 1   -6  -11    1 o  256.822   11.006 54274.39  4580.55 55644.14  6563.46 52973.82  6395.55  257.520   15.804  251.253   15.788 6.267227 22.33890 
1 1 1   -6  -11    2 o   37.462   8.2128  1190.86  484.842  1177.27  710.347  1202.72  663.398   37.498   10.984   37.715   10.479 -0.2162514 15.18062 
1 1 1   -6  -11    3 o  153.766   5.2427 19222.13  1306.39 19475.75  1833.55 18960.64  1861.79  154.532   7.3218  152.445   7.5363 2.086700 10.50738 
1 1 1   -6  -11    4 o  276.852   9.4481 62779.38  4238.85 58087.05  7348.29 65119.43  5189.25  262.453   17.376  281.281   11.384 -18.82803 20.77302 
1 1 1   -6  -11    5 o  120.107   6.1656 11774.00  1196.00 11407.09  1401.17 12758.92  2295.70  118.032   7.3622  123.954   11.562 -5.921822 13.70715 
1 1 1   -6  -11    6 o  193.170   7.3248 30441.24  2292.94 30886.28  2792.49 29520.21  4017.27  194.269   8.8702  188.347   13.246 5.922638 15.94179 
1 1 1   -6  -11    7 o  105.067   6.5273  9029.49  1105.86   0.0000   0.0000  9029.49  1105.86  ?   ?   105.067   6.5273 0.000000 6.527254 
1 1 1   -6  -11    8 o  315.204   13.495 82589.20  6893.32 72204.30  9783.85 92825.87  9713.78  288.929   21.041  330.326   18.217 -41.39737 27.83082 
1 1 1   -6  -11    9 f  235.414   14.821 46577.01  5625.46   0.0000   0.0000 46577.01  5625.46  ?   ?   235.414   14.821 0.000000 14.82150 
1 1 1   -6  -11   11 o  121.131   10.976 12232.89  2131.16 12232.89  2131.16   0.0000   0.0000  121.131   10.976  ?   ?  0.000000 10.97607 
1 1 1   -6  -11   12 f  188.297   13.463 29812.56  4081.02 29812.56  4081.02   0.0000   0.0000  188.297   13.463  ?   ?  0.000000 13.46305 
1 1 1   -6  -11   13 o   36.929   15.510  267.586  1570.90   0.0000   0.0000  267.586  1570.90  ?   ?    36.929   15.510 0.000000 15.51039 
1 1 1   -6  -11   14 o  128.384   6.0448 13454.13  1257.62 14327.55  2054.50 12930.74  1590.40  131.383   9.7186  125.304   7.8722 6.079300 12.50692 
1 1 1   -6  -11   15 o  144.818   6.3851 17148.87  1498.45 17750.16  2484.69 16805.18  1878.50  145.826   10.586  142.728   8.1555 3.098038 13.36358 
1 1 1   -6  -11   16 o   63.326   8.4733  3358.99  847.741  3133.70  980.271  4027.28  1688.35   60.652   10.345   67.333   15.753 -6.681404 18.84588 
1 1 1   -6  -11   17 o  188.932   9.3537 29428.93  2863.83 29216.04  3852.25 29691.95  4281.86  186.445   12.828  187.204   14.221 -0.7584839 19.15157 
1 1 1   -6  -11   18 o  212.746   8.2742 37137.39  2852.60 38635.27  3361.65 33284.32  5391.61  216.533   9.5802  196.822   17.073 19.71071 19.57727 
1 1 1   -6  -11   19 o  113.907   5.7506 10618.48  1058.06 11117.49  1313.92  9697.98  1784.55  116.284   7.0053  107.636   10.359 8.648338 12.50518 
1 1 1   -6  -11   20 o   33.552   9.1612  963.601  512.116  951.746  558.919  1025.63  1278.44   33.475   9.7253   39.117   14.765 -5.642273 17.68055 
1 1 1   -6  -11   21 o   42.349   8.1679  1528.86  540.228  1395.81  586.899  2266.98  1382.38   40.242   9.2000   50.786   15.433 -10.54385 17.96672 
1 1 1   -6  -11   22 o  131.528   8.1493 14422.36  1728.41 14702.23  2617.19 14205.88  2301.76  130.360   12.544  128.996   11.120 1.363739 16.76292 
1 1 1   -6  -11   23 o   72.293   6.8623  4336.02  794.299  4407.17  892.061  4063.73  1745.10   72.674   7.6914   66.782   16.274 5.892288 18.00009 
1 1 1   -6  -10    1 o   68.509   8.8647  3893.80  961.091  4193.01  1158.62  3233.72  1720.88   70.843   10.402   61.366   16.809 9.477467 19.76748 
1 1 1   -6  -10    2 o   89.215   7.7168  6532.06  1104.66  7710.85  1374.64  4383.03  1856.05   96.807   8.8607   71.301   16.405 25.50645 18.64472 
1 1 1   -6  -10    3 o  409.609   24.409 143712.00 16128.67   0.0000   0.0000 143712.00 16128.67  ?   ?   409.609   24.409 0.000000 24.40894 
1 1 1   -6  -10    4 o  248.018   15.278 51083.63  6110.61 51083.63  6110.61   0.0000   0.0000  248.018   15.278  ?   ?  0.000000 15.27789 
1 1 1   -6  -10    5 o  134.171   7.6967 14714.61  1666.47 16414.35  2260.15 12689.70  2466.88  141.340   9.9307  123.644   12.483 17.69626 15.95103 
1 1 1   -6  -10    6 o   57.969   7.9454  2789.81  726.748  3527.10  906.950  1467.08  1214.79   65.151   8.8168   43.418   14.603 21.73235 17.05836 
1 1 1   -6  -10    7 o  196.458   6.5176 31411.34  2074.99 31859.08  2930.61 30961.23  2938.37  197.430   9.1599  194.599   9.3177 2.831177 13.06613 
1 1 1   -6  -10    8 o   90.773   4.8462  6712.79  710.297  6775.42  1001.17  6649.30  1007.89   90.952   6.8428   90.080   6.9584 0.8720016 9.759205 
1 1 1   -6  -10    9 o  140.913   6.1261 16162.64  1398.90 17639.43  2366.54 15369.47  1734.35  146.316   10.042  136.993   7.8450 9.323425 12.74274 
1 1 1   -6  -10   10 o   69.994   5.3469  4007.95  601.896  4303.26  961.899  3817.92  771.629   72.061   8.3944   68.050   7.1018 4.010666 10.99555 
1 1 1   -6  -10   11 o   55.814   8.8331  2614.12  772.345   0.0000   0.0000  2614.12  772.345  ?   ?    55.814   8.8331 0.000000 8.833111 
1 1 1   -6  -10   12 o  275.614   16.871 64669.97  7498.84 64669.97  7498.84   0.0000   0.0000  275.614   16.871  ?   ?  0.000000 16.87067 
1 1 1   -6  -10   13 o   36.563   6.7013  1125.56  382.423  1125.56  382.423   0.0000   0.0000   36.563   6.7013  ?   ?  0.000000 6.701272 
1 1 1   -6  -10   14 o   56.604   9.3786  2704.96  830.164  2704.96  830.164   0.0000   0.0000   56.604   9.3786  ?   ?  0.000000 9.378564 
1 1 1   -6  -10   15 o  169.568   6.9183 23520.28  1901.08 26643.56  3230.64 21865.89  2351.27  178.782   11.208  162.743   8.9498 16.03870 14.34252 
1 1 1   -6  -10   16 o  179.003   7.1271 26258.59  2067.41 29631.83  3506.49 24461.14  2559.63  188.109   11.559  171.883   9.2231 16.22708 14.78758 
1 1 1   -6  -10   17 o  173.612   8.9859 24945.69  2519.45 26722.07  3427.92 22858.72  3715.52  178.299   11.933  163.651   14.149 14.64752 18.50934 
1 1 1   -6  -10   18 o  132.232   8.3969 14419.94  1789.99 17509.71  2382.64 10416.61  2712.10  145.188   10.191  109.810   15.687 35.37796 18.70652 
1 1 1   -6  -10   19 o  130.605   5.4697 13899.41  1157.65 15407.29  1526.00 11855.18  1776.79  137.286   6.8592  119.660   9.2343 17.62650 11.50309 
1 1 1   -6  -10   20 o   91.252   7.6434  6891.02  1119.87  7144.63  1354.64  6343.53  1990.34   92.517   9.1555   85.075   14.984 7.442146 17.55980 
1 1 1   -6  -10   21 o  111.582   9.4466 10404.64  1692.10 10404.64  1692.10   0.0000   0.0000  111.582   9.4466  ?   ?  0.000000 9.446594 
1 1 1   -6  -10   22 o  114.978   5.9904 10864.50  1112.30 11460.73  1385.97  9785.53  1864.44  117.703   7.3023  107.376   10.864 10.32661 13.09031 
1 1 1   -6  -10   23 o   79.553   8.9484  5345.08  1133.59  5750.56  1596.69  4932.98  1609.67   81.048   12.563   74.361   13.868 6.687546 18.71262 
1 1 1   -6  -10   24 o   84.473   14.620  6319.35  1928.86  5769.48  2041.25 10904.25  5894.28   79.834   16.329   98.034   32.142 -18.20043 36.05193 
1 1 1   -6   -9    1 o  184.821   8.2870 27814.25  2482.03 23493.52  3348.91 33080.16  3697.10  168.926   12.318  200.803   11.409 -31.87746 16.78982 
1 1 1   -6   -9    2 o  139.383   7.8419 15858.99  1764.08 15468.16  2302.28 16414.73  2745.37  137.257   10.429  141.102   12.124 -3.844391 15.99220 
1 1 1   -6   -9    3 o   80.983   10.344  5438.50  1326.55  5438.50  1326.55   0.0000   0.0000   80.983   10.344  ?   ?  0.000000 10.34446 
1 1 1   -6   -9    4 o  271.223   11.465 60153.73  5039.02 59972.22  7062.04 60342.01  7192.25  269.107   16.270  269.846   16.527 -0.7390442 23.19182 
1 1 1   -6   -9    5 o  248.317   10.853 50383.97  4367.16 57668.72  6150.03 42974.38  6202.51  264.446   14.405  227.374   16.955 37.07161 22.24846 
1 1 1   -6   -9    6 o  159.497   8.0214 20763.00  2066.67 20905.70  2834.41 20601.03  3019.80  159.533   11.031  158.191   11.866 1.341736 16.20189 
1 1 1   -6   -9    7 o  183.622   8.8891 27492.29  2645.09 30534.60  3665.88 24188.22  3820.34  192.706   11.796  170.919   13.914 21.78687 18.24077 
1 1 1   -6   -9    8 o  342.553   14.316 96791.04  7946.89 104559.90 11201.73 88919.10 11275.83  352.783   19.672  324.064   21.595 28.71860 29.21206 
1 1 1   -6   -9    9 o  208.075   9.3228 35380.40  3143.54 35311.66  4382.43 35453.25  4511.67  206.610   13.158  206.904   13.530 -0.2941895 18.87307 
1 1 1   -6   -9   10 f   52.914   6.5139  2313.14  546.755  2146.72  1021.38  2379.99  647.311   50.075   12.598   53.487   7.6891 -3.412281 14.75891 
1 1 1   -6   -9   11 o  109.615   5.5844  9798.52  988.687 10855.44  1637.50  9192.19  1240.27  114.855   8.8665  105.919   7.2698 8.935699 11.46580 
1 1 1   -6   -9   12 o  226.042   14.263 42754.24  5197.86   0.0000   0.0000 42754.24  5197.86  ?   ?   226.042   14.263 0.000000 14.26301 
1 1 1   -6   -9   14 f  134.284   9.7825 14934.29  2114.13 14934.29  2114.13   0.0000   0.0000  134.284   9.7825  ?   ?  0.000000 9.782468 
1 1 1   -6   -9   15 o  134.808   7.0755 14902.07  1540.31 14902.07  1540.31   0.0000   0.0000  134.808   7.0755  ?   ?  0.000000 7.075480 
1 1 1   -6   -9   16 o  203.511   7.6470 33957.05  2521.94 35288.24  4302.89 33260.48  3112.59  204.814   13.032  200.747   9.5679 4.067322 16.16711 
1 1 1   -6   -9   17 o  105.160   5.8572  9058.74  994.188 10421.70  1636.39  8261.30  1251.68  112.000   9.0946   99.987   7.7863 12.01211 11.97235 
1 1 1   -6   -9   18 o   32.728   10.433  875.644  623.722  948.715  695.635  576.034  1408.60   34.147   11.032   37.078   15.038 -2.930943 18.65076 
1 1 1   -6   -9   19 f   76.903   5.2538  4839.38  650.828  5281.35  831.915  4142.14  1044.89   80.161   6.4589   70.315   9.4056 9.846489 11.40979 
1 1 1   -6   -9   20 o  116.248   6.7162 11088.07  1259.83 11585.96  1387.70  8753.84  3004.69  118.717   7.2479   98.717   19.474 20.00017 20.77929 
1 1 1   -6   -9   21 o  125.880   9.8966 13264.77  2002.55 13264.77  2002.55   0.0000   0.0000  125.880   9.8966  ?   ?  0.000000 9.896626 
1 1 1   -6   -9   22 f   47.211   8.2355  1891.47  607.159  1749.47  671.328  2529.54  1423.07   45.086   9.4887   53.368   15.522 -8.282635 18.19268 
1 1 1   -6   -9   23 o   78.661   6.1040  5115.03  771.990  9150.15  2023.39  4427.57  835.166  102.637   12.418   72.870   7.1650 29.76697 14.33658 
1 1 1   -6   -9   24 o   43.286   7.0645  1581.72  478.453  1251.09  643.610  1990.13  715.325   37.975   10.229   48.046   9.5240 -10.07059 13.97654 
1 1 1   -6   -8    1 o  165.150   5.9741 22147.69  1598.85 22508.34  2232.83 21768.16  2290.51  166.323   8.2841  163.304   8.6865 3.019180 12.00338 
1 1 1   -6   -8    2 o  246.717   7.5542 49488.79  3020.26 48999.32  4264.23 49981.50  4278.38  245.068   10.737  247.523   10.666 -2.455215 15.13468 
1 1 1   -6   -8    3 o  172.000   6.0157 24022.51  1676.75 23730.31  2339.36 24331.21  2404.56  170.771   8.4533  172.908   8.5815 -2.137360 12.04578 
1 1 1   -6   -8    4 o   84.367   5.3619  5800.54  729.277  6248.76  1049.03  5381.30  1014.54   87.354   7.4828   80.972   7.8294 6.381546 10.83016 
1 1 1   -6   -8    5 o  149.564   5.1823 18155.01  1256.05 18516.09  1779.87 17796.79  1772.78  150.924   7.2774  147.956   7.3938 2.968246 10.37439 
1 1 1   -6   -8    6 o  129.615   5.1601 13635.26  1083.84 12938.24  1519.76 14356.71  1546.16  125.922   7.4812  132.699   7.2172 -6.776428 10.39502 
1 1 1   -6   -8    7 o  111.350   4.9469 10062.52  892.641 10225.76  1263.68  9899.95  1261.09  111.942   7.0012  110.126   7.1044 1.816422 9.974439 
1 1 1   -6   -8    9 o  472.981   18.993 186386.20 14557.88 183970.09 20543.79 188823.09 20632.40  462.278   27.548  468.610   27.288 -6.332397 38.77538 
1 1 1   -6   -8   10 o  204.324   9.4100 34096.79  3115.77 36436.46  4341.06 31610.85  4474.70  210.138   12.809  195.252   14.240 14.88657 19.15343 
1 1 1   -6   -8   11 o  112.585   4.6464 10293.45  847.710 10822.58  1154.92  9675.39  1248.20  115.175   6.2108  108.758   7.1215 6.416313 9.449283 
1 1 1   -6   -8   12 o  104.818   5.4913  8958.84  929.508 10055.18  1544.89  8336.77  1163.71  110.563   8.6926  100.872   7.1656 9.690544 11.26527 
1 1 1   -6   -8   13 o   79.946   8.6723  5293.17  1105.53   0.0000   0.0000  5293.17  1105.53  ?   ?    79.946   8.6723 0.000000 8.672347 
1 1 1   -6   -8   14 o  199.301   13.006 33202.86  4177.40   0.0000   0.0000 33202.86  4177.40  ?   ?   199.301   13.006 0.000000 13.00553 
1 1 1   -6   -8   15 o  257.041   8.8089 54287.51  3669.26 56162.71  4489.88 50516.88  6366.77  260.619   10.631  243.482   16.229 17.13722 19.40101 
1 1 1   -6   -8   16 o  202.026   13.284 34311.35  4324.64 34311.35  4324.64   0.0000   0.0000  202.026   13.284  ?   ?  0.000000 13.28358 
1 1 1   -6   -8   17 o  106.002   7.4980  9258.15  1279.69  9656.24  1639.77  8638.02  2046.61  107.741   9.4885  100.772   12.823 6.968651 15.95180 
1 1 1   -6   -8   18 o   94.570   7.8617  7403.43  1193.91  7821.48  1446.50  6509.92  2114.70   96.812   9.3358   85.947   15.764 10.86449 18.32110 
1 1 1   -6   -8   20 o  167.117   6.7848 22829.44  1837.44 24884.50  3129.92 21748.75  2269.72  172.822   11.237  162.447   8.6531 10.37469 14.18246 
1 1 1   -6   -8   21 o   76.103   8.5530  4834.61  1036.56  4834.61  1036.56   0.0000   0.0000   76.103   8.5530  ?   ?  0.000000 8.553048 
1 1 1   -6   -8   22 o  111.045   7.2105 10181.34  1290.51 10181.34  1290.51   0.0000   0.0000  111.045   7.2105  ?   ?  0.000000 7.210471 
1 1 1   -6   -8   23 o  147.269   5.3680 17746.71  1281.10 17742.34  1818.45 17751.01  1805.11  146.307   7.6968  146.368   7.6368 -0.6121826E-01 10.84253 
1 1 1   -6   -8   24 o   85.329   5.6670  5998.87  779.166  5660.30  1029.94  6451.93  1191.43   82.259   7.8204   87.631   8.4966 -5.371651 11.54776 
1 1 1   -6   -8   25 o   54.933   8.6901  2564.27  747.854  6672.34  2180.16  2016.42  796.161   85.854   16.266   48.118   10.505 37.73591 19.36295 
1 1 1   -6   -7    1 o  222.587   6.9697 40251.70  2514.04 41415.48  3555.32 39087.84  3555.45  225.496   9.7293  219.034   10.017 6.462357 13.96409 
1 1 1   -6   -7    2 o  204.188   6.4629 33859.02  2138.52 33658.13  3018.59 34061.45  3030.09  203.348   9.1603  204.565   9.1405 -1.216721 12.94057 
1 1 1   -6   -7    3 o  135.770   6.9206 15013.48  1517.61 13065.16  2099.71 17144.60  2196.00  126.197   10.359  144.812   9.4087 -18.61516 13.99372 
1 1 1   -6   -7    4 o  363.573   10.408 107740.20  6132.48 104811.30  8670.26 110672.30  8675.02  357.475   14.967  367.451   14.569 -9.975891 20.88657 
1 1 1   -6   -7    5 o  274.233   7.9795 61150.13  3546.11 59472.94  5009.28 62834.95  5020.66  269.943   11.451  277.518   11.164 -7.574707 15.99246 
1 1 1   -6   -7    6 o  297.586   8.5457 72051.71  4121.14 70568.70  5824.32 73538.66  5832.03  293.873   12.230  300.041   11.995 -6.168427 17.13018 
1 1 1   -6   -7    7 o  284.090   8.2336 65653.99  3790.53 63709.54  5353.14 67609.34  5368.12  279.263   11.829  287.746   11.512 -8.482086 16.50603 
1 1 1   -6   -7    8 o  143.122   5.2433 16625.62  1216.08 16272.16  1698.53 16997.35  1741.89  141.276   7.4454  144.395   7.4696 -3.119522 10.54652 
1 1 1   -6   -7    9 o  284.334   9.5747 65906.98  4411.72 63369.76  7607.29 67192.72  5415.38  276.490   17.062  286.674   11.657 -10.18387 20.66361 
1 1 1   -6   -7   10 o  128.563   7.3475 13489.65  1524.42 14918.02  2074.42 11812.65  2247.71  134.900   9.5509  119.572   11.752 15.32797 15.14345 
1 1 1   -6   -7   11 o  285.055   12.101 66683.66  5589.93 71100.85  7871.55 62189.78  7939.59  292.239   16.691  272.620   18.074 19.61874 24.60171 
1 1 1   -6   -7   12 o  105.398   4.3980  9019.26  751.187  9023.40  1024.28  9014.44  1104.98  105.158   6.0359  105.044   6.5235 0.1141052 8.887547 
1 1 1   -6   -7   13 o  108.400   5.2341  9553.23  919.454  8772.74  1529.27  9995.09  1150.65  103.108   9.2508  110.597   6.4481 -7.488510 11.27635 
1 1 1   -6   -7   14 o  108.918   9.2358  9799.94  1614.81   0.0000   0.0000  9799.94  1614.81  ?   ?   108.918   9.2358 0.000000 9.235843 
1 1 1   -6   -7   15 o  258.019   16.104 56527.07  6699.73   0.0000   0.0000 56527.07  6699.73  ?   ?   258.019   16.104 0.000000 16.10365 
1 1 1   -6   -7   16 o  103.572   7.5289  8828.45  1255.02 10893.74  1597.24  5495.92  2028.93  114.841   8.6460   79.103   16.367 35.73818 18.51064 
1 1 1   -6   -7   17 o   98.751   6.0159  7987.62  958.133  7987.62  958.133   0.0000   0.0000   98.751   6.0159  ?   ?  0.000000 6.015932 
1 1 1   -6   -7   18 o  116.515   6.1573 11126.67  1158.47 11126.67  1158.47   0.0000   0.0000  116.515   6.1573  ?   ?  0.000000 6.157311 
1 1 1   -6   -7   19 o  199.897   9.4282 33072.86  3054.16 28576.13  4368.34 37372.93  4271.74  182.453   14.905  210.443   12.584 -27.99030 19.50631 
1 1 1   -6   -7   20 o  116.309   4.8011 11011.26  904.915 11104.21  1287.84 10920.62  1271.80  116.326   6.8621  115.363   6.8334 0.9625015 9.684164 
1 1 1   -6   -7   21 o  127.215   7.2460 13306.14  1487.62 13043.45  1986.73 13641.39  2244.38  125.175   9.8742  127.643   10.957 -2.467728 14.74944 
1 1 1   -6   -7   22 o   90.696   5.9909  6764.57  875.553  6608.92  1007.44  7245.04  1770.03   89.399   7.0101   91.858   12.192 -2.458763 14.06357 
1 1 1   -6   -7   23 o  168.972   5.8291 23381.97  1596.15 24148.04  2275.91 22640.46  2239.12  170.824   8.2215  165.135   8.3949 5.688934 11.75018 
1 1 1   -6   -7   24 o  210.869   6.4875 36663.65  2216.89 37433.63  3150.42 35908.43  3120.10  211.229   9.2036  206.798   9.3104 4.430466 13.09160 
1 1 1   -6   -7   25 o   44.084   9.4220  1680.85  652.686  1137.43  1929.92  1751.03  693.553   44.255   17.723   44.927   9.8018 -0.6719589 20.25303 
1 1 1   -6   -6    1 o  342.047   14.037 95764.46  7780.56 82626.28 11012.43 108859.50 10994.33  314.819   21.719  362.787   18.765 -47.96829 28.70228 
1 1 1   -6   -6    2 o  162.476   7.7929 21456.70  2051.84 19783.90  2926.56 23073.95  2877.55  155.278   11.717  167.933   10.629 -12.65526 15.81915 
1 1 1   -6   -6    3 o  234.790   14.458 45312.20  5474.17 45312.20  5474.17   0.0000   0.0000  234.790   14.458  ?   ?  0.000000 14.45766 
1 1 1   -6   -6    4 o  201.122   8.9181 32909.79  2906.62 32732.48  4133.53 33083.21  4088.01  199.742   12.838  200.854   12.624 -1.112671 18.00496 
1 1 1   -6   -6    5 o  301.915   12.461 74453.90  6096.65 72745.91  8641.75 76146.34  8602.33  296.606   18.065  303.650   17.557 -7.044189 25.19100 
1 1 1   -6   -6    6 o   53.219   6.3109  2331.89  533.663  2044.93  866.869  2507.01  677.201   49.110   11.148   54.991   7.8196 -5.880688 13.61665 
1 1 1   -6   -6    7 f  230.922   6.8666 43318.81  2569.57 41800.57  3623.95 44853.89  3643.99  226.529   9.8719  234.692   9.5812 -8.163727 13.75702 
1 1 1   -6   -6    8 o  281.271   9.6096 64439.65  4380.13 68713.84  7568.44 62287.12  5371.00  288.613   16.248  276.129   12.003 12.48404 20.20085 
1 1 1   -6   -6    9 o  303.145   8.8684 74816.02  4356.63 78292.20  6139.21 71289.59  6183.44  309.443   12.243  295.127   12.929 14.31592 17.80569 
1 1 1   -6   -6   10 o  567.090   15.772 264866.81 14494.58 266136.31 20481.60 263593.09 20515.29  563.806   22.417  560.984   22.567 2.821411 31.80859 
1 1 1   -6   -6   11 f  298.445   12.465 73013.11  6028.71 75037.19  8492.46 70956.87  8559.69  300.390   17.522  291.792   18.193 8.598175 25.25845 
1 1 1   -6   -6   12 o  282.972   11.871 65712.08  5443.72 65162.17  7644.61 66277.79  7753.72  279.480   16.959  281.823   17.058 -2.342621 24.05394 
1 1 1   -6   -6   13 o  118.927   4.9407 11490.82  952.188 13366.53  1311.18  9397.81  1385.05  128.158   6.3134  107.019   8.0452 21.13847 10.22661 
1 1 1   -6   -6   14 o  166.509   11.401 22952.93  3057.78   0.0000   0.0000 22952.93  3057.78  ?   ?   166.509   11.401 0.000000 11.40077 
1 1 1   -6   -6   17 o  147.835   7.6314 17955.67  1822.01   0.0000   0.0000 17955.67  1822.01  ?   ?   147.835   7.6314 0.000000 7.631372 
1 1 1   -6   -6   18 o  121.400   7.0100 12110.64  1373.22 12110.64  1373.22   0.0000   0.0000  121.400   7.0100  ?   ?  0.000000 7.009973 
1 1 1   -6   -6   19 o   43.986   11.763  1678.53  854.716  1678.53  854.716   0.0000   0.0000   43.986   11.763  ?   ?  0.000000 11.76269 
1 1 1   -6   -6   20 o  154.531   6.0756 19502.77  1521.46 18875.69  2584.74 19835.25  1882.06  150.446   10.671  155.530   7.4673 -5.084045 13.02424 
1 1 1   -6   -6   21 o  103.709   6.8415  8835.98  1143.34  7059.82  1409.08 12259.15  1956.18   92.005   9.5918  121.360   10.037 -29.35515 13.88304 
1 1 1   -6   -6   22 o   45.170   9.3856  1754.27  664.579  1754.27  664.579   0.0000   0.0000   45.170   9.3856  ?   ?  0.000000 9.385568 
1 1 1   -6   -6   23 o   45.608   5.5693  1725.79  403.069  2045.92  630.443  1504.46  524.200   49.128   8.2085   42.023   7.9897 7.105076 11.45488 
1 1 1   -6   -6   24 o  201.074   6.3043 33303.95  2054.23 34216.21  2911.54 32399.69  2898.73  202.185   8.8862  196.593   9.0988 5.592209 12.71821 
1 1 1   -6   -6   25 o   88.951   7.7320  6595.86  1103.47  5389.48  2124.53  7041.53  1291.31   76.123   17.578   91.556   8.8122 -15.43336 19.66284 
1 1 1   -6   -5    1 o  314.959   9.0279 80731.01  4607.83 82326.13  6519.82 79139.17  6513.10  317.381   12.676  311.126   12.918 6.255188 18.09884 
1 1 1   -6   -5    2 o  434.793   12.210 154408.30  8602.74 157591.30 12169.36 151228.70 12162.86  437.551   17.163  428.488   17.516 9.063263 24.52289 
1 1 1   -6   -5    3 o  408.931   13.354 136781.20  8849.49 140423.91 10836.75 129489.30 15332.34  413.434   16.175  393.019   24.191 20.41525 29.10026 
1 1 1   -6   -5    4 o  320.116   10.395 83495.25  5392.33 81231.96  6597.83 88048.27  9357.97  315.272   12.914  326.535   17.751 -11.26312 21.95179 
1 1 1   -6   -5    5 f  386.660   15.635 122658.00  9796.73 116647.20 13868.26 128645.20 13841.12  373.733   23.010  393.130   21.812 -19.39752 31.70508 
1 1 1   -6   -5    6 o  280.210   11.742 64068.73  5331.99 57676.87  7551.74 70422.90  7529.45  264.114   17.747  292.496   15.945 -28.38226 23.85812 
1 1 1   -6   -5    7 o  130.159   9.5994 13866.86  2010.47   0.0000   0.0000 13866.86  2010.47  ?   ?   130.159   9.5994 0.000000 9.599434 
1 1 1   -6   -5    8 o  139.758   5.0615 15848.26  1146.34 17538.15  1609.16 14106.98  1633.44  146.940   6.7577  131.514   7.6979 15.42665 10.24330 
1 1 1   -6   -5    9 o  145.895   4.8473 17269.99  1146.04 16509.52  1594.46 18082.78  1648.38  142.549   6.9023  149.191   6.8180 -6.642395 9.701902 
1 1 1   -6   -5   10 o  476.822   12.685 186048.41  9801.90 175353.80 13838.98 196814.41 13885.09  460.348   18.551  488.238   17.549 -27.88992 25.53646 
1 1 1   -6   -5   11 o   65.527   4.7307  3502.54  498.969  3029.30  550.309  5689.71  1183.06   60.818   5.6481   83.101   8.9249 -22.28292 10.56193 
1 1 1   -6   -5   12 o  485.589   28.803 204420.59 22564.32 204420.59 22564.32   0.0000   0.0000  485.589   28.803  ?   ?  0.000000 28.80326 
1 1 1   -6   -5   13 o  279.318   11.589 64067.59  5245.84 61061.85  7416.86 67076.38  7420.62  270.127   17.030  283.578   16.215 -13.45053 23.51518 
1 1 1   -6   -5   14 o  107.586   5.1958  9409.61  905.870  9444.76  1601.08  9393.06  1098.62  107.003   9.3266  107.219   6.3513 -0.2159195 11.28382 
1 1 1   -6   -5   15 o  144.794   6.9576 17110.61  1632.55 15354.00  2262.68 19018.05  2357.82  136.199   10.329  151.859   9.6309 -15.65947 14.12207 
1 1 1   -6   -5   16 o   47.189   4.5663  1827.74  344.825  1893.54  443.589  1727.27  548.156   47.848   5.8422   45.314   7.7428 2.533306 9.699587 
1 1 1   -6   -5   17 o  139.174   7.0986 15887.99  1595.67   0.0000   0.0000 15887.99  1595.67  ?   ?   139.174   7.0986 0.000000 7.098650 
1 1 1   -6   -5   18 o  162.473   7.3146 21634.72  1925.88   0.0000   0.0000 21634.72  1925.88  ?   ?   162.473   7.3146 0.000000 7.314611 
1 1 1   -6   -5   19 o  201.536   13.523 34557.38  4390.87 34557.38  4390.87   0.0000   0.0000  201.536   13.523  ?   ?  0.000000 13.52277 
1 1 1   -6   -5   20 o  108.896   6.4469  9735.47  1132.61  9735.47  1132.61   0.0000   0.0000  108.896   6.4469  ?   ?  0.000000 6.446868 
1 1 1   -6   -5   21 f   31.512   9.7840  817.901  552.004  1112.49  612.896 -447.5437  1270.29   36.148   10.082   29.364   13.108 6.784283 16.53662 
1 1 1   -6   -5   22 o  122.477   7.1387 12365.23  1410.73 11252.81  1822.59 14027.72  2228.09  115.943   9.7920  129.133   10.745 -13.19031 14.53734 
1 1 1   -6   -5   23 o  109.650   5.0536  9818.47  897.984  9648.76  1266.27  9990.17  1273.65  108.015   7.2765  109.944   7.1882 -1.928612 10.22826 
1 1 1   -6   -5   24 o   34.966   7.2190  1047.19  395.505  1070.90  557.545  1023.17  561.128   35.119   9.5463   34.384   9.6671 0.7347984 13.58618 
1 1 1   -6   -5   25 o  124.751   9.9413 13160.10  1993.06   0.0000   0.0000 13160.10  1993.06  ?   ?   124.751   9.9413 0.000000 9.941289 
1 1 1   -6   -4    1 o  308.176   12.537 77721.80  6260.92 75110.37  8841.07 80348.90  8867.56  300.787   18.224  311.364   17.647 -10.57697 25.36784 
1 1 1   -6   -4    2 o  238.653   10.088 46446.87  3901.43 45321.39  5503.40 47583.93  5531.62  234.500   14.554  240.382   14.264 -5.882080 20.37845 
1 1 1   -6   -4    3 o  307.143   12.610 77185.37  6276.59 78606.45  8864.48 75756.59  8888.45  307.985   17.837  302.180   18.237 5.805359 25.50973 
1 1 1   -6   -4    4 o  354.128   14.275 102814.80  8191.95 104334.10 11601.61 101304.10 11568.78  354.085   20.304  348.772   20.560 5.312500 28.89519 
1 1 1   -6   -4    5 o  176.309   6.6615 25247.86  1903.27 26309.65  2330.49 23121.35  3298.08  179.882   7.9947  167.810   12.212 12.07262 14.59594 
1 1 1   -6   -4    6 o  330.074   19.328 90272.97 10293.26   0.0000   0.0000 90272.97 10293.26  ?   ?   330.074   19.328 0.000000 19.32789 
1 1 1   -6   -4    7 o  266.608   11.058 57953.81  4777.54 57581.32  6744.13 58329.04  6768.87  264.438   15.810  266.168   15.763 -1.730011 22.32583 
1 1 1   -6   -4    8 o  260.895   10.951 55499.44  4630.00 57442.36  6535.25 53541.51  6560.45  264.202   15.330  254.876   15.964 9.325806 22.13277 
1 1 1   -6   -4    9 o  338.384   9.8459 93274.95  5399.11 101711.00  7625.00 84792.29  7646.03  352.570   13.346  321.587   14.672 30.98276 19.83341 
1 1 1   -6   -4   10 o  294.847   9.2494 70794.48  4419.41 67069.71  5406.94 78291.42  7670.86  286.567   11.643  308.718   15.333 -22.15140 19.25258 
1 1 1   -6   -4   11 o   91.092   6.0644  6769.08  890.084  9422.42  1243.93  3985.23  1274.16  107.418   7.1874   68.870   11.844 38.54856 13.85390 
1 1 1   -6   -4   12 o  234.556   9.9075 44904.84  3765.88 46590.45  5355.71 43256.41  5296.31  237.674   13.967  228.869   14.353 8.804382 20.02666 
1 1 1   -6   -4   13 o  223.725   9.7623 40914.68  3539.35 39335.20  5030.68 42462.80  4980.49  217.822   14.332  226.592   13.627 -8.770248 19.77604 
1 1 1   -6   -4   14 o   50.852   3.9976  2112.04  326.775  2134.30  469.126  2091.05  455.436   50.900   5.7905   50.392   5.6760 0.5085220 8.108439 
1 1 1   -6   -4   15 o  164.342   7.8664 22077.21  2094.98 23339.01  2934.91 20766.40  2991.38  167.983   10.839  158.127   11.758 9.855453 15.99172 
1 1 1   -6   -4   16 o   78.551   7.8431  5101.48  985.035  5101.48  985.035   0.0000   0.0000   78.551   7.8431  ?   ?  0.000000 7.843118 
1 1 1   -6   -4   17 o  216.918   7.6765 38565.91  2698.46 37824.13  4644.72 38943.85  3315.38  211.863   13.600  217.354   9.4126 -5.491501 16.53984 
1 1 1   -6   -4   18 o  100.043   4.7123  8147.75  763.964  9824.38  1409.94  7450.92  908.962  109.086   8.0323   95.362   5.9110 13.72355 9.972870 
1 1 1   -6   -4   19 o  259.405   16.355 58353.22  6840.00   0.0000   0.0000 58353.22  6840.00  ?   ?   259.405   16.355 0.000000 16.35502 
1 1 1   -6   -4   20 o   87.451   6.1556  6285.80  866.787  6338.41  1160.96  6219.55  1302.93   87.317   8.3047   86.156   9.4895 1.160645 12.61024 
1 1 1   -6   -4   21 o  131.413   9.9532 14360.16  2103.89 14360.16  2103.89   0.0000   0.0000  131.413   9.9532  ?   ?  0.000000 9.953225 
1 1 1   -6   -4   22 o   47.755   7.8894  1925.80  589.232  1925.80  589.232   0.0000   0.0000   47.755   7.8894  ?   ?  0.000000 7.889446 
1 1 1   -6   -4   23 o   28.542   7.4241  696.354  346.636  732.109  496.873  662.452  483.823   29.723   9.2914   28.537   9.1987 1.186384 13.07461 
1 1 1   -6   -4   24 o  108.317   7.3703  9755.86  1286.02 10229.88  2178.01  9502.15  1593.44  108.345   12.643  106.068   9.3666 2.277176 15.73442 
1 1 1   -6   -4   25 o   89.577   7.5926  6699.02  1091.79  6424.40  1999.17  6815.74  1303.31   84.177   15.216   89.801   9.0808 -5.623894 17.71926 
1 1 1   -6   -3    1 o  282.722   11.728 65465.57  5373.36 66841.18  7590.99 64084.08  7607.19  283.715   16.583  277.615   16.991 6.099731 23.74194 
1 1 1   -6   -3    2 o  148.582   7.0852 17957.61  1705.98 16782.41  2396.75 19164.46  2428.81  142.946   10.418  152.906   9.8544 -9.960419 14.34051 
1 1 1   -6   -3    3 o  199.697   8.7676 32496.28  2837.32 39078.98  4013.58 25920.21  4011.56  218.280   11.386  177.024   14.101 41.25679 18.12378 
1 1 1   -6   -3    4 o  183.991   8.3374 27559.33  2485.89 30942.45  3511.28 24159.62  3519.88  194.276   11.200  171.268   12.774 23.00751 16.98908 
1 1 1   -6   -3    5 o  180.858   5.6811 26555.88  1665.05 32622.93  2354.35 20484.93  2355.11  200.331   7.2522  158.325   9.2191 42.00584 11.72969 
1 1 1   -6   -3    6 o  267.085   11.493 58222.65  4974.39 65935.52  7016.96 50430.64  7052.88  283.019   15.357  246.726   17.759 36.29237 23.47778 
1 1 1   -6   -3    7 o  211.689   13.084 36769.35  4466.27 36769.35  4466.27   0.0000   0.0000  211.689   13.084  ?   ?  0.000000 13.08353 
1 1 1   -6   -3    8 o  230.297   9.8663 43191.34  3682.12 44868.78  5196.73 41500.19  5217.94  233.774   13.779  224.657   14.408 9.116364 19.93622 
1 1 1   -6   -3    9 o  102.576   5.7666  8567.72  954.672  7305.82  1325.61  9927.43  1376.02   94.358   8.7696  110.240   7.7518 -15.88257 11.70453 
1 1 1   -6   -3   10 f  519.018   14.440 220896.09 12144.96 227510.00 17177.62 214285.41 17173.52  523.734   20.239  507.917   20.865 15.81750 29.06824 
1 1 1   -6   -3   11 o  303.820   11.265 75392.91  5546.28 92860.28  7887.50 58308.89  7800.47  336.314   14.472  264.883   18.284 71.43097 23.31871 
1 1 1   -6   -3   12 o  203.889   9.0682 33882.54  2996.21 32472.81  4261.21 35261.04  4213.75  198.498   13.324  207.056   12.618 -8.557434 18.35107 
1 1 1   -6   -3   13 o   75.805   5.4661  4692.41  666.972  5514.42  997.695  4028.21  896.830   81.942   7.5999   69.851   8.0715 12.09106 11.08636 
1 1 1   -6   -3   14 o  234.808   7.0588 44922.56  2685.96 45113.38  3799.73 44731.98  3797.32  234.654   9.9924  233.651   10.029 1.003433 14.15720 
1 1 1   -6   -3   15 o  109.266   5.9354  9749.47  1047.03  7999.48  1428.87 11778.75  1538.68   98.399   9.0627  119.783   7.9723 -21.38424 12.07020 
1 1 1   -6   -3   16 o  163.516   7.9013 21896.72  2093.69 23590.69  2932.74 20136.04  2989.94  168.629   10.789  155.315   11.972 13.31400 16.11568 
1 1 1   -6   -3   17 o  111.602   5.0138 10142.21  906.760  9856.03  1539.60 10294.19  1122.00  109.122   8.7807  112.121   6.1992 -2.998734 10.74857 
1 1 1   -6   -3   18 o  148.396   5.2637 17948.28  1265.81 17189.71  1792.80 18702.33  1787.46  144.552   7.6809  151.072   7.3012 -6.520126 10.59739 
1 1 1   -6   -3   19 o  180.629   8.5063 26917.98  2489.92 26465.62  3582.01 27340.91  3463.54  176.845   12.581  180.139   11.932 -3.294144 17.33962 
1 1 1   -6   -3   20 o  100.716   6.1379  8330.18  997.001   0.0000   0.0000  8330.18  997.001  ?   ?   100.716   6.1379 0.000000 6.137866 
1 1 1   -6   -3   21 o  124.434   7.2474 12729.99  1455.10 12003.37  1882.67 13808.05  2293.19  120.112   9.7566  128.391   11.132 -8.279083 14.80237 
1 1 1   -6   -3   22 o   43.073   12.671  1599.79  943.539  1599.79  943.539   0.0000   0.0000   43.073   12.671  ?   ?  0.000000 12.67121 
1 1 1   -6   -3   23 o  113.465   5.4287 10532.68  998.197 11582.37  1277.45  8886.80  1599.60  118.514   6.6787  102.727   9.7246 15.78706 11.79714 
1 1 1   -6   -3   24 o   89.135   6.9797  6602.65  1000.13  7427.63  1757.59  6207.61  1216.24   92.434   12.018   85.749   8.8813 6.684677 14.94347 
1 1 1   -6   -3   25 o   78.791   6.1182  5139.71  775.065  4925.04  1705.00  5195.62  870.171   73.552   14.817   79.006   6.8648 -5.453171 16.32977 
1 1 1   -6   -2    1 o  263.091   7.7087 56394.89  3286.55 56004.86  4647.16 56785.17  4648.61  261.441   10.969  263.276   10.896 -1.834442 15.46062 
1 1 1   -6   -2    2 o  204.855   6.3557 34128.90  2109.92 34192.55  2983.75 34065.23  2984.00  204.667   8.9962  204.283   9.0139 0.3843689 12.73504 
1 1 1   -6   -2    3 o  142.758   4.6004 16543.29  1064.27 16864.20  1507.53 16224.43  1502.70  144.009   6.4598  141.242   6.5652 2.766357 9.210385 
1 1 1   -6   -2    4 o  173.267   7.9817 24446.81  2241.12 25633.47  3160.50 23246.65  3178.43  176.675   11.095  168.078   11.743 8.597336 16.15560 
1 1 1   -6   -2    5 o   82.931   5.6363  5610.41  752.978  7245.37  1059.61  3942.54  1070.21   94.147   6.9952   68.838   9.8768 25.30909 12.10300 
1 1 1   -6   -2    6 o  277.835   7.7058 62769.23  3469.46 56125.29  4891.45 69495.89  4921.80  262.146   11.514  291.917   10.404 -29.77054 15.51861 
1 1 1   -6   -2    7 o  186.201   6.6149 28159.00  1995.99 29207.60  2448.34 26080.99  3446.60  189.535   7.9713  178.324   11.997 11.21126 14.40348 
1 1 1   -6   -2    8 o   25.526   5.9078  550.198  239.547  722.092  315.347  315.687  368.332   29.235   6.7868   21.919   7.9886 7.315407 10.48228 
1 1 1   -6   -2    9 o  207.293   7.7421 34929.93  2600.76 23415.27  3641.97 46912.13  3715.17  168.656   13.437  240.029   9.5512 -71.37280 16.48558 
1 1 1   -6   -2   10 o  196.060   7.0783 31235.76  2248.93 31832.04  2759.84 30057.28  3879.90  197.786   8.6106  191.331   12.584 6.455078 15.24768 
1 1 1   -6   -2   11 o  195.834   5.6022 31135.56  1777.88 31880.90  2519.08 30395.85  2509.55  197.977   7.8518  193.296   8.0115 4.681290 11.21767 
1 1 1   -6   -2   12 f  128.923   6.0462 13502.59  1263.20 17595.15  1849.03  9920.83  1729.80  146.839   7.7984  109.847   9.8210 36.99211 12.54057 
1 1 1   -6   -2   13 o   67.807   5.2217  3756.25  569.362  5312.15  898.672  2712.93  735.901   80.504   6.9569   57.128   8.1828 23.37588 10.74041 
1 1 1   -6   -2   14 o  104.538   4.2680  8872.63  723.022  9123.09  1028.38  8627.79  1016.74  105.727   6.0271  102.794   6.1315 2.932854 8.597749 
1 1 1   -6   -2   15 o  170.344   7.5265 23696.52  2077.66 20004.05  2894.00 27623.83  2984.61  155.276   11.584  183.081   10.099 -27.80486 15.36831 
1 1 1   -6   -2   16 o  158.936   7.7263 20679.12  1989.98 22031.24  2787.69 19274.18  2841.60  162.988   10.612  152.053   11.620 10.93567 15.73686 
1 1 1   -6   -2   17 o  210.506   6.6875 36229.25  2281.31 35771.58  3228.85 36685.45  3223.68  208.198   9.5701  210.896   9.4325 -2.697311 13.43722 
1 1 1   -6   -2   18 o   62.120   5.5357  3171.99  551.422  4321.72  903.408  2489.29  696.144   72.142   7.8545   54.465   8.1367 17.67636 11.30921 
1 1 1   -6   -2   19 o  266.201   16.795 61767.02  7207.97   0.0000   0.0000 61767.02  7207.97  ?   ?   266.201   16.795 0.000000 16.79496 
1 1 1   -6   -2   20 o  143.003   10.981 17198.27  2525.42 17198.27  2525.42   0.0000   0.0000  143.003   10.981  ?   ?  0.000000 10.98149 
1 1 1   -6   -2   21 o  126.840   10.791 13461.30  2196.97   0.0000   0.0000 13461.30  2196.97  ?   ?   126.840   10.791 0.000000 10.79095 
1 1 1   -6   -2   22 o   29.524   6.5803  742.403  306.781  792.440  566.684  721.659  364.873   31.115   9.9474   29.083   7.6421 2.032141 12.54407 
1 1 1   -6   -2   23 o   50.091   8.1096  2127.38  635.782  2127.38  635.782   0.0000   0.0000   50.091   8.1096  ?   ?  0.000000 8.109558 
1 1 1   -6   -2   24 o  140.387   12.317 17104.54  2773.81 17104.54  2773.81   0.0000   0.0000  140.387   12.317  ?   ?  0.000000 12.31698 
1 1 1   -6   -2   25 o  103.485   5.0017  8771.80  838.785  9114.58  1207.50  8452.16  1166.03  104.670   7.1619  100.769   7.1876 3.901482 10.14663 
1 1 1   -6   -1    1 o  107.546   4.8060  9394.00  837.600  9962.46  1029.93  8283.68  1439.41  110.545   5.7693  100.309   8.9490 10.23647 10.64750 
1 1 1   -6   -1    2 o  295.548   8.5596 71300.86  4099.54 72106.78  5798.83 70495.61  5796.41  296.131   12.084  292.756   12.218 3.374786 17.18409 
1 1 1   -6   -1    3 o  236.400   7.0015 45493.54  2682.23 44255.24  3786.86 46740.23  3799.65  232.586   10.047  239.081   9.8071 -6.494736 14.04008 
1 1 1   -6   -1    4 o  145.227   5.0147 17125.88  1180.17 17481.44  1662.16 16764.40  1675.95  146.577   6.9976  143.339   7.2385 3.238724 10.06788 
1 1 1   -6   -1    5 o  412.872   24.126 144512.59 16072.01 144512.59 16072.01   0.0000   0.0000  412.872   24.126  ?   ?  0.000000 24.12643 
1 1 1   -6   -1    6 o  161.333   7.5345 21165.89  1969.86 20432.76  2793.14 21891.37  2778.52  157.822   10.990  163.461   10.545 -5.639175 15.23092 
1 1 1   -6   -1    7 o  174.950   5.2584 24838.51  1490.80 24749.35  2108.43 24927.65  2108.21  174.500   7.4560  175.130   7.4284 -0.6294556 10.52491 
1 1 1   -6   -1    8 o  134.094   9.6908 14717.07  2091.66   0.0000   0.0000 14717.07  2091.66  ?   ?   134.094   9.6908 0.000000 9.690828 
1 1 1   -6   -1    9 o  271.929   10.896 60301.38  4801.41 53706.55  6770.21 66974.76  6810.41  255.076   16.467  285.448   14.773 -30.37175 22.12237 
1 1 1   -6   -1   10 o  264.387   7.8218 56838.48  3351.20 58860.48  4741.98 54821.02  4736.66  268.603   10.894  259.159   11.278 9.444153 15.68076 
1 1 1   -6   -1   11 f  449.571   12.527 165391.50  9126.33 163978.91 12907.54 166803.70 12905.61  445.380   17.884  449.278   17.726 -3.898041 25.17999 
1 1 1   -6   -1   12 o   92.804   5.9823  7025.24  894.887  6276.19  1294.72  7710.41  1238.29   87.254   9.2999   97.009   7.9466 -9.754822 12.23260 
1 1 1   -6   -1   13 o   76.680   5.4871  4801.10  677.325  5375.56  1005.01  4323.03  916.821   80.870   7.7642   72.415   7.9431 8.455284 11.10742 
1 1 1   -6   -1   14 o   58.883   3.7845  2825.51  359.215  2842.20  511.458  2809.26  504.625   58.881   5.4210   58.541   5.3794 0.3397751 7.637135 
1 1 1   -6   -1   15 o   23.743   6.7304  471.377  270.830  165.505  337.933  1020.59  452.826   18.974   7.4748   34.639   8.1950 -15.66497 11.09188 
1 1 1   -6   -1   16 o  230.730   7.1634 43529.63  2678.44 44216.21  3790.38 42844.86  3785.39  231.508   10.103  227.829   10.253 3.679016 14.39435 
1 1 1   -6   -1   17 o   46.319   5.5993  1774.62  411.756  1098.30  506.878  3086.85  706.044   35.830   8.7949   60.968   7.2908 -25.13756 11.42395 
1 1 1   -6   -1   19 o  197.675   13.421 33312.26  4273.77 33312.26  4273.77   0.0000   0.0000  197.675   13.421  ?   ?  0.000000 13.42097 
1 1 1   -6   -1   20 o   73.974   4.1487  4468.61  495.324  4742.32  717.925  4219.95  684.274   75.923   5.8810   71.580   5.9530 4.342766 8.368079 
1 1 1   -6   -1   21 o  121.744   7.0853 12186.74  1391.80 12982.70  1897.99 11260.83  2047.07  124.981   9.4408  115.805   11.042 9.175392 14.52756 
1 1 1   -6   -1   22 o  126.027   6.2174 13016.96  1269.78 12054.08  2401.11 13390.79  1496.10  118.591   12.691  127.359   7.2791 -8.767921 14.63038 
1 1 1   -6   -1   23 o  114.493   7.3057 10859.17  1348.42   0.0000   0.0000 10859.17  1348.42  ?   ?   114.493   7.3057 0.000000 7.305674 
1 1 1   -6    0    1 o   73.977   7.7050  4509.86  910.129  4509.86  910.129   0.0000   0.0000   73.977   7.7050  ?   ?  0.000000 7.704957 
1 1 1   -6    0    2 o  252.233   7.4094 51846.75  3028.60 52778.50  4278.50 50911.00  4287.68  253.784   10.403  249.196   10.618 4.588516 14.86477 
1 1 1   -6    0    3 o  186.448   5.5950 28254.71  1690.48 25670.94  2381.54 30878.63  2399.97  177.390   8.2846  194.656   7.6082 -17.26619 11.24809 
1 1 1   -6    0    4 o  206.146   7.0588 34584.39  2358.09 32494.11  2884.36 38797.30  4094.86  199.559   8.9191  217.216   11.676 -17.65694 14.69269 
1 1 1   -6    0    5 o  126.425   6.5192 13026.69  1331.07 10156.14  1883.74 15889.21  1881.10  110.992   10.602  139.419   8.3646 -28.42757 13.50447 
1 1 1   -6    0    6 o  296.432   12.190 71880.16  5855.99 70481.74  8290.07 73272.90  8273.20  291.532   17.630  297.416   17.239 -5.884399 24.65821 
1 1 1   -6    0    7 o  128.816   4.6648 13461.68  973.772 13349.53  1376.63 13573.99  1377.61  128.025   6.6584  129.105   6.6067 -1.079865 9.379905 
1 1 1   -6    0    8 o  149.475   6.4203 18143.44  1555.17 12879.30  2172.44 23676.73  2227.28  125.227   10.811  170.645   8.0543 -45.41799 13.48155 
1 1 1   -6    0    9 f  448.128   17.644 165515.20 12813.44 157762.09 18105.49 173294.70 18136.42  432.590   25.947  454.247   24.731 -21.65723 35.84514 
1 1 1   -6    0   10 o   82.399   4.0020  5506.59  534.380  5097.96  753.238  5920.66  758.243   79.017   5.9255   85.227   5.5197 -6.209686 8.098079 
1 1 1   -6    0   11 o  360.412   10.249 105968.40  5985.80 104749.20  8464.90 107187.70  8465.49  357.080   14.629  361.269   14.460 -4.189148 20.56898 
1 1 1   -6    0   12 o  286.792   17.030 68305.98  7879.42   0.0000   0.0000 68305.98  7879.42  ?   ?   286.792   17.030 0.000000 17.03036 
1 1 1   -6    0   13 o  244.926   10.661 49118.19  4231.61 41821.04  6000.34 56338.27  5968.57  223.755   16.668  260.908   14.170 -37.15283 21.87661 
1 1 1   -6    0   14 o  199.543   6.3245 32416.09  2045.11 32845.69  2897.17 31989.41  2887.30  200.391   8.9215  197.743   9.0102 2.647858 12.67979 
1 1 1   -6    0   15 o  276.845   11.587 63353.14  5198.48 62239.02  7327.19 64482.34  7376.57  271.038   16.764  276.036   16.567 -4.998291 23.56938 
1 1 1   -6    0   16 o  258.448   11.238 55399.73  4706.60 51171.68  6684.62 59556.48  6628.02  244.303   16.990  264.828   15.512 -20.52541 23.00625 
1 1 1   -6    0   17 o  269.530   9.5103 60006.24  4153.93 56750.42  5091.22 66489.47  7184.35  260.614   12.055  278.535   15.984 -17.92136 20.01990 
1 1 1   -6    0   18 o  240.389   15.178 49520.36  5882.30   0.0000   0.0000 49520.36  5882.30  ?   ?   240.389   15.178 0.000000 15.17788 
1 1 1   -6    0   19 o  143.534   5.9590 16859.50  1386.07 18079.83  2375.28 16229.38  1706.81  147.003   10.031  140.219   7.5391 6.783600 12.54805 
1 1 1   -6    0   20 o   56.084   6.8040  2617.00  605.722  2837.08  774.871  2271.23  971.260   58.031   8.4909   50.990   11.961 7.041260 14.66825 
1 1 1   -6    0   21 o   48.765   8.8803  2020.55  675.904  2139.66  819.136  1766.45  1196.45   49.861   10.471   45.689   14.438 4.172127 17.83517 
1 1 1   -6    0   22 f  103.156   4.9036  8689.63  819.728  8614.40  1173.93  8761.23  1145.15  102.028   7.1452  102.969   6.9027 -0.9406738 9.934884 
1 1 1   -6    0   23 o   51.443   8.1861  2245.98  659.560  2137.84  1288.49  2284.38  767.776   49.027   14.899   51.507   9.5501 -2.479366 17.69744 
1 1 1   -6    0   24 o  167.734   11.984 24533.62  3235.90   0.0000   0.0000 24533.62  3235.90  ?   ?   167.734   11.984 0.000000 11.98361 
1 1 1   -6    0   25 o   18.708   8.3642 -196.8743  519.455 -100.7695  587.289 -542.2892  1113.40   20.830   9.1212   26.261   11.945 -5.431707 15.02947 
1 1 1   -6    1    1 f   82.578   7.5831  5605.13  1003.44  5605.13  1003.44   0.0000   0.0000   82.578   7.5831  ?   ?  0.000000 7.583135 
1 1 1   -6    1    2 o   49.450   6.8464  2028.29  533.912  2028.29  533.912   0.0000   0.0000   49.450   6.8464  ?   ?  0.000000 6.846387 
1 1 1   -6    1    3 o  245.812   7.2850 49210.47  2901.96 49139.87  4104.07 49281.06  4103.90  245.002   10.337  245.357   10.321 -0.3554688 14.60767 
1 1 1   -6    1    4 o  260.914   8.8245 55526.54  3731.16 54258.05  4570.64 58060.46  6459.97  257.456   10.955  264.706   15.122 -7.249603 18.67346 
1 1 1   -6    1    5 o  262.356   10.957 56261.19  4658.62 55216.36  6595.86 57301.23  6580.72  258.228   15.839  263.194   15.498 -4.965485 22.15926 
1 1 1   -6    1    6 o  193.221   7.8742 30367.91  2465.55 37420.84  3508.32 23485.25  3465.71  214.221   10.106  168.926   12.754 45.29471 16.27273 
1 1 1   -6    1    7 o  219.021   6.6592 38964.64  2363.56 38434.08  3342.25 39495.42  3342.91  217.248   9.4935  220.242   9.3663 -2.993851 13.33621 
1 1 1   -6    1    8 o  329.274   12.945 88648.41  6907.36 79338.68  9751.44 98023.51  9785.61  309.143   19.566  344.513   17.586 -35.36975 26.30786 
1 1 1   -6    1    9 o  358.268   14.121 105182.10  8198.20 96585.52 11577.29 113828.50 11610.79  340.372   21.093  370.386   19.412 -30.01431 28.66597 
1 1 1   -6    1   10 o   48.859   3.9443  1948.70  309.639  1911.21  443.330  1984.41  432.657   48.173   5.7953   49.133   5.5300 -0.9608650 8.010373 
1 1 1   -6    1   11 o  366.985   10.418 109930.30  6195.58 104906.40  8761.62 114954.70  8762.12  357.049   15.143  374.012   14.457 -16.96317 20.93545 
1 1 1   -6    1   12 o  158.405   7.3629 20418.46  1890.05 22211.28  2708.00 18715.61  2639.19  164.582   10.204  150.898   10.865 13.68398 14.90542 
1 1 1   -6    1   13 o  165.878   7.7108 22427.62  2072.73 23281.70  2965.16 21611.48  2898.55  168.161   10.940  161.951   11.112 6.210770 15.59365 
1 1 1   -6    1   14 o  215.553   6.7412 37866.61  2354.76 38606.03  3334.02 37130.62  3326.27  217.034   9.4795  212.804   9.6454 4.230362 13.52385 
1 1 1   -6    1   15 o  137.525   6.7725 15438.63  1509.34 14102.89  2100.43 16864.76  2170.33  130.509   10.008  142.948   9.4218 -12.43883 13.74499 
1 1 1   -6    1   16 o  229.235   8.2060 43150.92  3048.38 42845.02  3739.40 43756.96  5263.34  227.628   10.137  227.355   14.359 0.2731628 17.57721 
1 1 1   -6    1   17 o   55.185   4.6728  2497.03  413.957  2404.52  522.873  2652.40  677.605   53.918   6.0909   56.362   7.6137 -2.443169 9.750306 
1 1 1   -6    1   19 o   33.401   5.4215  934.689  283.393  917.388  444.252  946.561  367.990   32.692   8.3543   33.325   7.0351 -0.6324692 10.92186 
1 1 1   -6    1   20 o   84.965   6.5757  5949.95  898.346  6040.40  1189.55  5829.90  1370.49   85.066   8.7541   83.056   10.411 2.010185 13.60242 
1 1 1   -6    1   21 o  227.183   7.9739 42487.74  2935.63 37448.15  5125.29 44948.31  3581.28  208.492   15.276  232.907   9.4885 -24.41565 17.98293 
1 1 1   -6    1   22 o  123.007   4.9835 12369.69  993.399 12524.80  1441.77 12229.50  1370.69  122.961   7.2678  121.600   6.9852 1.361427 10.08036 
1 1 1   -6    1   23 o   68.166   7.6498  3894.99  830.445  3932.57  1603.75  3881.22  970.720   65.568   15.362   67.588   9.0934 -2.020264 17.85189 
1 1 1   -6    1   24 o   93.118   6.1827  7199.36  927.667  7457.85  2045.07  7132.40  1040.92   90.243   14.473   92.368   7.0062 -2.124908 16.07996 
1 1 1   -6    1   25 o  102.070   11.978  9082.51  1943.53   0.0000   0.0000  9082.51  1943.53  ?   ?   102.070   11.978 0.000000 11.97761 
1 1 1   -6    2    1 o  216.910   13.419 38958.69  4693.74   0.0000   0.0000 38958.69  4693.74  ?   ?   216.910   13.419 0.000000 13.41902 
1 1 1   -6    2    2 o   44.232   6.8057  1629.01  472.185  1629.01  472.185   0.0000   0.0000   44.232   6.8057  ?   ?  0.000000 6.805666 
1 1 1   -6    2    3 o  230.436   9.6672 43381.63  3609.99 43381.63  3609.99   0.0000   0.0000  230.436   9.6672  ?   ?  0.000000 9.667161 
1 1 1   -6    2    4 o  133.842   5.3922 14547.88  1169.54 14065.74  1433.24 15508.75  2023.30  131.349   6.7563  137.605   9.1252 -6.255844 11.35412 
1 1 1   -6    2    5 o   46.680   4.0377  1780.71  302.430  3319.44  466.326  663.702  397.316   63.801   4.5399   28.277   8.1953 35.52432 9.368769 
1 1 1   -6    2    6 o   67.490   7.2344  3744.10  778.888   0.0000   0.0000  3744.10  778.888  ?   ?    67.490   7.2344 0.000000 7.234410 
1 1 1   -6    2    7 o  370.377   11.833 112008.70  7102.30 97838.40 12289.60 119114.50  8702.73  342.174   22.285  381.338   14.083 -39.16360 26.36175 
1 1 1   -6    2    8 o  468.375   18.628 181192.20 14138.68 180282.20 19985.02 182104.00 20005.23  461.837   26.818  464.252   26.703 -2.415588 37.84581 
1 1 1   -6    2    9 o  338.990   13.835 94167.03  7600.27 101634.70 10742.19 86682.13 10754.62  349.954   19.013  322.399   20.694 27.55469 28.10250 
1 1 1   -6    2   10 o  445.656   12.545 162551.91  9060.03 165538.41 12814.98 159567.50 12810.66  447.535   17.670  439.228   17.998 8.307068 25.22215 
1 1 1   -6    2   11 o  221.469   7.8252 39918.96  2808.44 38282.66  4881.88 40728.35  3433.49  215.383   14.064  223.472   9.4811 -8.088501 16.96135 
1 1 1   -6    2   12 f  234.570   9.7606 44951.21  3710.27 49018.68  5276.25 40972.36  5218.46  243.719   13.411  222.388   14.561 21.33072 19.79548 
1 1 1   -6    2   13 o  187.434   5.8464 28574.39  1775.78 29944.42  2516.46 27215.46  2506.24  191.539   8.1073  182.541   8.4724 8.997559 11.72646 
1 1 1   -6    2   14 o  164.403   7.7197 22084.83  2056.69 22219.88  2886.56 21945.57  2931.14  163.872   10.932  162.776   11.180 1.096054 15.63665 
1 1 1   -6    2   15 o  165.543   7.8162 22447.43  2096.83 22952.55  2942.78 21926.51  2988.47  166.183   10.989  162.241   11.440 3.942352 15.86316 
1 1 1   -6    2   16 o  160.663   6.1775 21086.50  1608.36 21014.11  1977.90 21227.80  2763.34  160.046   7.6261  159.557   10.750 0.4898071 13.18013 
1 1 1   -6    2   17 o   97.131   4.3203  7677.87  680.030  7776.27  967.460  7581.78  956.057   97.343   6.1648   96.112   6.1710 1.231125 8.722711 
1 1 1   -6    2   18 o  121.829   6.8954 12219.46  1355.76 11179.63  1970.65 13153.89  1868.12  115.238   10.674  125.641   9.2400 -10.40314 14.11761 
1 1 1   -6    2   19 o   72.287   4.7111  4280.54  548.856  4352.87  929.342  4241.81  680.139   72.149   8.0877   71.735   5.9031 0.4140091 10.01286 
1 1 1   -6    2   20 f   82.916   6.5757  5665.98  876.318  6193.62  1160.26  4965.25  1337.07   86.271   8.4060   76.365   11.132 9.905914 13.94914 
1 1 1   -6    2   21 o  319.339   11.068 85507.53  5727.47 87825.59 10046.56 84391.40  6971.28  311.542   20.005  314.467   13.680 -2.924622 24.23538 
1 1 1   -6    2   22 o   72.316   6.2309  4331.51  723.075  3261.58  1618.72  4598.22  808.189   59.405   16.315   74.380   6.7795 -14.97488 17.66776 
1 1 1   -6    2   23 o   84.661   7.0198  5971.21  954.394  9019.16  1830.27  4832.93  1118.50  102.193   11.237   75.281   9.3713 26.91277 14.63224 
1 1 1   -6    2   24 o   95.827   4.9076  7556.16  759.541  7720.65  1114.02  7413.27  1038.28   96.026   7.2116   94.236   6.8457 1.790375 9.943360 
1 1 1   -6    3    1 o  158.508   10.581 20648.75  2702.38   0.0000   0.0000 20648.75  2702.38  ?   ?   158.508   10.581 0.000000 10.58136 
1 1 1   -6    3    2 o  239.619   14.537 47514.66  5618.05   0.0000   0.0000 47514.66  5618.05  ?   ?   239.619   14.537 0.000000 14.53674 
1 1 1   -6    3    3 o  185.614   7.9068 28049.74  2378.31   0.0000   0.0000 28049.74  2378.31  ?   ?   185.614   7.9068 0.000000 7.906817 
1 1 1   -6    3    4 o   84.874   7.6866  5907.77  1045.76  5907.77  1045.76   0.0000   0.0000   84.874   7.6866  ?   ?  0.000000 7.686639 
1 1 1   -6    3    5 o  156.739   10.552 20128.50  2664.51 20128.50  2664.51   0.0000   0.0000  156.739   10.552  ?   ?  0.000000 10.55164 
1 1 1   -6    3    6 o  323.609   13.042 85659.10  6839.26 88236.29  9683.26 83093.70  9661.12  326.443   18.379  316.555   18.920 9.887604 26.37716 
1 1 1   -6    3    7 o  290.803   8.3174 68784.68  3919.59 69061.75  5544.32 68507.84  5541.96  290.831   11.764  289.655   11.807 1.176666 16.66693 
1 1 1   -6    3    8 o  229.053   14.000 43151.35  5171.75   0.0000   0.0000 43151.35  5171.75  ?   ?   229.053   14.000 0.000000 14.00028 
1 1 1   -6    3    9 o  403.491   12.856 133281.70  8406.01 138802.59 14578.25 130531.80 10288.65  407.110   22.181  398.209   15.944 8.900330 27.31658 
1 1 1   -6    3   10 f  283.285   8.2894 65333.64  3805.41 66469.13  5383.85 64200.00  5379.46  285.078   11.654  280.125   11.850 4.952637 16.62063 
1 1 1   -6    3   11 o  106.365   6.2663  9227.35  1075.33  8204.17  1546.47 10185.19  1496.28   99.794   9.6847  111.501   8.3413 -11.70784 12.78162 
1 1 1   -6    3   12 o   85.494   5.9377  5971.40  817.530  4195.65  1175.42  7635.36  1137.82   70.818   10.566   96.543   7.3273 -25.72533 12.85767 
1 1 1   -6    3   13 o  123.199   4.4972 12329.84  897.852 12784.79  1275.11 11882.46  1264.47  125.140   6.3080  120.604   6.4937 4.536217 9.053145 
1 1 1   -6    3   14 o   80.638   5.6038  5320.28  727.736  5179.21  1001.93  5477.81  1058.77   79.172   7.9154   81.400   8.1353 -2.228600 11.35061 
1 1 1   -6    3   15 f  103.651   4.8921  8746.52  821.717 10203.65  1482.30  8100.08  987.307  111.166   8.2878   99.423   6.1582 11.74245 10.32525 
1 1 1   -6    3   16 o   35.409   4.4226  1036.14  248.239  956.482  353.248  1113.85  348.918   33.602   6.7220   36.436   6.1268 -2.833611 9.095212 
1 1 1   -6    3   17 o  188.839   8.7534 29449.31  2678.70 28602.59  3834.05 30256.74  3744.05  183.651   12.966  189.347   12.268 -5.695801 17.84990 
1 1 1   -6    3   18 f   87.519   4.8224  6268.15  681.313  6671.42  1154.23  6052.50  844.043   89.536   8.0407   85.738   6.1149 3.797783 10.10175 
1 1 1   -6    3   19 o  144.899   7.3444 17331.28  1718.93 16678.14  2377.00 18047.27  2488.73  140.796   10.493  146.456   10.557 -5.659897 14.88479 
1 1 1   -6    3   20 o  115.740   4.7600 10917.17  892.792 11050.95  1273.31 10787.80  1252.16  115.905   6.8091  114.520   6.7773 1.384865 9.607069 
1 1 1   -6    3   21 o  165.663   5.4808 22464.43  1471.40 23984.80  2124.35 21062.48  2039.95  170.342   7.6957  159.548   7.8899 10.79478 11.02154 
1 1 1   -6    3   22 o   78.033   7.2754  5077.12  909.400  6165.72  1737.48  4666.37  1067.26   83.572   13.273   74.204   9.0637 9.368042 16.07241 
1 1 1   -6    3   23 o   92.553   4.8408  7045.19  723.528  6828.01  1054.69  7238.26  994.417   90.277   7.2709   93.221   6.6258 -2.943665 9.836999 
1 1 1   -6    3   24 o   86.231   7.0936  6213.54  982.467  6232.08  1245.14  6182.96  1599.22   85.529   9.1244   83.672   12.149 1.857384 15.19425 
1 1 1   -6    4    1 o  152.614   6.9427 18938.98  1717.04 16302.09  2420.54 21609.79  2436.06  140.857   10.684  162.533   9.2874 -21.67639 14.15623 
1 1 1   -6    4    2 o  290.440   11.640 68997.16  5478.45 62171.21  7739.88 75850.77  7755.53  273.546   17.553  302.920   15.854 -29.37436 23.65270 
1 1 1   -6    4    3 f  249.904   10.401 50957.07  4212.34   0.0000   0.0000 50957.07  4212.34  ?   ?   249.904   10.401 0.000000 10.40145 
1 1 1   -6    4    4 o  316.322   12.452 81820.52  6382.80   0.0000   0.0000 81820.52  6382.80  ?   ?   316.322   12.452 0.000000 12.45160 
1 1 1   -6    4    5 o  269.080   16.012 59708.27  6950.49 59708.27  6950.49   0.0000   0.0000  269.080   16.012  ?   ?  0.000000 16.01196 
1 1 1   -6    4    6 o  227.598   9.0842 42165.68  3350.51 42165.68  3350.51   0.0000   0.0000  227.598   9.0842  ?   ?  0.000000 9.084180 
1 1 1   -6    4    7 o  121.513   5.2421 11982.92  1032.25 11493.40  1264.95 12958.68  1785.92  118.767   6.5984  125.876   8.8107 -7.108704 11.00760 
1 1 1   -6    4    8 o  286.180   11.909 66944.90  5522.94 74642.52  7805.72 59227.92  7815.52  300.700   16.077  267.059   18.167 33.64096 24.25910 
1 1 1   -6    4    9 o  339.576   9.7452 94033.33  5362.69 92213.38  7584.12 95853.15  7583.85  335.149   13.964  341.785   13.692 -6.636078 19.55704 
1 1 1   -6    4   10 o  270.042   7.7487 59358.08  3390.93 60658.73  4798.31 58060.47  4792.69  272.381   10.871  266.433   11.100 5.948456 15.53664 
1 1 1   -6    4   11 o  187.325   8.5724 28624.45  2602.28 25393.16  3694.63 31805.70  3665.91  175.185   13.109  196.595   11.558 -21.40996 17.47655 
1 1 1   -6    4   12 o  195.712   7.1891 31223.83  2280.08 27882.76  3965.25 32874.22  2786.90  183.107   13.457  200.563   8.5746 -17.45518 15.95702 
1 1 1   -6    4   13 o  105.939   6.1948  9175.69  1058.87  9943.97  1478.90  8367.59  1516.74  109.908   8.3662  100.544   9.4187 9.363876 12.59782 
1 1 1   -6    4   14 o   66.404   5.6064  3618.76  597.664  4164.41  819.130  2997.59  873.984   70.994   7.2204   59.664   9.3462 11.33014 11.81044 
1 1 1   -6    4   15 o   77.044   4.1348  4841.58  514.348  4824.50  731.037  4858.32  723.811   76.640   5.9323   76.924   5.8502 -0.2839203 8.331695 
1 1 1   -6    4   16 o   71.623   4.7834  4198.00  552.000  4031.07  1013.25  4268.45  658.256   69.241   9.2623   72.080   5.6815 -2.838615 10.86599 
1 1 1   -6    4   18 o   23.162   6.1000  455.767  232.129  486.502  341.155  429.270  316.760   24.414   7.7090   23.100   7.4426 1.314054 10.71552 
1 1 1   -6    4   19 o  204.328   13.654 35707.79  4495.02   0.0000   0.0000 35707.79  4495.02  ?   ?   204.328   13.654 0.000000 13.65386 
1 1 1   -6    4   20 o   97.924   4.8759  7821.87  773.744  8486.83  1149.18  7270.43  1046.49  101.403   7.0369   93.845   6.9303 7.557526 9.876561 
1 1 1   -6    4   21 o  120.691   5.8980 11968.20  1153.54 14688.25  2364.96 11119.03  1321.39  130.926   11.256  115.777   7.0769 15.14900 13.29593 
1 1 1   -6    4   22 o   53.723   8.7389  2471.58  734.648  2834.96  1664.00  2383.61  818.765   55.197   16.962   52.328   10.020 2.868713 19.70089 
1 1 1   -6    4   23 o  138.415   7.5743 16093.71  1692.50   0.0000   0.0000 16093.71  1692.50  ?   ?   138.415   7.5743 0.000000 7.574253 
1 1 1   -6    4   24 o   95.651   7.1393  7640.41  1098.65  7138.16  1397.33  8453.61  1778.02   91.360   9.5807   98.505   11.346 -7.145287 14.84970 
1 1 1   -6    5    1 o   87.295   5.4190  6209.24  762.797  6387.61  1075.09  6028.41  1082.46   88.312   7.5859   85.736   7.8791 2.575386 10.93739 
1 1 1   -6    5    2 o  437.019   14.128 156560.09 10005.29 155601.00 17324.30 157040.20 12255.83  429.776   24.982  436.416   17.330 -6.639374 30.40452 
1 1 1   -6    5    3 o  100.256   4.0754  8151.81  662.125  7641.94  935.543  8663.53  937.231   96.832   5.9914  103.158   5.6277 -6.325256 8.219960 
1 1 1   -6    5    4 o  354.189   14.224 102793.80  8164.44   0.0000   0.0000 102793.80  8164.44  ?   ?   354.189   14.224 0.000000 14.22443 
1 1 1   -6    5    5 o  328.777   19.151 89677.64 10159.09   0.0000   0.0000 89677.64 10159.09  ?   ?   328.777   19.151 0.000000 19.15062 
1 1 1   -6    5    6 o  126.101   5.2231 12904.95  1067.34 13009.38  1840.32 12852.02  1310.22  126.086   9.0674  125.624   6.4578 0.4617004 11.13197 
1 1 1   -6    5    7 o   50.913   7.3408  2150.48  588.161  2150.48  588.161   0.0000   0.0000   50.913   7.3408  ?   ?  0.000000 7.340796 
1 1 1   -6    5    8 o  254.581   15.273 53524.22  6272.04 53524.22  6272.04   0.0000   0.0000  254.581   15.273  ?   ?  0.000000 15.27348 
1 1 1   -6    5    9 o  154.790   5.2117 19453.73  1307.30 19219.10  1850.71 19687.40  1846.90  153.691   7.4308  155.561   7.3263 -1.870209 10.43513 
1 1 1   -6    5   10 o  175.521   5.7175 25034.41  1626.26 26253.68  2304.93 23825.79  2294.85  179.506   7.9236  170.960   8.2833 8.545364 11.46283 
1 1 1   -6    5   11 o  116.194   6.4988 11024.69  1218.79  7439.57  1730.63 14552.32  1716.70   94.452   11.547  133.309   7.9833 -38.85684 14.03822 
1 1 1   -6    5   12 o  177.484   5.5654 25634.26  1600.71 25363.41  2267.13 25903.50  2260.38  176.151   7.9421  178.038   7.8345 -1.886536 11.15601 
1 1 1   -6    5   13 o  259.293   11.087 55643.63  4658.64 59290.95  6577.71 51972.68  6598.97  264.699   15.401  246.935   16.587 17.76323 22.63437 
1 1 1   -6    5   14 o  184.773   6.0366 27878.25  1807.53 27096.36  2557.53 28658.54  2554.92  181.411   8.6996  186.653   8.4467 -5.241119 12.12560 
1 1 1   -6    5   15 o   65.135   4.6632  3473.04  488.953  3600.02  910.219  3421.54  579.694   65.495   8.7985   64.501   5.6016 0.9936295 10.43030 
1 1 1   -6    5   16 o   85.642   8.2098  6101.40  1125.44   0.0000   0.0000  6101.40  1125.44  ?   ?    85.642   8.2098 0.000000 8.209846 
1 1 1   -6    5   17 f   14.242   5.4323  114.700  174.183   46.596  247.447  181.590  245.233   14.975   6.2122   17.244   6.4757 -2.268594 8.973626 
1 1 1   -6    5   18 o   22.779   8.8775  273.307  472.397  273.307  472.397   0.0000   0.0000   22.779   8.8775  ?   ?  0.000000 8.877508 
1 1 1   -6    5   19 o   27.063   7.3117  622.165  328.250  675.755  487.048  577.565  444.320   28.824   9.2228   26.918   8.8248 1.906328 12.76469 
1 1 1   -6    5   20 o   53.327   5.6662  2355.58  482.160  2406.25  716.780  2313.70  651.622   53.180   8.6118   52.308   7.9364 0.8714905 11.71108 
1 1 1   -6    5   21 o  123.599   12.840 13340.24  2534.30 13340.24  2534.30   0.0000   0.0000  123.599   12.840  ?   ?  0.000000 12.84025 
1 1 1   -6    5   22 o   80.337   6.2132  5367.91  802.595  6602.90  1912.93  5104.06  884.182   84.832   14.432   78.031   7.0691 6.801567 16.07007 
1 1 1   -6    5   23 o   18.416   7.9829 -38.9882  440.249 -68.7735  501.668   60.802  918.245   19.382   8.4603   27.074   11.631 -7.691595 14.38283 
1 1 1   -6    6    1 o  191.281   8.2860 29757.49  2568.46 27521.93  3626.68 32007.07  3638.03  183.144   12.291  197.728   11.402 -14.58417 16.76536 
1 1 1   -6    6    2 o  168.253   5.3090 22973.40  1447.54 23162.63  2048.40 22784.63  2045.86  168.816   7.4877  167.429   7.5403 1.386749 10.62644 
1 1 1   -6    6    3 f  203.506   6.3056 33631.25  2079.50 33465.33  2941.60 33797.00  2940.10  202.776   8.9518  203.783   8.9030 -1.007294 12.62531 
1 1 1   -6    6    4 o  152.005   7.1929 18777.08  1771.81 19051.33  2515.95 18507.25  2495.60  152.542   10.237  150.328   10.307 2.214508 14.52668 
1 1 1   -6    6    5 o  219.155   7.7587 39057.16  2755.46 37602.68  3374.90 41965.27  4772.12  214.818   9.6947  226.050   13.083 -11.23198 16.28358 
1 1 1   -6    6    6 o  268.277   10.985 58766.47  4775.90   0.0000   0.0000 58766.47  4775.90  ?   ?   268.277   10.985 0.000000 10.98540 
1 1 1   -6    6    7 o  352.140   20.573 103727.50 11689.00   0.0000   0.0000 103727.50 11689.00  ?   ?   352.140   20.573 0.000000 20.57306 
1 1 1   -6    6    8 o  184.279   8.4869 27667.54  2534.44 27667.54  2534.44   0.0000   0.0000  184.279   8.4869  ?   ?  0.000000 8.486917 
1 1 1   -6    6    9 o  109.814   6.1383  9834.15  1087.98  9834.15  1087.98   0.0000   0.0000  109.814   6.1383  ?   ?  0.000000 6.138326 
1 1 1   -6    6   10 o  117.940   9.0439 11436.89  1715.33   0.0000   0.0000 11436.89  1715.33  ?   ?   117.940   9.0439 0.000000 9.043870 
1 1 1   -6    6   11 o  156.358   5.3428 19886.49  1353.78 19760.63  1917.15 20011.67  1911.93  155.552   7.6054  156.548   7.5365 -0.9960632 10.70707 
1 1 1   -6    6   12 o  135.038   6.8557 14930.18  1495.34 14616.73  2096.37 15254.86  2133.57  132.892   9.8037  135.789   9.7610 -2.896973 13.83438 
1 1 1   -6    6   13 o  119.881   6.5315 11781.58  1264.10 12437.68  1771.28 11100.55  1804.61  122.563   8.9806  115.533   9.7293 7.030022 13.24050 
1 1 1   -6    6   14 o   76.745   3.9181  4802.22  485.656  4819.29  692.013  4785.65  681.745   76.632   5.6115   76.373   5.5462 0.2581863 7.889859 
1 1 1   -6    6   15 f   56.190   4.8391  2592.52  436.337  2267.85  820.104  2720.73  515.330   51.368   10.212   57.446   5.6072 -6.077930 11.64973 
1 1 1   -6    6   16 o   60.433   5.8020  3016.09  561.224  3404.06  888.701  2758.72  723.818   63.489   8.8808   57.270   8.0191 6.219723 11.96551 
1 1 1   -6    6   17 o   98.580   5.3620  7973.67  853.370  7878.71  1025.39  8187.62  1539.23   97.700   6.5138   98.505   9.7714 -0.8048401 11.74350 
1 1 1   -6    6   18 o   31.005   8.8181  816.607  464.114  577.487  553.406  1383.51  852.100   27.938   9.8389   40.217   12.093 -12.27933 15.58983 
1 1 1   -6    6   19 f   17.645   8.3212 -670.4641  619.136 -1628.4620  1505.61 -475.4951  679.223   27.074   12.830   19.956   9.1717 7.118801 15.77154 
1 1 1   -6    6   20 o   80.061   6.1484  5308.03  791.612  5485.24  1713.86  5259.98  892.522   78.086   14.061   79.443   7.0045 -1.356758 15.70920 
1 1 1   -6    6   21 o  108.221   7.5446  9786.36  1314.86 10300.00  2190.07  9496.88  1644.15  108.128   12.743  105.559   9.7207 2.569466 16.02766 
1 1 1   -6    6   22 o   65.294   6.8966  3593.44  718.694  4302.48  1779.59  3455.26  785.609   66.171   16.619   63.685   7.7735 2.485840 18.34677 
1 1 1   -6    6   23 o   92.097   9.5897  7274.02  1410.24  7274.02  1410.24   0.0000   0.0000   92.097   9.5897  ?   ?  0.000000 9.589730 
1 1 1   -6    7    1 o  198.415   8.6329 32031.83  2775.78   0.0000   0.0000 32031.83  2775.78  ?   ?   198.415   8.6329 0.000000 8.632865 
1 1 1   -6    7    2 o  419.216   16.374 144597.50 11123.81 144597.50 11123.81   0.0000   0.0000  419.216   16.374  ?   ?  0.000000 16.37419 
1 1 1   -6    7    3 o  115.632   6.1734 10889.19  1152.61 11399.88  1635.83 10385.66  1624.31  118.043   8.6109  112.591   8.9771 5.451637 12.43925 
1 1 1   -6    7    4 o  122.692   6.4796 12263.19  1283.74  9435.75  1819.02 15068.74  1811.96  107.019   10.629  135.832   8.2711 -28.81337 13.46822 
1 1 1   -6    7    5 o   83.614   3.9056  5670.52  529.207  5290.38  749.527  6048.41  747.301   80.508   5.7836   86.149   5.3798 -5.641235 7.898853 
1 1 1   -6    7    6 o  218.270   9.4266 38849.37  3334.30 40359.97  4709.61 37331.29  4721.24  221.424   13.185  212.774   13.766 8.650635 19.06170 
1 1 1   -6    7    7 o  234.694   14.336 45522.06  5426.12   0.0000   0.0000 45522.06  5426.12  ?   ?   234.694   14.336 0.000000 14.33570 
1 1 1   -6    7    8 o  197.044   8.6209 31675.81  2752.77   0.0000   0.0000 31675.81  2752.77  ?   ?   197.044   8.6209 0.000000 8.620878 
1 1 1   -6    7   10 o  101.858   9.0826  8567.60  1483.48  8567.60  1483.48   0.0000   0.0000  101.858   9.0826  ?   ?  0.000000 9.082626 
1 1 1   -6    7   11 o  312.545   12.303 81177.85  6231.49 81177.85  6231.49   0.0000   0.0000  312.545   12.303  ?   ?  0.000000 12.30336 
1 1 1   -6    7   12 o  148.425   10.505 18340.54  2510.43   0.0000   0.0000 18340.54  2510.43  ?   ?   148.425   10.505 0.000000 10.50511 
1 1 1   -6    7   13 o  152.587   5.8096 19018.43  1436.55 19464.17  1764.54 18142.33  2473.83  154.068   7.0675  147.382   10.425 6.686264 12.59492 
1 1 1   -6    7   15 o   71.732   7.9164  4295.72  904.895   0.0000   0.0000  4295.72  904.895  ?   ?    71.732   7.9164 0.000000 7.916363 
1 1 1   -6    7   16 o   57.647   6.4815  2764.69  594.990  2535.05  861.309  2974.30  822.891   54.165   10.187   59.190   8.8507 -5.025612 13.49451 
1 1 1   -6    7   17 o  104.759   10.221  9254.26  1712.99   0.0000   0.0000  9254.26  1712.99  ?   ?   104.759   10.221 0.000000 10.22061 
1 1 1   -6    7   18 o  131.328   4.8489 14070.15  1031.94 14029.13  1455.16 14111.65  1463.65  130.508   6.9050  130.886   6.9252 -0.3780975 9.779480 
1 1 1   -6    7   19 o   86.374   7.4556  6224.53  1033.35  6019.27  1736.94  6336.98  1285.62   82.354   13.482   86.469   9.3222 -4.115128 16.39069 
1 1 1   -6    7   20 f   45.482   10.532  1823.21  760.943   0.0000   0.0000  1823.21  760.943  ?   ?    45.482   10.532 0.000000 10.53172 
1 1 1   -6    7   21 o   30.338   10.446  746.943  622.087  1198.77  1464.59  647.484  687.154   40.205   15.642   29.622   10.894 10.58256 19.06147 
1 1 1   -6    8    1 o  116.580   4.4765 11025.81  845.713 11375.73  1200.97 10681.59  1191.13  118.178   6.2937  114.490   6.4462 3.688103 9.009105 
1 1 1   -6    8    2 o  142.053   4.8771 16375.14  1122.73 16051.29  1586.82 16699.77  1588.73  140.532   6.9678  143.350   6.8391 -2.818726 9.763354 
1 1 1   -6    8    3 o  158.212   7.4874 20357.42  1919.66 18445.45  2721.42 22250.94  2708.26  149.832   11.291  164.838   10.189 -15.00630 15.20843 
1 1 1   -6    8    4 o  347.875   9.9309 98742.44  5598.44 94966.63  7915.85 102521.20  7918.93  339.867   14.373  353.316   13.831 -13.44852 19.94643 
1 1 1   -6    8    5 o  229.886   14.065 43627.88  5214.64   0.0000   0.0000 43627.88  5214.64  ?   ?   229.886   14.065 0.000000 14.06533 
1 1 1   -6    8    6 f  157.104   10.631 20282.20  2690.55   0.0000   0.0000 20282.20  2690.55  ?   ?   157.104   10.631 0.000000 10.63068 
1 1 1   -6    8    7 o  202.248   7.2300 33317.44  2369.63 34501.27  4127.15 32735.27  2894.22  204.379   12.522  200.200   8.9209 4.179352 15.37438 
1 1 1   -6    8    8 o  218.703   9.5503 39184.26  3384.74 37945.90  4805.36 40403.62  4768.34  213.471   13.968  220.533   13.406 -7.062485 19.36046 
1 1 1   -6    8    9 o  229.475   14.222 44074.45  5262.50   0.0000   0.0000 44074.45  5262.50  ?   ?   229.475   14.222 0.000000 14.22150 
1 1 1   -6    8   10 o   36.594   6.3101  1123.17  360.688   0.0000   0.0000  1123.17  360.688  ?   ?    36.594   6.3101 0.000000 6.310102 
1 1 1   -6    8   12 o   86.322   9.0487  6220.74  1246.97  6220.74  1246.97   0.0000   0.0000   86.322   9.0487  ?   ?  0.000000 9.048674 
1 1 1   -6    8   13 o   95.136   4.3119  7369.33  664.761  7309.04  949.731  7427.23  930.783   94.294   6.2507   95.095   6.0717 -0.8011093 8.714187 
1 1 1   -6    8   14 o   58.021   7.8962  2826.30  723.150   0.0000   0.0000  2826.30  723.150  ?   ?    58.021   7.8962 0.000000 7.896220 
1 1 1   -6    8   15 o   75.938   4.8266  4729.07  590.872  4809.50  727.582  4573.30  1012.61   76.354   5.9266   73.709   8.6415 2.645874 10.47859 
1 1 1   -6    8   16 o   95.403   6.5670  7512.14  1009.10  7635.88  1345.91  7353.29  1524.96   95.507   8.7949   93.171   10.271 2.335991 13.52168 
1 1 1   -6    8   17 o  166.703   11.550 23488.17  3101.00 23488.17  3101.00   0.0000   0.0000  166.703   11.550  ?   ?  0.000000 11.55013 
1 1 1   -6    8   18 o  106.227   7.3902  9376.08  1264.25  9376.08  1264.25   0.0000   0.0000  106.227   7.3902  ?   ?  0.000000 7.390175 
1 1 1   -6    8   20 o   88.312   5.0827  6430.52  724.324  6195.08  1038.90  6653.21  1010.39   85.787   7.5500   89.132   7.0528 -3.344948 10.33172 
1 1 1   -6    8   21 o   85.540   12.093  6566.58  1629.61   0.0000   0.0000  6566.58  1629.61  ?   ?    85.540   12.093 0.000000 12.09316 
1 1 1   -6    8   22 o   64.032   9.0852  3538.44  916.294  4325.22  2040.69  3339.75  1025.48   65.619   18.431   61.487   10.679 4.132595 21.30109 
1 1 1   -6    9    1 o  289.350   8.4226 68176.09  3949.36 67728.66  5586.43 68623.14  5584.04  287.669   11.984  289.583   11.899 -1.913635 16.88776 
1 1 1   -6    9    2 o  180.954   7.7244 26648.24  2265.10 30929.66  3226.86 22489.44  3180.31  194.355   10.282  165.314   11.952 29.04100 15.76605 
1 1 1   -6    9    3 o  314.206   10.545 80693.28  5369.41 78780.10  6578.01 84513.18  9294.87  309.729   13.106  318.414   18.088 -8.685852 22.33678 
1 1 1   -6    9    4 o  189.367   5.9310 29143.73  1820.06 27456.39  2571.27 30838.15  2576.66  183.491   8.6472  194.530   8.1736 -11.03841 11.89883 
1 1 1   -6    9    5 o  182.865   7.9651 27262.98  2360.36 24666.62  3315.46 29931.35  3361.12  172.892   11.906  190.789   10.916 -17.89764 16.15311 
1 1 1   -6    9    6 o  126.483   4.5043 12992.50  923.236 12948.87  1309.78 13035.59  1301.56  125.957   6.4383  126.388   6.3754 -0.4311295 9.060791 
1 1 1   -6    9    7 o  217.281   6.6330 38478.19  2335.55 38889.50  3306.38 38068.57  3299.57  217.806   9.3675  215.473   9.4495 2.333054 13.30578 
1 1 1   -6    9    8 o  108.937   6.4065  9710.45  1125.99  8394.04  1622.81 10932.56  1563.61  100.498   10.101  115.217   8.4330 -14.71881 13.15870 
1 1 1   -6    9    9 o  100.068   4.1164  8139.33  667.521  8075.22  952.100  8201.32  936.138   99.329   5.9422  100.129   5.7941 -0.7999420 8.299486 
1 1 1   -6    9   10 o   65.313   8.4207  3565.31  870.494   0.0000   0.0000  3565.31  870.494  ?   ?    65.313   8.4207 0.000000 8.420681 
1 1 1   -6    9   11 o   78.501   8.3968  5135.29  1051.61   0.0000   0.0000  5135.29  1051.61  ?   ?    78.501   8.3968 0.000000 8.396750 
1 1 1   -6    9   12 o  101.297   6.2643  8432.29  1023.27  9735.78  1420.89  7027.89  1474.86  108.368   8.1507   91.376   10.131 16.99261 13.00240 
1 1 1   -6    9   13 f   69.501   9.5652  4090.84  1048.77  4090.84  1048.77   0.0000   0.0000   69.501   9.5652  ?   ?  0.000000 9.565234 
1 1 1   -6    9   14 o   46.984   11.248  1938.96  845.082  1938.96  845.082   0.0000   0.0000   46.984   11.248  ?   ?  0.000000 11.24841 
1 1 1   -6    9   15 o   33.550   5.9040  949.011  309.268  925.137  451.986  970.028  424.088   32.787   8.4528   33.593   7.9195 -0.8055344 11.58311 
1 1 1   -6    9   17 o  107.132   5.0230  9386.34  872.037  9170.58  1259.82  9584.81  1208.28  105.066   7.4476  107.587   6.9677 -2.521286 10.19881 
1 1 1   -6    9   18 o  212.960   7.8797 37816.21  2719.33 37395.51  3359.50 38615.66  4631.06  210.092   9.8675  208.906   13.757 1.185333 16.92960 
1 1 1   -6    9   19 o   63.986   8.4149  3493.44  851.386  3500.19  1707.26  3491.21  982.237   60.248   16.835   63.384   9.8852 -3.136421 19.52294 
1 1 1   -6    9   20 o   51.549   9.3978  2340.85  756.140  2340.85  756.140   0.0000   0.0000   51.549   9.3978  ?   ?  0.000000 9.397847 
1 1 1   -6    9   21 o   75.570   7.6811  4829.43  927.575  4503.40  1140.92  5465.07  1593.07   71.895   10.069   77.562   13.144 -5.667137 16.55725 
1 1 1   -6   10    1 o  181.827   7.9710 26936.44  2348.69 29188.77  3339.50 24731.92  3303.87  188.501   10.980  173.265   11.838 15.23622 16.14579 
1 1 1   -6   10    2 o  222.962   7.8564 40514.07  2838.66 41132.69  3480.16 39284.34  4906.77  224.344   9.5726  217.771   13.978 6.572861 16.94147 
1 1 1   -6   10    3 o  102.701   4.2332  8562.15  704.527  8444.94  995.872  8679.59  996.833  101.717   6.0693  103.135   5.9901 -1.418076 8.527493 
1 1 1   -6   10    4 o   92.962   6.0800  7062.19  910.896  9063.97  1270.12  4942.23  1307.08  105.159   7.5024   76.859   10.792 28.29919 13.14319 
1 1 1   -6   10    5 o  167.304   5.3885 22767.11  1460.95 21768.86  2062.49 23772.37  2069.71  163.254   7.7960  170.654   7.4840 -7.400757 10.80689 
1 1 1   -6   10    6 o   57.055   4.0202  2657.08  369.326  2518.36  509.251  2810.99  536.419   55.316   5.7658   58.478   5.7343 -3.162560 8.131796 
1 1 1   -6   10    7 o  169.331   7.9481 23490.38  2181.01 22662.90  3102.58 24298.77  3066.56  164.892   11.687  170.985   11.128 -6.093109 16.13708 
1 1 1   -6   10    8 o  214.280   7.6594 37649.97  2659.69 36085.55  3260.76 40759.79  4597.37  209.065   9.6246  220.208   12.940 -11.14331 16.12682 
1 1 1   -6   10    9 o   62.008   4.6752  3148.89  466.335  3187.62  565.636  3066.70  823.991   62.237   5.6706   60.412   8.6648 1.824669 10.35541 
1 1 1   -6   10   10 o   34.411   6.5385  1001.25  351.279  985.519  441.357  1028.43  580.221   33.924   8.1338   34.735   9.8528 -0.8116570 12.77638 
1 1 1   -6   10   11 o  114.499   6.6879 10787.91  1235.54  9874.47  1805.53 11592.37  1694.39  108.342   10.412  118.016   8.9256 -9.673401 13.71408 
1 1 1   -6   10   12 o  252.820   11.035 53779.51  4520.91   0.0000   0.0000 53779.51  4520.91  ?   ?   252.820   11.035 0.000000 11.03464 
1 1 1   -6   10   13 o  109.580   9.0180 10076.94  1587.18   0.0000   0.0000 10076.94  1587.18  ?   ?   109.580   9.0180 0.000000 9.017985 
1 1 1   -6   10   14 o  151.687   7.7760 19068.45  1905.02 19068.45  1905.02   0.0000   0.0000  151.687   7.7760  ?   ?  0.000000 7.776012 
1 1 1   -6   10   15 o  157.468   11.143 20930.09  2825.04 20930.09  2825.04   0.0000   0.0000  157.468   11.143  ?   ?  0.000000 11.14270 
1 1 1   -6   10   16 o   65.548   5.4432  3543.00  572.961  3502.23  751.882  3599.46  884.833   64.723   7.2959   65.254   8.5752 -0.5309448 11.25897 
1 1 1   -6   10   17 o   80.912   5.0184  5388.26  654.768  5487.82  945.462  5296.51  907.659   80.976   7.2829   79.601   7.1112 1.374931 10.17887 
1 1 1   -6   10   18 o  107.831   7.3980  9732.89  1284.93 10151.43  2090.20  9478.64  1629.11  107.266   12.244  105.236   9.6606 2.029617 15.59623 
1 1 1   -6   10   19 o  106.824   5.0034  9407.89  866.145  9268.59  1255.30  9534.46  1196.63  104.710   7.4464  106.477   6.9735 -1.767212 10.20190 
1 1 1   -6   10   20 o   49.571   9.6800  2163.18  749.708  2536.46  896.890  1297.47  1365.87   53.345   10.747   40.509   15.269 12.83559 18.67165 
1 1 1   -6   11    1 o  151.450   5.6610 18656.65  1389.37 20053.59  1709.64 15939.79  2384.24  156.894   6.7242  138.919   10.672 17.97563 12.61416 
1 1 1   -6   11    2 o  130.038   4.7748 13741.91  1006.19 13322.36  1419.52 14165.57  1426.44  127.653   6.8875  131.671   6.7073 -4.018700 9.613824 
1 1 1   -6   11    3 o   73.403   6.0190  4417.09  709.674  5553.56  967.867  3095.63  1043.68   82.155   7.3474   60.384   11.074 21.77117 13.28948 
1 1 1   -6   11    4 o  105.656   4.1849  9069.99  716.541  9591.38  1024.09  8569.93  1002.92  108.354   5.8540  102.371   6.0727 5.982521 8.434859 
1 1 1   -6   11    5 o  167.689   6.4767 22953.26  1760.01 22715.40  3084.16 23068.13  2143.25  165.106   11.601  167.812   7.8812 -2.705933 14.02461 
1 1 1   -6   11    6 o  162.229   7.8322 21586.81  2059.05 20819.70  2953.48 22312.24  2872.11  157.777   11.633  163.673   10.891 -5.895676 15.93564 
1 1 1   -6   11    7 o  165.866   6.3907 22497.26  1717.75 21189.47  2104.44 25108.13  2973.44  160.326   8.1264  173.534   10.625 -13.20848 13.37617 
1 1 1   -6   11    8 o  111.556   5.1614 10150.26  933.066  9858.74  1575.02 10307.89  1158.18  108.863   9.0089  112.043   6.4053 -3.179848 11.05385 
1 1 1   -6   11    9 o  199.196   8.7085 32793.69  2811.14 30177.69  3944.84 35492.74  4006.98  188.446   12.997  205.046   12.113 -16.60027 17.76641 
1 1 1   -6   11   10 o   69.740   4.5972  3981.91  516.649  3808.12  854.424  4082.08  648.672   67.497   7.9649   70.417   5.7343 -2.920258 9.814339 
1 1 1   -6   11   11 o  162.326   6.3545 21636.77  1671.59 21247.24  2056.02 22396.32  2870.99  160.274   7.9160  162.720   10.951 -2.446106 13.51283 
1 1 1   -6   11   12 o  170.359   8.1207 24082.46  2241.90 24332.44  3228.18 23849.57  3115.86  168.637   11.889  167.180   11.572 1.456421 16.59099 
1 1 1   -6   11   13 o  139.456   7.3779 16079.28  1661.42 17397.68  2395.33 14856.97  2306.39  143.713   10.355  132.512   10.835 11.20116 14.98730 
1 1 1   -6   11   15 f  116.976   7.0572 11340.28  1331.53 11580.30  1801.77 11051.47  1976.46  117.131   9.5760  113.768   10.852 3.363449 14.47292 
1 1 1   -6   11   16 o   61.205   7.9145  3174.02  766.613  3174.02  766.613   0.0000   0.0000   61.205   7.9145  ?   ?  0.000000 7.914523 
1 1 1   -6   11   17 o   67.464   14.798  4240.08  1573.32  4240.08  1573.32   0.0000   0.0000   67.464   14.798  ?   ?  0.000000 14.79799 
1 1 1   -6   11   18 o  135.409   5.4877 15174.79  1204.19 15221.88  1741.11 15131.61  1667.24  133.792   8.0682  133.651   7.7309 0.1414490 11.17419 
1 1 1   -6   11   19 o   40.129   10.617  1443.30  701.105  1713.69  858.034  900.076  1216.17   43.418   11.859   36.355   14.223 7.063847 18.51872 
1 1 1   -6   12    1 o   91.505   4.2089  6803.89  624.117  6471.45  880.319  7139.85  884.969   88.889   6.1491   93.429   5.8750 -4.539658 8.504524 
1 1 1   -6   12    2 o  264.187   11.041 57753.93  4726.72 55446.55  6671.10 60080.08  6698.16  255.369   16.204  266.322   15.588 -10.95328 22.48473 
1 1 1   -6   12    3 o   68.756   4.2041  3857.49  466.177  3809.97  674.356  3900.98  645.159   68.051   6.1824   68.923   5.8310 -0.8710785 8.498419 
1 1 1   -6   12    4 o   58.541   4.3315  2802.71  407.998  2726.66  589.214  2872.77  565.510   57.412   6.4443   59.027   5.9952 -1.614677 8.801816 
1 1 1   -6   12    5 o  287.773   12.206 69374.20  5692.10 68379.07  8072.55 70358.22  8027.33  280.049   17.881  284.511   17.495 -4.461761 25.01646 
1 1 1   -6   12    6 o  170.072   8.2543 23828.91  2274.95 21250.17  3255.01 26291.41  3180.80  158.338   12.795  177.136   11.138 -18.79791 16.96333 
1 1 1   -6   12    7 o  103.330   4.5900  8698.42  768.585  8299.99  1092.21  9089.25  1081.75  100.401   6.7522  105.174   6.3770 -4.773102 9.287519 
1 1 1   -6   12    8 o   56.142   5.9610  2607.22  534.037  2469.42  680.882  2827.50  860.876   54.177   7.9957   57.639   9.5509 -3.462769 12.45598 
1 1 1   -6   12    9 o  162.111   5.4048 21489.44  1419.86 19982.80  2000.87 23017.70  2015.18  155.303   7.9772  167.097   7.4420 -11.79395 10.90962 
1 1 1   -6   12   10 o   18.216   6.5656  229.725  247.800  250.960  315.375  195.462  400.602   19.793   7.3611   20.491   8.1173 -0.6974792 10.95796 
1 1 1   -6   12   11 o  207.754   9.5100 36106.20  3201.72 34455.91  4568.62 37698.95  4488.28  198.671   14.286  208.803   13.334 -10.13184 19.54166 
1 1 1   -6   12   12 o   58.997   4.4461  2853.29  421.946  3022.17  606.659  2695.05  587.257   60.388   6.2916   56.950   6.4785 3.437737 9.030774 
1 1 1   -6   12   13 o  137.489   7.0180 15593.71  1558.44 12575.54  2085.37 19411.60  2345.43  121.995   10.655  152.326   9.5498 -30.33097 14.30852 
1 1 1   -6   12   14 o   23.710   8.1320  432.394  376.797  284.470  906.427  463.295  414.289   28.891   11.929   24.633   8.5225 4.257807 14.66102 
1 1 1   -6   12   15 o   94.505   6.9305  7442.69  1053.98   0.0000   0.0000  7442.69  1053.98  ?   ?    94.505   6.9305 0.000000 6.930483 
1 1 1   -6   12   16 o   81.457   9.3653  5700.56  1213.76   0.0000   0.0000  5700.56  1213.76  ?   ?    81.457   9.3653 0.000000 9.365333 
1 1 1   -6   12   17 o   90.559   7.1574  6928.65  1041.81  6928.65  1041.81   0.0000   0.0000   90.559   7.1574  ?   ?  0.000000 7.157388 
1 1 1   -6   12   18 o   84.340   9.2702  6128.66  1246.09  6128.66  1246.09   0.0000   0.0000   84.340   9.2702  ?   ?  0.000000 9.270167 
1 1 1   -6   13    1 o   22.251   7.8164  358.892  349.117  279.796  437.794  497.046  578.595   22.391   8.5952   27.250   10.000 -4.858852 13.18630 
1 1 1   -6   13    2 o  130.400   4.7658 13847.69  1007.09 14199.97  1432.55 13503.47  1416.06  131.549   6.7426  128.251   6.8381 3.298477 9.603231 
1 1 1   -6   13    3 f  257.021   7.7291 54278.28  3219.22 54742.12  4556.04 53815.82  4549.29  256.321   10.969  254.092   11.048 2.229004 15.56836 
1 1 1   -6   13    4 o  129.764   7.0377 13848.68  1474.40 12947.21  2137.94 14666.25  2036.03  124.243   10.724  132.747   9.5280 -8.504303 14.34499 
1 1 1   -6   13    5 o  209.624   9.1278 36370.65  3100.74 36370.65  3100.74   0.0000   0.0000  209.624   9.1278  ?   ?  0.000000 9.127847 
1 1 1   -6   13    6 o  224.105   6.9551 41240.17  2525.86 41930.74  3577.94 40554.08  3566.31  224.491   9.8351  220.695   9.9718 3.796722 14.00587 
1 1 1   -6   13    7 o  111.323   9.2577 10372.37  1654.95 10372.37  1654.95   0.0000   0.0000  111.323   9.2577  ?   ?  0.000000 9.257689 
1 1 1   -6   13    8 o  147.489   5.3435 17799.35  1277.14 17435.66  1812.59 18157.92  1799.78  145.005   7.7417  148.079   7.5249 -3.073608 10.79618 
1 1 1   -6   13    9 o  126.062   7.1654 13154.64  1457.75 13154.64  1457.75   0.0000   0.0000  126.062   7.1654  ?   ?  0.000000 7.165377 
1 1 1   -6   13   10 o   91.534   6.4253  6912.28  947.041  6637.36  1404.57  7141.46  1282.39   88.588   9.9564   92.383   8.6673 -3.795021 13.20044 
1 1 1   -6   13   11 o   96.856   5.3169  7688.83  831.328  6659.94  1025.84  9657.28  1418.92   89.706   7.1151  107.790   8.1842 -18.08456 10.84460 
1 1 1   -6   13   13 f   93.508   5.2093  7195.56  786.234  7124.66  1302.97  7236.16  985.967   91.723   8.8770   93.355   6.5589 -1.632668 11.03725 
1 1 1   -6   13   14 o   97.330   4.8607  7764.37  766.658  7282.79  1088.32  8238.75  1080.16   93.355   7.2508   99.526   6.7369 -6.171112 9.897479 
1 1 1   -6   13   15 o   45.810   9.4828  1850.30  680.783  2304.31  1333.20  1690.17  791.796   49.397   15.183   43.260   11.205 6.137310 18.87036 
1 1 1   -6   13   16 o   35.349   14.483  715.638  1323.15  715.638  1323.15   0.0000   0.0000   35.349   14.483  ?   ?  0.000000 14.48342 
1 1 1   -6   13   17 o   33.651   14.147  425.036  1308.82   0.0000   0.0000  425.036  1308.82  ?   ?    33.651   14.147 0.000000 14.14680 
1 1 1   -6   14    1 o  155.743   6.1252 19831.11  1545.92 20407.26  1886.54 18653.40  2697.22  157.669   7.3835  149.090   11.247 8.579742 13.45371 
1 1 1   -6   14    2 o  145.400   7.2495 17355.66  1708.17 17355.66  1708.17   0.0000   0.0000  145.400   7.2495  ?   ?  0.000000 7.249528 
1 1 1   -6   14    3 o  112.866   9.0150 10608.02  1635.10   0.0000   0.0000 10608.02  1635.10  ?   ?   112.866   9.0150 0.000000 9.015006 
1 1 1   -6   14    4 o  104.871   5.2084  8981.41  885.153  8718.57  1105.11  9451.81  1478.42  102.863   6.6655  106.531   8.6381 -3.668053 10.91084 
1 1 1   -6   14    5 o   97.650   4.5047  7775.86  712.850  7657.02  1021.64  7888.62  995.128   96.338   6.5835   97.861   6.3086 -1.523132 9.118155 
1 1 1   -6   14    6 o  148.427   7.6678 18259.91  1838.03 20267.11  2563.89 16137.65  2636.36  155.046   10.262  137.313   11.967 17.73241 15.76499 
1 1 1   -6   14    7 o  110.628   7.0543 10129.02  1258.08 11203.19  1843.23  9192.17  1721.39  115.198   9.9720  104.113   10.340 11.08525 14.36480 
1 1 1   -6   14    8 o   39.303   8.1796  1323.91  504.019  1485.65  597.377  924.302  938.961   41.494   9.1317   35.374   12.776 6.119930 15.70372 
1 1 1   -6   14    9 o   96.053   7.0095  7624.14  1083.53  6886.35  1708.70  8120.36  1401.31   89.552   12.083   98.584   8.8663 -9.031624 14.98675 
1 1 1   -6   14   10 o  214.700   6.6005 37877.15  2296.48 37552.10  3258.22 38198.05  3237.31  212.216   9.4743  214.126   9.3295 -1.909180 13.29667 
1 1 1   -6   14   11 o  127.144   7.3463 13435.13  1507.18 12987.53  2010.78 14009.03  2276.88  123.623   10.126  127.831   11.101 -4.207840 15.02590 
1 1 1   -6   14   12 o   60.568   7.8235  3107.49  749.942   0.0000   0.0000  3107.49  749.942  ?   ?    60.568   7.8235 0.000000 7.823458 
1 1 1   -6   14   13 o   87.051   5.1680  6245.99  725.770  5664.39  997.869  6899.20  1057.51   82.077   7.5882   90.782   7.2488 -8.704895 10.49411 
1 1 1   -6   14   14 o   91.544   7.3666  7083.29  1083.57  7603.89  1854.74  6813.53  1335.11   91.203   12.910   88.617   9.4424 2.585434 15.99452 
1 1 1   -6   14   15 o   19.162   7.9722   94.810  409.232 -15.3508  575.637  207.380  581.897   21.129   9.1435   23.368   9.5932 -2.239170 13.25268 
1 1 1   -6   14   16 o  126.017   13.125 14378.67  2640.92   0.0000   0.0000 14378.67  2640.92  ?   ?   126.017   13.125 0.000000 13.12470 
1 1 1   -6   15    1 o  170.799   6.5817 23939.29  1821.71 24794.20  2217.17 22162.98  3195.93  173.344   7.8928  161.413   12.311 11.93161 14.62381 
1 1 1   -6   15    2 o  134.349   10.448 15206.33  2256.78 15206.33  2256.78   0.0000   0.0000  134.349   10.448  ?   ?  0.000000 10.44785 
1 1 1   -6   15    3 o   77.620   6.2915  4977.22  784.570  4977.22  784.570   0.0000   0.0000   77.620   6.2915  ?   ?  0.000000 6.291524 
1 1 1   -6   15    4 o   77.669   6.4470  4989.19  804.110  5116.23  1068.56  4823.33  1220.99   78.058   8.5895   75.199   10.289 2.859406 13.40346 
1 1 1   -6   15    5 o  107.704   6.8187  9578.63  1183.98 10463.72  1620.74  8565.80  1733.76  111.824   9.0205  100.394   10.828 11.43035 14.09325 
1 1 1   -6   15    6 o   59.412   4.9971  2901.43  476.647  3036.76  703.276  2786.46  648.243   60.308   7.3480   57.799   7.0682 2.509018 10.19565 
1 1 1   -6   15    7 o  116.030   5.0992 10991.73  958.795 11271.54  1374.46 10726.52  1338.15  116.819   7.2970  113.953   7.2845 2.865997 10.31066 
1 1 1   -6   15    8 o   80.044   13.447  5613.23  1682.35  5613.23  1682.35   0.0000   0.0000   80.044   13.447  ?   ?  0.000000 13.44651 
1 1 1   -6   15    9 o  106.660   5.9008  9373.45  1015.95  9928.08  1229.50  8179.60  1803.85  109.426   6.9698   97.277   11.676 12.14835 13.59818 
1 1 1   -6   15   10 o   66.459   14.001  4032.52  1460.32   0.0000   0.0000  4032.52  1460.32  ?   ?    66.459   14.001 0.000000 14.00121 
1 1 1   -6   15   11 o   22.827   9.2952  197.529  540.762   0.0000   0.0000  197.529  540.762  ?   ?    22.827   9.2952 0.000000 9.295187 
1 1 1   -6   15   12 o  110.961   5.6190 10189.10  1007.09 10071.99  1486.00 10288.58  1369.58  108.883   8.4888  110.504   7.6961 -1.621574 11.45823 
1 1 1   -6   15   13 o  104.234   8.4336  9313.35  1412.35  9887.83  2498.48  9043.56  1712.16  101.053   15.772  101.136   10.605 -0.8350372E-01 19.00575 
1 1 1   -6   15   14 o   46.549   10.486  1943.39  771.974  1943.39  771.974   0.0000   0.0000   46.549   10.486  ?   ?  0.000000 10.48556 
1 1 1   -6   16    1 o   91.990   6.1689  6965.08  914.289  7537.71  1393.73  6532.50  1211.36   94.847   9.1827   88.436   8.5597 6.411613 12.55350 
1 1 1   -6   16    2 o   70.448   5.8402  4088.01  660.720  4100.91  765.706  4050.41  1307.34   70.358   6.8005   68.319   12.259 2.039314 14.01889 
1 1 1   -6   16    3 o   25.961   9.8361  411.358  568.664  407.145  682.240  420.948  1029.29   27.415   10.673   31.793   12.869 -4.377895 16.71863 
1 1 1   -6   16    4 o   50.757   11.453  2243.89  919.670  2243.89  919.670   0.0000   0.0000   50.757   11.453  ?   ?  0.000000 11.45318 
1 1 1   -6   16    5 o  161.043   7.4101 21352.06  1933.84 25946.75  2797.66 17147.92  2676.12  176.218   9.8362  142.222   11.716 33.99583 15.29722 
1 1 1   -6   16    6 o   53.868   8.1104  2453.13  686.036  1179.65  1331.87  2913.03  800.383   40.513   15.115   58.630   8.6869 -18.11710 17.43377 
1 1 1   -6   16    7 o   92.892   6.9963  7171.60  1045.44  6724.56  1695.49  7445.82  1327.93   87.716   12.263   93.979   8.8227 -6.263824 15.10714 
1 1 1   -6   16    8 o   93.452   5.5258  7202.69  833.118  6816.18  1401.27  7414.02  1036.14   89.218   9.8566   94.390   6.8197 -5.172211 11.98586 
1 1 1   -6   16    9 o   55.246   15.197  2840.32  1403.14   0.0000   0.0000  2840.32  1403.14  ?   ?    55.246   15.197 0.000000 15.19713 
1 1 1   -6   16   10 f   67.228   6.4178  3779.03  690.694  3930.51  1289.06  3718.03  818.031   65.931   12.523   66.210   7.7719 -0.2795334 14.73864 
1 1 1   -6   16   11 o   30.157   10.629  732.848  645.916  629.793  878.588  854.060  952.852   30.986   12.098   33.710   12.742 -2.724506 17.57054 
1 1 1   -6   16   12 o   23.098   10.288 -193.6611  777.813 -655.9858  1920.53 -102.9495  850.705   33.747   15.478   24.797   10.915 8.949890 18.93953 
1 1 1   -6   16   13 o  130.789   6.7839 14300.21  1432.90 15696.01  1867.72 12303.39  2233.94  135.846   8.5274  117.621   11.883 18.22463 14.62610 
1 1 1   -6   17    1 o  141.471   5.3957 16346.48  1236.99 20389.11  1578.73  9917.83  1990.83  157.805   6.1735  108.127   11.540 49.67739 13.08752 
1 1 1   -6   17    2 o   42.193   17.074  888.862  1811.58   0.0000   0.0000  888.862  1811.58  ?   ?    42.193   17.074 0.000000 17.07424 
1 1 1   -6   17    3 o   64.396   9.4746  3529.74  959.178  4667.25  1167.22  1164.07  1683.27   74.044   9.9820   42.779   16.734 31.26499 19.48503 
1 1 1   -6   17    4 o  121.853   6.1889 12244.09  1218.09 13098.68  1445.78 10153.59  2261.25  125.692   7.1274  107.616   13.246 18.07590 15.04176 
1 1 1   -6   17    6 o  234.254   10.349 46636.17  3928.62 49020.04  5634.88 44381.42  5480.16  234.005   14.937  222.081   15.321 11.92322 21.39774 
1 1 1   -6   17    7 o   37.686   7.6341  1222.96  450.240  1310.14  773.999  1178.38  553.528   38.608   11.507   36.682   9.2992 1.926476 14.79444 
1 1 1   -6   17    8 o   40.639   11.855  1484.74  829.020  1503.57  997.342  1442.65  1491.23   41.050   13.204   42.334   15.955 -1.283630 20.71018 
1 1 1   -6   17    9 o   40.069   8.1130  1404.46  508.725  1389.80  833.748  1413.16  642.109   39.127   12.004   39.649   9.9961 -0.5222511 15.62103 
1 1 1   -6   17   10 o   32.851   11.324  898.855  731.123  447.136  2088.96  961.912  780.487   39.604   17.276   33.877   11.699 5.727444 20.86453 
1 1 1   -6   17   11 o   51.462   13.183  2462.09  1104.32  2267.40  2362.42  2516.53  1249.20   50.580   19.814   51.585   14.396 -1.005424 24.49132 
1 1 1   -6   18    1 o   85.145   10.587  6226.50  1429.26  6226.50  1429.26   0.0000   0.0000   85.145   10.587  ?   ?  0.000000 10.58703 
1 1 1   -6   18    2 o   22.300   8.1130  344.854  379.657  296.207  640.970  371.145  471.210   25.475   10.210   23.966   8.9811 1.509457 13.59774 
1 1 1   -6   18    3 o   40.698   7.0937  1408.24  450.831  1326.02  704.332  1465.30  586.786   38.875   10.796   41.053   9.0626 -2.177898 14.09535 
1 1 1   -6   18    5 f   92.838   8.9934  7344.58  1336.07   0.0000   0.0000  7344.58  1336.07  ?   ?    92.838   8.9934 0.000000 8.993435 
1 1 1   -6   18    6 o  105.626   8.7583  9540.98  1485.63  9281.93  1842.55 10022.30  2511.53  102.445   11.286  102.871   15.551 -0.4266739 19.21469 
1 1 1   -6   18    7 o   83.252   8.8999  5976.21  1182.10  6114.76  1480.57  5732.59  1963.26   82.735   11.341   76.433   16.345 6.302078 19.89466 
1 1 1   -6   18    8 o   42.457   8.2111  1566.93  544.510  1381.22  864.141  1689.23  701.237   39.297   12.248   43.509   10.134 -4.211220 15.89715 
1 1 1   -6   18    9 o  107.319   7.6757  9710.82  1326.08  9696.23  1566.40  9747.73  2491.39  106.360   9.1779  101.723   15.612 4.637711 18.11016 
1 1 1   -6   19    1 o   55.382   8.3449  2624.85  725.691   0.0000   0.0000  2624.85  725.691  ?   ?    55.382   8.3449 0.000000 8.344867 
1 1 1   -6   19    2 o  102.499   10.759  9163.46  1760.43  9163.46  1760.43   0.0000   0.0000  102.499   10.759  ?   ?  0.000000 10.75892 
1 1 1   -6   19    3 o  139.160   11.738 17144.46  2622.29 17144.46  2622.29   0.0000   0.0000  139.160   11.738  ?   ?  0.000000 11.73769 
1 1 1   -6   19    4 o   65.748   13.010  3979.53  1337.08  3979.53  1337.08   0.0000   0.0000   65.748   13.010  ?   ?  0.000000 13.00983 
1 1 1   -6   19    5 o   60.416   9.9031  3193.53  935.975  3359.50  999.667  2014.16  2664.80   61.800   10.348   50.554   20.615 11.24601 23.06661 
1 1 1   -6   19    6 o   31.871   14.258 -282.9597  1512.09 -282.9597  1512.09   0.0000   0.0000   31.871   14.258  ?   ?  0.000000 14.25841 
1 1 1   -6   19    7 o   53.428   15.409  2733.56  1407.68  449.736  1583.11 11359.01  3076.59   36.221   15.409  107.220   18.367 -70.99861 23.97479 
1 1 1   -6   20    1 o   15.903   7.3587 -350.8654  447.968   0.0000   0.0000 -350.8654  447.968  ?   ?    15.903   7.3587 0.000000 7.358683 
1 1 1   -6   20    2 o   95.249   9.1213  7732.12  1390.69   0.0000   0.0000  7732.12  1390.69  ?   ?    95.249   9.1213 0.000000 9.121282 
1 1 1   -6   20    3 o   96.673   7.2069  7826.15  1120.93   0.0000   0.0000  7826.15  1120.93  ?   ?    96.673   7.2069 0.000000 7.206901 
1 1 1   -5  -20    1 o   70.978   10.723  4367.92  1194.97  5455.07  1764.65  3447.19  1623.97   77.544   14.578   60.704   16.205 16.83986 21.79727 
1 1 1   -5  -20    2 o   36.116   15.043  487.877  1459.33   0.0000   0.0000  487.877  1459.33  ?   ?    36.116   15.043 0.000000 15.04278 
1 1 1   -5  -20    3 o   45.344   20.279 -128.5099  3055.99   0.0000   0.0000 -128.5099  3055.99  ?   ?    45.344   20.279 0.000000 20.27921 
1 1 1   -5  -20    4 o   35.334   15.139  213.474  1548.00  590.387  1758.48 -1084.2900  3262.99   39.279   16.449   43.707   20.093 -4.427994 25.96785 
1 1 1   -5  -20    5 o   31.165   14.206 -720.4311  1585.35 -665.3878  1774.82 -937.7258  3526.36   33.369   15.141   45.816   20.999 -12.44769 25.88788 
1 1 1   -5  -20    6 o   45.024   16.508  1615.22  1576.19  1658.39  1712.82  1376.59  4027.28   46.006   17.146   55.636   24.131 -9.630535 29.60180 
1 1 1   -5  -20    7 o  103.779   11.026  9230.68  1825.96  9502.21  1986.75  7753.95  4633.30  104.847   11.904   83.407   28.517 21.44038 30.90204 
1 1 1   -5  -20    8 o   50.872   16.519  2305.07  1558.17  2659.61  1673.96   5.0007  4263.62   54.098   17.076   53.009   23.812 1.089218 29.30218 
1 1 1   -5  -20    9 o  125.653   9.0533 13238.30  1831.11 14124.52  2805.70 12580.75  2416.77  127.052   13.852  120.642   12.545 6.409485 18.68824 
1 1 1   -5  -20   10 o  127.216   11.846 13871.00  2414.07 16077.89  2814.92  7734.98  4693.75  136.367   12.891   84.389   28.703 51.97808 31.46511 
1 1 1   -5  -20   11 o  128.554   22.840 16114.68  4583.90 10638.12  5986.02 23879.39  7127.65   94.953   32.414  147.395   30.832 -52.44179 44.73535 
1 1 1   -5  -19    1 o   50.261   14.208  2308.25  1208.72  2489.77  1402.61  1784.46  2382.62   51.938   15.492   49.495   19.736 2.442707 25.09048 
1 1 1   -5  -19    2 o  133.247   6.8096 14706.79  1465.50 16144.89  2189.48 13539.57  1972.52  138.018   9.8541  126.425   9.7020 11.59283 13.82862 
1 1 1   -5  -19    3 o   85.545   7.9520  6128.37  1089.75  7395.68  1711.68  5264.56  1413.15   92.421   11.690   77.836   11.554 14.58432 16.43643 
1 1 1   -5  -19    4 o   93.609   8.2347  7338.04  1236.46  8064.35  1832.19  6730.62  1675.53   96.506   11.973   88.016   12.065 8.490341 16.99710 
1 1 1   -5  -19    5 o   35.295   12.933  910.183  967.211  820.425  1324.76  1012.65  1415.43   37.462   14.786   39.614   15.387 -2.151691 21.33986 
1 1 1   -5  -19    6 o  117.945   7.6441 11564.41  1453.18 11341.62  2071.33 11780.36  2039.26  115.132   11.245  117.580   10.824 -2.448204 15.60827 
1 1 1   -5  -19    7 o  101.257   8.2396  8574.43  1340.31  8281.49  1903.73  8862.35  1887.33   97.685   12.299  101.402   11.700 -3.717552 16.97493 
1 1 1   -5  -19    8 o   69.959   13.020  4341.19  1421.75  4723.02  1655.40  3267.67  2775.67   72.289   14.633   59.959   21.918 12.33010 26.35386 
1 1 1   -5  -19    9 o  104.153   8.2693  9090.58  1384.22  9401.43  2070.73  8839.46  1861.17  103.762   12.571  101.132   11.564 2.630013 17.08133 
1 1 1   -5  -19   10 o   68.769   14.828  4318.23  1603.83  4295.40  1745.29  4442.19  4066.66   67.976   16.093   67.305   26.098 0.6712265 30.66089 
1 1 1   -5  -19   11 o   60.542   15.903  3397.11  1580.37  3546.56  1689.08  2346.99  4477.39   61.627   16.559   60.399   25.809 1.228683 30.66419 
1 1 1   -5  -19   12 o   81.182   9.7361  5598.46  1255.30  5368.79  1851.53  5793.82  1707.70   76.984   15.380   80.987   13.486 -4.003448 20.45494 
1 1 1   -5  -19   13 o   24.763   11.547 -961.2735  1136.05 -2052.8230  1855.60 -306.8290  1436.81   29.641   14.104   31.738   14.067 -2.096922 19.91965 
1 1 1   -5  -19   14 o  146.426   8.8648 17882.08  2093.58 22661.57  2902.58 12699.13  3022.61  163.675   11.007  119.458   16.017 44.21699 19.43484 
1 1 1   -5  -18    1 o   69.257   8.8193  4053.95  967.364  4169.72  1378.08  3941.48  1358.26   68.778   12.836   66.751   13.024 2.027718 18.28658 
1 1 1   -5  -18    2 o   65.147   7.9469  3563.58  821.585  3451.27  1153.73  3679.13  1170.24   62.862   11.758   65.038   11.525 -2.175991 16.46450 
1 1 1   -5  -18    3 o   32.372   11.099  823.752  701.937  931.661  981.999  711.013  1003.74   35.736   13.041   33.833   13.008 1.902496 18.41940 
1 1 1   -5  -18    4 o   33.934   13.267  659.779  1057.71  659.779  1057.71   0.0000   0.0000   33.934   13.267  ?   ?  0.000000 13.26747 
1 1 1   -5  -18    5 o   32.511   13.940   74.362  1314.52 -242.7189  2979.44  151.002  1464.80   45.518   20.212   34.586   14.770 10.93224 25.03317 
1 1 1   -5  -18    6 o  117.436   20.870 12966.89  3826.14 12966.89  3826.14   0.0000   0.0000  117.436   20.870  ?   ?  0.000000 20.86970 
1 1 1   -5  -18    7 o   34.485   14.380  348.593  1335.76 -57.8624  3088.29  442.130  1481.51   46.955   20.726   36.531   15.181 10.42334 25.69152 
1 1 1   -5  -18    9 o  126.086   10.921 13435.27  2209.38 16175.78  4614.03 12619.97  2516.65  130.419   22.653  121.133   13.025 9.286522 26.13103 
1 1 1   -5  -18   10 o  110.455   11.218 10347.98  1980.04  8754.83  4194.26 10804.85  2246.07   92.805   26.548  112.272   12.560 -19.46695 29.36976 
1 1 1   -5  -18   11 o   36.809   14.547  743.722  1283.62  756.544  3672.63  741.938  1370.03   53.451   23.113   37.566   14.970 15.88483 27.53769 
1 1 1   -5  -18   12 o   71.462   13.271  4498.37  1480.24  4670.98  3993.21  4470.87  1593.79   70.341   26.187   70.783   14.385 -0.4421158 29.87772 
1 1 1   -5  -18   13 o   45.705   15.043  1807.99  1290.59  2390.78  3429.08  1711.81  1393.02   57.626   23.430   45.176   15.628 12.45028 28.16327 
1 1 1   -5  -18   14 o  124.263   7.6447 12844.16  1531.96 11698.29  1969.23 14600.68  2438.13  117.244   10.475  130.353   11.665 -13.10842 15.67808 
1 1 1   -5  -18   15 o   25.139   11.324 -412.0728  971.758 -337.1166  1265.63 -519.7239  1516.75   29.522   13.138   31.570   14.191 -2.047922 19.33834 
1 1 1   -5  -18   16 o  141.286   9.3559 16687.68  2129.98 18022.67  3248.21 15680.59  2821.22  144.133   14.087  134.996   13.059 9.137451 19.20895 
1 1 1   -5  -17    1 o  331.126   24.180 101756.00 12885.13 101756.00 12885.13   0.0000   0.0000  331.126   24.180  ?   ?  0.000000 24.17979 
1 1 1   -5  -17    2 o  121.027   24.179 13786.85  4576.19 13786.85  4576.19   0.0000   0.0000  121.027   24.179  ?   ?  0.000000 24.17874 
1 1 1   -5  -17    3 o   71.885   14.984  4542.61  1688.91   0.0000   0.0000  4542.61  1688.91  ?   ?    71.885   14.984 0.000000 14.98377 
1 1 1   -5  -17    4 o   83.742   16.527  6200.69  2163.15   0.0000   0.0000  6200.69  2163.15  ?   ?    83.742   16.527 0.000000 16.52666 
1 1 1   -5  -17    5 o   47.560   18.063  1518.84  1920.54   0.0000   0.0000  1518.84  1920.54  ?   ?    47.560   18.063 0.000000 18.06262 
1 1 1   -5  -17    6 o  174.840   13.146 25811.50  3697.30 26457.27  5445.24 25259.10  5036.23  172.757   19.808  169.588   18.633 3.169022 27.19449 
1 1 1   -5  -17    7 o  233.638   7.5666 44773.30  2864.84 40169.22  3996.06 49642.04  4109.31  219.415   11.277  244.717   10.362 -25.30171 15.31459 
1 1 1   -5  -17    8 o   49.191   13.082  2106.38  1060.94  1332.21  1485.96  2911.41  1515.27   43.357   16.007   57.431   15.790 -14.07372 22.48495 
1 1 1   -5  -17    9 o   28.619   13.474 -1608.8051  1611.23   0.0000   0.0000 -1608.8051  1611.23  ?   ?    28.619   13.474 0.000000 13.47430 
1 1 1   -5  -17   10 o  146.028   8.8363 17681.37  2081.20 16302.87  4047.44 18176.86  2426.57  134.807   19.059  147.509   10.214 -12.70197 21.62306 
1 1 1   -5  -17   11 o   77.635   10.771  5126.57  1318.59  6288.55  3637.21  4950.75  1414.84   80.250   25.147   75.886   11.896 4.364334 27.81907 
1 1 1   -5  -17   12 o   73.092   18.901  4948.19  2255.38  6213.82  3497.66  4047.39  2950.80   79.653   24.611   66.499   22.758 13.15430 33.52053 
1 1 1   -5  -17   13 o  113.046   21.223 11905.92  3745.20 11905.92  3745.20   0.0000   0.0000  113.046   21.223  ?   ?  0.000000 21.22330 
1 1 1   -5  -17   14 o   76.793   12.584  5110.26  1511.78  4137.94  3409.09  5348.27  1686.69   67.676   24.357   78.106   13.832 -10.42976 28.01029 
1 1 1   -5  -17   15 o  157.717   10.566 21000.22  2685.01 19252.96  4474.83 21983.19  3356.34  144.182   19.665  159.701   13.084 -15.51909 23.61952 
1 1 1   -5  -17   17 o  114.952   10.154 11153.55  1872.07 11346.53  2165.43 10582.54  3724.85  115.176   11.767  104.222   22.697 10.95436 25.56623 
1 1 1   -5  -17   18 o   82.021   10.683  5725.61  1386.25  7079.88  2044.31  4572.81  1886.12   89.669   14.569   70.878   16.696 18.79158 22.15851 
1 1 1   -5  -16    1 o   29.398   11.964  323.035  895.354   0.0000   0.0000  323.035  895.354  ?   ?    29.398   11.964 0.000000 11.96448 
1 1 1   -5  -16    2 o  119.879   8.5235 11929.38  1645.05 11929.38  1645.05   0.0000   0.0000  119.879   8.5235  ?   ?  0.000000 8.523503 
1 1 1   -5  -16    3 o   51.967   13.425  2378.31  1138.60  2378.31  1138.60   0.0000   0.0000   51.967   13.425  ?   ?  0.000000 13.42511 
1 1 1   -5  -16    4 o   57.645   11.266  2870.52  1014.71  2971.30  1133.87  2465.21  2273.86   58.368   12.372   55.152   19.887 3.215969 23.42126 
1 1 1   -5  -16    5 o  144.790   8.6440 17374.03  2018.94 16160.16  2535.30 19478.06  3337.88  138.485   11.398  150.816   13.811 -12.33122 17.90703 
1 1 1   -5  -16    6 o   75.243   10.347  4790.84  1228.27  5387.23  1401.19  2811.99  2552.35   79.600   11.170   58.523   21.074 21.07734 23.85101 
1 1 1   -5  -16    7 o   58.094   11.737  2917.80  1066.89  2864.91  1175.52  3164.94  2541.05   57.258   12.970   60.903   21.105 -3.645039 24.77146 
1 1 1   -5  -16    8 o   97.822   9.7308  7990.22  1522.09  8033.52  1794.19  7879.04  2874.91   97.501   11.582   93.222   19.650 4.278969 22.80921 
1 1 1   -5  -16    9 o   48.533   20.277  764.281  2663.24   0.0000   0.0000  764.281  2663.24  ?   ?    48.533   20.277 0.000000 20.27702 
1 1 1   -5  -16   11 o  138.399   10.342 15924.17  2302.78 19265.54  2819.54  9230.25  3990.77  151.842   11.545   99.142   24.879 52.70025 27.42756 
1 1 1   -5  -16   12 o   45.544   16.065  1598.26  1476.02  289.572  1576.80 10866.06  4196.10   37.030   15.545  107.493   24.618 -70.46309 29.11551 
1 1 1   -5  -16   13 o   52.060   10.502  2329.39  855.449  2392.53  1372.96  2289.32  1093.69   52.288   15.257   51.158   13.127 1.129841 20.12750 
1 1 1   -5  -16   14 o   86.295   7.4919  6170.08  1037.29  5988.05  1412.37  6383.23  1528.39   84.086   10.601   86.666   11.140 -2.579361 15.37794 
1 1 1   -5  -16   15 o   31.675   11.611  695.501  779.650  558.271  976.779  936.418  1294.21   32.379   12.723   38.538   14.782 -6.159019 19.50338 
1 1 1   -5  -16   16 o   58.095   8.3060  2840.71  759.711  2685.51  856.833  3411.25  1642.82   56.065   9.7869   61.513   16.241 -5.448444 18.96180 
1 1 1   -5  -16   17 o   73.508   7.4413  4503.82  874.204  5127.83  1044.77  3046.80  1596.46   78.206   8.3738   57.811   16.324 20.39545 18.34675 
1 1 1   -5  -16   18 o   51.306   16.308  2352.50  1524.79   0.0000   0.0000  2352.50  1524.79  ?   ?    51.306   16.308 0.000000 16.30822 
1 1 1   -5  -16   19 o   85.824   8.6284  6161.81  1183.78  5796.03  1618.67  6582.40  1735.69   81.784   12.619   87.242   12.646 -5.458778 17.86502 
1 1 1   -5  -15    1 o   28.221   10.700  487.883  673.274  586.058  763.418  144.257  1428.25   30.340   11.419   34.404   14.636 -4.063780 18.56355 
1 1 1   -5  -15    2 o   88.372   15.037  6838.51  2076.34   0.0000   0.0000  6838.51  2076.34  ?   ?    88.372   15.037 0.000000 15.03720 
1 1 1   -5  -15    3 o  123.276   13.408 12982.82  2635.28 12982.82  2635.28   0.0000   0.0000  123.276   13.408  ?   ?  0.000000 13.40770 
1 1 1   -5  -15    4 o  111.204   7.9931 10223.45  1430.83 10223.45  1430.83   0.0000   0.0000  111.204   7.9931  ?   ?  0.000000 7.993103 
1 1 1   -5  -15    5 o   74.856   7.9462  4657.63  949.189  4769.46  1048.80  4151.38  2231.54   75.568   8.7248   67.603   19.373 7.964310 21.24687 
1 1 1   -5  -15    6 o   80.540   5.5241  5318.39  716.631  5549.99  1005.52  5079.31  1021.61   81.848   7.6704   78.149   8.1885 3.699577 11.21995 
1 1 1   -5  -15    7 o  104.795   8.1502  9092.08  1373.21  7897.25  1615.88 12198.22  2605.36   96.943   10.451  119.351   13.720 -22.40813 17.24713 
1 1 1   -5  -15    8 o  262.331   11.809 57663.19  5020.25   0.0000   0.0000 57663.19  5020.25  ?   ?   262.331   11.809 0.000000 11.80918 
1 1 1   -5  -15    9 o  222.291   7.1074 40542.57  2560.28 40241.87  3601.06 40849.96  3640.84  220.074   10.097  221.710   10.134 -1.636780 14.30540 
1 1 1   -5  -15   10 o  115.112   6.3602 10874.62  1181.84 11014.46  1884.49 10783.96  1517.31  114.712   10.245  114.137   8.2592 0.5754318 13.15978 
1 1 1   -5  -15   11 o  134.957   15.271 15704.56  3280.98   0.0000   0.0000 15704.56  3280.98  ?   ?   134.957   15.271 0.000000 15.27078 
1 1 1   -5  -15   12 o  110.510   16.504 10625.77  2864.97   0.0000   0.0000 10625.77  2864.97  ?   ?   110.510   16.504 0.000000 16.50357 
1 1 1   -5  -15   13 o   29.247   12.415   63.837  1023.70  461.098  1117.24 -2014.9360  2555.71   33.368   13.442   37.353   17.384 -3.984531 21.97504 
1 1 1   -5  -15   14 f  178.790   9.4281 26414.05  2721.99 20728.51  3364.86 37179.46  4630.16  156.752   13.374  210.055   13.677 -53.30287 19.12921 
1 1 1   -5  -15   15 o   88.285   9.8518  6529.69  1385.44  5879.53  1563.24  8910.07  2991.13   83.072   11.957   99.382   19.268 -16.31028 22.67639 
1 1 1   -5  -15   16 o  118.155   7.9230 11552.59  1508.25 11459.92  2099.73 11651.38  2167.88  116.457   11.267  117.312   11.553 -0.8550415 16.13765 
1 1 1   -5  -15   17 o  160.241   5.8731 20995.80  1525.10 19186.39  1982.36 23619.91  2387.29  152.372   8.0569  168.814   8.7566 -16.44287 11.89922 
1 1 1   -5  -15   18 o  196.917   8.7197 32136.72  2782.55 27886.75  3755.73 37308.22  4142.95  180.655   12.914  209.596   12.251 -28.94104 17.80035 
1 1 1   -5  -15   19 o   98.678   12.600  8459.52  1968.83   0.0000   0.0000  8459.52  1968.83  ?   ?    98.678   12.600 0.000000 12.59972 
1 1 1   -5  -15   20 o  112.920   7.9417 10586.46  1444.00  9508.47  2091.86 11567.70  1995.77  105.121   12.526  116.974   10.645 -11.85364 16.43851 
1 1 1   -5  -15   21 o   45.386   14.580  1760.86  1216.28  758.586  1730.96  2738.32  1709.40   40.755   16.617   55.371   17.221 -14.61572 23.93109 
1 1 1   -5  -14    1 o   51.300   8.9011  2227.75  713.138  1878.59  1679.98  2304.49  787.621   48.837   17.147   52.014   9.7010 -3.177662 19.70093 
1 1 1   -5  -14    2 o   48.066   7.2268  1933.05  545.487  2063.82  811.259  1825.14  736.955   49.008   10.529   46.103   10.140 2.905201 14.61759 
1 1 1   -5  -14    3 o   32.018   10.750  802.525  658.310   0.0000   0.0000  802.525  658.310  ?   ?    32.018   10.750 0.000000 10.75015 
1 1 1   -5  -14    4 o   41.833   10.649  1505.38  723.785   0.0000   0.0000  1505.38  723.785  ?   ?    41.833   10.649 0.000000 10.64916 
1 1 1   -5  -14    5 f  157.055   8.5448 20335.47  2166.57 20335.47  2166.57   0.0000   0.0000  157.055   8.5448  ?   ?  0.000000 8.544844 
1 1 1   -5  -14    6 o  119.593   7.5068 11763.19  1447.47 11763.19  1447.47   0.0000   0.0000  119.593   7.5068  ?   ?  0.000000 7.506837 
1 1 1   -5  -14    7 o   38.023   10.978  1226.70  714.195   0.0000   0.0000  1226.70  714.195  ?   ?    38.023   10.978 0.000000 10.97830 
1 1 1   -5  -14    8 o  132.602   8.0984 14485.80  1731.88   0.0000   0.0000 14485.80  1731.88  ?   ?   132.602   8.0984 0.000000 8.098367 
1 1 1   -5  -14    9 o   50.502   7.3631  2132.01  584.870  1975.48  847.495  2274.34  808.169   47.843   11.139   51.610   10.024 -3.767265 14.98568 
1 1 1   -5  -14   10 o   60.372   5.7571  3000.91  556.420  3123.93  812.928  2892.47  763.216   61.073   8.4393   58.771   8.2401 2.302334 11.79501 
1 1 1   -5  -14   11 o  277.893   8.5142 63608.22  3834.21 67653.43  5447.98 59638.12  5397.17  284.454   11.819  266.589   12.493 17.86484 17.19756 
1 1 1   -5  -14   12 o  150.322   6.8390 18514.17  1665.98 22020.51  3290.11 17305.14  1931.98  161.336   12.686  144.737   8.2713 16.59879 15.14465 
1 1 1   -5  -14   13 o  133.512   7.1847 14655.30  1548.77 14940.78  3004.40 14551.98  1807.43  132.083   14.263  132.674   8.4506 -0.5908051 16.57828 
1 1 1   -5  -14   14 o  103.956   7.5502  8900.88  1263.26  8221.74  1430.14 11312.15  2694.75   99.555   8.9606  114.846   14.825 -15.29135 17.32297 
1 1 1   -5  -14   15 o   40.502   17.836 -392.3099  2273.89   0.0000   0.0000 -392.3099  2273.89  ?   ?    40.502   17.836 0.000000 17.83617 
1 1 1   -5  -14   16 o  185.955   9.8785 28636.68  2966.14 28121.71  3832.19 29406.20  4684.53  182.829   13.019  185.430   15.738 -2.600342 20.42531 
1 1 1   -5  -14   17 o  112.113   11.150 10591.59  1998.95   0.0000   0.0000 10591.59  1998.95  ?   ?   112.113   11.150 0.000000 11.15040 
1 1 1   -5  -14   18 o   19.908   7.4360  247.610  322.507  133.948  335.992  1578.89  1149.89   18.408   7.3869   43.481   14.194 -25.07269 16.00096 
1 1 1   -5  -14   19 o   46.844   8.2031  1861.93  600.021  1819.21  669.556  2036.11  1352.14   46.042   9.2941   48.546   15.349 -2.504341 17.94393 
1 1 1   -5  -14   20 o   23.812   8.6192  397.230  427.728  398.694  448.302  382.367  1428.27   24.104   8.8089   35.468   14.837 -11.36419 17.25457 
1 1 1   -5  -14   21 o   22.276   9.9967 -309.1294  749.400 -219.2459  938.316 -467.4500  1245.31   25.860   11.419   28.635   12.866 -2.774185 17.20264 
1 1 1   -5  -14   22 o   75.270   6.9672  4696.48  840.196  4481.71  929.264  5658.49  1966.71   73.262   7.9550   79.428   15.835 -6.166229 17.72093 
1 1 1   -5  -13    1 o  201.384   6.3325 33105.54  2066.60 33140.78  2934.77 33070.89  2910.62  200.727   9.0222  200.537   8.9564 0.1900635 12.71287 
1 1 1   -5  -13    2 o  166.971   12.980 23399.15  3484.58 23399.15  3484.58   0.0000   0.0000  166.971   12.980  ?   ?  0.000000 12.98013 
1 1 1   -5  -13    3 o   74.577   13.535  4781.40  1575.51  4781.40  1575.51   0.0000   0.0000   74.577   13.535  ?   ?  0.000000 13.53492 
1 1 1   -5  -13    4 o   80.387   9.3621  5383.83  1196.75   0.0000   0.0000  5383.83  1196.75  ?   ?    80.387   9.3621 0.000000 9.362087 
1 1 1   -5  -13    5 o  227.588   14.463 43649.24  5306.58   0.0000   0.0000 43649.24  5306.58  ?   ?   227.588   14.463 0.000000 14.46334 
1 1 1   -5  -13    6 o   90.253   11.050  6835.05  1582.34  6835.05  1582.34   0.0000   0.0000   90.253   11.050  ?   ?  0.000000 11.04973 
1 1 1   -5  -13    7 o  143.541   12.115 17244.81  2791.76 17244.81  2791.76   0.0000   0.0000  143.541   12.115  ?   ?  0.000000 12.11502 
1 1 1   -5  -13    8 o   91.004   12.292  7009.04  1766.43  7009.04  1766.43   0.0000   0.0000   91.004   12.292  ?   ?  0.000000 12.29235 
1 1 1   -5  -13    9 o   98.196   7.0306  7923.88  1111.37  8048.08  1771.08  7843.21  1427.38   97.882   11.378   97.218   9.1684 0.6636887 14.61216 
1 1 1   -5  -13   10 o  162.093   8.3373 21621.10  2182.60 21036.17  3220.49 22117.99  2968.26  158.306   12.660  162.911   11.313 -4.605057 16.97817 
1 1 1   -5  -13   11 o  116.850   6.0612 11170.48  1143.80 12475.90  1889.86 10415.90  1436.84  122.657   9.5840  112.433   7.9370 10.22410 12.44381 
1 1 1   -5  -13   12 o  216.790   7.9288 38569.63  2785.49 41384.74  4748.98 37093.17  3439.24  221.686   13.280  211.799   10.020 9.886429 16.63658 
1 1 1   -5  -13   13 f  140.857   5.7323 16192.71  1308.47 17358.33  1882.12 15102.36  1820.33  145.125   8.0343  135.244   8.3465 9.880737 11.58505 
1 1 1   -5  -13   14 o   35.348   10.363  1057.59  632.106   0.0000   0.0000  1057.59  632.106  ?   ?    35.348   10.363 0.000000 10.36348 
1 1 1   -5  -13   15 o   58.102   6.2204  2789.10  576.591  2317.21  662.227  4267.88  1172.31   52.531   8.0345   71.018   10.503 -18.48680 13.22384 
1 1 1   -5  -13   16 o   43.542   13.039  1606.13  992.103  1512.61  1078.77  2119.02  2526.28   42.823   13.728   55.006   20.758 -12.18252 24.88688 
1 1 1   -5  -13   17 o  158.769   9.1063 20803.92  2333.17 15306.53  2759.00 34604.73  4371.46  134.867   12.776  202.923   13.368 -68.05574 18.49170 
1 1 1   -5  -13   18 o  185.360   13.072 29077.55  3901.34   0.0000   0.0000 29077.55  3901.34  ?   ?   185.360   13.072 0.000000 13.07174 
1 1 1   -5  -13   19 o   19.510   7.3984  224.257  321.905  165.904  336.909  836.002  1090.85   18.893   7.4569   35.971   13.624 -17.07747 15.53159 
1 1 1   -5  -13   20 o   54.281   7.9502  2478.20  678.602  2494.26  767.531  2420.68  1452.39   54.179   9.0620   52.390   15.796 1.788956 18.21068 
1 1 1   -5  -13   21 o  106.009   7.4249  9330.94  1267.47 10045.36  1602.04  8135.48  2072.35  109.353   9.1237   96.222   13.675 13.13184 16.43928 
1 1 1   -5  -13   22 o   44.366   11.968  1724.03  880.295  1753.33  1078.28  1665.49  1524.30   44.905   13.626   45.724   16.305 -0.8191948 21.24895 
1 1 1   -5  -12    1 o   56.487   8.7353  2672.19  773.818  1020.11  1498.57  3272.85  903.608   41.490   15.908   62.546   9.1890 -21.05595 18.37125 
1 1 1   -5  -12    2 o  250.846   8.7980 51515.68  3576.40 50873.43  6264.47 51826.23  4356.06  246.021   15.796  250.979   10.710 -4.957901 19.08500 
1 1 1   -5  -12    3 o   54.590   6.3112  2459.17  548.023  2268.23  780.617  2644.72  769.544   51.784   9.6575   56.207   8.7321 -4.422588 13.01985 
1 1 1   -5  -12    4 o   95.563   5.8063  7459.22  894.910  7566.22  1413.16  7387.58  1156.32   95.672   9.2294   94.832   7.5879 0.8404236 11.94809 
1 1 1   -5  -12    5 o   30.919   9.5670  781.577  528.308   0.0000   0.0000  781.577  528.308  ?   ?    30.919   9.5670 0.000000 9.567016 
1 1 1   -5  -12    6 o  233.402   15.270 45715.28  5743.86   0.0000   0.0000 45715.28  5743.86  ?   ?   233.402   15.270 0.000000 15.27018 
1 1 1   -5  -12    7 o  181.170   8.2149 26850.32  2411.82   0.0000   0.0000 26850.32  2411.82  ?   ?   181.170   8.2149 0.000000 8.214892 
1 1 1   -5  -12    8 o  214.154   9.8347 37700.48  3413.08 37700.48  3413.08   0.0000   0.0000  214.154   9.8347  ?   ?  0.000000 9.834748 
1 1 1   -5  -12    9 o   79.125   11.805  5290.89  1467.41  5290.89  1467.41   0.0000   0.0000   79.125   11.805  ?   ?  0.000000 11.80537 
1 1 1   -5  -12   10 o  156.097   8.0735 20013.19  2035.26 19116.52  2977.99 20799.08  2787.98  151.223   12.258  158.261   10.938 -7.038742 16.42815 
1 1 1   -5  -12   11 o  175.980   8.8619 25506.26  2519.12 22371.17  3661.51 28324.00  3471.25  162.793   14.016  184.393   11.677 -21.59987 18.24289 
1 1 1   -5  -12   12 o   60.461   8.9136  3066.26  847.138   0.0000   0.0000  3066.26  847.138  ?   ?    60.461   8.9136 0.000000 8.913617 
1 1 1   -5  -12   13 o   80.938   6.1759  5376.70  803.933  4840.11  1120.27  5946.43  1154.36   76.139   9.2709   84.677   8.5285 -8.538193 12.59697 
1 1 1   -5  -12   14 o   72.842   4.9305  4340.39  578.581  5053.11  749.197  3287.20  910.728   78.466   5.9358   62.500   9.2732 15.96618 11.01026 
1 1 1   -5  -12   15 o  195.853   9.4938 31717.38  3013.19   0.0000   0.0000 31717.38  3013.19  ?   ?   195.853   9.4938 0.000000 9.493788 
1 1 1   -5  -12   16 o   86.387   8.6566  6207.21  1195.56   0.0000   0.0000  6207.21  1195.56  ?   ?    86.387   8.6566 0.000000 8.656640 
1 1 1   -5  -12   17 o  112.406   6.3371 10347.92  1149.63 11119.31  1284.38  7239.22  2578.35  116.434   6.8370   90.318   18.244 26.11547 19.48314 
1 1 1   -5  -12   18 o  174.446   9.4952 25134.50  2674.14 23500.19  3420.80 27702.58  4288.10  167.409   12.704  180.803   14.764 -13.39346 19.47760 
1 1 1   -5  -12   19 o  101.119   6.8793  8414.00  1120.58  8828.22  1724.39  8111.22  1474.32  102.568   10.524   98.641   9.3341 3.926804 14.06668 
1 1 1   -5  -12   20 o  165.830   6.3595 22525.33  1709.00 22952.67  2242.19 21932.89  2640.01  166.765   8.2968  162.019   10.105 4.746185 13.07508 
1 1 1   -5  -12   22 o   48.654   7.6780  2004.54  585.291  2098.00  626.866  1369.20  1634.38   49.697   8.0598   43.720   16.649 5.976460 18.49705 
1 1 1   -5  -12   23 o  169.376   7.0494 23602.83  1934.91 24610.61  2431.70 21863.54  3194.57  172.044   8.7508  160.077   12.412 11.96706 15.18653 
1 1 1   -5  -11    1 o  180.911   6.8991 26648.25  2022.62 25360.33  2444.05 29447.27  3603.05  176.255   8.5568  188.935   11.828 -12.67976 14.59828 
1 1 1   -5  -11    2 o  224.592   10.195 41289.55  3710.61 45035.58  5181.59 37346.37  5316.19  233.202   13.772  211.628   15.612 21.57437 20.81823 
1 1 1   -5  -11    3 o  220.591   9.5658 39777.21  3419.53 36543.48  4726.45 43328.95  4953.42  209.956   13.971  228.889   13.413 -18.93314 19.36761 
1 1 1   -5  -11    4 o  114.327   7.1916 10685.17  1325.59  9660.37  1690.27 12322.44  2136.48  108.268   9.7381  122.149   10.908 -13.88087 14.62243 
1 1 1   -5  -11    5 o  101.839   9.6594  8555.00  1575.04  8555.00  1575.04   0.0000   0.0000  101.839   9.6594  ?   ?  0.000000 9.659355 
1 1 1   -5  -11    6 o  120.254   7.4976 11829.96  1453.81 11767.33  1909.34 11916.37  2242.61  119.502   9.9499  119.884   11.692 -0.3828506 15.35285 
1 1 1   -5  -11    8 o  141.002   7.4356 16256.99  1693.01   0.0000   0.0000 16256.99  1693.01  ?   ?   141.002   7.4356 0.000000 7.435627 
1 1 1   -5  -11    9 o  164.800   8.0691 22186.04  2154.96 22186.04  2154.96   0.0000   0.0000  164.800   8.0691  ?   ?  0.000000 8.069109 
1 1 1   -5  -11   10 o  115.838   7.2137 10992.37  1347.44 10992.37  1347.44   0.0000   0.0000  115.838   7.2137  ?   ?  0.000000 7.213745 
1 1 1   -5  -11   11 o  107.195   5.9882  9390.38  1036.06  9781.78  1220.34  8379.98  1960.73  109.258   6.9282   99.823   12.387 9.435677 14.19292 
1 1 1   -5  -11   12 o  123.416   11.183 12696.47  2212.38 12696.47  2212.38   0.0000   0.0000  123.416   11.183  ?   ?  0.000000 11.18345 
1 1 1   -5  -11   14 o  211.727   13.710 37718.52  4678.70   0.0000   0.0000 37718.52  4678.70  ?   ?   211.727   13.710 0.000000 13.70978 
1 1 1   -5  -11   15 o  184.080   6.1751 27665.03  1842.06 28718.30  2547.05 26509.99  2667.25  186.950   8.4073  179.143   9.2190 7.807297 12.47687 
1 1 1   -5  -11   16 o  121.867   7.2819 12217.89  1431.51   0.0000   0.0000 12217.89  1431.51  ?   ?   121.867   7.2819 0.000000 7.281864 
1 1 1   -5  -11   17 o  138.107   8.1162 15737.89  1808.46   0.0000   0.0000 15737.89  1808.46  ?   ?   138.107   8.1162 0.000000 8.116161 
1 1 1   -5  -11   18 o  145.617   8.6094 17481.35  2022.58 17043.92  2555.71 18214.47  3308.63  142.962   11.119  146.587   14.102 -3.625061 17.95844 
1 1 1   -5  -11   19 o  236.542   10.713 46307.07  4106.54 41560.26  5447.42 52555.65  6250.00  221.244   15.287  248.681   15.588 -27.43678 21.83306 
1 1 1   -5  -11   20 f   41.841   18.212 -49.5425  2310.20   0.0000   0.0000 -49.5425  2310.20  ?   ?    41.841   18.212 0.000000 18.21172 
1 1 1   -5  -11   21 o   67.425   9.1739  3830.34  976.343  3830.34  976.343   0.0000   0.0000   67.425   9.1739  ?   ?  0.000000 9.173853 
1 1 1   -5  -11   22 o   86.640   7.4269  6231.81  1032.68  6560.15  1246.57  5513.61  1843.66   88.487   8.8104   78.641   15.015 9.846680 17.40869 
1 1 1   -5  -11   23 o  112.016   5.7307 10316.20  1036.78  9892.89  1254.97 11226.21  1840.04  109.255   7.1272  115.234   9.9512 -5.978760 12.24021 
1 1 1   -5  -11   24 o   83.713   7.2428  5811.99  972.875  5135.29  1145.02  7568.76  1844.90   78.081   9.2276   93.709   12.458 -15.62786 15.50281 
1 1 1   -5  -10    1 o  121.927   7.6968 12146.16  1512.98 12857.87  2004.20 11203.19  2306.96  125.121   9.9672  116.280   12.436 8.841095 15.93694 
1 1 1   -5  -10    2 o   54.258   10.112  2479.27  856.370  2876.28  992.325  1320.87  1695.06   58.411   10.884   45.643   17.048 12.76811 20.22579 
1 1 1   -5  -10    3 o  440.063   14.176 159170.00 10109.23 157402.41 12371.64 162721.80 17536.91  435.990   17.510  437.977   24.810 -1.987030 30.36720 
1 1 1   -5  -10    4 o  219.160   7.0266 39055.96  2495.54 38485.57  3514.74 39635.85  3543.91  217.163   9.9874  220.394   9.9226 -3.231583 14.07858 
1 1 1   -5  -10    5 o  306.683   12.850 77130.11  6386.11 79762.77  8978.91 74435.07  9084.65  309.628   17.972  298.678   18.866 10.95004 26.05642 
1 1 1   -5  -10    6 o  151.915   7.5197 18780.05  1851.23 16979.87  2533.35 20842.80  2711.81  143.698   10.962  159.368   10.560 -15.67015 15.22088 
1 1 1   -5  -10    7 f  311.233   12.905 79553.59  6508.68 80081.45  9161.24 79015.62  9248.71  309.660   18.338  307.428   18.653 2.231201 26.15727 
1 1 1   -5  -10    8 o  179.623   11.928 26586.10  3452.25 26586.10  3452.25   0.0000   0.0000  179.623   11.928  ?   ?  0.000000 11.92780 
1 1 1   -5  -10   10 o   30.708   12.384  355.103  949.384   0.0000   0.0000  355.103  949.384  ?   ?    30.708   12.384 0.000000 12.38370 
1 1 1   -5  -10   11 o  153.219   7.9896 19223.47  1976.92 19223.47  1976.92   0.0000   0.0000  153.219   7.9896  ?   ?  0.000000 7.989630 
1 1 1   -5  -10   12 o   36.844   6.4775  1138.58  372.630  1138.58  372.630   0.0000   0.0000   36.844   6.4775  ?   ?  0.000000 6.477462 
1 1 1   -5  -10   13 o   60.160   5.3130  2968.40  512.638  3363.91  735.776  2595.28  714.644   63.764   7.2494   55.730   8.1543 8.034294 10.91081 
1 1 1   -5  -10   14 o  121.665   5.7790 12064.13  1139.38  8216.83  1534.48 16791.93  1701.03   99.450   9.6425  143.096   7.3604 -43.64520 12.13069 
1 1 1   -5  -10   15 o  133.579   10.199 14813.36  2191.07   0.0000   0.0000 14813.36  2191.07  ?   ?   133.579   10.199 0.000000 10.19895 
1 1 1   -5  -10   16 o  148.415   5.6173 17959.92  1351.02 21979.48  1883.28 13698.05  1939.21  163.882   7.0913  128.579   9.3713 35.30367 11.75195 
1 1 1   -5  -10   17 o  108.317   4.9980  9560.00  877.308 11106.66  1187.72  7702.94  1301.46  116.388   6.3209   96.386   8.4167 20.00237 10.52590 
1 1 1   -5  -10   18 o  156.885   7.0159 20164.91  1783.69 25396.34  2903.57 16994.09  2260.51  174.673   10.303  142.957   9.8171 31.71571 14.23146 
1 1 1   -5  -10   19 o  235.859   10.987 46092.11  4199.36 47204.39  5726.35 44797.95  6176.79  236.001   15.051  228.669   16.786 7.332260 22.54578 
1 1 1   -5  -10   20 o   93.743   7.7818  7254.57  1171.46  7208.04  1715.07  7295.26  1603.91   92.379   11.720   93.218   10.819 -0.8392105 15.95013 
1 1 1   -5  -10   21 o   33.079   9.2357  933.455  514.024  863.777  573.941  1215.88  1155.50   32.221   9.9719   39.947   14.201 -7.725681 17.35245 
1 1 1   -5  -10   22 o   89.858   8.6797  6736.22  1248.18  6736.22  1248.18   0.0000   0.0000   89.858   8.6797  ?   ?  0.000000 8.679730 
1 1 1   -5  -10   23 o  123.149   6.9212 12544.16  1375.64 12104.90  1880.75 13049.54  2017.32  119.763   9.7759  124.205   10.110 -4.442177 14.06373 
1 1 1   -5  -10   24 o   44.408   8.8781  1693.64  616.573  1853.81  683.162  990.106  1431.79   46.379   9.4112   39.806   15.472 6.573231 18.10907 
1 1 1   -5   -9    1 o  149.382   5.7783 18118.05  1398.80 18407.01  1983.85 17832.36  1972.60  150.193   8.1817  147.812   8.2683 2.380844 11.63207 
1 1 1   -5   -9    2 o  244.662   7.4519 48664.66  2954.54 48749.09  4163.72 48579.04  4193.14  244.470   10.510  244.029   10.603 0.4412384 14.92949 
1 1 1   -5   -9    3 o  263.291   7.7388 56370.81  3301.92 57547.42  4668.14 55192.71  4671.10  265.566   10.847  260.036   11.085 5.530304 15.50918 
1 1 1   -5   -9    4 o  309.031   8.9623 77754.30  4488.23 75006.01  6330.96 80531.17  6363.81  302.739   12.905  313.784   12.515 -11.04486 17.97649 
1 1 1   -5   -9    5 o  372.660   10.342 113260.80  6245.82 112164.10  8835.44 114356.20  8830.41  369.612   14.751  373.257   14.599 -3.644531 20.75383 
1 1 1   -5   -9    6 o  109.732   5.1977  9773.01  924.280  9506.88  1308.98 10037.63  1305.29  107.867   7.5357  110.878   7.3054 -3.011131 10.49557 
1 1 1   -5   -9    7 f  406.508   11.660 135086.00  7681.25 132244.41 10858.52 137932.20 10867.33  400.342   16.737  409.009   16.396 -8.667389 23.42986 
1 1 1   -5   -9    8 f  362.689   10.301 107372.00  6054.47 101723.80  8555.55 113038.00  8569.10  351.573   15.017  370.893   14.257 -19.31924 20.70669 
1 1 1   -5   -9    9 o  168.428   5.3684 23036.30  1465.26 22778.58  2075.38 23292.44  2069.03  167.292   7.6554  169.179   7.5468 -1.887131 10.74985 
1 1 1   -5   -9   11 o  131.878   11.232 14371.60  2377.51   0.0000   0.0000 14371.60  2377.51  ?   ?   131.878   11.232 0.000000 11.23192 
1 1 1   -5   -9   12 o   95.882   8.8370  7579.18  1357.63  7579.18  1357.63   0.0000   0.0000   95.882   8.8370  ?   ?  0.000000 8.836998 
1 1 1   -5   -9   13 o  313.332   13.203 81450.04  6703.91 81450.04  6703.91   0.0000   0.0000  313.332   13.203  ?   ?  0.000000 13.20286 
1 1 1   -5   -9   14 o  195.254   7.7053 31181.20  2438.08 38675.72  4152.59 27238.72  3011.84  215.753   11.923  181.560   10.279 34.19308 15.74218 
1 1 1   -5   -9   15 f  113.376   6.4284 10523.95  1176.22 10615.68  1624.25 10422.80  1705.59  113.334   8.9157  112.153   9.4731 1.181679 13.00879 
1 1 1   -5   -9   16 o  157.551   7.7429 20335.64  1976.87 21920.01  2806.94 18776.35  2784.64  162.427   10.724  149.978   11.546 12.44943 15.75834 
1 1 1   -5   -9   17 o  100.442   4.1542  8203.49  676.176  6461.84  870.548 10852.19  1073.57   88.761   6.0891  115.339   5.7438 -26.57851 8.370631 
1 1 1   -5   -9   18 o   28.026   10.547  490.983  651.257  463.294  754.642  571.782  1289.11   28.999   11.243   35.864   14.442 -6.864714 18.30213 
1 1 1   -5   -9   19 o  161.338   13.842 22101.83  3584.05   0.0000   0.0000 22101.83  3584.05  ?   ?   161.338   13.842 0.000000 13.84227 
1 1 1   -5   -9   20 o   69.882   20.922  4366.88  2554.72   0.0000   0.0000  4366.88  2554.72  ?   ?    69.882   20.922 0.000000 20.92246 
1 1 1   -5   -9   21 o   27.591   8.5217  626.531  419.390  653.236  445.108  415.272  1251.93   28.214   8.7899   34.363   14.085 -6.148567 16.60254 
1 1 1   -5   -9   22 o   86.808   6.7021  6218.12  935.512  5362.02  1137.26  8009.80  1645.24   79.998   8.9247   97.384   10.596 -17.38622 13.85387 
1 1 1   -5   -9   23 o  105.675   6.1858  9188.69  1054.69  9230.29  1224.47  9069.12  2076.09  105.631   7.1961  102.502   12.776 3.129585 14.66311 
1 1 1   -5   -9   24 o  118.062   7.5971 11589.57  1445.77 11589.57  1445.77   0.0000   0.0000  118.062   7.5971  ?   ?  0.000000 7.597061 
1 1 1   -5   -9   25 o   69.854   5.8454  4024.72  655.625  5090.63  934.164  2990.03  920.379   78.222   7.4599   59.065   9.9707 19.15726 12.45255 
1 1 1   -5   -8    1 o  207.868   6.2862 35086.76  2117.56 35262.13  2989.06 34910.07  3000.32  208.164   8.8608  207.114   8.9392 1.049683 12.58667 
1 1 1   -5   -8    2 o   90.749   6.4957  6722.20  948.955  5594.41  1404.82  7668.69  1286.96   82.137   10.817   96.754   8.2881 -14.61635 13.62741 
1 1 1   -5   -8    3 f  255.269   10.927 53139.49  4520.04 48153.08  6412.04 58064.98  6372.75  241.476   16.484  265.715   14.859 -24.23953 22.19298 
1 1 1   -5   -8    4 o  219.970   13.635 39747.80  4836.48 39747.80  4836.48   0.0000   0.0000  219.970   13.635  ?   ?  0.000000 13.63504 
1 1 1   -5   -8    5 o  183.038   5.5311 27191.54  1640.62 26740.33  2324.18 27639.66  2316.20  181.355   7.9083  184.391   7.7514 -3.036804 11.07366 
1 1 1   -5   -8    6 o  242.266   7.4650 47704.55  2930.74 47637.22  4139.85 47772.20  4149.54  241.719   10.569  242.060   10.578 -0.3408356 14.95319 
1 1 1   -5   -8    7 o  454.242   12.853 168767.70  9461.32 168973.70 13378.53 168561.70 13382.12  452.371   18.250  451.806   18.278 0.5646973 25.82871 
1 1 1   -5   -8    8 o  193.993   8.6888 30631.54  2731.49 32543.18  3939.12 28860.98  3790.96  199.141   12.266  187.434   12.553 11.70660 17.55110 
1 1 1   -5   -8    9 o  310.589   9.1236 78581.64  4592.05 78836.32  6489.54 78326.25  6498.74  310.264   12.907  309.243   12.968 1.020874 18.29648 
1 1 1   -5   -8   10 o  518.517   14.455 221076.09 12146.29 222115.30 17159.64 220032.50 17195.31  515.921   20.524  513.392   20.668 2.529480 29.12775 
1 1 1   -5   -8   13 o  221.758   13.962 40902.05  4991.94 40902.05  4991.94   0.0000   0.0000  221.758   13.962  ?   ?  0.000000 13.96229 
1 1 1   -5   -8   14 o  106.909   5.8564  9332.58  1010.76  9332.58  1010.76   0.0000   0.0000  106.909   5.8564  ?   ?  0.000000 5.856405 
1 1 1   -5   -8   15 f  298.926   18.222 76553.36  8785.07 76553.36  8785.07   0.0000   0.0000  298.926   18.222  ?   ?  0.000000 18.22236 
1 1 1   -5   -8   16 o   67.534   5.7324  3743.71  621.438  4046.78  829.402  3355.80  938.337   69.941   7.4316   63.186   9.4545 6.755150 12.02569 
1 1 1   -5   -8   17 o  101.617   7.4892  8500.55  1224.59 10081.25  1576.87  6098.68  1943.78  110.374   8.8914   83.918   14.836 26.45622 17.29649 
1 1 1   -5   -8   18 o   98.698   5.4039  7966.67  861.024  9109.30  1050.81  5632.11  1502.03  105.414   6.1783   81.401   11.725 24.01350 13.25305 
1 1 1   -5   -8   19 o  167.243   6.6370 22900.73  1798.76 25390.20  3233.46 21785.06  2164.61  173.939   11.537  162.461   8.2490 11.47818 14.18255 
1 1 1   -5   -8   21 o   88.750   4.9784  6433.91  713.109  5934.04  1011.34  6928.19  1005.66   84.791   7.4353   91.795   6.8090 -7.003181 10.08198 
1 1 1   -5   -8   22 o   99.547   7.2848  8189.70  1167.01  8965.44  1473.38  6883.65  1911.77  103.710   8.8515   89.006   13.693 14.70354 16.30501 
1 1 1   -5   -8   23 o  129.117   7.9395 13804.33  1653.18 15983.14  2183.01 10874.65  2531.39  138.210   9.8105  111.836   14.295 26.37347 17.33727 
1 1 1   -5   -8   24 o   18.181   7.4990   88.229  357.652  185.932  1519.39   82.498  367.992   35.051   15.007   18.331   7.5877 16.71947 16.81653 
1 1 1   -5   -8   25 o   86.325   5.3685  6119.14  747.280  6163.31  1093.86  6080.49  1023.29   85.969   7.9415   85.528   7.4577 0.4416580 10.89421 
1 1 1   -5   -7    1 o  145.833   7.4594 17326.80  1756.96 15153.91  2515.87 19395.30  2454.70  135.808   11.541  154.013   9.8875 -18.20476 15.19726 
1 1 1   -5   -7    2 o  504.365   20.144 210444.80 16464.22 205695.91 23300.06 215180.50 23267.81  492.246   29.342  504.068   28.602 -11.82239 40.97658 
1 1 1   -5   -7    3 o  311.184   12.799 79122.73  6454.36 76556.94  9144.70 81669.70  9111.08  304.138   18.644  314.400   17.957 -10.26208 25.88563 
1 1 1   -5   -7    4 o  114.029   9.6181 10659.42  1760.70 10659.42  1760.70   0.0000   0.0000  114.029   9.6181  ?   ?  0.000000 9.618061 
1 1 1   -5   -7    5 o  610.490   24.321 311120.00 24061.46 310264.50 34043.99 311973.91 34012.14  599.252   35.212  601.053   35.072 -1.800720 49.69790 
1 1 1   -5   -7    6 o  351.537   14.227 101179.40  8105.02 101161.40 11484.72 101197.30 11439.86  349.049   20.393  349.146   20.307 -0.9738159E-01 28.77873 
1 1 1   -5   -7    7 o  190.490   8.7421 29520.64  2698.64 26558.90  3841.16 32407.36  3792.20  179.731   13.282  198.911   11.818 -19.18039 17.77853 
1 1 1   -5   -7    8 o  366.879   10.544 109729.00  6268.72 106359.90  8860.74 113105.10  8869.88  360.028   15.187  371.405   14.737 -11.37674 21.16213 
1 1 1   -5   -7    9 o  111.242   4.7716 10040.07  860.173 11078.22  1178.64  8857.07  1258.18  116.630   6.2590  104.115   7.5076 12.51540 9.774397 
1 1 1   -5   -7   10 o   92.795   4.7292  7005.04  708.806  8861.02  965.249  4833.00  1044.21  104.311   5.7322   76.586   8.5600 27.72521 10.30203 
1 1 1   -5   -7   11 f  238.811   7.4293 46387.71  2875.14 51986.34  4053.53 40719.33  4078.70  252.435   9.9089  222.899   11.329 29.53568 15.05096 
1 1 1   -5   -7   12 o  217.683   9.7564 38698.08  3441.67 42518.75  4835.10 34774.03  4900.07  227.074   13.197  204.786   14.867 22.28741 19.87884 
1 1 1   -5   -7   14 o  110.184   6.6027  9924.18  1173.51  9631.99  1523.15 10350.95  1840.81  108.179   8.7638  111.856   10.270 -3.676521 13.50106 
1 1 1   -5   -7   15 o  121.434   9.1997 12164.29  1796.95 12164.29  1796.95   0.0000   0.0000  121.434   9.1997  ?   ?  0.000000 9.199743 
1 1 1   -5   -7   16 o  149.739   10.440 18593.99  2517.58 18593.99  2517.58   0.0000   0.0000  149.739   10.440  ?   ?  0.000000 10.44048 
1 1 1   -5   -7   17 f   24.044   7.0554  480.759  292.855  473.803  345.418  498.539  552.276   24.307   7.7658   26.985   9.7900 -2.677782 12.49610 
1 1 1   -5   -7   18 f  133.946   5.8736 14640.69  1274.94 15487.74  1553.48 12892.98  2231.43  137.390   7.0006  124.078   11.219 13.31177 13.22401 
1 1 1   -5   -7   19 o  153.611   5.3509 19250.58  1332.00 18871.40  1882.13 19631.06  1885.35  151.353   7.6991  154.607   7.5250 -3.254761 10.76573 
1 1 1   -5   -7   20 f  171.560   7.9904 24187.05  2221.47 26046.39  3245.14 22547.34  3047.45  176.418   11.412  164.034   11.538 12.38359 16.22827 
1 1 1   -5   -7   21 o   39.168   6.3112  1283.59  386.974  994.094  531.701  1609.66  564.279   34.189   9.3345   43.583   8.2925 -9.394054 12.48590 
1 1 1   -5   -7   22 o  109.945   7.1422  9962.15  1265.62  9807.98  1617.86 10205.28  2031.73  108.457   9.2949  109.810   11.593 -1.351990 14.85884 
1 1 1   -5   -7   23 o   26.584   9.6629  490.217  538.396  490.217  538.396   0.0000   0.0000   26.584   9.6629  ?   ?  0.000000 9.662923 
1 1 1   -5   -7   24 o   86.515   4.8238  6135.87  673.610  6724.85  991.560  5631.09  917.950   90.072   6.8444   82.351   6.9433 7.721123 9.749561 
1 1 1   -5   -7   25 o  111.076   5.1405 10093.45  925.288 10396.01  1331.01  9810.47  1287.20  111.934   7.3791  108.734   7.3482 3.200264 10.41381 
1 1 1   -5   -6    1 o  511.158   20.128 216696.70 16672.98 232146.70 23593.71 201284.70 23564.62  522.873   27.946  484.984   30.132 37.88809 41.09653 
1 1 1   -5   -6    2 o   95.887   4.0231  7456.83  625.142  7794.40  890.870  7129.34  877.452   97.826   5.6435   93.530   5.8180 4.296654 8.105459 
1 1 1   -5   -6    3 o  344.067   9.8199 96448.22  5475.28 97533.91  7745.66 95363.91  7740.78  345.066   13.852  341.166   14.001 3.900299 19.69514 
1 1 1   -5   -6    4 o  491.014   19.536 199440.09 15544.47 195820.00 21982.33 203060.70 21984.07  480.389   28.363  489.632   27.821 -9.242737 39.73030 
1 1 1   -5   -6    5 o  188.133   6.5150 28742.48  1986.26 22257.18  3409.57 32074.02  2443.75  164.530   12.891  198.659   7.5909 -34.12872 14.95995 
1 1 1   -5   -6    6 o  640.572   25.549 343525.91 26521.27 342746.69 37522.63 344303.81 37490.87  627.961   37.037  629.535   36.911 -1.574463 52.28871 
1 1 1   -5   -6    7 f  341.449   13.946 95397.44  7716.89 79931.93 10918.04 110836.30 10908.64  309.627   21.901  366.271   18.438 -56.64426 28.62851 
1 1 1   -5   -6    8 o  329.049   19.215 89698.42 10201.55   0.0000   0.0000 89698.42 10201.55  ?   ?   329.049   19.215 0.000000 19.21506 
1 1 1   -5   -6    9 o  484.368   15.446 192560.50 12124.25 192439.30 14846.67 192803.30 21006.72  482.642   18.982  477.578   27.256 5.064056 33.21466 
1 1 1   -5   -6   10 o  193.464   5.6138 30381.78  1760.01 26631.75  2457.18 34332.76  2522.16  180.930   8.3805  205.507   7.5734 -24.57645 11.29553 
1 1 1   -5   -6   11 o  285.642   8.0332 66380.27  3718.48 63045.83  5233.36 69780.16  5284.47  277.758   11.627  292.315   11.156 -14.55661 16.11302 
1 1 1   -5   -6   12 o   97.308   4.8356  7685.25  762.531  5564.16  1239.81  8975.77  967.071   82.064   9.4983  104.973   5.7064 -22.90848 11.08062 
1 1 1   -5   -6   15 o  183.567   8.2211 27551.04  2445.57   0.0000   0.0000 27551.04  2445.57  ?   ?   183.567   8.2211 0.000000 8.221084 
1 1 1   -5   -6   16 o  245.436   15.170 50807.58  6003.93 50807.58  6003.93   0.0000   0.0000  245.436   15.170  ?   ?  0.000000 15.16962 
1 1 1   -5   -6   17 o   16.599   6.5391  126.612  258.635  126.612  258.635   0.0000   0.0000   16.599   6.5391  ?   ?  0.000000 6.539132 
1 1 1   -5   -6   18 o  148.901   6.0969 18096.52  1471.18 18335.26  2598.77 17983.92  1784.69  148.332   10.887  147.986   7.4660 0.3459778 13.20134 
1 1 1   -5   -6   19 o  151.763   6.3553 18836.11  1562.99 17495.04  2748.23 19477.25  1900.22  144.175   11.868  154.015   7.6135 -9.840164 14.10029 
1 1 1   -5   -6   20 o   40.328   6.8721  1368.86  433.007  819.133  782.570  1611.43  519.833   33.159   11.698   43.680   7.6211 -10.52037 13.96121 
1 1 1   -5   -6   21 o  116.504   4.8289 11048.87  911.693 11151.36  1313.02 10953.46  1266.87  116.548   6.9842  115.545   6.7958 1.002708 9.744906 
1 1 1   -5   -6   22 o  244.464   15.501 51317.30  6109.04 51317.30  6109.04   0.0000   0.0000  244.464   15.501  ?   ?  0.000000 15.50082 
1 1 1   -5   -6   23 o  166.139   11.603 23369.88  3104.28 23369.88  3104.28   0.0000   0.0000  166.139   11.603  ?   ?  0.000000 11.60300 
1 1 1   -5   -6   24 o   85.521   4.8664  5993.47  671.632  6361.41  979.216  5666.61  922.942   87.614   6.9539   82.661   6.9546 4.953789 9.834846 
1 1 1   -5   -6   25 o  136.369   7.6280 15468.58  1678.94 18166.20  2737.51 13842.07  2125.66  145.338   11.723  127.579   10.371 17.75853 15.65207 
1 1 1   -5   -6   26 o   92.882   7.6863  7183.58  1146.52  9130.68  2341.64  6569.62  1314.92  101.521   14.658   88.230   9.3385 13.29031 17.38007 
1 1 1   -5   -5    1 o  391.145   15.680 126325.50  9938.85 122246.40 14045.75 130416.10 14065.59  380.172   22.906  393.230   22.163 -13.05838 31.87263 
1 1 1   -5   -5    2 o  175.811   8.0395 25170.27  2290.50 29197.23  3237.98 21136.95  3240.53  188.711   10.631  160.056   12.595 28.65495 16.48246 
1 1 1   -5   -5    3 o  351.917   14.336 101881.10  8175.75 106624.60 11554.31 97124.62 11570.21  356.944   20.056  340.046   21.101 16.89774 29.11177 
1 1 1   -5   -5    4 o  423.455   17.100 148219.30 11734.39 157220.41 16587.00 139200.91 16602.87  431.565   23.809  404.866   25.435 26.69995 34.83989 
1 1 1   -5   -5    5 o  195.661   8.7344 31166.95  2769.44 30185.50  3932.56 32132.60  3900.80  191.637   12.736  197.854   12.226 -6.216690 17.65426 
1 1 1   -5   -5    6 o  446.056   17.790 164061.41 12859.74 164599.59 18185.22 163523.00 18187.62  442.116   25.490  440.603   25.583 1.512329 36.11396 
1 1 1   -5   -5    7 o  339.969   11.255 94261.88  6200.76 97980.36 10734.48 92399.75  7596.32  343.923   19.339  336.009   13.951 7.914032 23.84560 
1 1 1   -5   -5    8 o  195.003   8.6508 30927.68  2733.71 31834.19  3854.34 30010.07  3877.86  197.118   12.125  191.284   12.580 5.834686 17.47211 
1 1 1   -5   -5    9 o  186.308   7.7422 28212.73  2337.52 22257.17  3277.09 34381.23  3335.17  164.628   12.374  205.454   10.017 -40.82587 15.92058 
1 1 1   -5   -5   10 o  239.755   7.3176 46713.07  2843.09 49217.46  4005.88 44171.19  4035.76  245.777   10.058  232.751   10.700 13.02531 14.68485 
1 1 1   -5   -5   11 o  163.735   5.4130 21760.26  1436.26 19714.05  1753.39 25933.10  2503.91  155.759   6.9465  178.505   8.6559 -22.74590 11.09860 
1 1 1   -5   -5   12 o  317.725   12.584 82657.28  6479.50 74859.05  9134.84 90553.81  9192.24  299.862   18.895  330.637   17.215 -30.77444 25.56161 
1 1 1   -5   -5   13 o  195.580   8.9288 31189.83  2829.91 26744.30  4020.17 35556.33  3984.27  179.792   13.906  207.995   11.870 -28.20337 18.28318 
1 1 1   -5   -5   14 o  288.723   11.661 68467.09  5455.78 74256.99  7749.31 62776.73  7682.40  298.477   16.081  273.706   17.411 24.77084 23.70068 
1 1 1   -5   -5   15 o  198.967   8.3317 32353.74  2686.39   0.0000   0.0000 32353.74  2686.39  ?   ?   198.967   8.3317 0.000000 8.331682 
1 1 1   -5   -5   16 o   30.301   9.6499  740.844  533.688   0.0000   0.0000  740.844  533.688  ?   ?    30.301   9.6499 0.000000 9.649937 
1 1 1   -5   -5   17 o   96.815   8.3980  7747.84  1304.51  7747.84  1304.51   0.0000   0.0000   96.815   8.3980  ?   ?  0.000000 8.397956 
1 1 1   -5   -5   18 o  120.231   9.8755 12012.37  1907.11 12012.37  1907.11   0.0000   0.0000  120.231   9.8755  ?   ?  0.000000 9.875485 
1 1 1   -5   -5   19 f  238.345   8.5416 46788.42  3299.16 45033.38  4048.68 50256.97  5691.73  232.742   10.735  242.956   14.523 -10.21410 18.05949 
1 1 1   -5   -5   20 o  122.456   6.7700 12327.74  1338.25 12751.31  1979.05 11970.88  1816.52  123.528   9.9713  119.859   9.4284 3.669510 13.72299 
1 1 1   -5   -5   21 o   31.390   5.1745  823.735  254.048  951.171  384.637  725.122  338.353   33.440   7.3024   29.186   7.1988 4.254288 10.25416 
1 1 1   -5   -5   22 o  262.859   11.458 57634.93  4880.92 57632.36  6796.62 57637.67  7013.82  258.677   16.297  258.157   16.858 0.5202332 23.44743 
1 1 1   -5   -5   23 o  170.590   11.804 24695.92  3242.98 24695.92  3242.98   0.0000   0.0000  170.590   11.804  ?   ?  0.000000 11.80354 
1 1 1   -5   -5   24 o  100.387   6.0264  8293.74  975.840  9660.71  2068.64  7902.48  1106.72  105.943   12.277   97.707   7.0368 8.236626 14.15034 
1 1 1   -5   -5   25 o  152.259   6.6109 19138.89  1631.18 18707.71  2050.82 19881.40  2691.22  149.412   8.5052  152.397   10.971 -2.985031 13.88141 
1 1 1   -5   -5   26 o  144.416   8.1642 17360.12  1902.85 20763.57  3222.13 15537.47  2357.95  154.973   12.949  135.226   10.852 19.74715 16.89451 
1 1 1   -5   -4    1 o  351.493   11.546 101471.90  6576.65 103641.90  8058.08 97142.85 11381.57  354.092   14.043  338.239   20.866 15.85248 25.15180 
1 1 1   -5   -4    2 f  326.278   10.615 87247.48  5612.69 90173.84  6878.31 81416.21  9709.58  330.843   12.829  310.568   19.389 20.27417 23.24953 
1 1 1   -5   -4    3 o  160.066   7.5728 20876.64  1964.30 22832.56  2771.68 18902.96  2784.24  166.689   10.311  151.356   11.436 15.33305 15.39814 
1 1 1   -5   -4    4 o  317.165   13.041 82746.27  6702.98 92596.01  9477.01 72886.44  9481.87  333.033   17.623  294.096   20.014 38.93707 26.66716 
1 1 1   -5   -4    5 o  106.263   6.0552  9205.25  1038.40  9081.98  1453.61  9333.72  1483.90  105.220   8.6001  106.669   8.6592 -1.448303 12.20428 
1 1 1   -5   -4    6 o  258.700   10.857 54655.96  4551.55 55318.04  6425.45 53989.16  6448.34  258.805   15.390  255.587   15.644 3.218475 21.94506 
1 1 1   -5   -4    7 o  341.052   13.762 95272.55  7606.02 99074.66 10761.65 91477.63 10751.45  345.496   19.298  331.610   20.102 13.88647 27.86599 
1 1 1   -5   -4    8 o  213.472   7.6196 37034.88  2635.91 42383.67  4563.76 34357.38  3228.94  227.472   12.428  205.420   9.6998 22.05211 15.76484 
1 1 1   -5   -4    9 o  345.788   13.985 97852.27  7836.49 98831.40 11070.17 96868.77 11094.81  345.239   19.871  341.682   20.126 3.556885 28.28283 
1 1 1   -5   -4   10 o   78.227   5.5479  4991.39  698.734  6182.37  980.148  3760.66  996.372   86.955   7.0154   67.329   9.3874 19.62670 11.71915 
1 1 1   -5   -4   11 o   98.037   4.2747  7795.85  679.129  7901.76  968.384  7693.35  952.675   98.460   6.0992   97.150   6.0819 1.310379 8.613399 
1 1 1   -5   -4   12 o  393.374   11.052 126356.20  7045.36 125526.60  9963.53 127185.80  9963.76  390.535   15.743  393.148   15.639 -2.612793 22.19086 
1 1 1   -5   -4   13 o  192.384   8.8093 30161.00  2746.42 23586.21  3895.43 36659.40  3872.73  168.747   14.382  211.408   11.346 -42.66150 18.31868 
1 1 1   -5   -4   14 o  160.183   7.3781 20896.16  1915.20 23134.13  2748.65 18784.32  2670.07  167.866   10.152  151.023   10.985 16.84248 14.95784 
1 1 1   -5   -4   15 o   67.877   4.4421  3757.80  485.924  4467.61  907.001  3472.05  575.482   73.601   7.7194   65.114   5.5054 8.486938 9.481528 
1 1 1   -5   -4   16 o  128.843   9.8747 13721.69  2046.08   0.0000   0.0000 13721.69  2046.08  ?   ?   128.843   9.8747 0.000000 9.874684 
1 1 1   -5   -4   18 o  137.795   7.2148 15584.20  1605.47 17092.77  2240.05 13990.81  2302.17  143.611   9.6818  129.403   11.085 14.20793 14.71807 
1 1 1   -5   -4   19 o  208.779   9.3690 36010.90  3169.85 36010.90  3169.85   0.0000   0.0000  208.779   9.3690  ?   ?  0.000000 9.369040 
1 1 1   -5   -4   20 o   77.452   6.4523  4946.21  802.485  2854.21  1209.30  6592.32  1072.71   56.974   13.334   89.250   7.4859 -32.27606 15.29163 
1 1 1   -5   -4   21 o  104.121   5.0283  8833.43  848.424  9033.90  1431.22  8724.82  1053.48  104.421   8.5325  103.122   6.3347 1.299049 10.62694 
1 1 1   -5   -4   23 f   76.997   4.6131  4852.60  572.948  5199.47  831.614  4539.19  790.492   79.322   6.5275   74.049   6.6587 5.272804 9.324540 
1 1 1   -5   -4   24 o  216.279   6.8742 38502.33  2409.29 41416.16  3444.08 35709.90  3371.58  222.707   9.5430  206.444   10.078 16.26309 13.87928 
1 1 1   -5   -4   25 o  202.370   9.3788 34493.80  3075.75 37467.05  4585.84 32062.64  4146.76  206.044   13.814  190.915   13.490 15.12865 19.30843 
1 1 1   -5   -4   26 o   81.050   6.6099  5443.90  860.617  7350.83  2216.36  5105.32  933.898   90.182   15.738   78.234   7.4565 11.94785 17.41533 
1 1 1   -5   -3    1 o  194.971   5.8889 30927.03  1860.62 31791.55  2632.84 30064.51  2629.79  197.294   8.2348  191.818   8.4601 5.475906 11.80621 
1 1 1   -5   -3    2 o  143.544   4.5883 16736.63  1067.31 16101.01  1507.89 17374.82  1510.94  140.605   6.6178  146.087   6.3823 -5.482101 9.193992 
1 1 1   -5   -3    3 o  340.174   9.7400 94789.78  5369.27 94750.89  7593.50 94828.67  7593.10  338.234   13.854  338.377   13.847 -0.1423035 19.58757 
1 1 1   -5   -3    4 o   69.139   3.7622  3890.58  419.940  3905.92  593.727  3875.22  594.041   69.120   5.3421   68.844   5.3671 0.2761536 7.572602 
1 1 1   -5   -3    5 o   66.082   5.3394  3570.97  566.901  4657.05  796.228  2454.41  807.326   75.371   6.5850   54.016   9.5735 21.35580 11.61960 
1 1 1   -5   -3    6 o   31.612   5.7365  836.960  283.049  794.501  373.150  894.494  434.373   30.641   7.5613   32.513   8.2351 -1.872578 11.17989 
1 1 1   -5   -3    7 o  148.465   10.391 18072.45  2484.16   0.0000   0.0000 18072.45  2484.16  ?   ?   148.465   10.391 0.000000 10.39071 
1 1 1   -5   -3    8 o  248.378   14.975 50784.32  5999.17   0.0000   0.0000 50784.32  5999.17  ?   ?   248.378   14.975 0.000000 14.97465 
1 1 1   -5   -3    9 o  351.685   14.167 101254.70  8073.86 100885.30 11405.52 101625.80 11430.86  348.621   20.276  349.916   20.245 -1.294861 28.65279 
1 1 1   -5   -3   10 o  405.706   15.761 135116.00 10362.13 122569.90 14635.09 147728.09 14673.51  382.625   23.720  421.339   21.563 -38.71408 32.05595 
1 1 1   -5   -3   11 o  135.569   6.7144 14929.71  1475.10 15924.65  2117.88 13992.32  2055.73  139.529   9.4218  130.699   9.7768 8.829956 13.57776 
1 1 1   -5   -3   12 o  515.442   14.197 217965.50 11858.93 220696.59 16772.82 215235.50 16769.30  515.485   20.079  508.909   20.334 6.576752 28.57648 
1 1 1   -5   -3   13 o  191.898   5.7127 29907.43  1776.52 30772.11  2515.97 29047.67  2508.81  194.436   7.9849  188.887   8.1961 5.549530 11.44273 
1 1 1   -5   -3   14 o   95.420   5.4081  7420.32  832.810 10127.55  1253.01  5277.99  1114.64  111.340   6.9799   79.968   8.7437 31.37146 11.18800 
1 1 1   -5   -3   15 o  166.187   5.2177 22448.22  1405.19 23867.29  1994.00 21048.24  1980.55  171.119   7.1907  160.639   7.6081 10.48003 10.46850 
1 1 1   -5   -3   16 o  150.849   7.4822 18588.44  1829.07 20520.19  2565.28 16590.82  2608.66  157.665   10.093  141.300   11.492 16.36455 15.29514 
1 1 1   -5   -3   17 o   50.061   5.7383  2068.84  457.109  1834.56  595.052  2406.12  713.977   46.646   8.1697   53.510   8.5193 -6.864037 11.80346 
1 1 1   -5   -3   18 o  173.382   8.2696 24691.25  2323.50   0.0000   0.0000 24691.25  2323.50  ?   ?   173.382   8.2696 0.000000 8.269589 
1 1 1   -5   -3   19 f   54.781   4.5601  2459.55  401.142  2652.25  672.096  2352.92  499.958   56.373   7.5464   53.366   5.8787 3.007252 9.565950 
1 1 1   -5   -3   20 o  159.374   11.515 21403.79  2953.88 21403.79  2953.88   0.0000   0.0000  159.374   11.515  ?   ?  0.000000 11.51466 
1 1 1   -5   -3   21 o  111.326   6.2841 10165.18  1129.06 10363.66  1598.31  9967.49  1595.16  111.740   8.9005  109.520   9.0694 2.219620 12.70720 
1 1 1   -5   -3   22 o  174.708   8.3793 25119.18  2372.34 25069.83  3275.08 25173.66  3441.07  172.887   11.760  172.943   12.360 -0.5526733E-01 17.06015 
1 1 1   -5   -3   23 o   25.400   6.4121  549.994  263.964  628.368  439.909  505.899  329.969   27.675   8.7556   24.711   7.5466 2.963287 11.55911 
1 1 1   -5   -3   24 o  120.319   5.0596 11832.82  986.520 12290.06  1424.03 11410.88  1367.96  121.865   7.2434  117.417   7.2244 4.447853 10.23030 
1 1 1   -5   -3   25 o   74.352   8.6736  4690.68  1025.42   0.0000   0.0000  4690.68  1025.42  ?   ?    74.352   8.6736 0.000000 8.673563 
1 1 1   -5   -3   26 o  120.671   6.3306 12013.05  1233.64 13052.63  2514.27 11683.43  1415.77  122.519   12.855  118.612   7.4026 3.907814 14.83404 
1 1 1   -5   -2    1 o  107.647   4.0858  9408.25  712.747  9603.33  1007.48  9212.78  1008.47  108.500   5.7505  106.248   5.8801 2.251991 8.224556 
1 1 1   -5   -2    2 f  230.157   6.8624 43168.97  2559.52 43783.32  3620.55 42555.19  3618.87  231.137   9.6660  227.836   9.8015 3.301178 13.76597 
1 1 1   -5   -2    3 o   38.675   3.6227  1224.53  224.405  1336.21  316.746  1111.98  317.970   40.248   4.9615   36.570   5.5388 3.677666 7.436047 
1 1 1   -5   -2    4 o  223.407   7.2557 40691.23  2626.85 35892.37  3206.72 50480.36  4579.98  209.372   9.4512  247.714   11.409 -38.34120 14.81539 
1 1 1   -5   -2    5 o  180.485   5.6739 26485.56  1659.49 25683.24  2339.55 27298.01  2354.27  177.406   8.1378  182.929   7.9418 -5.522812 11.37081 
1 1 1   -5   -2    6 o  148.523   6.7118 17947.45  1615.42 21767.67  2300.61 14232.09  2268.82  163.107   8.7357  131.413   10.748 31.69370 13.85022 
1 1 1   -5   -2    7 o  205.342   8.9827 34367.62  2989.10 33173.18  4234.23 35554.19  4220.25  200.668   13.093  207.901   12.586 -7.232407 18.16084 
1 1 1   -5   -2    8 o  228.942   6.7066 42583.21  2488.19 41452.73  3517.87 43714.93  3519.80  225.564   9.6240  231.670   9.3755 -6.105469 13.43578 
1 1 1   -5   -2    9 f  219.660   13.540 39617.56  4796.20   0.0000   0.0000 39617.56  4796.20  ?   ?   219.660   13.540 0.000000 13.53982 
1 1 1   -5   -2   10 o  130.565   5.8176 13837.48  1230.91  9302.36  1706.28 18758.71  1777.43  106.403   10.013  151.947   7.2185 -45.54372 12.34399 
1 1 1   -5   -2   11 o  152.141   5.1564 18783.15  1271.29 18608.36  1798.55 18957.69  1797.21  151.315   7.3347  152.734   7.2612 -1.418304 10.32098 
1 1 1   -5   -2   12 f  244.784   7.2716 48709.21  2884.50 48059.89  4079.86 49358.18  4078.73  242.738   10.372  246.017   10.231 -3.278809 14.56844 
1 1 1   -5   -2   13 o  255.877   7.4919 53262.12  3106.54 53085.52  4394.29 53438.56  4392.34  254.939   10.636  255.793   10.596 -0.8540192 15.01379 
1 1 1   -5   -2   14 o   49.345   5.8463  2006.41  458.406  1391.09  707.794  2451.00  601.635   40.501   10.644   54.442   6.9801 -13.94036 12.72898 
1 1 1   -5   -2   15 o  347.592   10.057 99038.80  5664.92 99566.17  8013.43 98511.96  8009.37  346.497   14.271  344.618   14.342 1.878418 20.23259 
1 1 1   -5   -2   16 o   82.605   5.8583  5584.24  779.125  6205.44  1074.21  4894.73  1131.74   86.801   7.7172   76.700   9.2951 10.10111 12.08121 
1 1 1   -5   -2   17 f  110.490   8.8952 10096.11  1579.22 10096.11  1579.22   0.0000   0.0000  110.490   8.8952  ?   ?  0.000000 8.895247 
1 1 1   -5   -2   18 o   30.144   6.6136  771.465  314.193  706.290  385.476  900.467  542.316   28.895   7.9724   32.731   9.6001 -3.836159 12.47886 
1 1 1   -5   -2   19 o  112.302   9.5597 10503.16  1723.21   0.0000   0.0000 10503.16  1723.21  ?   ?   112.302   9.5597 0.000000 9.559750 
1 1 1   -5   -2   21 o  100.130   8.8535  8335.70  1421.81  8335.70  1421.81   0.0000   0.0000  100.130   8.8535  ?   ?  0.000000 8.853542 
1 1 1   -5   -2   22 o   77.400   9.0097  5007.64  1108.93  5007.64  1108.93   0.0000   0.0000   77.400   9.0097  ?   ?  0.000000 9.009706 
1 1 1   -5   -2   23 o  163.144   5.8925 21813.32  1557.84 21224.25  2211.26 22393.79  2195.06  159.703   8.5755  164.203   8.2758 -4.499664 11.91756 
1 1 1   -5   -2   24 o   68.755   6.4370  3919.29  708.849  3742.19  1586.19  3963.49  792.373   64.113   15.449   68.952   7.1974 -4.838951 17.04349 
1 1 1   -5   -2   25 o   61.024   8.1758  3163.13  788.185  2758.75  1664.18  3280.06  894.922   54.213   17.014   61.789   9.2197 -7.576447 19.35114 
1 1 1   -5   -2   26 o  114.050   6.5043 10751.31  1197.15 13709.64  2624.08  9973.74  1345.31  125.283   13.120  109.427   7.6343 15.85554 15.17910 
1 1 1   -5   -1    1 o  203.028   8.8821 33704.87  2922.32 33732.49  4138.64 33677.40  4126.96  201.775   12.722  201.619   12.696 0.1566772 17.97340 
1 1 1   -5   -1    2 o  146.795   6.9365 17559.22  1650.09 19192.44  2345.07 15957.59  2322.27  152.805   9.5175  139.085   10.378 13.72038 14.08142 
1 1 1   -5   -1    3 o  169.462   6.3447 23382.67  1742.37 23719.03  3014.64 23213.95  2135.10  169.498   11.035  168.637   7.8128 0.8611298 13.52112 
1 1 1   -5   -1    4 o  258.879   8.9684 54831.43  3762.42 60837.51  6504.79 51811.84  4612.23  270.018   14.924  250.926   11.343 19.09230 18.74478 
1 1 1   -5   -1    5 o  264.657   7.4841 57118.39  3209.81 55699.48  4538.31 58538.61  4540.40  260.466   10.752  267.106   10.490 -6.640106 15.02112 
1 1 1   -5   -1    6 f  156.314   10.569 20105.31  2661.43 20105.31  2661.43   0.0000   0.0000  156.314   10.569  ?   ?  0.000000 10.56863 
1 1 1   -5   -1    7 o  434.838   17.248 156770.80 12153.83 164564.30 17199.46 148997.91 17176.80  440.121   24.208  417.676   25.499 22.44431 35.16040 
1 1 1   -5   -1    8 o  112.746   4.8336 10314.71  883.136  9867.14  1520.23 10542.68  1084.99  109.767   8.6156  113.793   5.9040 -4.025909 10.44447 
1 1 1   -5   -1    9 o  472.892   12.950 182825.00  9923.80 181032.91 14034.55 184617.00 14034.20  468.408   18.489  473.107   18.305 -4.698395 26.01783 
1 1 1   -5   -1   10 o  153.431   6.8616 19122.54  1706.07 15415.83  2388.96 22980.67  2437.27  137.083   10.842  167.810   8.9953 -30.72646 14.08808 
1 1 1   -5   -1   11 o  134.691   4.8456 14719.30  1057.65 14938.43  1497.59 14501.25  1493.91  135.428   6.8460  133.418   6.9335 2.010376 9.743815 
1 1 1   -5   -1   12 o  125.445   4.5498 12767.17  924.923 13144.68  1311.11 12393.16  1304.99  127.207   6.3602  123.335   6.5528 3.872238 9.131869 
1 1 1   -5   -1   14 o  177.853   11.818 26065.73  3386.87 26065.73  3386.87   0.0000   0.0000  177.853   11.818  ?   ?  0.000000 11.81844 
1 1 1   -5   -1   15 o   31.247   4.9080  812.435  240.327  726.010  341.116  897.613  338.645   29.269   7.2335   32.615   6.6331 -3.346287 9.814383 
1 1 1   -5   -1   16 o  166.827   7.5992 22747.54  2054.41 20360.32  2868.91 25260.09  2943.27  156.602   11.383  174.834   10.436 -18.23236 15.44264 
1 1 1   -5   -1   17 o  124.417   5.5258 12614.67  1114.12 12802.61  1360.93 12232.79  1939.95  124.989   6.7440  121.361   9.9516 3.627983 12.02151 
1 1 1   -5   -1   18 o  229.616   9.8405 43591.21  3661.63 40546.38  5166.16 46664.90  5190.59  218.369   14.684  235.040   13.687 -16.67136 20.07381 
1 1 1   -5   -1   19 o  138.490   10.669 16048.14  2375.86 16048.14  2375.86   0.0000   0.0000  138.490   10.669  ?   ?  0.000000 10.66852 
1 1 1   -5   -1   20 f  115.014   6.9617 10902.56  1291.43  8730.33  1891.40 12799.74  1767.60  101.256   11.745  124.030   8.8524 -22.77441 14.70742 
1 1 1   -5   -1   21 o   42.519   6.9697  1519.23  463.596   0.0000   0.0000  1519.23  463.596  ?   ?    42.519   6.9697 0.000000 6.969703 
1 1 1   -5   -1   22 o  114.824   7.1645 10857.19  1326.47 10747.64  1755.33 11003.04  2025.34  113.511   9.6335  114.346   11.069 -0.8357544 14.67369 
1 1 1   -5   -1   23 o  157.045   8.0801 20486.19  2049.39 20486.19  2049.39   0.0000   0.0000  157.045   8.0801  ?   ?  0.000000 8.080140 
1 1 1   -5   -1   24 o   38.021   7.4581  1235.32  443.105  1104.19  610.022  1381.78  644.706   35.722   10.092   39.788   10.008 -4.065411 14.21326 
1 1 1   -5   -1   25 o   72.049   7.4012  4360.00  851.870  4849.31  1623.16  4173.98  1000.78   72.869   14.256   69.880   9.0501 2.988747 16.88614 
1 1 1   -5   -1   26 o   55.763   14.694  2844.87  1346.45   0.0000   0.0000  2844.87  1346.45  ?   ?    55.763   14.694 0.000000 14.69373 
1 1 1   -5    0    1 o   64.587   4.0647  3399.67  423.263  3363.63  516.059  3473.74  739.837   64.146   5.0041   64.901   7.1533 -0.7549973 8.729854 
1 1 1   -5    0    2 o  245.112   10.184 49269.05  4045.19 45949.96  5714.05 52603.78  5727.50  234.589   15.111  251.528   14.108 -16.93886 20.67354 
1 1 1   -5    0    3 o  285.050   11.316 66857.55  5227.24 57273.74  7382.32 76494.08  7402.59  260.504   17.590  303.116   15.070 -42.61240 23.16314 
1 1 1   -5    0    4 o  111.827   4.2843 10155.38  776.392 10046.99  1097.63 10263.92  1098.33  110.931   6.1296  112.135   6.0668 -1.203461 8.624269 
1 1 1   -5    0    5 o  143.317   5.6904 16705.54  1321.58 16137.77  1619.20 17838.54  2287.34  140.532   7.1334  147.277   9.6370 -6.744522 11.98987 
1 1 1   -5    0    6 o  111.218   4.7356 10044.93  853.501 10961.68  1487.97  9595.40  1041.95  115.673   7.9868  108.469   5.9504 7.204460 9.959764 
1 1 1   -5    0    7 o   84.286   4.8728  5786.17  662.727  8031.61  962.385  3761.02  913.962   99.240   6.0126   67.406   8.5601 31.83331 10.46068 
1 1 1   -5    0    8 o   82.338   4.4418  5515.91  590.477  6651.23  1020.76  4944.95  723.885   90.192   7.0397   77.827   5.7809 12.36468 9.109148 
1 1 1   -5    0    9 o  273.578   11.292 61061.61  5006.41 62627.01  7081.14 59497.08  7079.13  275.693   15.917  268.572   16.343 7.121063 22.81356 
1 1 1   -5    0   10 o   89.965   5.4922  6593.25  796.876  5801.88  1106.89  7444.73  1148.15   84.067   8.2306   95.418   7.4853 -11.35097 11.12532 
1 1 1   -5    0   11 o  287.551   8.1991 67260.27  3820.66 66487.16  5404.55 68032.62  5401.91  285.317   11.689  288.641   11.549 -3.324280 16.43180 
1 1 1   -5    0   12 o  211.999   6.5454 36517.04  2248.68 36885.51  3183.18 36149.97  3177.06  212.775   9.2317  210.634   9.3077 2.141693 13.10945 
1 1 1   -5    0   13 o   48.599   5.6578  1944.12  437.240  3292.00  712.473  1129.79  553.789   63.232   7.0743   36.528   9.3239 26.70410 11.70384 
1 1 1   -5    0   14 o  212.139   9.3457 36770.61  3212.84 35428.77  4566.26 38086.19  4521.37  206.818   13.702  214.676   13.059 -7.857941 18.92815 
1 1 1   -5    0   15 o   72.551   4.1036  4287.47  480.490  4180.10  681.252  4393.75  677.792   71.425   5.9396   73.264   5.7552 -1.838593 8.270524 
1 1 1   -5    0   16 o  186.146   8.5112 28401.70  2567.43 29646.48  3609.68 27127.21  3652.49  188.821   11.857  180.298   12.580 8.522766 17.28694 
1 1 1   -5    0   17 o   58.608   3.9713  2804.58  374.957  2895.94  534.741  2716.21  525.907   59.337   5.6285   57.434   5.7269 1.903137 8.029757 
1 1 1   -5    0   18 o   73.483   5.8378  4434.85  689.438  4370.31  1037.26  4485.94  922.775   72.265   9.0563   73.510   7.8685 -1.245232 11.99709 
1 1 1   -5    0   20 o  123.745   5.4626 12514.42  1095.43 12167.86  1333.50 13233.59  1920.97  121.553   6.7970  125.841   9.4896 -4.288132 11.67270 
1 1 1   -5    0   21 o  172.137   12.163 24965.85  3371.18   0.0000   0.0000 24965.85  3371.18  ?   ?   172.137   12.163 0.000000 12.16347 
1 1 1   -5    0   22 o  109.378   6.9353  9855.19  1222.92   0.0000   0.0000  9855.19  1222.92  ?   ?   109.378   6.9353 0.000000 6.935316 
1 1 1   -5    0   23 o  111.194   6.8577 10224.39  1229.67  9464.05  1620.74 11255.78  1887.65  105.965   9.5406  115.318   10.206 -9.352989 13.97119 
1 1 1   -5    0   24 o  182.725   13.935 29370.67  4095.31 29370.67  4095.31   0.0000   0.0000  182.725   13.935  ?   ?  0.000000 13.93544 
1 1 1   -5    0   25 f  139.740   6.2881 16124.37  1423.95 15823.10  1797.30 16632.31  2333.72  137.362   8.1102  139.344   10.410 -1.982422 13.19636 
1 1 1   -5    1    1 o  105.538   4.0174  9041.73  687.089  8420.17  966.698  9676.29  976.761  101.567   5.8987  108.946   5.5509 -7.379089 8.099805 
1 1 1   -5    1    2 o  219.553   9.4888 39474.35  3376.05 42476.73  4771.72 36465.07  4777.19  226.328   13.066  209.219   14.174 17.10968 19.27710 
1 1 1   -5    1    3 o   83.888   5.2599  5743.75  711.422  5153.70  999.751  6349.03  1012.58   79.062   7.9093   87.954   7.1665 -8.892410 10.67311 
1 1 1   -5    1    4 o   88.806   3.7568  6401.17  540.650  6586.06  765.428  6217.08  763.765   89.851   5.2801   87.272   5.4273 2.578896 7.571992 
1 1 1   -5    1    5 o  171.847   5.5093 24010.03  1534.25 24887.26  2170.98 23134.78  2168.54  174.679   7.6694  168.375   7.9475 6.303360 11.04458 
1 1 1   -5    1    6 o  204.388   6.1635 33969.80  2041.45 34564.24  2887.40 33375.66  2886.70  205.810   8.6573  202.216   8.8091 3.594788 12.35109 
1 1 1   -5    1    7 o  359.306   14.163 106162.40  8246.35 115643.40 11674.76 96722.34 11649.47  372.149   19.426  339.240   21.299 32.90918 28.82715 
1 1 1   -5    1    8 o  363.820   11.610 108113.60  6845.30 104087.40  8380.73 116183.30 11864.96  356.180   14.520  373.901   19.651 -17.72064 24.43304 
1 1 1   -5    1    9 o  382.906   15.228 120300.40  9449.35 115734.70 13352.15 124881.40 13374.68  372.343   22.230  387.237   21.396 -14.89368 30.85404 
1 1 1   -5    1   10 o   91.790   5.4104  6861.72  801.233  5226.06  1111.72  8629.60  1155.79   79.666   8.7557  102.825   6.9775 -23.15919 11.19591 
1 1 1   -5    1   11 o  196.415   6.1380 31330.37  1953.70 31398.85  2764.41 31262.02  2761.50  196.404   8.6855  195.975   8.6954 0.4294128 12.29013 
1 1 1   -5    1   12 o  126.081   5.4644 12906.41  1116.47 12166.88  1953.03 13265.40  1360.73  121.726   9.9888  127.593   6.6036 -5.867050 11.97425 
1 1 1   -5    1   13 f   91.005   5.4411  6750.45  798.765  9011.74  1182.17  4850.84  1083.52  105.026   6.9857   76.626   8.8909 28.39925 11.30706 
1 1 1   -5    1   14 o  174.762   7.9891 24912.43  2262.56 25679.94  3230.12 24173.13  3170.21  176.488   11.354  171.174   11.495 5.314301 16.15742 
1 1 1   -5    1   15 o  112.999   6.3114 10433.90  1151.12 10603.39  1603.91 10253.85  1653.07  113.473   8.7909  111.483   9.2332 1.989876 12.74880 
1 1 1   -5    1   16 o  342.604   14.272 98460.31  7923.92 100722.80 11186.36 96181.75 11225.97  340.064   20.393  331.594   20.999 8.469452 29.27209 
1 1 1   -5    1   17 o  210.125   6.5410 36096.19  2227.29 36554.63  3154.94 35640.69  3144.80  210.523   9.2477  207.839   9.3371 2.683929 13.14159 
1 1 1   -5    1   18 o  235.192   7.3211 45368.56  2790.32 44329.03  3948.35 46405.74  3943.86  230.985   10.548  236.474   10.292 -5.489441 14.73702 
1 1 1   -5    1   19 o  124.116   6.7415 12670.53  1350.84 13444.42  1980.45 11997.22  1847.26  126.869   9.7064  119.851   9.5915 7.018494 13.64593 
1 1 1   -5    1   20 o   33.595   5.6693  947.759  297.659  1021.55  438.217  884.553  405.582   34.515   7.9922   32.124   7.8561 2.390583 11.20690 
1 1 1   -5    1   21 o   67.428   6.7572  3760.22  728.424  4267.34  942.749  3008.97  1147.45   71.531   8.2864   58.834   12.425 12.69658 14.93450 
1 1 1   -5    1   22 o   93.664   5.4810  7196.67  828.312  8910.33  1800.22  6736.44  932.933  102.486   11.012   90.404   6.4096 12.08206 12.74170 
1 1 1   -5    1   23 o   70.659   8.8264  4218.81  988.622   0.0000   0.0000  4218.81  988.622  ?   ?    70.659   8.8264 0.000000 8.826443 
1 1 1   -5    1   25 o   36.477   15.257  487.488  1510.19  487.488  1510.19   0.0000   0.0000   36.477   15.257  ?   ?  0.000000 15.25706 
1 1 1   -5    2    1 o  183.117   8.0717 27382.19  2395.23 27382.19  2395.23   0.0000   0.0000  183.117   8.0717  ?   ?  0.000000 8.071670 
1 1 1   -5    2    2 o  218.676   7.5637 39020.80  2680.33 38787.39  3282.07 39488.16  4644.31  217.627   9.3063  218.041   13.206 -0.4139404 16.15590 
1 1 1   -5    2    3 o  206.497   8.9159 34889.81  2983.57 33582.32  4213.82 36204.26  4225.03  201.102   13.000  209.011   12.532 -7.908478 18.05654 
1 1 1   -5    2    4 o  108.530   4.7470  9569.63  834.878  9675.57  1021.90  9357.01  1447.78  108.904   5.8114  106.684   8.4433 2.219353 10.24995 
1 1 1   -5    2    5 o  122.103   5.0322 12112.35  995.725 11343.97  1217.42 13665.03  1730.60  117.900   6.3959  129.138   8.3138 -11.23777 10.48936 
1 1 1   -5    2    6 o  333.487   13.093 91418.33  7075.92 102223.70 10019.55 80667.51  9994.23  350.163   17.715  309.742   20.018 40.42072 26.73086 
1 1 1   -5    2    7 o  337.214   13.496 93265.03  7374.83 98064.33 10440.75 88486.20 10418.47  343.342   18.837  325.632   19.838 17.71057 27.35644 
1 1 1   -5    2    8 o  281.831   7.5876 64570.18  3465.38 65905.02  4902.19 63236.88  4899.39  284.279   10.641  278.428   10.859 5.850891 15.20338 
1 1 1   -5    2    9 o  302.370   17.765 75615.64  8666.51   0.0000   0.0000 75615.64  8666.51  ?   ?   302.370   17.765 0.000000 17.76487 
1 1 1   -5    2   10 o   62.129   4.7234  3149.74  472.000  1759.76  632.098  4901.60  709.626   45.730   8.8496   77.497   5.6903 -31.76717 10.52114 
1 1 1   -5    2   11 o  337.741   9.7685 92988.29  5346.50 91984.02  7561.10 93992.55  7561.09  334.867   13.933  338.548   13.782 -3.681061 19.59794 
1 1 1   -5    2   12 o  359.861   10.226 105729.80  5963.19 105503.90  8434.92 105955.50  8431.52  358.095   14.535  358.875   14.498 -0.7796936 20.52969 
1 1 1   -5    2   13 o  101.580   6.0813  8418.01  996.451  8310.11  1438.78  8517.48  1381.36  100.528   8.9247  101.861   8.4446 -1.333061 12.28664 
1 1 1   -5    2   14 o  111.342   4.4081 10067.84  795.377 10147.89  1127.72  9988.61  1121.97  111.481   6.2677  110.597   6.2860 0.8834991 8.876857 
1 1 1   -5    2   15 o   57.069   5.4322  2674.31  496.320  2428.71  662.290  2988.93  749.595   53.962   7.8000   59.952   7.9086 -5.990086 11.10797 
1 1 1   -5    2   16 o  152.152   5.2634 18856.55  1297.79 18920.23  1839.67 18793.47  1831.06  152.006   7.4683  151.499   7.4583 0.5079041 10.55468 
1 1 1   -5    2   17 o   24.704   5.8240  518.112  229.347  440.239  298.035  631.185  359.134   23.216   7.1860   27.371   7.7474 -4.155203 10.56696 
1 1 1   -5    2   18 o  151.888   10.656 19295.43  2606.18   0.0000   0.0000 19295.43  2606.18  ?   ?   151.888   10.656 0.000000 10.65569 
1 1 1   -5    2   19 o  139.152   5.0837 15808.19  1146.38 15789.07  1628.60 15826.98  1613.94  138.338   7.2904  138.530   7.2143 -0.1921692 10.25653 
1 1 1   -5    2   20 o  185.256   8.6024 28391.33  2582.55 28492.29  3609.50 28285.44  3696.63  183.327   12.220  182.416   12.582 0.9103394 17.53931 
1 1 1   -5    2   21 o   66.652   7.1440  3685.24  759.615  4462.66  951.648  2320.18  1261.03   73.180   8.1639   51.423   14.504 21.75638 16.64376 
1 1 1   -5    2   22 o  137.956   5.3289 15574.09  1191.33 16028.87  1725.42 15159.76  1646.91  139.019   7.6887  135.245   7.5444 3.774658 10.77195 
1 1 1   -5    2   23 o   76.400   7.4480  4872.50  910.396  5994.95  1725.49  4439.49  1071.70   82.396   13.382   72.275   9.3707 10.12018 16.33654 
1 1 1   -5    2   24 o  120.746   9.9649 12517.27  1932.43   0.0000   0.0000 12517.27  1932.43  ?   ?   120.746   9.9649 0.000000 9.964904 
1 1 1   -5    2   25 o   86.971   7.3602  6322.53  1027.59  6561.49  1287.88  5903.86  1704.72   87.882   9.1786   81.252   13.415 6.629791 16.25457 
1 1 1   -5    3    1 o   28.870   3.3845  685.534  155.336  612.301  220.137  758.160  219.222   26.989   5.2220   30.204   4.6262 -3.214487 6.976466 
1 1 1   -5    3    2 o  144.750   6.8917 17075.28  1616.59 17075.28  1616.59   0.0000   0.0000  144.750   6.8917  ?   ?  0.000000 6.891678 
1 1 1   -5    3    3 o  169.911   11.109 23828.12  3042.02 23828.12  3042.02   0.0000   0.0000  169.911   11.109  ?   ?  0.000000 11.10920 
1 1 1   -5    3    4 o  148.464   4.9975 17906.52  1202.34 17790.30  1700.67 18022.65  1700.07  147.783   7.1013  148.750   7.0527 -0.9673309 10.00846 
1 1 1   -5    3    5 o  226.325   7.7311 41723.96  2835.49 43648.76  3475.29 37891.16  4904.07  231.219   9.2749  213.892   14.230 17.32713 16.98543 
1 1 1   -5    3    6 o  160.202   7.4517 20878.22  1934.56 21017.21  2744.36 20740.93  2727.49  160.060   10.641  158.999   10.647 1.061920 15.05295 
1 1 1   -5    3    7 o  544.215   21.540 246643.80 18996.72 254303.91 26875.68 238995.30 26855.17  544.466   30.584  526.796   31.604 17.66992 43.97949 
1 1 1   -5    3    8 f  241.233   7.2046 47288.65  2816.45 48162.73  3983.89 46415.30  3982.22  243.112   10.112  238.636   10.298 4.476059 14.43244 
1 1 1   -5    3    9 o  485.012   19.280 194672.80 15153.82 193676.30 21421.91 195670.91 21439.58  477.721   27.791  480.281   27.663 -2.559906 39.21247 
1 1 1   -5    3   10 f  245.966   7.4001 49187.11  2949.64 50092.11  4172.47 48283.02  4170.37  247.811   10.390  243.266   10.579 4.545715 14.82781 
1 1 1   -5    3   11 o  412.974   11.718 139499.30  7842.24 137387.09 11090.38 141611.59 11090.81  407.828   16.781  414.170   16.525 -6.342438 23.55114 
1 1 1   -5    3   12 o   72.328   5.7885  4277.30  672.781  2508.95  972.568  5900.02  931.662   54.365   11.403   84.901   6.8293 -30.53622 13.29195 
1 1 1   -5    3   13 o  183.400   8.3240 27448.46  2473.95 27383.54  3522.39 27511.67  3475.47  182.111   12.003  182.593   11.809 -0.4825897 16.83799 
1 1 1   -5    3   14 o  187.576   6.0495 28648.24  1838.88 28189.43  2602.01 29106.04  2599.13  185.597   8.6513  188.622   8.5031 -3.024994 12.13046 
1 1 1   -5    3   15 o  143.196   7.2305 16804.28  1672.43 18764.63  2351.35 14797.12  2379.25  150.683   9.6805  133.306   11.115 17.37723 14.73967 
1 1 1   -5    3   16 o  136.776   5.7539 15263.81  1275.35 15041.01  1567.65 15699.90  2193.19  135.331   7.1738  137.449   9.9130 -2.117767 12.23643 
1 1 1   -5    3   17 o  148.762   6.0743 18085.96  1464.33 17600.13  1800.44 19035.31  2516.82  146.200   7.6258  151.066   10.343 -4.866928 12.85035 
1 1 1   -5    3   18 o   60.470   9.5093  3102.35  901.083  3102.35  901.083   0.0000   0.0000   60.470   9.5093  ?   ?  0.000000 9.509292 
1 1 1   -5    3   19 o  166.026   6.3100 22614.07  1697.71 24012.41  2914.54 21895.95  2088.63  168.831   10.708  162.792   7.9172 6.039139 13.31719 
1 1 1   -5    3   20 o   59.466   6.5717  2931.94  622.701  3133.30  806.117  2634.01  980.554   61.088   8.3625   55.149   11.350 5.939915 14.09827 
1 1 1   -5    3   21 f  108.432   5.8171  9643.83  1018.44  7947.34  1830.68 10404.20  1225.61   96.476   11.966  112.403   6.7599 -15.92767 13.74376 
1 1 1   -5    3   22 o   69.994   6.2565  4061.28  702.174  3797.12  1696.23  4115.91  771.371   64.003   16.308   70.308   6.8575 -6.305046 17.69075 
1 1 1   -5    3   23 o   50.374   9.0688  2188.20  713.087  2225.01  1665.64  2179.93  789.054   50.014   17.098   49.959   10.094 0.5516815E-01 19.85527 
1 1 1   -5    3   24 o   87.555   5.0087  6317.80  707.704  6139.10  1043.74  6469.86  962.833   85.367   7.6251   87.988   6.8056 -2.621025 10.22045 
1 1 1   -5    4    1 o  179.098   8.0366 26181.37  2332.50   0.0000   0.0000 26181.37  2332.50  ?   ?   179.098   8.0366 0.000000 8.036619 
1 1 1   -5    4    2 o   99.181   8.1299  8080.18  1295.20   0.0000   0.0000  8080.18  1295.20  ?   ?    99.181   8.1299 0.000000 8.129894 
1 1 1   -5    4    3 o  140.600   9.7484 16243.80  2207.42 16243.80  2207.42   0.0000   0.0000  140.600   9.7484  ?   ?  0.000000 9.748422 
1 1 1   -5    4    4 o  148.686   7.1722 17991.64  1728.13 17991.64  1728.13   0.0000   0.0000  148.686   7.1722  ?   ?  0.000000 7.172177 
1 1 1   -5    4    5 o  479.622   13.524 188831.59 10511.14 185665.09 14864.67 191998.30 14865.31  472.352   19.419  480.554   19.089 -8.201965 27.23025 
1 1 1   -5    4    6 o   58.210   7.1050  2794.54  656.305   0.0000   0.0000  2794.54  656.305  ?   ?    58.210   7.1050 0.000000 7.104972 
1 1 1   -5    4    7 o  327.158   8.9496 87115.91  4744.77 89992.07  6712.47 84243.79  6707.77  331.809   12.484  320.943   12.897 10.86627 17.94925 
1 1 1   -5    4    8 o  200.859   8.8443 32835.83  2878.79 35400.99  4066.26 30258.09  4076.21  207.804   12.128  191.851   13.191 15.95345 17.91889 
1 1 1   -5    4    9 o   63.696   4.7423  3310.08  486.002  1811.39  654.855  5147.67  725.126   46.379   9.0378   79.427   5.6709 -33.04777 10.66964 
1 1 1   -5    4   10 o  213.279   6.4061 36958.64  2214.12 36938.80  3133.09 36978.44  3129.40  212.928   9.0800  213.044   9.0643 -0.1162262 12.82996 
1 1 1   -5    4   11 o  259.357   7.6923 54750.68  3233.03 52935.52  4572.60 56565.21  4571.81  254.402   11.091  263.060   10.725 -8.657364 15.42836 
1 1 1   -5    4   12 o  130.134   6.8410 13819.57  1437.61  9679.83  2038.99 17911.72  2027.24  107.969   11.848  147.942   8.4914 -39.97276 14.57687 
1 1 1   -5    4   13 o  249.693   7.5430 50868.30  3052.17 51287.32  4319.12 50450.32  4313.72  249.859   10.667  247.787   10.743 2.071396 15.13914 
1 1 1   -5    4   14 o  141.524   7.1780 16399.35  1640.83 18749.29  2308.92 14001.75  2332.22  150.781   9.4980  129.745   11.202 21.03545 14.68670 
1 1 1   -5    4   15 o  114.681   5.2895 10714.68  983.019  9594.09  1732.66 11246.60  1193.74  107.308   10.082  117.192   6.3089 -9.884224 11.89324 
1 1 1   -5    4   16 o  170.451   5.6859 23716.66  1570.56 24173.69  2227.31 23264.68  2214.95  171.459   8.0161  168.170   8.1276 3.289001 11.41558 
1 1 1   -5    4   17 o   99.348   6.3266  8109.29  1013.27  7242.65  1480.13  8873.67  1390.06   92.895   9.9892  103.426   8.3653 -10.53098 13.02928 
1 1 1   -5    4   18 o  131.715   4.9606 14161.12  1058.84 13897.21  1501.80 14421.97  1493.08  129.776   7.1688  132.268   6.9907 -2.492523 10.01307 
1 1 1   -5    4   19 o  181.708   8.5479 27361.89  2517.03 27864.53  3520.44 26836.25  3600.13  181.034   12.069  177.268   12.615 3.766571 17.45837 
1 1 1   -5    4   20 o  121.404   7.0079 12133.96  1372.86 11678.95  1847.80 12694.61  2051.11  118.236   9.7302  123.050   10.383 -4.814026 14.22978 
1 1 1   -5    4   21 o   54.369   7.0541  2474.42  606.863  2347.65  1561.46  2496.97  658.642   51.490   16.518   54.463   7.6754 -2.973434 18.21385 
1 1 1   -5    4   22 o   94.082   7.2818  7364.92  1101.55  9259.74  1986.44  6523.50  1323.73  103.344   12.090   87.716   9.4623 15.62811 15.35242 
1 1 1   -5    4   23 o   60.939   5.2417  3075.05  512.595  2978.62  748.580  3160.18  703.367   59.132   8.0189   61.205   7.2313 -2.073078 10.79785 
1 1 1   -5    4   24 o   50.044   14.162  2304.65  1200.21   0.0000   0.0000  2304.65  1200.21  ?   ?    50.044   14.162 0.000000 14.16222 
1 1 1   -5    5    1 o  347.036   9.9159 98454.88  5576.49 97762.63  7886.72 99147.00  7885.97  344.243   14.138  346.716   14.035 -2.473297 19.92144 
1 1 1   -5    5    2 o  118.169   8.8442 11451.71  1681.34   0.0000   0.0000 11451.71  1681.34  ?   ?   118.169   8.8442 0.000000 8.844184 
1 1 1   -5    5    3 o   67.954   5.0679  3769.58  554.063   0.0000   0.0000  3769.58  554.063  ?   ?    67.954   5.0679 0.000000 5.067850 
1 1 1   -5    5    4 o   74.426   5.3471  4519.85  640.613  4519.85  640.613   0.0000   0.0000   74.426   5.3471  ?   ?  0.000000 5.347138 
1 1 1   -5    5    5 o  291.697   17.198 70388.38  8093.65 70388.38  8093.65   0.0000   0.0000  291.697   17.198  ?   ?  0.000000 17.19816 
1 1 1   -5    5    6 o  102.060   8.2942  8528.03  1359.91   0.0000   0.0000  8528.03  1359.91  ?   ?   102.060   8.2942 0.000000 8.294157 
1 1 1   -5    5    7 o  443.618   17.615 162310.50 12663.26 158614.30 17902.24 166012.00 17914.88  433.661   25.588  444.086   24.995 -10.42456 35.77002 
1 1 1   -5    5    8 o  427.705   17.166 150903.50 11897.70 158535.59 16821.74 143263.80 16830.05  434.129   24.004  411.762   25.345 22.36774 34.90822 
1 1 1   -5    5    9 o  106.048   5.9895  9163.11  1025.10  8533.50  1432.89  9823.19  1467.15  101.995   8.7540  109.542   8.3273 -7.547066 12.08208 
1 1 1   -5    5   10 o  226.128   9.7547 41728.59  3574.56 45001.35  5048.72 38439.00  5061.68  233.729   13.385  215.623   14.571 18.10669 19.78602 
1 1 1   -5    5   11 o   99.371   8.3380  8106.35  1330.30   0.0000   0.0000  8106.35  1330.30  ?   ?    99.371   8.3380 0.000000 8.338043 
1 1 1   -5    5   12 o  199.176   8.7370 32425.67  2820.04   0.0000   0.0000 32425.67  2820.04  ?   ?   199.176   8.7370 0.000000 8.737025 
1 1 1   -5    5   13 o  155.561   7.4978 19768.82  1890.12 21131.56  2660.68 18380.47  2685.56  159.936   10.321  148.854   11.216 11.08214 15.24168 
1 1 1   -5    5   14 o   97.057   6.0414  7713.19  945.505  9394.27  1325.90  5973.83  1348.68  106.823   7.7111   84.522   10.043 22.30141 12.66202 
1 1 1   -5    5   15 o  204.352   6.3592 34142.75  2105.90 33834.88  2982.70 34448.77  2973.70  202.483   9.0900  204.357   8.9795 -1.873474 12.77731 
1 1 1   -5    5   16 o  171.964   5.6646 24150.15  1578.56 24176.78  2240.23 24123.90  2224.69  171.369   8.0669  171.197   8.0189 0.1715088 11.37443 
1 1 1   -5    5   17 f  117.555   9.9383 11586.04  1875.52 11586.04  1875.52   0.0000   0.0000  117.555   9.9383  ?   ?  0.000000 9.938339 
1 1 1   -5    5   18 o  112.781   4.6416 10379.55  848.317  9877.99  1194.73 10889.53  1204.73  109.386   6.7732  114.954   6.4936 -5.568031 9.383161 
1 1 1   -5    5   19 o  166.432   11.861 23431.55  3177.99   0.0000   0.0000 23431.55  3177.99  ?   ?   166.432   11.861 0.000000 11.86073 
1 1 1   -5    5   20 o   97.053   4.9707  7706.92  779.164  7472.49  1128.09  7920.77  1077.46   95.006   7.3852   97.978   6.8287 -2.972145 10.05846 
1 1 1   -5    5   21 o   41.207   8.5871  1466.94  554.814  2357.81  1406.36  1302.73  603.784   50.958   15.583   38.619   9.6695 12.33926 18.33933 
1 1 1   -5    5   22 o   57.422   8.7470  2819.80  788.224  2720.28  1571.29  2853.26  911.161   54.081   16.458   57.265   10.192 -3.184101 19.35806 
1 1 1   -5    5   23 o   19.190   7.6320  173.608  355.420  192.900  551.932  159.941  464.562   22.845   9.3566   21.019   8.5935 1.826298 12.70408 
1 1 1   -5    5   24 o   91.589   7.2226  7017.38  1063.30  5949.13  1321.22  8981.10  1791.35   83.081   10.015  101.675   11.050 -18.59375 14.91335 
1 1 1   -5    6    1 o  279.120   16.502 64497.69  7431.08 64497.69  7431.08   0.0000   0.0000  279.120   16.502  ?   ?  0.000000 16.50207 
1 1 1   -5    6    2 o  172.070   6.3385 24052.13  1767.47 23633.77  3059.47 24261.70  2165.36  169.749   11.185  172.710   7.7367 -2.961334 13.59976 
1 1 1   -5    6    3 o  315.691   10.442 81276.67  5341.88 78024.43  9255.90 82900.95  6541.21  306.590   18.719  318.342   12.680 -11.75192 22.60946 
1 1 1   -5    6    4 o  172.741   7.6980 24258.99  2154.90   0.0000   0.0000 24258.99  2154.90  ?   ?   172.741   7.6980 0.000000 7.697984 
1 1 1   -5    6    5 o  141.763   9.8077 16449.01  2239.28   0.0000   0.0000 16449.01  2239.28  ?   ?   141.763   9.8077 0.000000 9.807669 
1 1 1   -5    6    6 o   86.554   5.4457  6104.71  759.942  6104.71  759.942   0.0000   0.0000   86.554   5.4457  ?   ?  0.000000 5.445723 
1 1 1   -5    6    7 o  403.334   23.381 136712.00 15216.72 136712.00 15216.72   0.0000   0.0000  403.334   23.381  ?   ?  0.000000 23.38123 
1 1 1   -5    6    8 f  277.239   9.3561 62645.41  4203.46 62474.52  7275.97 62731.01  5149.82  274.728   16.418  277.020   11.472 -2.292206 20.02884 
1 1 1   -5    6    9 o  325.102   9.3506 86204.45  4926.23 85297.42  6969.20 87110.21  6964.29  322.291   13.344  325.746   13.193 -3.455475 18.76458 
1 1 1   -5    6   10 o   83.618   4.7618  5695.04  642.584  4667.03  1150.81  6160.76  774.582   74.974   9.6992   86.905   5.5288 -11.93114 11.16432 
1 1 1   -5    6   11 o  234.290   10.256 45000.64  3893.86 37433.31  5517.64 52508.49  5495.92  211.275   16.240  251.661   13.526 -40.38606 21.13494 
1 1 1   -5    6   12 o  152.035   5.2338 18801.47  1289.48 18920.30  1830.14 18684.33  1817.12  152.219   7.4193  151.267   7.4128 0.9511719 10.48787 
1 1 1   -5    6   13 o  167.580   7.7972 23000.23  2117.47 22809.14  2980.71 23194.90  3008.59  165.605   11.172  167.001   11.182 -1.396240 15.80647 
1 1 1   -5    6   14 o  133.124   4.8399 14432.72  1044.10 14423.95  1488.61 14441.20  1464.85  132.549   6.9545  132.657   6.8373 -0.1080627 9.752648 
1 1 1   -5    6   15 o   50.047   4.9790  2061.66  398.447  2808.11  874.807  1866.27  447.567   57.463   9.7424   47.424   5.9551 10.03900 11.41825 
1 1 1   -5    6   16 o  194.605   13.119 32250.21  4113.25 32250.21  4113.25   0.0000   0.0000  194.605   13.119  ?   ?  0.000000 13.11948 
1 1 1   -5    6   17 o   60.756   8.8642  3126.23  847.035   0.0000   0.0000  3126.23  847.035  ?   ?    60.756   8.8642 0.000000 8.864180 
1 1 1   -5    6   18 o   44.965   9.7010  1747.76  686.133  1747.76  686.133   0.0000   0.0000   44.965   9.7010  ?   ?  0.000000 9.701019 
1 1 1   -5    6   19 o  137.780   5.1730 15495.25  1155.01 15930.28  1632.91 15059.65  1633.95  139.022   7.2733  135.089   7.4932 3.933365 10.44267 
1 1 1   -5    6   20 o   60.676   5.9558  3050.64  578.068  3052.55  754.740  3047.91  899.100   60.189   7.9311   59.622   9.6342 0.5673714 12.47881 
1 1 1   -5    6   21 o   78.630   14.171  5561.48  1739.29  5561.48  1739.29   0.0000   0.0000   78.630   14.171  ?   ?  0.000000 14.17107 
1 1 1   -5    6   22 o   49.452   6.2028  2055.13  486.144  1979.28  681.779  2133.60  693.390   47.565   9.1775   49.501   8.9743 -1.935528 12.83607 
1 1 1   -5    6   23 o   78.647   7.3789  5199.22  929.436  5319.04  1156.70  4980.88  1561.36   78.775   9.2364   73.998   13.519 4.776733 16.37270 
1 1 1   -5    7    1 o  267.371   11.056 58316.84  4790.17 58764.18  6771.42 57868.73  6777.22  267.033   15.717  264.945   15.858 2.088287 22.32713 
1 1 1   -5    7    2 o  157.307   5.2100 20080.61  1328.13 20538.51  1878.81 19623.24  1877.71  158.976   7.2928  155.383   7.4571 3.593048 10.43041 
1 1 1   -5    7    3 o  322.561   9.2427 84707.04  4831.36 85559.80  6833.29 83854.65  6831.85  323.421   13.038  320.152   13.168 3.269257 18.53067 
1 1 1   -5    7    4 o   95.402   5.4068  7410.63  832.454  8925.01  1192.10  5969.35  1162.97  104.564   7.0769   85.233   8.5346 19.33099 11.08700 
1 1 1   -5    7    5 o  159.816   7.1667 20759.37  1856.08   0.0000   0.0000 20759.37  1856.08  ?   ?   159.816   7.1667 0.000000 7.166719 
1 1 1   -5    7    6 o  170.966   11.198 23974.34  3085.32   0.0000   0.0000 23974.34  3085.32  ?   ?   170.966   11.198 0.000000 11.19796 
1 1 1   -5    7    8 f  126.234   9.5941 13077.61  1947.94 13077.61  1947.94   0.0000   0.0000  126.234   9.5941  ?   ?  0.000000 9.594098 
1 1 1   -5    7    9 o  359.589   14.650 106814.30  8537.06 105112.90 12089.07 108506.80 12057.44  352.443   21.266  358.397   20.850 -5.954071 29.78235 
1 1 1   -5    7   10 o   47.002   5.7483  1823.27  428.709  2450.97  693.608  1435.23  545.355   54.207   8.1480   41.180   8.4553 13.02682 11.74231 
1 1 1   -5    7   11 o   93.349   5.7723  7120.77  868.922  7991.73  1281.93  6380.49  1181.85   98.533   8.1000   87.912   8.3979 10.62091 11.66770 
1 1 1   -5    7   12 o   93.378   8.5571  7213.39  1280.47   0.0000   0.0000  7213.39  1280.47  ?   ?    93.378   8.5571 0.000000 8.557129 
1 1 1   -5    7   13 o   57.577   4.6049  2715.43  426.067  3494.73  835.849  2441.86  495.238   64.725   8.1496   54.416   5.7007 10.30966 9.945539 
1 1 1   -5    7   14 o  183.982   5.9093 27663.60  1761.85 27912.86  2497.48 27416.65  2485.83  184.016   8.3751  182.360   8.4118 1.656616 11.87012 
1 1 1   -5    7   15 o  122.163   9.9896 12490.88  1960.33 12490.88  1960.33   0.0000   0.0000  122.163   9.9896  ?   ?  0.000000 9.989609 
1 1 1   -5    7   16 o   41.104   6.9143  1425.96  444.206  1518.98  798.459  1384.26  534.569   41.753   11.455   40.154   8.4811 1.598820 14.25311 
1 1 1   -5    7   17 o  199.723   7.4566 32931.48  2413.39 32138.99  2946.06 34548.30  4208.03  196.320   9.2602  200.442   13.026 -4.121323 15.98177 
1 1 1   -5    7   18 o  202.293   9.1016 33934.90  2983.69 32724.18  4157.74 35220.43  4284.26  195.835   13.178  203.272   13.075 -7.437180 18.56394 
1 1 1   -5    7   19 o  164.893   6.7304 22366.21  1798.47 25014.81  3325.32 21271.16  2138.17  171.208   12.063  159.996   8.2750 11.21208 14.62804 
1 1 1   -5    7   20 o  107.727   12.863 10200.59  2201.14 10200.59  2201.14   0.0000   0.0000  107.727   12.863  ?   ?  0.000000 12.86292 
1 1 1   -5    7   22 o   53.440   10.005  2524.72  834.584  2524.72  834.584   0.0000   0.0000   53.440   10.005  ?   ?  0.000000 10.00477 
1 1 1   -5    7   23 o   56.780   6.2735  2698.99  567.604  2916.19  831.829  2509.75  776.454   58.066   9.1424   53.746   9.2484 4.319954 13.00446 
1 1 1   -5    8    1 o  165.385   5.2288 22196.48  1401.38 21508.63  1980.76 22885.86  1982.94  162.669   7.5140  167.812   7.2917 -5.142654 10.47040 
1 1 1   -5    8    2 o  508.409   14.092 211853.09 11610.26 216150.30 16420.15 207556.80 16418.62  510.687   19.841  500.196   20.255 10.49048 28.35401 
1 1 1   -5    8    3 o  345.156   13.957 97665.19  7806.72 96162.30 11045.59 99165.24 11035.17  339.803   20.149  345.240   19.807 -5.437195 28.25414 
1 1 1   -5    8    4 o  155.113   6.0231 19540.05  1514.00 19378.59  1855.66 19861.53  2618.38  154.380   7.4174  155.683   10.439 -1.303543 12.80584 
1 1 1   -5    8    5 o   74.871   3.9137  4559.12  473.195  4869.01  675.982  4261.36  662.615   77.252   5.4343   72.217   5.7085 5.034981 7.881528 
1 1 1   -5    8    6 o  103.317   8.7361  8758.82  1448.96   0.0000   0.0000  8758.82  1448.96  ?   ?   103.317   8.7361 0.000000 8.736102 
1 1 1   -5    8    7 o   96.635   5.9868  7617.79  932.920   0.0000   0.0000  7617.79  932.920  ?   ?    96.635   5.9868 0.000000 5.986823 
1 1 1   -5    8    8 o  218.427   7.7029 38880.91  2726.57 39581.50  4713.55 38528.59  3342.55  218.744   13.361  217.111   9.5004 1.632721 16.39444 
1 1 1   -5    8   10 o  187.574   8.4986 28810.51  2583.31 28810.51  2583.31   0.0000   0.0000  187.574   8.4986  ?   ?  0.000000 8.498637 
1 1 1   -5    8   11 o  156.097   10.644 20232.63  2676.45 20232.63  2676.45   0.0000   0.0000  156.097   10.644  ?   ?  0.000000 10.64402 
1 1 1   -5    8   12 o   19.181   7.9746   72.273  409.057   0.0000   0.0000   72.273  409.057  ?   ?    19.181   7.9746 0.000000 7.974607 
1 1 1   -5    8   13 o   87.305   4.9049  6232.26  691.135  6514.93  847.752  5672.05  1193.46   89.091   5.9054   82.353   9.0946 6.738617 10.84363 
1 1 1   -5    8   14 o  111.795   5.2498 10201.75  951.093  9708.43  1174.55 11141.25  1620.90  108.607   6.7064  115.781   8.7027 -7.173920 10.98687 
1 1 1   -5    8   15 o   64.663   6.2567  3460.52  647.425  2633.23  1009.14  4039.24  844.022   54.878   11.704   69.581   7.6093 -14.70248 13.96054 
1 1 1   -5    8   16 o  113.243   4.6524 10469.78  853.772 10518.26  1206.71 10421.19  1208.12  112.884   6.6256  112.348   6.6656 0.5360718 9.398285 
1 1 1   -5    8   17 o  261.184   11.260 57343.45  4765.72 56563.60  6702.18 58141.03  6777.94  253.945   16.373  257.530   16.325 -3.584549 23.12167 
1 1 1   -5    8   18 o   53.332   6.1726  2362.33  523.607  2452.75  749.733  2276.23  731.586   53.682   8.9323   51.631   9.0751 2.051006 12.73350 
1 1 1   -5    8   19 o  113.781   5.5968 10636.17  1031.96 10971.64  1308.63 10084.49  1678.16  114.893   7.0628  108.976   9.6008 5.916687 11.91880 
1 1 1   -5    8   20 o   87.673   9.2974  6547.04  1300.77   0.0000   0.0000  6547.04  1300.77  ?   ?    87.673   9.2974 0.000000 9.297358 
1 1 1   -5    8   21 o  116.053   5.2527 11110.96  987.862 10737.61  1428.70 11452.97  1367.41  112.599   7.8794  116.678   7.2680 -4.078812 10.71961 
1 1 1   -5    8   22 o   76.275   9.9978  5045.00  1206.03  5045.00  1206.03   0.0000   0.0000   76.275   9.9978  ?   ?  0.000000 9.997842 
1 1 1   -5    9    1 o   46.727   3.5308  1780.64  265.393  1922.59  377.437  1641.82  373.244   48.432   4.8753   44.669   5.2568 3.762436 7.169561 
1 1 1   -5    9    2 o  145.805   7.0762 17281.31  1671.96 15333.32  2368.21 19217.17  2360.83  136.635   10.783  153.259   9.5532 -16.62476 14.40626 
1 1 1   -5    9    3 o  253.823   10.669 52609.43  4388.61 45899.79  6208.31 59310.95  6204.56  235.314   16.383  268.308   14.322 -32.99362 21.76018 
1 1 1   -5    9    4 o  163.111   5.2988 21601.76  1400.61 20890.06  1977.25 22318.52  1984.28  160.225   7.6151  165.633   7.3926 -5.407791 10.61324 
1 1 1   -5    9    5 o  137.825   7.0107 15492.00  1560.68 17180.32  2193.39 13760.69  2221.13  144.802   9.3981  129.295   10.697 15.50706 14.23891 
1 1 1   -5    9    6 o  265.240   7.6528 57308.84  3289.41 58213.58  4654.01 56405.73  4649.84  266.631   10.771  262.416   10.934 4.214844 15.34849 
1 1 1   -5    9    7 o  406.442   11.557 135793.41  7612.28 134749.50 10766.05 136837.09 10764.73  401.882   16.531  405.076   16.399 -3.194305 23.28513 
1 1 1   -5    9    8 o  239.609   14.717 48000.84  5686.85   0.0000   0.0000 48000.84  5686.85  ?   ?   239.609   14.717 0.000000 14.71703 
1 1 1   -5    9    9 o  121.848   9.1951 12255.66  1802.27   0.0000   0.0000 12255.66  1802.27  ?   ?   121.848   9.1951 0.000000 9.195107 
1 1 1   -5    9   10 o  159.360   7.2811 20783.98  1880.33 20783.98  1880.33   0.0000   0.0000  159.360   7.2811  ?   ?  0.000000 7.281142 
1 1 1   -5    9   11 o   69.751   7.6964  4041.18  855.472  4041.18  855.472   0.0000   0.0000   69.751   7.6964  ?   ?  0.000000 7.696435 
1 1 1   -5    9   12 o  223.380   9.8089 41418.21  3550.76 41463.23  5054.56 41374.36  4989.14  220.228   14.239  220.135   14.059 0.9295654E-01 20.01020 
1 1 1   -5    9   13 o   85.677   4.2318  5976.83  587.549  5706.98  838.411  6237.24  823.625   83.253   6.2603   87.137   5.8669 -3.884216 8.579726 
1 1 1   -5    9   15 o   15.026   6.0597   83.339  227.327  122.492  369.284   59.449  288.462   18.899   7.6869   16.210   6.7145 2.688993 10.20651 
1 1 1   -5    9   16 o   54.031   7.3396  2446.05  626.016  2928.76  794.561  1655.96  1016.53   58.889   8.5780   43.743   13.221 15.14595 15.75973 
1 1 1   -5    9   17 o  192.559   6.8327 30478.65  2132.12 34336.77  2645.94 23334.73  3600.48  203.840   8.0100  164.567   13.623 39.27298 15.80371 
1 1 1   -5    9   18 o   31.407   7.9246  852.291  403.318  822.042  595.267  877.962  548.370   31.476   10.209   32.080   9.7135 -0.6044979 14.09186 
1 1 1   -5    9   19 o   37.011   11.205  1191.36  729.739   0.0000   0.0000  1191.36  729.739  ?   ?    37.011   11.205 0.000000 11.20503 
1 1 1   -5    9   20 o   41.072   7.8390  1463.33  502.718  1424.71  666.941  1514.14  765.007   39.855   10.264   40.893   11.210 -1.037518 15.19919 
1 1 1   -5    9   21 o   38.961   14.283  1225.40  1179.86   0.0000   0.0000  1225.40  1179.86  ?   ?    38.961   14.283 0.000000 14.28274 
1 1 1   -5   10    1 o  173.106   11.326 24610.11  3159.58 24610.11  3159.58   0.0000   0.0000  173.106   11.326  ?   ?  0.000000 11.32560 
1 1 1   -5   10    2 o   29.495   6.1487  733.343  284.371  1572.26  512.749  360.687  341.743   43.330   7.5783   22.270   7.7384 21.06054 10.83112 
1 1 1   -5   10    3 o   62.735   3.8693  3205.01  391.442  3055.21  539.221  3371.91  569.156   61.082   5.5068   64.192   5.5252 -3.110222 7.800784 
1 1 1   -5   10    4 o   80.092   5.5028  5236.75  709.879  4415.66  952.125  6264.46  1065.20   73.147   8.1720   87.367   7.5993 -14.22010 11.15935 
1 1 1   -5   10    5 o  122.783   4.5813 12242.85  911.546 11566.20  1283.83 12930.77  1294.48  119.005   6.6841  125.895   6.3657 -6.889214 9.230375 
1 1 1   -5   10    6 f  197.621   6.1139 31792.78  1957.97 32282.39  2770.43 31304.19  2767.54  198.681   8.6047  195.621   8.7302 3.059814 12.25789 
1 1 1   -5   10    7 o  119.508   6.5151 11678.38  1256.98 11333.95  1803.33 12003.87  1753.02  117.107   9.5865  120.669   9.0302 -3.562210 13.16981 
1 1 1   -5   10    8 o  241.584   10.347 48165.86  4050.93 48101.85  5747.85 48229.03  5710.09  238.672   14.936  239.068   14.812 -0.3958588 21.03520 
1 1 1   -5   10    9 o   26.095   6.6681  577.983  283.023  847.357  586.550  496.232  323.129   32.146   10.103   24.548   7.4617 7.598475 12.55945 
1 1 1   -5   10   10 o   99.920   8.9581  8305.51  1435.12   0.0000   0.0000  8305.51  1435.12  ?   ?    99.920   8.9581 0.000000 8.958136 
1 1 1   -5   10   11 o  176.790   6.6282 25612.69  1898.93 25539.65  3270.09 25649.85  2332.49  174.153   11.654  176.407   8.1592 -2.254578 14.22658 
1 1 1   -5   10   12 o  128.994   6.8065 13695.04  1417.79 13695.04  1417.79   0.0000   0.0000  128.994   6.8065  ?   ?  0.000000 6.806541 
1 1 1   -5   10   13 o  105.877   9.6774  9432.70  1642.04  9432.70  1642.04   0.0000   0.0000  105.877   9.6774  ?   ?  0.000000 9.677353 
1 1 1   -5   10   14 o   53.926   4.7581  2393.55  411.545  2306.49  662.737  2448.19  525.044   52.168   8.1023   54.283   6.0727 -2.115299 10.12544 
1 1 1   -5   10   15 o  111.877   6.8153 10323.97  1229.73 10650.35  1680.32  9947.57  1804.51  112.805   9.2740  108.557   10.384 4.247978 13.92266 
1 1 1   -5   10   16 o  104.071   4.4006  8828.90  742.157 10118.50  1084.70  7693.80  1017.65  110.955   6.0555   96.588   6.5401 14.36734 8.913012 
1 1 1   -5   10   17 o   70.174   5.0544  4054.56  570.930  4050.10  823.900  4058.68  791.886   69.504   7.4300   69.675   7.1132 -0.1703262 10.28605 
1 1 1   -5   10   18 o   51.367   9.1067  2279.56  730.305  2576.60  1395.69  2167.56  856.990   52.744   15.381   49.463   10.978 3.280567 18.89702 
1 1 1   -5   10   19 o   89.687   7.4914  6790.58  1078.83  7086.45  1831.00  6633.25  1335.22   88.112   13.232   87.549   9.5669 0.5628891 16.32822 
1 1 1   -5   10   20 o  117.740   7.3843 11654.46  1401.79 11940.24  1868.87 11286.86  2119.58  117.512   9.9062  112.806   11.768 4.706192 15.38244 
1 1 1   -5   11    1 o  119.590   6.3867 11666.68  1233.25 11666.68  1233.25   0.0000   0.0000  119.590   6.3867  ?   ?  0.000000 6.386655 
1 1 1   -5   11    2 o  195.239   8.6059 31126.29  2722.84 30358.71  3835.89 31905.80  3865.63  191.637   12.419  196.546   12.197 -4.908691 17.40652 
1 1 1   -5   11    3 o  224.253   13.924 41816.69  5035.07   0.0000   0.0000 41816.69  5035.07  ?   ?   224.253   13.924 0.000000 13.92395 
1 1 1   -5   11    4 o   47.753   4.5606  1869.49  348.631  1934.66  495.423  1805.55  490.688   48.305   6.4933   46.603   6.6892 1.702511 9.322437 
1 1 1   -5   11    5 o  220.319   6.7079 39592.48  2394.96 38011.52  3381.54 41183.66  3392.44  215.101   9.7010  224.007   9.3453 -8.906235 13.47015 
1 1 1   -5   11    6 o  132.846   6.8588 14451.01  1471.53 13612.97  2087.41 15278.91  2074.76  128.128   10.136  135.975   9.4749 -7.846786 13.87489 
1 1 1   -5   11    7 o   96.671   6.0512  7655.80  943.193  6725.14  1352.99  8535.67  1315.55   89.855   9.4324  101.686   8.0492 -11.83121 12.40000 
1 1 1   -5   11    8 o  216.195   6.6613 38250.51  2333.79 35930.99  3298.16 40576.56  3302.80  208.355   9.7681  221.681   9.1938 -13.32628 13.41430 
1 1 1   -5   11    9 o  209.952   9.2751 36486.68  3155.69 36248.49  4440.57 36729.71  4485.41  206.582   13.336  207.919   13.383 -1.337173 18.89323 
1 1 1   -5   11   10 o   54.875   4.7071  2472.05  414.529  2365.50  524.936  2648.58  675.652   53.415   6.1785   56.254   7.6067 -2.839466 9.799770 
1 1 1   -5   11   11 o  101.017   8.6884  8511.85  1408.45   0.0000   0.0000  8511.85  1408.45  ?   ?   101.017   8.6884 0.000000 8.688416 
1 1 1   -5   11   12 o   82.846   8.2159  5742.28  1088.47   0.0000   0.0000  5742.28  1088.47  ?   ?    82.846   8.2159 0.000000 8.215886 
1 1 1   -5   11   13 o   89.167   5.0364  6521.21  724.761  6562.05  873.559  6431.02  1298.25   89.201   6.0794   87.284   9.3226 1.917297 11.12974 
1 1 1   -5   11   14 o   74.007   8.3716  4587.09  986.353  4587.09  986.353   0.0000   0.0000   74.007   8.3716  ?   ?  0.000000 8.371553 
1 1 1   -5   11   15 o   59.286   6.2999  2915.65  595.993  3544.75  893.442  2411.25  800.001   64.810   8.7288   52.997   9.6714 11.81341 13.02791 
1 1 1   -5   11   16 o  103.688   4.8165  8801.58  809.310  8412.96  1154.85  9176.63  1134.50  100.524   7.1356  105.174   6.6912 -4.650345 9.782036 
1 1 1   -5   11   17 o   69.549   7.7224  4075.85  855.669  4125.18  1511.15  4052.56  1038.13   67.096   14.333   68.654   9.5931 -1.558220 17.24748 
1 1 1   -5   11   18 o   22.630   8.1935  369.451  386.549  415.611  480.170  284.452  651.587   24.490   9.0879   25.220   10.228 -0.7301102 13.68227 
1 1 1   -5   11   19 o   95.430   7.0010  7651.50  1075.13  7929.01  1398.76  7250.85  1680.70   96.003   9.0995   90.042   11.803 5.961182 14.90305 
1 1 1   -5   11   20 o   19.059   8.1382   18.820  444.610   28.636  548.433   0.0004  759.404   21.116   9.0281   24.293   10.507 -3.177004 13.85328 
1 1 1   -5   12    1 o  159.783   7.3884 20838.86  1913.10 20838.86  1913.10   0.0000   0.0000  159.783   7.3884  ?   ?  0.000000 7.388402 
1 1 1   -5   12    2 o   59.562   6.0428  2919.09  575.191  3838.17  784.843  1852.67  845.416   68.196   7.2112   46.477   11.328 21.71908 13.42851 
1 1 1   -5   12    3 o  200.090   7.2587 32712.16  2353.65 34400.89  2882.19 29331.60  4077.90  204.822   8.6834  187.102   13.541 17.72044 16.08594 
1 1 1   -5   12    4 o   84.838   6.2971  5904.59  859.555  6425.08  1231.89  5410.76  1199.93   88.034   8.7511   80.575   9.3643 7.459091 12.81684 
1 1 1   -5   12    5 o   23.019   7.7363  407.303  340.934  346.466  700.312  426.201  390.310   27.147   10.739   23.933   8.2727 3.214056 13.55625 
1 1 1   -5   12    6 o   32.398   7.1437  893.233  364.968  841.728  528.153  940.305  504.916   31.731   9.5160   33.231   9.1060 -1.500633 13.17097 
1 1 1   -5   12    7 o   50.675   4.3758  2105.82  355.818  2034.41  479.277  2193.51  531.111   49.519   6.1016   51.364   6.5283 -1.844685 8.935757 
1 1 1   -5   12    8 o  178.711   8.4069 26353.98  2434.69 27760.81  3411.02 24892.82  3476.25  181.582   11.653  171.361   12.607 10.22079 17.16781 
1 1 1   -5   12    9 o  111.460   5.2419 10144.02  946.809  9490.41  1166.07 11408.77  1622.06  107.338   6.7379  117.150   8.6044 -9.811867 10.92858 
1 1 1   -5   12   10 o  175.696   8.1444 25544.58  2318.87 24985.02  3277.02 26105.75  3281.73  171.412   11.870  175.406   11.611 -3.993713 16.60473 
1 1 1   -5   12   11 o  109.845   6.6156  9966.72  1172.13  9060.26  1709.71 10770.59  1610.06  103.289   10.354  113.378   8.8328 -10.08896 13.60950 
1 1 1   -5   12   12 o  179.522   6.8340 26535.75  1988.14 26764.80  3482.93 26425.04  2421.40  176.869   12.227  178.436   8.3739 -1.567734 14.81945 
1 1 1   -5   12   13 o   45.634   13.222  1820.51  1034.39   0.0000   0.0000  1820.51  1034.39  ?   ?    45.634   13.222 0.000000 13.22243 
1 1 1   -5   12   15 o  106.732   7.1741  9492.83  1233.64  9492.83  1233.64   0.0000   0.0000  106.732   7.1741  ?   ?  0.000000 7.174141 
1 1 1   -5   12   16 o  170.802   13.156 25752.80  3613.49 25752.80  3613.49   0.0000   0.0000  170.802   13.156  ?   ?  0.000000 13.15630 
1 1 1   -5   12   17 o   46.137   9.6921  1890.44  701.596  1745.79  1371.79  1941.69  816.460   43.961   15.490   46.282   11.041 -2.320995 19.02160 
1 1 1   -5   12   18 o   59.430   7.5089  3009.11  707.030  2710.96  853.649  3660.44  1261.73   55.409   9.8688   63.033   12.789 -7.624176 16.15417 
1 1 1   -5   12   19 o   94.009   5.8445  7341.47  885.973  6350.85  1381.59  8033.36  1154.64   85.295   10.198   97.673   7.3487 -12.37845 12.56962 
1 1 1   -5   13    1 o   61.377   6.1801  3104.20  606.328  2937.70  803.453  3324.46  924.104   59.215   8.6262   62.899   9.3506 -3.683655 12.72190 
1 1 1   -5   13    2 f  127.870   4.6672 13305.26  967.116 14145.61  1375.55 12483.81  1360.00  131.590   6.4505  123.375   6.8289 8.214584 9.393779 
1 1 1   -5   13    3 o  175.398   5.7097 25100.74  1622.90 25763.16  2299.33 24443.14  2290.94  177.105   8.0115  172.454   8.1976 4.651535 11.46231 
1 1 1   -5   13    4 o   68.692   9.6965  3977.47  1049.37  3977.47  1049.37   0.0000   0.0000   68.692   9.6965  ?   ?  0.000000 9.696507 
1 1 1   -5   13    5 o  254.220   10.879 53888.96  4481.83 53888.96  4481.83   0.0000   0.0000  254.220   10.879  ?   ?  0.000000 10.87900 
1 1 1   -5   13    6 o  139.801   5.8152 15974.17  1317.43 16687.89  2267.10 15610.28  1618.81  141.391   9.9581  137.678   7.2815 3.713501 12.33628 
1 1 1   -5   13    7 o  193.773   8.6767 31058.11  2724.62 29463.69  3820.91 32707.58  3886.31  186.175   12.741  196.528   12.264 -10.35381 17.68449 
1 1 1   -5   13    8 o   46.047   4.7157  1747.59  346.920  1601.23  468.704  1924.93  515.926   43.633   6.8547   47.933   6.8356 -4.300190 9.680457 
1 1 1   -5   13    9 o  131.851   4.9320 14206.42  1053.81 12741.21  1469.61 15757.24  1511.93  124.024   7.3448  138.352   6.7436 -14.32845 9.971025 
1 1 1   -5   13   10 o   68.340   6.1431  3865.29  673.056  2970.02  1011.80  4575.89  901.424   58.402   11.096   74.010   7.6251 -15.60790 13.46382 
1 1 1   -5   13   11 o   19.753   7.0601  275.072  285.959  207.606  417.634  334.620  392.362   20.990   8.2967   22.398   8.2326 -1.407707 11.68804 
1 1 1   -5   13   12 o   81.132   7.7003  5476.77  1000.27  5740.19  1251.33  5010.50  1664.79   82.520   9.5329   75.310   14.161 7.209419 17.07064 
1 1 1   -5   13   13 o   64.904   7.8461  3542.01  808.495  3786.07  990.774  3055.59  1398.73   66.618   9.4419   57.897   14.840 8.721066 17.58868 
1 1 1   -5   13   14 o   57.390   8.3373  2810.51  752.708   0.0000   0.0000  2810.51  752.708  ?   ?    57.390   8.3373 0.000000 8.337313 
1 1 1   -5   13   15 o   69.655   7.5628  4090.42  839.959   0.0000   0.0000  4090.42  839.959  ?   ?    69.655   7.5628 0.000000 7.562820 
1 1 1   -5   13   17 o   84.685   7.6998  6075.43  1045.13  6075.43  1045.13   0.0000   0.0000   84.685   7.6998  ?   ?  0.000000 7.699767 
1 1 1   -5   14    1 o  155.189   5.3289 19641.30  1340.14 20029.27  1893.63 19252.00  1896.87  156.224   7.4798  153.120   7.6445 3.104492 10.69516 
1 1 1   -5   14    2 o  189.417   6.1013 29328.56  1872.84 29698.18  2650.07 28959.76  2647.13  189.781   8.6168  187.369   8.7181 2.412659 12.25786 
1 1 1   -5   14    3 o  130.889   6.8729 14080.89  1452.71 14258.96  2104.38 13918.78  2007.89  130.690   10.013  129.246   9.6564 1.444153 13.91030 
1 1 1   -5   14    4 o  138.708   7.0768 15832.11  1585.44 15832.11  1585.44   0.0000   0.0000  138.708   7.0768  ?   ?  0.000000 7.076843 
1 1 1   -5   14    5 o   56.378   5.6165  2623.47  506.311  2663.92  608.375  2532.31  913.220   56.585   6.7689   54.138   10.788 2.447689 12.73573 
1 1 1   -5   14    6 o  178.874   12.050 27208.32  3472.53 27208.32  3472.53   0.0000   0.0000  178.874   12.050  ?   ?  0.000000 12.04980 
1 1 1   -5   14    7 o   80.991   5.0837  5383.25  663.842  5600.48  1135.59  5270.47  818.206   81.639   8.7184   79.844   6.3768 1.794708 10.80155 
1 1 1   -5   14    8 o  120.479   6.9232 11999.54  1346.01 11999.54  1346.01   0.0000   0.0000  120.479   6.9232  ?   ?  0.000000 6.923223 
1 1 1   -5   14    9 o  201.102   9.1555 33652.84  2983.71 34232.58  4286.64 33108.00  4155.60  199.546   13.333  196.396   13.133 3.149536 18.71459 
1 1 1   -5   14   10 o  202.240   7.4918 33702.27  2455.34 30689.00  3008.66 39710.88  4248.55  191.676   9.7179  216.300   12.170 -24.62357 15.57405 
1 1 1   -5   14   11 o   42.020   15.503  1318.99  1393.28   0.0000   0.0000  1318.99  1393.28  ?   ?    42.020   15.503 0.000000 15.50276 
1 1 1   -5   14   12 o  133.184   11.588 15338.33  2476.06   0.0000   0.0000 15338.33  2476.06  ?   ?   133.184   11.588 0.000000 11.58780 
1 1 1   -5   14   13 o  135.044   5.3233 14980.59  1164.97 15035.83  1655.97 14926.46  1639.20  134.126   7.6505  133.663   7.5991 0.4629211 10.78311 
1 1 1   -5   14   14 f   61.047   8.0674  3179.42  778.542  4441.08  1530.27  2738.80  904.327   69.246   14.116   55.685   10.404 13.56095 17.53567 
1 1 1   -5   14   15 o   62.844   16.017  3928.43  1636.02  3928.43  1636.02   0.0000   0.0000   62.844   16.017  ?   ?  0.000000 16.01735 
1 1 1   -5   14   16 o   93.054   9.8967  7515.34  1469.49   0.0000   0.0000  7515.34  1469.49  ?   ?    93.054   9.8967 0.000000 9.896749 
1 1 1   -5   15    1 f   77.986   5.2581  4985.88  660.628  5274.73  1155.86  4845.74  805.087   79.319   9.1607   76.631   6.5459 2.688210 11.25912 
1 1 1   -5   15    2 o   90.338   6.1785  6713.92  899.067  6484.78  1348.64  6897.21  1206.20   87.834   9.6330   91.035   8.2663 -3.201241 12.69358 
1 1 1   -5   15    3 o  193.836   6.3130 30811.42  1983.01 31883.58  2806.94 29743.13  2801.86  196.061   8.8346  189.213   9.1378 6.848083 12.71017 
1 1 1   -5   15    4 o   89.674   6.5719  6641.88  948.369  6579.08  1275.13  6719.63  1418.72   88.515   9.0155   89.114   9.9965 -0.5997391 13.46137 
1 1 1   -5   15    5 o   62.548   9.1955  3325.41  904.239  3325.41  904.239   0.0000   0.0000   62.548   9.1955  ?   ?  0.000000 9.195536 
1 1 1   -5   15    6 o   39.071   7.6956  1303.52  469.911  1494.83  558.753  841.258  868.540   41.716   8.5525   33.899   12.281 7.816753 14.96520 
1 1 1   -5   15    7 o   94.648   5.6423  7354.89  861.474  8096.65  1040.94  5742.52  1534.70   99.111   6.5174   81.667   11.950 17.44467 13.61173 
1 1 1   -5   15    8 o   21.950   9.0294  137.910  516.814   0.0000   0.0000  137.910  516.814  ?   ?    21.950   9.0294 0.000000 9.029433 
1 1 1   -5   15    9 o   57.943   5.9938  2780.95  554.668  2656.40  839.622  2877.41  738.844   55.676   9.6560   58.467   8.0086 -2.791172 12.54498 
1 1 1   -5   15   10 o   61.752   9.4667  3271.47  917.135  3536.04  1201.83  2902.58  1419.15   63.207   12.175   56.161   15.215 7.046207 19.48684 
1 1 1   -5   15   11 o   53.139   15.342  2628.42  1394.84   0.0000   0.0000  2628.42  1394.84  ?   ?    53.139   15.342 0.000000 15.34206 
1 1 1   -5   15   12 o   93.921   5.2031  7268.06  788.830  7031.40  1081.36  7537.24  1153.25   91.625   7.3446   94.787   7.5711 -3.162163 10.54821 
1 1 1   -5   15   13 f   23.279   9.4805  224.887  562.651  116.286  1311.89  249.366  622.843   31.629   13.745   24.418   9.9630 7.210787 16.97626 
1 1 1   -5   15   14 o   40.290   10.050  1460.28  653.977  1823.05  1437.56  1365.61  734.368   44.549   15.839   38.813   11.111 5.736256 19.34778 
1 1 1   -5   15   15 o  101.499   9.2332  8857.19  1502.08 11125.57  2288.74  7140.92  1990.82  110.902   12.981   87.472   14.556 23.42921 19.50320 
1 1 1   -5   16    1 o   59.039   6.3413  2892.25  597.185  2872.88  987.928  2903.41  749.649   57.572   10.990   58.730   8.0915 -1.157829 13.64733 
1 1 1   -5   16    2 o   65.133   4.8020  3481.47  503.274  3500.48  723.002  3463.60  700.983   64.859   6.9892   64.557   6.8029 0.3018875 9.753406 
1 1 1   -5   16    3 o   65.570   7.8044  3597.51  812.993  3811.65  1030.74  3244.97  1322.54   66.943   9.7909   60.396   13.813 6.546726 16.93096 
1 1 1   -5   16    4 o  133.500   5.9313 14590.86  1283.17 14500.97  2193.01 14637.66  1582.31  131.328   10.389  133.151   7.3618 -1.823013 12.73319 
1 1 1   -5   16    5 o  246.334   8.6209 50209.32  3441.39 50156.79  4232.84 50311.74  5910.67  244.859   10.667  240.970   15.214 3.888153 18.58145 
1 1 1   -5   16    6 o  199.835   9.2781 33174.66  3004.60 33174.66  3004.60   0.0000   0.0000  199.835   9.2781  ?   ?  0.000000 9.278090 
1 1 1   -5   16    7 o   77.137   12.658  5193.20  1527.37  5193.20  1527.37   0.0000   0.0000   77.137   12.658  ?   ?  0.000000 12.65793 
1 1 1   -5   16    8 o   75.286   6.2894  4700.59  760.302  4899.74  897.874  4195.94  1429.29   76.568   7.3256   68.446   13.366 8.122734 15.24146 
1 1 1   -5   16    9 o   68.620   9.2885  4035.39  1006.34  4215.62  1285.84  3750.48  1616.66   69.015   11.929   63.191   15.823 5.824436 19.81534 
1 1 1   -5   16   10 o   70.304   7.4770  4157.41  838.775   0.0000   0.0000  4157.41  838.775  ?   ?    70.304   7.4770 0.000000 7.476984 
1 1 1   -5   16   11 o   54.638   7.6072  2547.02  655.286  2487.84  1045.37  2585.32  841.033   52.016   12.547   54.149   9.9512 -2.132557 16.01390 
1 1 1   -5   16   12 f   32.768   11.880  859.374  813.051  937.051  1964.82  843.324  893.104   40.842   17.260   33.148   12.376 7.694557 21.23840 
1 1 1   -5   16   13 o   97.597   13.891  8764.09  2135.04  8764.09  2135.04   0.0000   0.0000   97.597   13.891  ?   ?  0.000000 13.89143 
1 1 1   -5   17    1 o   79.702   5.1268  5203.58  658.654  5600.56  950.533  4836.91  913.525   82.278   7.2015   76.355   7.4790 5.923538 10.38250 
1 1 1   -5   17    2 o  103.731   14.158  9327.39  2317.75   0.0000   0.0000  9327.39  2317.75  ?   ?   103.731   14.158 0.000000 14.15772 
1 1 1   -5   17    3 o  111.391   4.9037 10123.10  885.171 15320.54  1202.84  3983.47  1307.32  136.931   5.4206   67.713   12.370 69.21799 13.50538 
1 1 1   -5   17    4 o  101.140   5.8471  8407.67  954.253  7551.58  1242.18  9640.31  1490.55   95.197   8.1300  107.461   8.6322 -12.26382 11.85801 
1 1 1   -5   17    5 o   78.546   6.7917  5123.91  855.990  4590.51  1392.18  5448.13  1085.40   72.339   12.317   80.491   8.4472 -8.152657 14.93557 
1 1 1   -5   17    6 o   42.703   8.5029  1574.87  567.724  2112.43  1112.42  1385.55  660.169   48.313   13.621   39.692   10.206 8.620560 17.02080 
1 1 1   -5   17    7 o   75.345   6.8738  4736.55  830.040  5119.68  983.086  3785.29  1549.05   78.011   7.8846   63.900   15.184 14.11167 17.10868 
1 1 1   -5   17    8 o   35.116   14.998  282.138  1510.69   0.0000   0.0000  282.138  1510.69  ?   ?    35.116   14.998 0.000000 14.99788 
1 1 1   -5   17    9 o  101.911   6.5761  8670.50  1080.24  9085.92  1271.41  7592.18  2048.39  103.823   7.6097   90.489   14.455 13.33484 16.33607 
1 1 1   -5   17   10 o   87.309   5.8032  6351.19  816.394  6459.69  1206.48  6259.54  1108.81   86.596   8.7158   85.581   8.0910 1.014877 11.89239 
1 1 1   -5   17   11 o   29.956   11.560  587.541  794.998 -216.1899  1954.09  746.959  870.277   35.922   16.130   32.234   12.179 3.688145 20.21148 
1 1 1   -5   17   12 o   74.522   7.7735  4716.87  924.942  7394.09  1336.98  2259.34  1280.95   92.795   9.0042   48.835   14.859 43.95945 17.37437 
1 1 1   -5   18    1 o   29.729   12.338  265.554  976.827  436.100  1116.93 -289.2010  2014.45   32.638   13.332   37.494   16.635 -4.856228 21.31853 
1 1 1   -5   18    2 o   79.882   6.9106  5307.42  885.768  5462.09  984.137  4647.67  2032.53   80.830   7.6026   70.060   17.851 10.77045 19.40280 
1 1 1   -5   18    3 o   35.501   8.5632  1094.14  486.945  951.530  1002.31  1138.20  557.107   35.804   13.158   36.127   9.4190 -0.3231468 16.18214 
1 1 1   -5   18    4 o   78.791   8.6464  5249.98  1085.86   0.0000   0.0000  5249.98  1085.86  ?   ?    78.791   8.6464 0.000000 8.646425 
1 1 1   -5   18    5 o   54.630   6.3366  2494.02  550.553  2595.77  797.138  2401.22  761.296   54.843   9.3016   52.719   9.2483 2.123829 13.11686 
1 1 1   -5   18    6 o  144.895   5.7162 17308.58  1342.20 18001.37  1868.66 16570.23  1929.11  146.432   7.9040  140.067   8.5397 6.364868 11.63618 
1 1 1   -5   18    7 o   76.831   10.775  5220.86  1304.66  5482.76  1531.05  4526.44  2493.07   77.630   12.603   64.603   20.887 13.02700 24.39429 
1 1 1   -5   18    8 o  148.868   5.9903 18402.44  1445.12 17694.75  2003.08 19170.62  2086.92  143.899   8.6297  149.793   8.6338 -5.893661 12.20715 
1 1 1   -5   18    9 o  115.342   7.3083 11173.45  1358.97 11802.28  1596.70  9520.62  2588.63  117.890   8.4130   99.558   16.632 18.33246 18.63845 
1 1 1   -5   18   10 o  130.136   8.2031 14346.96  1721.08 18439.93  2922.86 12174.62  2129.38  143.408   12.709  117.558   11.317 25.85004 17.01744 
1 1 1   -5   19    1 o  135.137   11.254 15703.74  2442.14 15703.74  2442.14   0.0000   0.0000  135.137   11.254  ?   ?  0.000000 11.25395 
1 1 1   -5   19    2 o  132.010   6.4431 14402.94  1378.34 15274.84  2312.90 13922.77  1716.42  133.236   10.805  128.737   8.2712 4.498703 13.60765 
1 1 1   -5   19    3 o   81.766   11.736  5917.58  1510.45  5917.58  1510.45   0.0000   0.0000   81.766   11.736  ?   ?  0.000000 11.73564 
1 1 1   -5   19    4 o   29.288   8.9338  737.684  462.620  794.485  1032.18  723.406  517.509   33.997   13.158   29.317   9.5197 4.680792 16.24053 
1 1 1   -5   19    5 o   29.007   12.635   24.888  1113.81  -8.2590  1230.56  175.133  2619.86   30.113   13.194   41.865   18.746 -11.75225 22.92382 
1 1 1   -5   19    6 o   68.152   13.574  4285.57  1446.52  4573.53  1668.94  3416.03  2900.15   69.405   15.255   58.090   22.164 11.31464 26.90632 
1 1 1   -5   19    7 o   42.460   11.117  1622.34  773.945  519.677  1249.41  2308.89  985.869   33.875   13.998   50.311   12.215 -16.43648 18.57794 
1 1 1   -5   20    1 o   43.028   9.9038  1642.99  676.250   0.0000   0.0000  1642.99  676.250  ?   ?    43.028   9.9038 0.000000 9.903778 
1 1 1   -5   20    2 o   32.597   13.275  521.006  1103.14  521.006  1103.14   0.0000   0.0000   32.597   13.275  ?   ?  0.000000 13.27506 
1 1 1   -5   20    3 o   25.474   11.807 -794.2944  1160.51 -794.2944  1160.51   0.0000   0.0000   25.474   11.807  ?   ?  0.000000 11.80748 
1 1 1   -5   20    4 o  115.353   10.610 11529.22  1961.16 10995.35  2188.52 13705.62  4418.79  111.397   12.330  110.951   25.156 0.4456177 28.01526 
1 1 1   -4  -21    4 o  109.878   12.556 10545.16  2195.54  6871.48  2550.99 21041.20  4311.92   84.480   19.084  150.400   18.052 -65.91959 26.26944 
1 1 1   -4  -21    5 o  148.402   21.155 21339.93  4943.63   0.0000   0.0000 21339.93  4943.63  ?   ?   148.402   21.155 0.000000 21.15542 
1 1 1   -4  -21    6 o   89.100   15.658  7218.87  2178.38  4448.86  2449.20 17707.63  4765.90   67.470   20.550  133.528   22.846 -66.05804 30.72907 
1 1 1   -4  -20    1 o   47.621   18.809  1706.84  2144.83   0.0000   0.0000  1706.84  2144.83  ?   ?    47.621   18.809 0.000000 18.80855 
1 1 1   -4  -20    2 o  106.250   9.4107  9624.53  1603.57  9238.46  1810.89 11026.94  3451.40  103.161   11.002  104.375   21.130 -1.213387 23.82287 
1 1 1   -4  -20    3 o   83.874   16.755  6656.29  2197.60   0.0000   0.0000  6656.29  2197.60  ?   ?    83.874   16.755 0.000000 16.75454 
1 1 1   -4  -20    4 o   76.576   10.090  5061.23  1221.65  5329.16  1840.66  4850.28  1633.24   75.687   15.528   72.788   14.356 2.899414 21.14757 
1 1 1   -4  -20    5 o   87.909   8.5231  6534.76  1198.94  6802.92  1772.67  6308.66  1627.71   87.484   12.890   84.558   12.234 2.925606 17.77163 
1 1 1   -4  -20    6 o  135.697   8.0026 15418.04  1751.97 16827.50  2780.70 14490.24  2256.08  138.650   12.511  129.819   10.823 8.831100 16.54231 
1 1 1   -4  -20    7 f   50.715   15.597  2357.89  1406.52  2391.37  1501.50  2118.10  4018.50   51.069   16.178   57.336   24.474 -6.267239 29.33763 
1 1 1   -4  -20    8 o  108.240   8.2536  9827.84  1436.82  9374.99  1976.84 10334.97  2091.98  103.797   11.972  108.988   12.046 -5.191093 16.98350 
1 1 1   -4  -20    9 o   80.105   13.846  5724.02  1732.35  6287.15  2024.23  4182.74  3348.88   83.067   15.611   65.720   24.067 17.34698 28.68667 
1 1 1   -4  -20   10 o   35.262   14.046  664.214  1205.57  818.500  1320.66 -107.1057  2952.86   37.455   14.770   45.396   20.141 -7.940353 24.97611 
1 1 1   -4  -20   11 o   74.592   10.498  4761.97  1233.85  3980.06  1677.14  5684.46  1821.67   66.033   15.870   79.817   14.623 -13.78410 21.57956 
1 1 1   -4  -20   12 o  134.546   8.7725 15114.57  1902.24 18047.45  3032.88 13212.61  2442.35  144.556   13.089  123.987   12.319 20.56909 17.97408 
1 1 1   -4  -19    1 o  158.498   6.9462 20732.77  1784.14 21474.19  2651.87 20119.66  2411.52  159.267   10.330  154.549   9.6775 4.717743 14.15529 
1 1 1   -4  -19    2 o   57.103   9.9713  2808.18  889.127  3219.84  1379.76  2515.82  1162.74   59.718   14.420   53.003   13.500 6.715015 19.75342 
1 1 1   -4  -19    3 o   90.343   7.2309  6774.87  1049.76  7506.60  1555.71  6163.18  1422.39   93.986   10.388   85.000   10.553 8.985519 14.80823 
1 1 1   -4  -19    4 o   37.409   13.653  1031.70  1076.32  979.681  1184.62  1277.85  2576.74   37.752   14.222   49.076   20.172 -11.32470 24.68118 
1 1 1   -4  -19    5 o  103.505   23.222 10514.59  3799.29 10514.59  3799.29   0.0000   0.0000  103.505   23.222  ?   ?  0.000000 23.22212 
1 1 1   -4  -19    6 o  144.959   10.282 17695.19  2399.71 15322.66  4165.10 18874.05  2935.98  127.739   20.840  148.541   12.308 -20.80210 24.20268 
1 1 1   -4  -19    7 o   84.609   12.918  6230.64  1715.01  4706.71  3816.96  6616.11  1919.69   70.507   25.713   86.665   14.158 -16.15737 29.35337 
1 1 1   -4  -19    8 o   36.645   14.605  709.193  1304.19  1478.08  3113.45  545.566  1436.28   53.018   22.018   36.721   15.073 16.29657 26.68307 
1 1 1   -4  -19    9 o  163.667   11.159 22720.92  2942.14 25728.84  5531.34 21534.15  3474.40  165.268   21.137  157.518   13.749 7.750580 25.21545 
1 1 1   -4  -19   10 o   47.181   15.739  1919.31  1411.10  1878.31  4176.52  1924.59  1499.27   58.742   25.009   47.510   16.222 11.23245 29.80961 
1 1 1   -4  -19   11 o   90.266   11.978  7077.67  1708.90  7569.64  4244.10  6982.47  1866.93   83.158   27.275   88.945   13.366 -5.787109 30.37350 
1 1 1   -4  -19   12 o   76.062   13.511  5154.96  1604.40  5338.72  4368.38  5126.30  1724.96   71.848   27.252   75.267   14.669 -3.418983 30.94957 
1 1 1   -4  -19   13 o   83.518   12.209  6073.75  1603.65  7016.01  3959.86  5888.90  1753.91   81.306   26.327   81.472   13.775 -0.1661758 29.71351 
1 1 1   -4  -19   14 o   86.536   13.988  6592.01  1894.74   0.0000   0.0000  6592.01  1894.74  ?   ?    86.536   13.988 0.000000 13.98850 
1 1 1   -4  -19   15 o  116.869   13.992 11895.72  2597.18   0.0000   0.0000 11895.72  2597.18  ?   ?   116.869   13.992 0.000000 13.99161 
1 1 1   -4  -18    1 o  102.517   29.672 11394.13  5211.46 11394.13  5211.46   0.0000   0.0000  102.517   29.672  ?   ?  0.000000 29.67181 
1 1 1   -4  -18    2 o   55.532   22.742  1794.82  3260.41  1794.82  3260.41   0.0000   0.0000   55.532   22.742  ?   ?  0.000000 22.74216 
1 1 1   -4  -18    3 o   52.627   21.989  1227.92  3132.04  1227.92  3132.04   0.0000   0.0000   52.627   21.989  ?   ?  0.000000 21.98855 
1 1 1   -4  -18    4 o   36.759   17.756 -4291.1138  3198.06 -4291.1138  3198.06   0.0000   0.0000   36.759   17.756  ?   ?  0.000000 17.75551 
1 1 1   -4  -18    5 o   20.910   10.053 -1420.8560  997.085 -1624.6560  1464.55 -1244.7810  1361.29   26.672   12.644   26.758   12.530 -0.8573914E-01 17.80100 
1 1 1   -4  -18    6 o   27.609   11.672   96.611  899.112 -83.9710  1263.06  282.124  1280.19   31.123   13.506   33.619   14.053 -2.495636 19.49122 
1 1 1   -4  -18    7 o   40.264   12.417  1376.55  890.817  1275.42  1175.87  1512.76  1364.73   40.599   14.337   43.827   15.449 -3.228321 21.07659 
1 1 1   -4  -18    8 o   68.703   12.183  4091.41  1306.77  3153.32  2959.09  4318.68  1456.49   61.301   22.597   70.235   13.283 -8.934315 26.21188 
1 1 1   -4  -18    9 o  106.323   7.8044  9373.91  1335.30  8187.43  1670.61 11472.83  2221.99   98.349   10.652  115.983   11.995 -17.63349 16.04253 
1 1 1   -4  -18   10 o   85.757   8.4937  6144.21  1164.86  5892.34  1527.03  6494.76  1801.49   82.867   11.697   86.410   13.291 -3.543175 17.70470 
1 1 1   -4  -18   11 o   68.459   9.2892  3957.94  1003.93  3709.16  1391.20  4228.26  1450.16   64.830   13.672   69.432   13.374 -4.601112 19.12568 
1 1 1   -4  -18   12 o   60.291   9.8919  3100.96  932.953  2927.18  1268.06  3306.03  1377.52   57.456   13.794   60.989   14.203 -3.532463 19.79836 
1 1 1   -4  -18   13 o   42.005   14.410  1435.50  1183.13  940.689  3140.83  1517.32  1277.21   51.099   21.720   43.240   14.964 7.859604 26.37555 
1 1 1   -4  -18   14 o   47.622   14.545  2009.01  1225.69  2836.44  3372.93  1883.12  1315.62   59.698   23.584   46.564   15.181 13.13452 28.04781 
1 1 1   -4  -18   15 o   67.582   15.427  4174.56  1652.35  3267.56  3403.96  4454.16  1889.96   61.515   23.870   69.146   16.989 -7.631496 29.29855 
1 1 1   -4  -18   16 o  116.025   12.006 11530.65  2224.66 10447.82  4479.78 11885.10  2563.03  100.133   26.994  116.827   13.805 -16.69426 30.31865 
1 1 1   -4  -18   17 o   84.115   8.0898  5899.36  1089.13  5244.81  1226.30  8343.86  2369.87   78.734   9.8251   96.935   15.617 -18.20170 18.45058 
1 1 1   -4  -17    1 o   25.788   12.220 -1535.9720  1365.06 -1863.4540  4217.15 -1497.6429  1442.74   49.909   22.907   26.932   12.702 22.97648 26.19269 
1 1 1   -4  -17    2 o  133.570   7.2839 14676.81  1570.66 13521.13  3419.59 14985.81  1768.22  123.857   17.527  134.723   8.1373 -10.86604 19.32345 
1 1 1   -4  -17    3 o   55.863   8.0810  2617.29  710.296  2737.93  1068.06  2521.64  951.102   56.179   12.090   54.064   11.223 2.115063 16.49631 
1 1 1   -4  -17    4 f   72.838   11.431  4523.04  1304.84  5036.53  1561.39  3334.08  2375.91   76.411   13.080   61.796   20.414 14.61492 24.24476 
1 1 1   -4  -17    5 o  199.804   10.163 33171.82  3279.86 34981.80  4407.33 30925.28  4910.16  203.325   13.452  189.357   16.156 13.96799 21.02316 
1 1 1   -4  -17    6 o   30.326   12.700  178.789  1048.32  325.075  1155.48 -501.9916  2492.67   32.690   13.481   41.752   18.516 -9.062901 22.90318 
1 1 1   -4  -17    7 o   24.512   11.070 -463.6276  935.651 -393.9201  1055.85 -718.5488  2019.15   26.720   11.937   36.572   16.411 -9.851931 20.29308 
1 1 1   -4  -17    8 o   96.214   10.060  7733.18  1545.40  8702.65  1869.73  5642.84  2745.49  101.661   11.555   78.544   21.115 23.11654 24.06934 
1 1 1   -4  -17    9 o  158.425   11.385 20966.98  2903.35 24292.56  3484.30 13412.77  5251.41  169.954   12.744  117.773   27.937 52.18056 30.70660 
1 1 1   -4  -17   10 o  163.727   9.3096 22182.61  2459.84 10160.93  2735.15 73042.55  5625.83  108.097   16.106  296.002   11.728 -187.9047 19.92351 
1 1 1   -4  -17   12 o   46.018   19.960  144.137  2755.84   0.0000   0.0000  144.137  2755.84  ?   ?    46.018   19.960 0.000000 19.96018 
1 1 1   -4  -17   13 o   56.609   12.966  2819.77  1163.90  3014.94  1273.89  1833.73  2863.38   58.374   13.702   53.999   21.601 4.374966 25.58015 
1 1 1   -4  -17   14 o   54.592   9.7498  2546.58  830.891  2456.33  1304.16  2608.25  1078.00   52.687   14.711   54.568   12.464 -1.881432 19.28131 
1 1 1   -4  -17   15 o   43.176   12.801  1611.00  959.803  1951.64  2977.69  1571.51  1013.92   55.091   22.032   42.857   13.252 12.23366 25.71029 
1 1 1   -4  -17   17 o   81.615   24.061  6805.28  3398.88   0.0000   0.0000  6805.28  3398.88  ?   ?    81.615   24.061 0.000000 24.06086 
1 1 1   -4  -17   18 f   73.290   7.3275  4467.28  858.616  4246.27  991.748  5128.70  1715.66   71.031   8.8045   76.054   14.449 -5.023071 16.91994 
1 1 1   -4  -17   19 o   94.608   7.5583  7422.88  1149.12  7045.17  1337.13  8489.90  2247.38   91.675   9.1217   98.401   14.531 -6.726364 17.15651 
1 1 1   -4  -16    1 o  103.466   9.8099  8987.96  1625.17  8987.96  1625.17   0.0000   0.0000  103.466   9.8099  ?   ?  0.000000 9.809902 
1 1 1   -4  -16    2 o   71.776   8.1683  4304.56  933.171  4669.15  1121.03  3481.85  1683.99   74.407   9.5150   62.088   16.467 12.31869 19.01864 
1 1 1   -4  -16    3 o  106.357   7.7612  9364.83  1328.45  8532.94  1654.25 10875.61  2229.29  100.685   10.283  112.899   12.388 -12.21403 16.10009 
1 1 1   -4  -16    4 o  127.613   6.4475 13376.37  1329.03 13754.42  2155.32 13144.44  1688.17  128.012   10.482  125.935   8.3190 2.076874 13.38174 
1 1 1   -4  -16    5 o  108.836   5.7174  9707.49  1004.85  9384.26  1387.54 10063.97  1457.17  106.396   8.1086  110.169   8.2212 -3.772583 11.54715 
1 1 1   -4  -16    6 f   78.151   6.3121  5032.31  792.578  4923.89  1146.06  5131.69  1097.28   76.522   9.4421   78.325   8.7971 -1.802284 12.90516 
1 1 1   -4  -16    7 o   90.324   7.3619  6745.78  1068.21  5609.89  2264.94  7070.71  1211.40   78.536   18.159   92.273   8.1863 -13.73708 19.91897 
1 1 1   -4  -16    8 o   70.687   21.843  4618.16  2755.12   0.0000   0.0000  4618.16  2755.12  ?   ?    70.687   21.843 0.000000 21.84349 
1 1 1   -4  -16    9 o  232.486   7.6420 44407.05  2879.13 43389.92  4039.63 45457.15  4104.56  228.172   10.925  233.593   10.843 -5.420731 15.39245 
1 1 1   -4  -16   10 o  144.672   6.1660 17099.09  1445.59 16975.02  2042.41 17223.64  2046.35  143.270   8.8401  144.335   8.7908 -1.065369 12.46698 
1 1 1   -4  -16   11 o   71.310   9.6587  4268.03  1087.43  3299.74  2622.46  4469.10  1195.01   62.542   21.453   72.799   10.427 -10.25694 23.85332 
1 1 1   -4  -16   12 o   44.449   14.079  1646.32  1137.15   0.0000   0.0000  1646.32  1137.15  ?   ?    44.449   14.079 0.000000 14.07872 
1 1 1   -4  -16   13 f  184.161   9.7284 28068.10  2893.02 20724.80  3523.82 43252.00  5067.10  156.347   14.058  226.391   13.879 -70.04437 19.75484 
1 1 1   -4  -16   14 o  158.562   10.033 20922.22  2564.61 22407.31  3176.77 18143.04  4345.78  163.154   12.101  142.680   19.290 20.47455 22.77150 
1 1 1   -4  -16   15 o  103.503   9.3189  8949.36  1546.30  9018.61  1779.90  8736.25  3122.33  103.389   10.782   97.076   20.491 6.312798 23.15470 
1 1 1   -4  -16   16 o   95.821   9.5958  7691.94  1470.01  8480.54  1700.15  5356.20  2925.97  100.299   10.622   75.319   22.355 24.98015 24.75015 
1 1 1   -4  -16   17 o   42.400   6.8829  1512.75  456.712  1526.89  492.084  1424.92  1226.76   42.486   7.4171   42.257   14.663 0.2295837 16.43209 
1 1 1   -4  -16   18 o   87.319   5.8395  6279.72  821.549  6056.12  922.557  7136.38  1805.77   85.522   6.7106   90.590   12.645 -5.068893 14.31558 
1 1 1   -4  -16   19 o   54.487   7.7566  2501.06  665.549  2201.79  735.740  3848.82  1561.34   50.645   9.3076   65.260   15.069 -14.61471 17.71137 
1 1 1   -4  -16   20 o  115.346   7.6896 11016.19  1429.10 11311.17  1768.78 10461.58  2425.34  116.253   9.4712  109.768   13.950 6.485092 16.86113 
1 1 1   -4  -15    1 o   33.094   10.907  877.216  678.367  1275.81  1710.22  802.793  738.987   44.399   17.001   32.620   11.377 11.77848 20.45665 
1 1 1   -4  -15    2 o  111.347   7.8753 10234.96  1411.86 10234.96  1411.86   0.0000   0.0000  111.347   7.8753  ?   ?  0.000000 7.875268 
1 1 1   -4  -15    3 o   84.786   8.0106  5956.98  1087.60  5234.23  1293.39  7701.74  2009.57   78.818   10.379   94.801   13.459 -15.98335 16.99574 
1 1 1   -4  -15    4 o  230.901   8.3283 43846.12  3116.29 44721.45  5304.02 43384.67  3851.08  229.513   14.332  228.747   10.389 0.7658844 17.70169 
1 1 1   -4  -15    5 o  147.714   5.8044 17807.05  1389.42 17746.59  1940.55 17870.66  1990.26  146.725   8.1942  147.181   8.3792 -0.4562988 11.71987 
1 1 1   -4  -15    6 o   99.307   6.1137  8084.43  979.090  9348.56  1595.41  7320.70  1240.07  106.028   9.3822   94.031   8.2206 11.99651 12.47411 
1 1 1   -4  -15    7 o  128.082   6.1349 13400.58  1273.35 14872.16  2132.92 12585.66  1587.23  133.721   9.9134  123.537   7.9709 10.18312 12.72054 
1 1 1   -4  -15    8 o  215.750   6.9961 38125.82  2446.03 39031.13  3469.91 37231.60  3448.59  217.148   9.8607  212.002   10.038 5.146088 14.07103 
1 1 1   -4  -15    9 o   99.172   5.6735  8053.28  908.005  8041.29  1313.85  8064.25  1256.30   98.514   8.3074   98.755   7.9167 -0.2410812 11.47554 
1 1 1   -4  -15   10 o  157.643   6.2155 20320.67  1587.84 20013.13  2262.74 20619.05  2228.73  155.420   9.0229  157.867   8.7460 -2.446854 12.56601 
1 1 1   -4  -15   11 o  199.346   6.9492 32575.43  2244.90 32752.36  3184.98 32400.76  3164.66  198.712   9.8907  197.647   9.8805 1.064774 13.98036 
1 1 1   -4  -15   12 o   83.506   6.2130  5731.13  834.746  5767.97  1193.00  5695.80  1168.41   83.141   8.9982   82.650   8.8618 0.4909515 12.62929 
1 1 1   -4  -15   13 o  178.065   6.5986 25917.61  1904.10 25299.49  2683.07 26544.77  2702.64  174.867   9.5039  179.193   9.3393 -4.326630 13.32470 
1 1 1   -4  -15   14 o  189.421   7.0084 29335.74  2151.31 29352.02  3039.75 29319.40  3045.09  188.353   9.9946  188.239   10.018 0.1144867 14.15140 
1 1 1   -4  -15   15 o  113.560   7.5886 10609.54  1388.46  7064.45  1956.46 14206.70  1970.78   90.851   13.716  131.009   9.3441 -40.15758 16.59635 
1 1 1   -4  -15   16 f   83.724   9.5516  5869.97  1272.75  5981.30  1480.60  5554.86  2490.97   84.046   11.146   77.912   19.713 6.133781 22.64624 
1 1 1   -4  -15   17 o   67.880   10.311  3918.92  1098.56  4295.54  1237.41  2517.70  2386.82   70.867   11.143   55.879   20.340 14.98732 23.19241 
1 1 1   -4  -15   18 o   80.387   7.1404  5346.46  920.498  4962.18  1347.81  5682.39  1260.17   76.262   11.243   82.222   9.6407 -5.959282 14.81060 
1 1 1   -4  -15   19 o  140.623   7.8651 16390.41  1785.14 16690.22  2332.22 15966.26  2774.02  140.797   10.293  136.373   12.698 4.423630 16.34600 
1 1 1   -4  -15   20 o   43.708   8.4862  1638.35  579.403  1556.60  639.602  2012.37  1368.02   42.350   9.5477   47.961   15.469 -5.610126 18.17792 
1 1 1   -4  -15   21 o  183.884   9.0670 28068.87  2701.88 27417.72  3579.61 28931.02  4118.98  179.529   12.380  183.262   13.975 -3.732910 18.66949 
1 1 1   -4  -14    1 o  139.529   11.580 16310.39  2594.76   0.0000   0.0000 16310.39  2594.76  ?   ?   139.529   11.580 0.000000 11.58029 
1 1 1   -4  -14    2 o  133.547   10.375 14844.29  2227.64   0.0000   0.0000 14844.29  2227.64  ?   ?   133.547   10.375 0.000000 10.37472 
1 1 1   -4  -14    3 o   76.988   15.077  5168.48  1813.73  5168.48  1813.73   0.0000   0.0000   76.988   15.077  ?   ?  0.000000 15.07708 
1 1 1   -4  -14    4 o  113.696   11.836 10862.33  2148.77 10862.33  2148.77   0.0000   0.0000  113.696   11.836  ?   ?  0.000000 11.83595 
1 1 1   -4  -14    5 o  116.160   7.5599 11097.60  1415.34 10459.78  2215.39 11537.45  1839.73  111.335   12.495  117.890   9.7164 -6.554741 15.82794 
1 1 1   -4  -14    6 o   96.768   7.0664  7699.17  1100.46  7655.62  1772.47  7726.48  1403.79   95.302   11.724   96.487   9.0849 -1.185600 14.83203 
1 1 1   -4  -14    7 o  125.991   11.099 13258.60  2242.94 13258.60  2242.94   0.0000   0.0000  125.991   11.099  ?   ?  0.000000 11.09891 
1 1 1   -4  -14    8 o  123.670   7.5181 12570.49  1499.55 13263.16  2339.71 12087.61  1953.51  125.843   11.604  120.577   10.090 5.265732 15.37726 
1 1 1   -4  -14    9 o  162.509   8.0255 21663.11  2113.51 25614.73  3286.19 18875.49  2760.08  175.178   11.642  150.359   11.413 24.81920 16.30317 
1 1 1   -4  -14   10 o  144.651   8.1742 17227.94  1908.27 17104.62  2989.43 17312.75  2479.06  142.380   13.103  144.203   10.685 -1.822861 16.90735 
1 1 1   -4  -14   11 o  219.047   10.116 39699.02  3590.78 40024.11  5258.47 39414.99  4915.17  216.785   15.062  215.745   14.137 1.040451 20.65688 
1 1 1   -4  -14   12 o  253.462   9.0934 52999.86  3735.06 52435.87  4612.01 54074.74  6366.98  250.867   11.345  251.191   15.720 -0.3235168 19.38644 
1 1 1   -4  -14   13 o  186.891   7.8225 28706.84  2369.15 28359.65  4272.61 28860.98  2846.89  182.094   14.602  186.566   9.4472 -4.471466 17.39151 
1 1 1   -4  -14   14 o   88.519   11.859  6654.24  1658.39  6746.25  2327.19  6559.31  2363.89   87.148   17.089   85.692   17.612 1.456558 24.53996 
1 1 1   -4  -14   15 o   71.207   6.0492  4166.62  691.422  4358.65  745.673  2989.17  1846.48   72.784   6.3866   58.578   17.844 14.20624 18.95235 
1 1 1   -4  -14   16 o  164.825   7.2698 22221.98  1941.79 20973.52  3142.84 22992.81  2469.52  158.289   12.350  166.958   9.1625 -8.668671 15.37765 
1 1 1   -4  -14   18 o  162.948   16.832 23276.06  4380.55   0.0000   0.0000 23276.06  4380.55  ?   ?   162.948   16.832 0.000000 16.83166 
1 1 1   -4  -14   19 o   76.595   10.209  4960.23  1235.59  4659.21  1352.85  6474.40  3034.14   73.719   11.716   82.744   22.177 -9.025566 25.08178 
1 1 1   -4  -14   20 o  158.601   8.1867 20854.14  2096.95 20294.04  2768.53 21607.87  3211.64  154.996   11.096  159.058   12.562 -4.062347 16.76076 
1 1 1   -4  -14   21 o   79.825   7.1135  5296.29  910.557  4771.03  1055.36  6826.05  1801.07   75.217   8.8260   88.390   12.959 -13.17296 15.67896 
1 1 1   -4  -13    1 o   95.138   7.3566  7440.78  1125.38  7663.08  1896.86  7320.03  1397.99   95.279   12.594   93.955   9.3042 1.324547 15.65794 
1 1 1   -4  -13    2 o  177.611   12.019 26242.81  3438.91   0.0000   0.0000 26242.81  3438.91  ?   ?   177.611   12.019 0.000000 12.01875 
1 1 1   -4  -13    3 o  165.172   8.3193 22391.14  2219.65   0.0000   0.0000 22391.14  2219.65  ?   ?   165.172   8.3193 0.000000 8.319319 
1 1 1   -4  -13    4 o  199.167   7.5988 32418.98  2452.54 31465.74  3019.44 34267.35  4204.54  195.740   9.5190  202.775   12.862 -7.035538 16.00114 
1 1 1   -4  -13    5 o  114.596   7.0313 10759.18  1299.45 10759.18  1299.45   0.0000   0.0000  114.596   7.0313  ?   ?  0.000000 7.031322 
1 1 1   -4  -13    6 o   61.891   6.9912  3165.86  688.896  3000.93  750.334  4051.03  1738.30   60.069   7.8997   68.082   16.022 -8.013020 17.86395 
1 1 1   -4  -13    7 o  216.492   6.9475 38267.10  2437.39 39069.26  3440.23 37458.61  3453.78  217.950   9.7404  213.328   9.9906 4.622192 13.95301 
1 1 1   -4  -13    8 o   43.233   6.9704  1564.38  471.745  1629.09  722.227  1516.22  623.010   43.598   10.373   42.148   9.3647 1.450916 13.97478 
1 1 1   -4  -13    9 o   25.744   7.7723  546.601  351.466  562.869  529.375  533.778  470.002   27.625   9.6295   26.568   9.0826 1.056480 13.23709 
1 1 1   -4  -13   10 o  221.524   8.2021 40242.20  2944.44 40701.78  3641.54 39374.36  5004.12  222.095   10.118  216.045   14.375 6.049561 17.57889 
1 1 1   -4  -13   11 o  191.957   9.0528 30303.00  2816.06 31551.84  4174.21 29259.85  3815.01  193.776   13.375  186.918   12.670 6.858261 18.42287 
1 1 1   -4  -13   12 o  151.802   8.1445 18955.35  1996.23 19376.15  3073.28 18648.23  2625.49  151.928   12.596  149.684   10.899 2.243729 16.65679 
1 1 1   -4  -13   13 o  126.763   8.1114 13242.32  1657.52 10860.67  2587.40 14900.01  2158.61  112.627   14.514  133.921   10.019 -21.29393 17.63640 
1 1 1   -4  -13   14 o  197.074   13.365 32823.22  4243.15   0.0000   0.0000 32823.22  4243.15  ?   ?   197.074   13.365 0.000000 13.36531 
1 1 1   -4  -13   15 o  142.225   7.2432 16629.57  1663.88 15648.69  2236.05 17846.54  2490.65  137.008   10.143  146.181   10.586 -9.173798 14.66082 
1 1 1   -4  -13   16 o  198.889   7.0206 32379.05  2262.77 35878.58  3103.89 28409.61  3305.72  208.614   9.1814  184.597   11.102 24.01642 14.40682 
1 1 1   -4  -13   17 o  210.554   7.0638 36243.01  2410.22 37865.65  3290.73 34365.18  3540.05  214.458   9.4688  203.567   10.769 10.89107 14.34011 
1 1 1   -4  -13   18 o   76.337   11.105  4928.25  1333.47  5191.22  1478.42  3780.96  3088.05   78.104   12.070   66.776   23.259 11.32813 26.20384 
1 1 1   -4  -13   19 o  126.993   8.6961 13375.27  1778.84 13517.19  2200.94 13107.96  3020.69  126.884   10.807  122.714   15.538 4.169701 18.92671 
1 1 1   -4  -13   20 o  142.159   6.9664 16580.90  1604.87 15159.89  2512.43 17560.36  2085.89  133.976   11.689  145.477   8.8906 -11.50075 14.68598 
1 1 1   -4  -13   21 f   70.597   6.8975  4135.38  779.023  4608.26  947.958  3151.74  1367.21   74.273   8.0023   59.377   14.365 14.89571 16.44351 
1 1 1   -4  -13   22 o  129.941   8.1081 14052.71  1698.82 15131.17  2174.35 12362.87  2721.77  133.898   10.095  118.488   14.476 15.41016 17.64834 
1 1 1   -4  -13   23 f   53.726   18.731  2442.14  2002.98   0.0000   0.0000  2442.14  2002.98  ?   ?    53.726   18.731 0.000000 18.73075 
1 1 1   -4  -12    1 o  137.621   5.4861 15399.97  1223.51 15228.99  1727.32 15572.14  1733.29  136.383   7.8486  137.928   7.7865 -1.544235 11.05577 
1 1 1   -4  -12    2 o  230.264   9.9833 43443.32  3725.26 41520.70  5180.59 45501.93  5360.67  223.352   14.390  233.931   14.208 -10.57913 20.22210 
1 1 1   -4  -12    3 o  223.932   14.101 41673.62  5090.93 41673.62  5090.93   0.0000   0.0000  223.932   14.101  ?   ?  0.000000 14.10096 
1 1 1   -4  -12    5 o  138.581   12.109 15928.85  2691.95   0.0000   0.0000 15928.85  2691.95  ?   ?   138.581   12.109 0.000000 12.10851 
1 1 1   -4  -12    6 o  217.025   13.835 39147.58  4840.30 39147.58  4840.30   0.0000   0.0000  217.025   13.835  ?   ?  0.000000 13.83487 
1 1 1   -4  -12    7 f  150.166   10.941 18628.02  2644.22 18628.02  2644.22   0.0000   0.0000  150.166   10.941  ?   ?  0.000000 10.94126 
1 1 1   -4  -12    8 o   75.701   7.1696  4714.66  869.050  4586.29  1092.75  4935.57  1433.53   74.270   9.2819   76.491   11.956 -2.220390 15.13622 
1 1 1   -4  -12    9 o  110.472   7.2473 10001.90  1290.24 11551.53  1735.21  8085.66  1929.58  118.386   9.1148   98.131   12.411 20.25471 15.39873 
1 1 1   -4  -12   10 o  157.851   6.3335 20310.89  1620.13 21075.31  2732.82 19896.63  2011.78  159.594   10.627  155.757   7.9973 3.836578 13.30037 
1 1 1   -4  -12   11 o   47.186   6.0810  1844.42  454.170  1982.00  680.878  1734.13  609.602   48.387   9.0149   45.259   8.6265 3.128124 12.47738 
1 1 1   -4  -12   12 o   43.810   6.2024  1595.99  428.036  1691.06  670.863  1530.71  555.887   44.502   9.5856   42.488   8.3713 2.014088 12.72645 
1 1 1   -4  -12   13 o   94.740   5.1482  7328.48  787.428  6528.32  1201.46  7930.97  1042.55   88.807   8.4503   98.338   6.5801 -9.530815 10.71007 
1 1 1   -4  -12   14 o  194.585   8.3602 31080.31  2636.21 27385.60  3649.01 35113.95  3812.70  180.812   12.531  205.349   11.504 -24.53770 17.01043 
1 1 1   -4  -12   15 o  190.065   12.808 30386.29  3922.06   0.0000   0.0000 30386.29  3922.06  ?   ?   190.065   12.808 0.000000 12.80840 
1 1 1   -4  -12   16 o  280.574   12.475 66052.48  5672.17   0.0000   0.0000 66052.48  5672.17  ?   ?   280.574   12.475 0.000000 12.47513 
1 1 1   -4  -12   17 o  139.566   5.7198 15893.48  1293.65 17920.46  1742.05 13401.39  1931.60  147.883   7.2692  127.067   9.4481 20.81618 11.92089 
1 1 1   -4  -12   18 o  153.086   5.8292 19105.23  1446.12 19575.22  1925.90 18497.69  2189.65  154.611   7.6867  149.725   9.0673 4.885254 11.88698 
1 1 1   -4  -12   19 o   30.711   12.513  332.356  980.710  399.291  1065.74 -37.5902  2505.51   32.269   13.083   43.905   19.038 -11.63545 23.09966 
1 1 1   -4  -12   20 o  145.398   9.1846 17565.51  2152.95 17400.38  2622.20 17907.10  3771.41  143.780   11.346  142.940   16.590 0.8400879 20.09893 
1 1 1   -4  -12   21 o   56.532   6.6025  2653.30  593.465  2934.82  657.869  1423.00  1375.29   59.417   6.9645   43.195   15.478 16.22153 16.97289 
1 1 1   -4  -12   22 o  149.059   7.6471 18403.07  1840.98 21196.66  2744.94 16119.13  2481.96  158.355   10.760  137.755   11.215 20.60033 15.54266 
1 1 1   -4  -12   23 o   64.982   7.6169  3533.14  786.886  3296.50  884.650  4429.77  1722.02   62.344   9.0184   69.935   15.592 -7.591080 18.01245 
1 1 1   -4  -12   24 o  135.803   8.0691 15291.54  1767.80 13638.86  2551.26 16817.85  2451.79  126.147   12.651  141.201   10.797 -15.05418 16.63162 
1 1 1   -4  -11    1 o  242.125   10.417 47926.30  4087.46 47301.33  5719.43 48578.72  5843.66  239.019   14.839  242.193   14.962 -3.174332 21.07315 
1 1 1   -4  -11    2 o  413.604   16.790 141717.00 11253.32 144253.59 15882.90 139160.09 15946.48  412.098   23.886  404.288   24.455 7.809814 34.18445 
1 1 1   -4  -11    3 o  129.647   6.2202 13660.37  1306.85 13467.43  1543.63 14148.60  2455.48  128.431   7.4488  130.940   11.695 -2.509247 13.86574 
1 1 1   -4  -11    4 o  202.702   6.5709 33404.84  2158.45 32446.02  3039.70 34379.98  3065.46  199.419   9.4061  205.305   9.2138 -5.885818 13.16695 
1 1 1   -4  -11    5 o   39.659   9.0978  1333.87  572.280   0.0000   0.0000  1333.87  572.280  ?   ?    39.659   9.0978 0.000000 9.097844 
1 1 1   -4  -11    6 o  109.186   12.088  9892.69  2102.88   0.0000   0.0000  9892.69  2102.88  ?   ?   109.186   12.088 0.000000 12.08755 
1 1 1   -4  -11    7 o  295.678   10.008 71472.15  4795.17 71085.73  5884.49 72235.89  8272.86  294.198   12.343  294.136   17.434 0.6198120E-01 21.36078 
1 1 1   -4  -11    8 o  170.844   11.565 24062.24  3182.88 24062.24  3182.88   0.0000   0.0000  170.844   11.565  ?   ?  0.000000 11.56456 
1 1 1   -4  -11    9 o  135.733   7.6324 15066.93  1671.99 16722.27  2274.31 13120.03  2466.48  142.585   9.9043  125.678   12.267 16.90614 15.76614 
1 1 1   -4  -11   10 o  292.884   12.487 70780.68  5926.72 74346.80  8328.25 67121.60  8436.08  297.230   17.366  281.609   18.590 15.62149 25.43971 
1 1 1   -4  -11   11 o  134.466   7.1843 14791.28  1559.83 13224.32  2081.30 16799.23  2356.04  126.484   10.242  142.649   10.260 -16.16487 14.49749 
1 1 1   -4  -11   13 o  114.302   4.9768 10629.39  921.845 12220.43  1245.17  8699.68  1371.31  122.248   6.3069  102.710   8.3101 19.53831 10.43234 
1 1 1   -4  -11   14 f  242.874   7.7837 48306.86  3063.53 55524.16  4297.44 40849.18  4368.42  259.393   10.223  221.320   12.227 38.07367 15.93827 
1 1 1   -4  -11   15 o  155.996   7.8529 19988.76  1978.82 21859.43  2752.30 17987.10  2847.04  162.294   10.522  146.586   12.093 15.70815 16.02965 
1 1 1   -4  -11   16 o   88.321   9.5343  6507.27  1342.96   0.0000   0.0000  6507.27  1342.96  ?   ?    88.321   9.5343 0.000000 9.534272 
1 1 1   -4  -11   17 o   93.581   6.2827  7190.87  947.247 10990.27  1451.52  4372.56  1250.14  115.413   7.8068   71.688   11.121 43.72535 13.58796 
1 1 1   -4  -11   18 o  108.918   4.9654  9662.89  876.417  9096.12  1116.68 10571.99  1414.27  105.269   6.5790  113.247   7.7530 -7.978432 10.16818 
1 1 1   -4  -11   19 o  145.469   5.9858 17256.80  1411.07 19303.03  1870.12 14551.82  2150.17  153.569   7.5147  132.440   10.094 21.12921 12.58440 
1 1 1   -4  -11   20 o   36.794   12.761  1034.60  929.140  1439.70  984.753 -2251.1721  2804.54   41.564   13.095   38.778   18.102 2.786457 22.34184 
1 1 1   -4  -11   21 o   83.883   9.5196  5909.17  1271.13  6168.98  1442.23  5004.94  2690.55   85.361   10.658   73.102   21.367 12.25887 23.87735 
1 1 1   -4  -11   22 o   81.412   5.6848  5444.02  745.294  5432.87  875.120  5473.48  1422.01   81.112   6.7182   80.099   11.267 1.013634 13.11761 
1 1 1   -4  -11   23 o   92.149   7.0116  7043.33  1039.19  6663.86  1258.05  7858.42  1843.79   89.014   8.8382   95.241   12.229 -6.227341 15.08828 
1 1 1   -4  -11   24 o   33.805   12.416  806.304  892.248  679.869  1166.33  984.703  1385.43   35.209   13.881   39.479   15.254 -4.270206 20.62457 
1 1 1   -4  -10    1 o  257.211   7.3014 53790.53  3043.37 52818.29  4303.32 54763.36  4304.63  254.419   10.438  259.093   10.252 -4.674225 14.63057 
1 1 1   -4  -10    2 o  225.609   6.4068 41349.24  2342.36 39538.13  3305.99 43174.90  3319.24  220.301   9.2604  230.258   8.8954 -9.957108 12.84071 
1 1 1   -4  -10    3 o  479.201   13.181 188094.30 10235.71 176329.59 14466.70 199887.59 14484.29  461.102   19.361  491.607   18.181 -30.50497 26.55912 
1 1 1   -4  -10    4 o  154.382   6.0270 19355.72  1507.83 17113.53  2606.86 20482.99  1848.40  144.333   11.234  158.738   7.1855 -14.40480 13.33540 
1 1 1   -4  -10    5 o  160.387   6.0177 20891.33  1564.07 21158.21  2178.24 20607.27  2247.22  161.020   8.3767  158.850   8.7637 2.169662 12.12314 
1 1 1   -4  -10    6 o  285.715   12.121 66778.34  5612.01 72890.91  7906.80 60572.82  7966.70  296.872   16.500  269.895   18.323 26.97705 24.65784 
1 1 1   -4  -10    7 o  469.835   18.888 183202.41 14381.03   0.0000   0.0000 183202.41 14381.03  ?   ?   469.835   18.888 0.000000 18.88810 
1 1 1   -4  -10    8 o  117.939   7.5024 11361.92  1426.44   0.0000   0.0000 11361.92  1426.44  ?   ?   117.939   7.5024 0.000000 7.502439 
1 1 1   -4  -10    9 o  298.533   12.358 73104.42  5978.58 73104.42  5978.58   0.0000   0.0000  298.533   12.358  ?   ?  0.000000 12.35805 
1 1 1   -4  -10   10 o  159.968   10.967 21059.04  2825.81 21059.04  2825.81   0.0000   0.0000  159.968   10.967  ?   ?  0.000000 10.96693 
1 1 1   -4  -10   11 o  170.198   8.5041 23650.13  2345.52 25402.14  3215.29 21657.27  3429.17  175.517   11.365  161.499   13.219 14.01857 17.43282 
1 1 1   -4  -10   12 o   84.013   7.0522  5793.14  951.237  5668.46  1173.69  6031.81  1623.86   82.785   8.8879   84.706   12.180 -1.921524 15.07813 
1 1 1   -4  -10   13 o   55.398   7.5491  2551.61  660.062  2726.96  791.581  2151.45  1195.79   57.051   8.8486   50.128   14.119 6.923542 16.66241 
1 1 1   -4  -10   14 o  227.389   7.3039 42253.85  2691.41 46942.81  3779.43 37429.51  3833.60  238.877   9.7633  212.535   11.170 26.34230 14.83532 
1 1 1   -4  -10   15 o  161.504   5.2992 21238.88  1386.92 20292.77  1909.71 22294.84  2017.54  157.482   7.4831  165.055   7.5429 -7.572922 10.62502 
1 1 1   -4  -10   16 o  182.735   8.2030 27389.91  2429.13 25173.74  3387.90 29734.61  3484.77  173.553   12.122  188.996   11.432 -15.44255 16.66224 
1 1 1   -4  -10   17 o   92.827   6.6367  7079.94  991.766  8700.03  1326.85  5028.88  1492.93  102.639   8.0416   76.685   12.440 25.95430 14.81277 
1 1 1   -4  -10   18 o  223.553   7.1419 40970.85  2587.32 42375.62  3579.07 39433.16  3744.57  226.211   9.7634  217.792   10.610 8.419098 14.41837 
1 1 1   -4  -10   19 o   62.119   6.7214  3191.27  665.820  3858.85  861.596  2201.57  1049.06   68.128   7.9539   50.337   12.824 17.79041 15.09059 
1 1 1   -4  -10   20 o  171.504   10.232 24366.82  2830.84 30273.63  3670.73 15698.20  4446.83  190.494   11.951  132.501   21.442 57.99265 24.54807 
1 1 1   -4  -10   21 o   44.009   18.258  677.083  2137.60   0.0000   0.0000  677.083  2137.60  ?   ?    44.009   18.258 0.000000 18.25756 
1 1 1   -4  -10   22 o   86.423   6.7775  6162.97  941.585  7761.36  1272.55  4229.15  1399.72   96.669   8.2006   69.733   12.860 26.93634 15.25244 
1 1 1   -4  -10   23 o   48.867   8.0352  2022.74  614.186  1949.95  682.862  2330.99  1405.25   47.679   9.1710   51.282   15.554 -3.602882 18.05676 
1 1 1   -4  -10   24 o  154.849   12.972 20749.34  3225.20   0.0000   0.0000 20749.34  3225.20  ?   ?   154.849   12.972 0.000000 12.97213 
1 1 1   -4  -10   25 o   40.063   7.5407  1364.99  471.595  1178.43  699.569  1520.39  638.481   37.083   10.911   41.914   9.6057 -4.831310 14.53697 
1 1 1   -4   -9    1 o  340.136   9.6218 94230.73  5303.54 95825.29  7503.40 92638.77  7497.29  342.133   13.533  336.340   13.755 5.793518 19.29666 
1 1 1   -4   -9    2 o  254.787   10.832 52942.27  4472.52 51793.59  6358.77 54066.95  6291.95  250.636   15.736  256.238   15.221 -5.602020 21.89253 
1 1 1   -4   -9    3 o  123.612   7.0061 12453.77  1397.66 11021.91  2025.22 13755.90  1931.30  115.746   10.926  129.666   9.2519 -13.91904 14.31725 
1 1 1   -4   -9    4 o  189.209   8.5175 29123.51  2611.61 30192.05  3735.58 28101.94  3652.55  191.894   12.074  185.073   12.248 6.820419 17.19879 
1 1 1   -4   -9    5 o  149.874   11.111 18423.81  2679.46 18423.81  2679.46   0.0000   0.0000  149.874   11.111  ?   ?  0.000000 11.11138 
1 1 1   -4   -9    6 o  416.751   16.811 142973.50 11353.71 139528.41 16084.70 146394.70 16028.60  407.479   24.472  417.834   23.770 -10.35425 34.11604 
1 1 1   -4   -9    7 o  522.270   14.290 223634.00 12094.60 215505.70 17098.00 231774.30 17110.69  509.415   20.712  528.746   19.969 -19.33096 28.77071 
1 1 1   -4   -9    8 o   76.807   6.9278  4832.67  853.011   0.0000   0.0000  4832.67  853.011  ?   ?    76.807   6.9278 0.000000 6.927842 
1 1 1   -4   -9    9 o   95.249   6.6047  7406.95  1013.16   0.0000   0.0000  7406.95  1013.16  ?   ?    95.249   6.6047 0.000000 6.604707 
1 1 1   -4   -9   10 o  495.157   20.090 204434.59 16120.49 204434.59 16120.49   0.0000   0.0000  495.157   20.090  ?   ?  0.000000 20.08996 
1 1 1   -4   -9   11 o  229.020   10.109 42862.80  3751.62 42862.80  3751.62   0.0000   0.0000  229.020   10.109  ?   ?  0.000000 10.10857 
1 1 1   -4   -9   12 f  219.112   9.6619 39261.71  3430.73 38938.80  4796.08 39600.07  4909.49  216.790   13.723  218.556   13.934 -1.765915 19.55697 
1 1 1   -4   -9   13 o  299.786   12.764 74207.02  6200.94 79523.77  8726.66 68784.68  8812.90  307.319   17.596  284.718   19.213 22.60168 26.05293 
1 1 1   -4   -9   14 o  241.113   10.713 47854.09  4185.97 52727.38  5877.53 42837.87  5963.10  251.079   14.507  225.214   16.453 25.86470 21.93511 
1 1 1   -4   -9   15 o  193.323   6.5252 30490.89  2044.24 37836.54  2875.99 22989.87  2906.24  214.914   8.2578  166.543   10.827 48.37109 13.61688 
1 1 1   -4   -9   16 o  131.675   6.7599 14198.59  1437.58 13065.74  1986.59 15443.98  2082.93  125.546   9.8434  136.667   9.4631 -11.12168 13.65440 
1 1 1   -4   -9   17 o   81.522   5.8109  5445.83  762.651  5391.16  1032.82  5511.37  1130.95   80.706   8.0025   81.456   8.7024 -0.7501526 11.82246 
1 1 1   -4   -9   18 o   46.164   5.7821  1765.76  423.074  1713.64  487.073  1925.89  853.826   45.267   6.8544   47.195   11.311 -1.928326 13.22614 
1 1 1   -4   -9   19 o  121.921   6.2178 12182.64  1224.40 12199.86  1829.57 12168.67  1647.78  121.134   9.3937  121.276   8.4369 -0.1415329 12.62625 
1 1 1   -4   -9   20 o  216.795   7.8014 38524.99  2740.79 38629.13  4697.15 38471.23  3374.90  214.207   13.602  215.990   9.6421 -1.782471 16.67284 
1 1 1   -4   -9   21 o  132.541   7.5276 14437.17  1610.16 15213.11  2501.74 13888.44  2103.82  134.807   11.564  129.254   10.125 5.553009 15.36992 
1 1 1   -4   -9   22 o   87.817   6.8000  6362.94  960.152  6537.33  1214.27  6071.98  1568.43   88.561   8.5680   84.272   11.809 4.288780 14.58993 
1 1 1   -4   -9   23 o  147.740   8.0496 18057.36  1919.94 18830.12  2560.21 17064.31  2902.26  149.754   10.619  141.408   12.804 8.346680 16.63412 
1 1 1   -4   -9   24 o  114.810   7.3694 10943.89  1363.85 10809.34  1734.08 11162.09  2208.32  113.188   9.5430  113.655   12.180 -0.4673996 15.47296 
1 1 1   -4   -9   25 o   69.215   5.3988  3941.30  600.762  4233.50  885.240  3691.83  817.956   71.187   7.8014   66.439   7.7424 4.748894 10.99123 
1 1 1   -4   -8    1 o  491.714   19.205 199678.50 15303.21 214092.41 21665.46 185326.91 21618.62  504.170   26.612  467.560   28.671 36.61008 39.11771 
1 1 1   -4   -8    2 o  194.250   8.7535 30695.35  2755.48 29825.71  3925.22 31540.29  3869.07  190.635   12.780  196.165   12.232 -5.529434 17.69029 
1 1 1   -4   -8    3 o  268.401   11.231 58748.98  4884.75 58081.70  6928.83 59408.32  6887.52  265.481   16.183  268.585   15.895 -3.103912 22.68327 
1 1 1   -4   -8    4 o  209.209   9.0014 35610.90  3051.75 38228.41  4344.91 33062.30  4287.33  216.002   12.466  200.675   13.258 15.32750 18.19831 
1 1 1   -4   -8    5 o  143.277   10.544 16816.94  2431.01 16816.94  2431.01   0.0000   0.0000  143.277   10.544  ?   ?  0.000000 10.54429 
1 1 1   -4   -8    6 f  379.919   15.332 118374.10  9439.15 115930.80 13365.95 120805.00 13332.07  372.914   22.218  380.948   21.686 -8.034454 31.04715 
1 1 1   -4   -8    7 o  132.329   7.2060 14269.29  1539.44 10971.87  2208.90 17383.40  2146.62  115.320   11.996  145.869   9.1270 -30.54923 15.07298 
1 1 1   -4   -8    8 o   81.863   6.3042  5473.93  829.895  5204.26  1262.51  5679.11  1101.24   79.302   10.050   83.156   8.2823 -3.853821 13.02269 
1 1 1   -4   -8    9 o  153.492   10.656 19304.45  2634.20   0.0000   0.0000 19304.45  2634.20  ?   ?   153.492   10.656 0.000000 10.65630 
1 1 1   -4   -8   10 o  411.803   16.780 139801.91 11197.72   0.0000   0.0000 139801.91 11197.72  ?   ?   411.803   16.780 0.000000 16.77970 
1 1 1   -4   -8   11 o  121.722   5.0718 12026.24  1000.43 11593.12  1220.08 12915.03  1747.76  119.284   6.3345  125.637   8.6369 -6.352676 10.71077 
1 1 1   -4   -8   12 o  152.222   7.5091 18861.20  1852.34 18861.20  1852.34   0.0000   0.0000  152.222   7.5091  ?   ?  0.000000 7.509051 
1 1 1   -4   -8   13 o   88.588   6.3080  6415.78  899.666  5981.65  1198.41  6976.38  1361.84   85.149   8.8125   91.947   9.2660 -6.797470 12.78747 
1 1 1   -4   -8   14 o  160.663   8.0324 21075.42  2091.29 22862.30  2905.25 19153.87  3012.75  166.482   10.827  151.906   12.345 14.57642 16.42081 
1 1 1   -4   -8   15 o  128.102   5.9006 13362.92  1224.93 15366.28  2072.57 12287.49  1518.53  136.532   9.4251  122.391   7.6954 14.14095 12.16770 
1 1 1   -4   -8   16 o  102.882   5.6845  8648.81  944.063  9401.70  1087.27  6342.15  1903.11  107.183   6.2873   86.025   14.143 21.15755 15.47776 
1 1 1   -4   -8   18 o  136.944   7.1380 15389.50  1578.59 15818.84  2190.84 14925.90  2276.56  138.068   9.8566  133.854   10.582 4.214249 14.46102 
1 1 1   -4   -8   19 o  126.238   10.408 13317.73  2110.16   0.0000   0.0000 13317.73  2110.16  ?   ?   126.238   10.408 0.000000 10.40778 
1 1 1   -4   -8   20 o  149.003   5.4182 18105.34  1308.30 18047.01  1855.05 18163.06  1845.43  148.072   7.7578  148.568   7.6914 -0.4960327 10.92434 
1 1 1   -4   -8   21 o   94.461   7.5601  7352.36  1147.58  2937.70  1799.74 10377.01  1489.70   58.135   17.596  112.164   8.2538 -54.02917 19.43571 
1 1 1   -4   -8   22 o  113.762   5.6747 10567.57  1046.16 11208.48  1978.50 10318.83  1232.56  115.584   10.684  112.023   6.8221 3.561165 12.67610 
1 1 1   -4   -8   23 o  142.892   10.507 17135.08  2415.89 17135.08  2415.89   0.0000   0.0000  142.892   10.507  ?   ?  0.000000 10.50679 
1 1 1   -4   -8   24 o  154.231   8.1444 19768.34  2028.35 19643.79  2706.63 19927.89  3063.44  152.161   11.052  152.305   12.523 -0.1437073 16.70241 
1 1 1   -4   -8   25 o   74.122   5.0364  4512.47  601.359  5003.75  891.128  4101.66  814.877   77.556   7.1716   70.127   7.2764 7.428505 10.21657 
1 1 1   -4   -7    1 o  206.344   8.9395 34662.18  2989.25 32342.17  4219.35 37000.07  4235.56  198.344   13.203  212.384   12.360 -14.04056 18.08522 
1 1 1   -4   -7    2 o  240.050   7.0726 46829.49  2751.31 48699.06  3895.87 44969.34  3886.05  244.458   9.8343  234.858   10.211 9.599899 14.17633 
1 1 1   -4   -7    3 o  361.315   10.131 106409.10  5931.63 107167.30  8391.19 105651.90  8386.01  361.532   14.323  358.939   14.417 2.593231 20.32214 
1 1 1   -4   -7    4 o  292.503   8.5323 69604.20  4044.39 70501.63  5721.79 68708.11  5717.46  293.802   12.018  290.012   12.166 3.789673 17.10044 
1 1 1   -4   -7    5 o  145.782   4.9136 17242.08  1160.81 17762.07  1647.80 16729.82  1635.52  147.873   6.8764  143.504   7.0329 4.369415 9.835985 
1 1 1   -4   -7    6 o   95.848   4.0663  7450.00  631.596  7271.87  897.138  7625.06  889.338   94.469   5.8895   96.761   5.6968 -2.292000 8.193890 
1 1 1   -4   -7    7 o  226.727   7.8565 41780.38  2886.61 42159.82  3541.14 41028.89  4983.51  227.581   9.6018  223.542   13.825 4.038971 16.83206 
1 1 1   -4   -7    8 o  319.347   13.169 83365.06  6815.06 76341.66  9650.75 90351.34  9625.21  303.341   19.740  330.727   18.027 -27.38599 26.73278 
1 1 1   -4   -7    9 o  118.903   6.5152 11515.58  1250.61 12989.58  1753.23  9988.66  1784.43  126.073   8.6335  110.277   10.097 15.79588 13.28507 
1 1 1   -4   -7   10 o  241.984   14.716 48191.93  5743.50   0.0000   0.0000 48191.93  5743.50  ?   ?   241.984   14.716 0.000000 14.71641 
1 1 1   -4   -7   11 o  615.916   24.718 318871.19 24671.21   0.0000   0.0000 318871.19 24671.21  ?   ?   615.916   24.718 0.000000 24.71800 
1 1 1   -4   -7   12 o  169.211   6.2514 23262.41  1714.20 21268.11  2891.92 24342.69  2128.43  160.947   11.157  172.985   7.5927 -12.03781 13.49519 
1 1 1   -4   -7   13 o  119.922   6.4299 11726.31  1245.02 11726.31  1245.02   0.0000   0.0000  119.922   6.4299  ?   ?  0.000000 6.429894 
1 1 1   -4   -7   15 o  185.072   8.6041 28013.65  2580.49 25630.08  3681.02 30316.97  3618.52  175.518   13.035  191.430   11.721 -15.91196 17.52949 
1 1 1   -4   -7   16 o   92.202   9.0264  7038.90  1331.38  7038.90  1331.38   0.0000   0.0000   92.202   9.0264  ?   ?  0.000000 9.026381 
1 1 1   -4   -7   17 o  124.025   6.7933 12602.77  1360.15 13482.68  1886.87 11650.95  1962.45  127.726   9.1772  118.368   10.334 9.358421 13.82110 
1 1 1   -4   -7   18 o   56.153   5.7085  2596.66  512.229  2155.94  669.400  3219.31  795.653   50.584   8.4652   62.146   8.0925 -11.56146 11.71102 
1 1 1   -4   -7   19 o  224.153   6.7566 41118.09  2454.30 42578.35  3479.99 39672.98  3461.88  227.023   9.4592  219.007   9.7543 8.015640 13.58761 
1 1 1   -4   -7   20 o   81.662   6.3308  5486.81  831.250   0.0000   0.0000  5486.81  831.250  ?   ?    81.662   6.3308 0.000000 6.330829 
1 1 1   -4   -7   21 o  196.054   9.1752 31655.44  2915.04 29873.18  4205.57 33303.51  4044.15  188.046   13.899  199.321   12.585 -11.27560 18.75028 
1 1 1   -4   -7   22 o   17.284   7.1282   72.690  323.118 -393.9133  1187.54  109.996  335.787   28.535   12.710   18.089   7.3401 10.44673 14.67750 
1 1 1   -4   -7   23 o   24.060   9.0003  367.241  472.824  348.639  523.962  448.826  1097.30   24.548   9.4078   32.746   13.275 -8.197536 16.27101 
1 1 1   -4   -7   24 f   47.046   8.5167  1887.41  625.400  1774.27  719.297  2237.90  1265.98   45.232   10.072   50.235   14.649 -5.003189 17.77716 
1 1 1   -4   -7   25 o   99.378   5.5981  8127.41  897.871  8237.91  1171.81  7970.28  1397.32   99.517   7.3175   97.251   8.9673 2.265175 11.57403 
1 1 1   -4   -7   26 o  127.824   6.2661 13414.78  1297.98 13546.68  1682.47 13220.88  2039.99  127.621   8.1782  125.210   10.141 2.411484 13.02780 
1 1 1   -4   -6    1 o  284.121   16.950 67196.83  7768.61   0.0000   0.0000 67196.83  7768.61  ?   ?   284.121   16.950 0.000000 16.94983 
1 1 1   -4   -6    2 o  340.717   13.891 95580.99  7669.55 98266.36 10840.22 92889.52 10852.55  342.267   19.626  332.381   20.245 9.885590 28.19643 
1 1 1   -4   -6    3 o  167.284   7.7913 22785.41  2112.12 24451.64  2980.85 21105.39  2993.16  172.596   10.710  160.117   11.615 12.47997 15.79901 
1 1 1   -4   -6    4 o  173.637   7.8302 24541.15  2203.29 22465.38  3099.52 26661.45  3132.59  165.278   11.647  180.303   10.770 -15.02483 15.86356 
1 1 1   -4   -6    5 o  199.626   8.5751 32448.13  2774.04 28865.57  3903.17 36104.79  3943.32  187.268   12.941  209.827   11.643 -22.55888 17.40752 
1 1 1   -4   -6    6 o   62.155   8.0774  3194.57  794.358   0.0000   0.0000  3194.57  794.358  ?   ?    62.155   8.0774 0.000000 8.077397 
1 1 1   -4   -6    7 o  165.703   5.4506 22282.89  1463.63 22623.68  2072.46 21943.79  2067.33  166.837   7.6654  164.304   7.7643 2.532639 10.91073 
1 1 1   -4   -6    8 o  164.678   5.5209 22007.20  1473.34 23513.42  2075.62 20477.51  2091.72  170.109   7.5295  158.499   8.1715 11.60977 11.11155 
1 1 1   -4   -6    9 o  433.418   17.341 154527.41 12179.96 157993.09 17213.69 151052.50 17236.46  434.363   24.555  424.334   25.179 10.02930 35.16999 
1 1 1   -4   -6   10 o   75.589   5.1727  4657.83  629.823  3575.49  858.503  5919.29  926.823   65.803   8.2309   85.100   6.7768 -19.29694 10.66175 
1 1 1   -4   -6   11 o  116.372   6.4875 11033.08  1218.57 11029.74  1734.66 11036.33  1712.19  116.021   9.3044  116.074   9.1774 -0.5265808E-01 13.06892 
1 1 1   -4   -6   12 f  369.138   15.023 111976.40  8986.76   0.0000   0.0000 111976.40  8986.76  ?   ?   369.138   15.023 0.000000 15.02306 
1 1 1   -4   -6   13 o  170.794   8.0276 23747.32  2221.86   0.0000   0.0000 23747.32  2221.86  ?   ?   170.794   8.0276 0.000000 8.027624 
1 1 1   -4   -6   14 o  247.856   15.177 51009.01  6066.76 51009.01  6066.76   0.0000   0.0000  247.856   15.177  ?   ?  0.000000 15.17747 
1 1 1   -4   -6   15 o  134.409   10.058 14888.15  2174.82 14888.15  2174.82   0.0000   0.0000  134.409   10.058  ?   ?  0.000000 10.05768 
1 1 1   -4   -6   16 o  210.406   6.5576 36091.56  2235.94 35838.95  3163.20 36343.81  3161.00  209.013   9.3389  210.500   9.2665 -1.487030 13.15610 
1 1 1   -4   -6   17 o   67.523   5.9821  3745.62  647.799  5055.82  877.795  2178.65  959.962   78.361   6.9858   50.262   11.959 28.09862 13.85000 
1 1 1   -4   -6   18 o  100.138   9.1312  8316.94  1465.48   0.0000   0.0000  8316.94  1465.48  ?   ?   100.138   9.1312 0.000000 9.131150 
1 1 1   -4   -6   19 o   98.727   4.5016  7931.30  720.201  7647.94  1025.77  8206.79  1011.42   96.493   6.5995  100.036   6.2708 -3.542831 9.103643 
1 1 1   -4   -6   20 o  181.039   6.0800 26797.57  1783.74 28241.11  2536.81 25385.94  2508.61  185.073   8.4584  175.108   8.8693 9.965302 12.25599 
1 1 1   -4   -6   21 o  222.327   9.7866 40863.39  3525.97 41967.66  5070.97 39829.79  4906.07  222.532   14.135  216.836   14.037 5.695847 19.92107 
1 1 1   -4   -6   22 o  118.868   5.6384 11522.47  1086.12 13936.07  2107.73 10649.86  1267.33  129.436   10.129  113.895   6.8990 15.54128 12.25560 
1 1 1   -4   -6   23 o  165.938   7.9935 22719.08  2149.51 20709.59  2915.92 25110.69  3181.10  156.517   11.578  172.500   11.445 -15.98296 16.28015 
1 1 1   -4   -6   25 o  114.574   6.2605 10840.88  1157.99 11099.37  2293.04 10752.39  1341.64  112.692   12.782  113.713   7.3195 -1.020889 14.72976 
1 1 1   -4   -6   26 o   82.547   6.1200  5622.08  812.841  5327.87  1086.41  5996.19  1225.11   79.667   8.5487   84.377   9.1040 -4.710121 12.48852 
1 1 1   -4   -5    1 o  161.748   5.3356 21267.03  1398.55 20766.40  1977.41 21768.11  1978.29  159.562   7.6474  163.389   7.4716 -3.827606 10.69141 
1 1 1   -4   -5    2 o  314.541   9.0841 80912.77  4630.35 81444.95  6549.42 80380.96  6547.19  314.115   12.866  312.020   12.948 2.095215 18.25395 
1 1 1   -4   -5    3 o  126.503   4.6106 12996.66  945.172 13094.76  1337.21 12898.72  1336.14  126.665   6.5369  125.705   6.5820 0.9602509 9.276483 
1 1 1   -4   -5    4 o  150.187   5.1127 18325.01  1244.32 18791.79  1762.33 17860.96  1757.16  151.893   7.1597  148.066   7.3232 3.827499 10.24158 
1 1 1   -4   -5    5 f  417.582   24.683 149540.09 16628.62   0.0000   0.0000 149540.09 16628.62  ?   ?   417.582   24.683 0.000000 24.68268 
1 1 1   -4   -5    6 o  179.110   7.9300 26119.42  2301.69 23212.44  3236.84 29092.85  3273.63  167.921   11.973  188.348   10.770 -20.42731 16.10450 
1 1 1   -4   -5    7 o  236.187   10.103 45493.44  3866.91 47983.85  5459.85 42986.94  5477.46  241.457   14.014  228.264   14.889 13.19304 20.44689 
1 1 1   -4   -5    8 o  292.420   8.4025 69550.20  3981.70 68740.56  5622.03 70365.02  5639.96  290.146   11.957  293.574   11.855 -3.427490 16.83778 
1 1 1   -4   -5    9 o  194.122   5.9080 30587.07  1858.54 28764.96  2615.10 32446.66  2641.86  188.067   8.5806  199.776   8.1604 -11.70865 11.84141 
1 1 1   -4   -5   10 o  139.056   5.1900 15689.24  1169.53  7518.72  1603.46 24976.81  1709.56   95.488   10.538  175.410   6.0141 -79.92189 12.13319 
1 1 1   -4   -5   11 o  105.099   5.9173  8995.33  1003.70  8175.33  1392.63  9881.71  1447.89   99.869   8.6916  109.933   8.1861 -10.06395 11.93967 
1 1 1   -4   -5   12 o  317.321   8.8725 81967.91  4562.47 82783.33  6454.28 81153.51  6450.33  318.164   12.518  314.989   12.637 3.175110 17.78730 
1 1 1   -4   -5   13 o  216.544   13.388 38594.13  4674.95   0.0000   0.0000 38594.13  4674.95  ?   ?   216.544   13.388 0.000000 13.38785 
1 1 1   -4   -5   14 o   99.027   8.7744  8058.08  1393.49   0.0000   0.0000  8058.08  1393.49  ?   ?    99.027   8.7744 0.000000 8.774369 
1 1 1   -4   -5   15 o  150.024   10.640 18545.43  2570.03 18545.43  2570.03   0.0000   0.0000  150.024   10.640  ?   ?  0.000000 10.64016 
1 1 1   -4   -5   16 o  239.480   10.391 47139.20  4032.57 47139.20  4032.57   0.0000   0.0000  239.480   10.391  ?   ?  0.000000 10.39098 
1 1 1   -4   -5   17 o   77.427   7.8488  4955.59  971.201  4955.59  971.201   0.0000   0.0000   77.427   7.8488  ?   ?  0.000000 7.848839 
1 1 1   -4   -5   18 o  132.184   7.0234 14327.93  1499.06 15542.01  2089.20 13039.55  2152.18  137.036   9.4658  125.084   10.721 11.95304 14.30189 
1 1 1   -4   -5   19 o   97.735   4.6504  7774.04  736.541  6914.43  887.641  9674.24  1319.73   91.848   5.9966  108.381   7.5615 -16.53283 9.650652 
1 1 1   -4   -5   20 o  151.799   5.3794 18802.20  1323.30 19370.76  1880.04 18243.94  1862.94  153.557   7.5551  148.777   7.7538 4.779678 10.82594 
1 1 1   -4   -5   21 f  123.714   6.7742 12568.60  1352.94 14084.50  2064.53 11427.59  1791.15  130.042   9.8704  117.180   9.5145 12.86183 13.70953 
1 1 1   -4   -5   22 o  127.270   5.8757 13215.38  1211.82 12141.34  1519.36 15093.22  2008.98  121.440   7.7610  135.031   9.2364 -13.59104 12.06419 
1 1 1   -4   -5   23 o  112.831   7.2862 10509.39  1325.14 10596.81  1722.68 10382.70  2073.86  112.572   9.5328  110.540   11.758 2.031586 15.13659 
1 1 1   -4   -5   24 o   40.458   10.965  1420.45  736.854  1420.45  736.854   0.0000   0.0000   40.458   10.965  ?   ?  0.000000 10.96498 
1 1 1   -4   -5   25 o  166.730   5.7768 22840.92  1560.84 23270.26  2233.50 22431.10  2182.13  167.092   8.2485  163.867   8.2437 3.224670 11.66176 
1 1 1   -4   -5   26 o  103.404   5.7796  8793.77  964.604  9304.10  1273.04  8105.77  1478.13  105.857   7.4690   98.065   9.4171 7.791817 12.01949 
1 1 1   -4   -4    1 o  113.641   4.2666 10486.71  785.727 10404.27  1111.87 10568.95  1110.50  112.902   6.0997  113.802   6.0433 -0.9000931 8.586494 
1 1 1   -4   -4    2 o  121.129   5.1832 11926.80  1017.43 12133.96  1760.02 11822.83  1246.89  121.459   9.0061  120.328   6.4176 1.130661 11.05873 
1 1 1   -4   -4    3 o   54.676   3.5695  2436.36  314.541  2561.59  446.517  2313.01  443.157   55.923   4.9792   53.087   5.2187 2.835133 7.212998 
1 1 1   -4   -4    4 o  352.363   10.093 101817.00  5763.23 102364.80  8150.79 101269.30  8150.07  351.193   14.322  349.263   14.400 1.929474 20.30922 
1 1 1   -4   -4    5 o  486.722   13.702 196016.00 10807.75 194770.91 15284.28 197261.20 15284.65  479.942   19.652  483.133   19.522 -3.190765 27.70041 
1 1 1   -4   -4    6 o   65.374   4.0746  3481.96  429.514  2602.64  719.341  3969.15  535.439   55.913   8.1811   69.750   4.7656 -13.83738 9.467860 
1 1 1   -4   -4    7 o  413.233   24.266 145261.70 16178.37   0.0000   0.0000 145261.70 16178.37  ?   ?   413.233   24.266 0.000000 24.26574 
1 1 1   -4   -4    8 o  235.480   10.042 45215.09  3831.95 45568.77  5403.14 44857.17  5435.40  235.236   14.241  233.331   14.446 1.904984 20.28516 
1 1 1   -4   -4    9 o  203.878   8.7204 33816.04  2881.14 31028.33  4060.07 36643.89  4089.19  194.401   12.962  211.524   11.979 -17.12265 17.64953 
1 1 1   -4   -4   10 o  130.481   6.1959 13821.75  1310.12 10981.37  1827.69 16823.65  1878.94  115.721   9.8395  143.629   8.1058 -27.90767 12.74832 
1 1 1   -4   -4   12 o   37.046   4.6245  1130.65  271.582  1158.48  395.318  1105.78  373.739   37.183   6.8116   36.339   6.5892 0.8441849 9.477090 
1 1 1   -4   -4   13 o  104.731   4.3922  8898.58  745.443  8938.64  1059.35  8859.28  1049.15  104.713   6.2717  104.248   6.2390 0.4643326 8.846439 
1 1 1   -4   -4   14 o  291.612   9.2450 69359.61  4368.89 74448.95  7590.59 66838.42  5342.54  299.891   15.674  285.739   11.538 14.15204 19.46225 
1 1 1   -4   -4   16 o  243.390   10.332 48653.59  4075.07 47402.63  5758.60 49908.39  5767.44  238.042   15.005  244.464   14.626 -6.421402 20.95364 
1 1 1   -4   -4   17 o  232.901   14.492 45592.71  5442.59 45592.71  5442.59   0.0000   0.0000  232.901   14.492  ?   ?  0.000000 14.49226 
1 1 1   -4   -4   18 o  161.093   10.977 21598.26  2848.52 21598.26  2848.52   0.0000   0.0000  161.093   10.977  ?   ?  0.000000 10.97699 
1 1 1   -4   -4   19 o   78.220   4.8163  4999.52  607.531  4996.75  1116.33  5000.69  724.164   77.381   9.0746   78.088   5.7634 -0.7067719 10.75010 
1 1 1   -4   -4   20 o  118.428   5.3226 11442.15  1021.50 12082.42  1833.17 11153.81  1230.19  120.463   9.4668  116.546   6.5400 3.917397 11.50618 
1 1 1   -4   -4   21 o  138.320   7.0827 15732.22  1582.27 16996.90  2321.85 14635.68  2162.01  142.729   10.104  132.376   10.156 10.35326 14.32572 
1 1 1   -4   -4   22 o  162.584   6.4468 21600.68  1698.55 23102.27  2906.84 20822.16  2093.05  166.537   10.830  159.026   8.1492 7.510773 13.55339 
1 1 1   -4   -4   23 o  114.822   9.5132 11017.48  1754.19 11017.48  1754.19   0.0000   0.0000  114.822   9.5132  ?   ?  0.000000 9.513229 
1 1 1   -4   -4   24 o  129.695   5.7593 13768.97  1210.47 15001.43  1537.67 11760.73  1962.85  134.857   7.0607  118.128   10.358 16.72843 12.53581 
1 1 1   -4   -4   25 o  123.043   5.8526 12445.85  1166.98 15137.50  2336.88 11551.62  1346.96  132.956   10.943  117.951   7.0796 15.00497 13.03359 
1 1 1   -4   -4   26 o   54.274   7.9955  2491.72  682.155  2532.42  1721.12  2484.13  743.005   53.129   17.366   53.960   8.8004 -0.8304100 19.46868 
1 1 1   -4   -3    1 o  227.715   9.5837 42411.34  3536.56 45548.99  5011.11 39297.78  4991.84  234.646   13.232  217.541   14.239 17.10556 19.43797 
1 1 1   -4   -3    2 o  403.788   16.196 135742.91 10598.13 143049.59 14995.66 128451.10 14980.38  408.718   22.730  385.993   24.069 22.72488 33.10554 
1 1 1   -4   -3    3 o   86.283   3.8794  6042.38  542.431  5752.27  766.612  6333.24  767.615   83.916   5.6706   88.101   5.4027 -4.185051 7.832289 
1 1 1   -4   -3    4 o  245.056   7.2905 48960.81  2895.21 47619.28  4093.36 50303.77  4095.52  240.880   10.486  247.660   10.205 -6.780029 14.63205 
1 1 1   -4   -3    5 o  176.157   6.4349 25269.51  1836.96 24459.60  2243.28 26917.97  3200.41  173.077   7.9981  180.634   10.985 -7.557861 13.58858 
1 1 1   -4   -3    6 o  304.359   8.5239 75680.75  4204.15 70164.74  5936.74 81229.69  5954.44  291.656   12.561  314.182   11.695 -22.52560 17.16252 
1 1 1   -4   -3    7 o  231.663   14.157 44473.11  5289.38   0.0000   0.0000 44473.11  5289.38  ?   ?   231.663   14.157 0.000000 14.15738 
1 1 1   -4   -3    8 o  183.228   8.2323 27337.92  2444.40 26615.51  3464.06 28054.40  3449.79  179.916   11.949  184.816   11.577 -4.899948 16.63750 
1 1 1   -4   -3    9 o  263.016   7.6504 56241.27  3260.79 56408.30  4611.61 56074.27  4611.29  262.964   10.822  262.179   10.853 0.7849121 15.32677 
1 1 1   -4   -3   10 o  253.777   7.3621 52329.01  3027.70 53100.17  4282.87 51558.61  4280.75  255.293   10.352  251.540   10.502 3.753098 14.74638 
1 1 1   -4   -3   11 o   47.272   5.4778  1837.77  411.852  2375.35  558.917  1199.06  609.222   53.686   6.5608   37.688   9.8613 15.99861 11.84439 
1 1 1   -4   -3   12 o  274.943   8.0892 61477.89  3604.18 61724.59  5098.37 61231.45  5095.79  274.986   11.441  273.878   11.481 1.107819 16.20868 
1 1 1   -4   -3   13 o  110.313   3.9598  9869.90  707.874  9960.01  1006.83  9781.82  995.435  110.617   5.6354  109.621   5.6224 0.9951096 7.960483 
1 1 1   -4   -3   14 o   57.405   4.0091  2686.31  370.610  2506.37  524.591  2865.61  523.653   55.226   5.9560   59.146   5.5275 -3.919891 8.125705 
1 1 1   -4   -3   15 o   88.387   8.6406  6435.61  1221.80  6435.61  1221.80   0.0000   0.0000   88.387   8.6406  ?   ?  0.000000 8.640605 
1 1 1   -4   -3   16 o  139.816   7.1406 15981.71  1612.50   0.0000   0.0000 15981.71  1612.50  ?   ?   139.816   7.1406 0.000000 7.140645 
1 1 1   -4   -3   17 o  201.501   13.047 33923.31  4237.31   0.0000   0.0000 33923.31  4237.31  ?   ?   201.501   13.047 0.000000 13.04650 
1 1 1   -4   -3   18 o   82.990   8.0330  5699.99  1066.82  5699.99  1066.82   0.0000   0.0000   82.990   8.0330  ?   ?  0.000000 8.032965 
1 1 1   -4   -3   20 o  211.793   9.4482 37139.48  3242.76 37479.89  4547.11 36787.19  4625.82  210.117   13.424  207.885   13.810 2.231827 19.25934 
1 1 1   -4   -3   22 f   99.248   6.4584  8084.41  1033.07  7998.13  1365.21  8200.01  1580.23   98.215   8.6664   99.097   9.9758 -0.8819122 13.21449 
1 1 1   -4   -3   23 o  196.555   9.2483 32048.83  2945.78 33962.60  4099.91 30006.57  4235.31  199.930   12.721  186.904   14.087 13.02542 18.98031 
1 1 1   -4   -3   24 o  134.774   5.2668 14847.43  1150.29 15319.22  1664.62 14416.26  1591.35  136.065   7.5795  132.022   7.4687 4.042374 10.64103 
1 1 1   -4   -3   25 o   36.751   7.0241  1153.13  403.079  941.269  593.018  1335.06  549.542   33.186   10.113   39.191   8.8608 -6.005054 13.44574 
1 1 1   -4   -3   26 o   93.618   7.5113  7299.12  1129.94  8549.41  2191.31  6846.27  1318.79   98.214   14.179   90.055   9.1645 8.159752 16.88262 
1 1 1   -4   -2    1 o  172.326   7.8457 24187.68  2190.96 23843.10  3102.66 24530.42  3094.34  170.254   11.310  172.745   11.113 -2.490402 15.85574 
1 1 1   -4   -2    2 o  261.910   10.902 56161.02  4627.32 56953.42  6549.61 55371.32  6538.44  261.947   15.498  258.191   15.702 3.756165 22.06210 
1 1 1   -4   -2    3 o  349.672   14.040 100918.60  7956.04 106937.70 11260.26 94918.13 11242.85  356.411   19.571  334.901   20.819 21.50980 28.57348 
1 1 1   -4   -2    4 o  128.427   9.3121 13558.04  1924.86   0.0000   0.0000 13558.04  1924.86  ?   ?   128.427   9.3121 0.000000 9.312074 
1 1 1   -4   -2    5 o  129.753   5.2872 13686.62  1111.73 13701.64  1360.56 13656.43  1928.48  129.718   6.4724  128.842   9.2988 0.8755951 11.32957 
1 1 1   -4   -2    6 o  159.410   5.1515 20655.27  1330.78 19875.41  1880.79 21437.14  1883.22  156.105   7.4348  162.159   7.1664 -6.054794 10.32637 
1 1 1   -4   -2    7 o  200.421   6.1869 32678.55  2009.44 32411.52  2841.41 32945.71  2842.15  199.192   8.8025  200.839   8.7326 -1.647675 12.39928 
1 1 1   -4   -2    8 o  428.012   16.937 151920.70 11747.38 161356.30 16625.00 142511.70 16601.63  435.852   23.626  408.235   25.218 27.61752 34.55657 
1 1 1   -4   -2    9 o   38.270   3.3435  1196.58  205.273  1319.82  290.754  1074.11  289.848   40.076   4.5581   36.023   5.1082 4.052124 6.846169 
1 1 1   -4   -2   10 o   19.796   4.1051  329.643  127.370  301.158  179.256  358.691  181.014   19.066   5.4986   20.644   5.3626 -1.578081 7.680659 
1 1 1   -4   -2   11 o  101.532   5.8321  8395.25  955.557  7863.86  1330.49  8961.33  1373.24   97.970   8.4635  104.668   8.1606 -6.698013 11.75700 
1 1 1   -4   -2   12 o  336.159   9.7055 92052.13  5287.14 94124.70  7478.43 89980.97  7475.86  339.052   13.611  331.425   13.919 7.626251 19.46809 
1 1 1   -4   -2   13 o  258.816   7.3265 54460.76  3072.86 52511.44  4344.19 56412.75  4347.17  253.678   10.567  262.996   10.200 -9.317764 14.68713 
1 1 1   -4   -2   14 o   68.233   5.5945  3806.45  613.164  4198.86  837.436  3352.96  900.259   71.472   7.3343   63.518   8.9978 7.954597 11.60825 
1 1 1   -4   -2   15 f  262.588   10.516 56472.19  4474.99 63870.21  6368.37 49256.14  6289.56  277.702   14.199  243.028   16.061 34.67368 21.43703 
1 1 1   -4   -2   16 o   44.131   5.1913  1605.05  364.159  1265.93  717.817  1722.58  422.576   38.722   10.950   45.641   5.8478 -6.919106 12.41403 
1 1 1   -4   -2   18 o  183.184   8.4898 27571.34  2520.23   0.0000   0.0000 27571.34  2520.23  ?   ?   183.184   8.4898 0.000000 8.489769 
1 1 1   -4   -2   19 f  139.696   5.7292 15921.93  1296.98 16078.29  1588.79 15609.59  2245.52  140.143   6.9958  136.950   10.191 3.193802 12.36122 
1 1 1   -4   -2   20 o   79.994   9.3431  5365.20  1188.35  5365.20  1188.35   0.0000   0.0000   79.994   9.3431  ?   ?  0.000000 9.343091 
1 1 1   -4   -2   21 o  117.196   6.7061 11295.02  1268.32 11362.86  1874.22 11237.71  1722.70  116.504   10.025  116.140   9.2293 0.3647537 13.62626 
1 1 1   -4   -2   22 o   40.420   8.0951  1388.80  511.758  1509.36  583.269  985.588  1066.68   42.044   8.8412   37.317   13.595 4.726746 16.21740 
1 1 1   -4   -2   23 o  231.185   14.909 46254.79  5555.86 46254.79  5555.86   0.0000   0.0000  231.185   14.909  ?   ?  0.000000 14.90928 
1 1 1   -4   -2   24 o   71.046   4.8027  4139.17  549.693  4421.67  811.735  3899.89  747.054   72.981   6.9473   68.533   6.8171 4.448631 9.733362 
1 1 1   -4   -2   25 o  118.739   5.1660 11563.04  994.047 11533.13  1433.20 11590.76  1379.91  117.556   7.5634  117.989   7.2521 -0.4324265 10.47843 
1 1 1   -4   -2   26 o   40.279   9.4579  1412.74  606.802  697.315  1594.86  1533.84  656.150   38.790   15.898   41.917   9.8299 -3.126442 18.69171 
1 1 1   -4   -1    1 o  242.835   6.9917 47958.87  2751.39 47744.09  3891.15 48173.63  3890.96  241.833   9.9290  242.927   9.8838 -1.093674 14.00984 
1 1 1   -4   -1    2 o  189.744   5.8965 29252.20  1813.07 28488.99  2563.68 30015.88  2564.46  186.979   8.4608  191.952   8.2442 -4.972687 11.81323 
1 1 1   -4   -1    3 o  203.167   8.7288 33665.79  2873.87 31521.42  4058.36 35822.66  4070.19  195.431   12.887  208.612   12.092 -13.18030 17.67138 
1 1 1   -4   -1    4 o  201.802   8.8240 33251.46  2885.68 33869.60  4076.69 32630.72  4085.27  202.531   12.482  198.696   12.755 3.834534 17.84614 
1 1 1   -4   -1    5 o  431.525   12.090 153434.30  8454.45 153826.30 11956.55 153042.41 11956.24  428.425   17.222  427.295   17.267 1.130280 24.38702 
1 1 1   -4   -1    6 o  202.837   6.1717 33492.24  2028.66 33680.66  2869.39 33303.94  2868.52  202.936   8.7252  201.788   8.7721 1.148193 12.37252 
1 1 1   -4   -1    7 o  132.835   4.4460 14328.43  957.058 15062.30  1355.34 13598.56  1351.64  136.059   6.1470  129.252   6.4531 6.807373 8.912245 
1 1 1   -4   -1    8 o   97.373   5.7851  7731.62  908.762  6066.00  1287.88  9383.37  1282.51   85.691   9.4304  107.105   7.4352 -21.41329 12.00893 
1 1 1   -4   -1    9 o  110.515   4.8578  9911.28  869.989  9587.28  1062.07 10572.09  1516.75  108.479   6.0659  113.677   8.2907 -5.197365 10.27280 
1 1 1   -4   -1   10 o   84.060   7.9514  5795.56  1070.28   0.0000   0.0000  5795.56  1070.28  ?   ?    84.060   7.9514 0.000000 7.951416 
1 1 1   -4   -1   11 o  239.180   10.197 46610.33  3952.22 49972.67  5581.74 43229.77  5596.85  246.665   14.022  229.096   15.161 17.56882 20.65117 
1 1 1   -4   -1   12 o  248.627   8.5281 50296.64  3436.01 51864.15  5944.23 49510.07  4210.75  251.033   14.676  246.403   10.545 4.629715 18.07163 
1 1 1   -4   -1   13 o  309.283   8.7739 77891.63  4397.51 78718.57  6221.71 77066.12  6216.32  310.163   12.378  306.860   12.501 3.302521 17.59244 
1 1 1   -4   -1   14 o  345.776   14.047 98338.21  7871.06 98333.60 11152.70 98342.77 11110.14  342.533   20.181  342.595   20.100 -0.6250000E-01 28.48285 
1 1 1   -4   -1   15 o  211.432   9.1944 36529.14  3150.29 37381.34  4484.82 35699.09  4426.14  212.589   13.082  207.688   13.220 4.901306 18.59809 
1 1 1   -4   -1   16 o  193.521   7.1716 30548.61  2249.05 28169.88  3917.65 31717.94  2746.78  183.921   13.233  196.900   8.6084 -12.97884 15.78635 
1 1 1   -4   -1   17 o  194.932   12.512 31717.07  3931.70 31717.07  3931.70   0.0000   0.0000  194.932   12.512  ?   ?  0.000000 12.51243 
1 1 1   -4   -1   18 o   63.835   5.7031  3349.24  583.757  3560.81  896.551  3193.54  769.133   65.250   8.6953   61.925   7.8401 3.325264 11.70790 
1 1 1   -4   -1   19 o   69.522   5.8531  3972.79  653.281   0.0000   0.0000  3972.79  653.281  ?   ?    69.522   5.8531 0.000000 5.853066 
1 1 1   -4   -1   21 o  111.329   6.5904 10191.53  1183.70 10191.53  1183.70   0.0000   0.0000  111.329   6.5904  ?   ?  0.000000 6.590450 
1 1 1   -4   -1   22 o   94.200   9.1356  7388.73  1377.06  7388.73  1377.06   0.0000   0.0000   94.200   9.1356  ?   ?  0.000000 9.135642 
1 1 1   -4   -1   23 f   29.413   6.9117  739.438  323.866  739.271  499.577  739.558  425.354   29.860   9.3138   29.524   8.4572 0.3362350 12.58059 
1 1 1   -4   -1   24 o  157.333   5.4720 20262.64  1395.16 20884.07  2005.05 19679.36  1942.53  158.904   7.7864  154.061   7.8062 4.843124 11.02563 
1 1 1   -4   -1   25 o   61.761   7.7823  3226.16  761.598  3323.36  1608.03  3198.05  864.736   59.299   16.251   61.064   9.0092 -1.765076 18.58130 
1 1 1   -4   -1   26 o   38.509   7.4914  1268.66  450.675  1220.19  666.373  1309.52  611.818   37.420   10.540   38.723   9.7547 -1.302917 14.36103 
1 1 1   -4    0    1 o  302.257   11.827 74788.80  5793.04 62623.96  8183.59 87007.35  8201.63  273.977   18.541  324.796   15.582 -50.81982 24.21957 
1 1 1   -4    0    2 o  123.054   4.3959 12287.55  876.591 11636.76  1235.59 12947.04  1243.82  119.481   6.4048  126.227   6.0806 -6.746017 8.831509 
1 1 1   -4    0    3 o  192.854   5.9383 30226.06  1855.87 29959.80  2624.52 30492.34  2624.67  191.710   8.4479  193.417   8.3738 -1.706512 11.89487 
1 1 1   -4    0    4 o  213.677   9.2569 37305.39  3205.38 39639.15  4530.33 34965.92  4535.85  219.068   12.817  205.421   13.704 13.64713 18.76398 
1 1 1   -4    0    5 o  108.854   4.2069  9620.69  742.106  9804.76  1050.23  9437.12  1048.77  109.620   5.9341  107.525   6.0434 2.095284 8.469716 
1 1 1   -4    0    6 f  225.060   6.6855 41268.14  2438.29 41857.29  3448.79 40679.33  3447.75  226.051   9.4146  222.813   9.5486 3.238083 13.40935 
1 1 1   -4    0    7 o  273.256   11.443 61377.36  5067.06 66368.88  7162.27 56375.69  7169.56  281.961   15.738  259.070   17.175 22.89111 23.29474 
1 1 1   -4    0    8 o  123.745   9.1845 12563.99  1828.67 12563.99  1828.67   0.0000   0.0000  123.745   9.1845  ?   ?  0.000000 9.184549 
1 1 1   -4    0    9 f  141.510   4.8923 16250.43  1121.91 16472.28  1587.04 16028.81  1586.20  142.367   6.8790  140.432   6.9701 1.935135 9.792969 
1 1 1   -4    0   10 o  209.856   7.3284 35786.98  2492.23 36324.01  4325.91 35520.18  3049.09  210.436   12.745  208.919   9.0061 1.516968 15.60626 
1 1 1   -4    0   11 o  298.015   12.253 72550.89  5917.70 74624.30  8360.44 70469.08  8377.36  300.583   17.236  291.884   17.796 8.699219 24.77419 
1 1 1   -4    0   12 o  372.020   10.394 112857.70  6265.92 108490.50  8860.66 117226.30  8862.05  363.487   15.043  378.026   14.466 -14.53891 20.86987 
1 1 1   -4    0   13 o  179.334   5.0886 26103.85  1478.82 26930.51  2095.61 25283.87  2087.14  182.002   7.1052  176.333   7.3040 5.668777 10.18984 
1 1 1   -4    0   14 o  246.507   10.588 49680.14  4229.45 45214.07  5995.85 54103.25  5966.95  233.337   15.952  255.877   14.449 -22.54004 21.52339 
1 1 1   -4    0   15 o   73.551   4.4805  4408.91  531.485  4412.51  658.211  4402.17  900.960   73.465   5.5702   73.077   7.7251 0.3882065 9.523916 
1 1 1   -4    0   16 o  240.036   8.2638 47126.61  3214.51 47172.78  5549.86 47103.30  3943.31  237.455   14.492  239.403   10.164 -1.947540 17.70113 
1 1 1   -4    0   17 o   68.374   7.6153  3872.70  829.458  3872.70  829.458   0.0000   0.0000   68.374   7.6153  ?   ?  0.000000 7.615309 
1 1 1   -4    0   18 o  123.055   5.4080 12344.56  1078.42 13134.70  1847.92 11936.48  1328.02  125.915   9.1179  120.600   6.8232 5.315796 11.38827 
1 1 1   -4    0   19 o  158.377   6.2543 20506.65  1605.19 20808.95  2830.87 20363.39  1948.76  157.659   11.152  157.480   7.6362 0.1797485 13.51593 
1 1 1   -4    0   20 o   55.860   7.9149  2620.21  696.433   0.0000   0.0000  2620.21  696.433  ?   ?    55.860   7.9149 0.000000 7.914875 
1 1 1   -4    0   21 o   98.760   6.4355  8020.16  1024.33  7932.62  1382.82  8126.60  1524.80   97.589   8.8399   98.525   9.6750 -0.9352188 13.10530 
1 1 1   -4    0   22 o  123.933   9.7108 12792.25  1934.67 12792.25  1934.67   0.0000   0.0000  123.933   9.7108  ?   ?  0.000000 9.710760 
1 1 1   -4    0   23 o   45.132   5.4996  1691.22  393.916  1658.34  532.254  1731.04  585.742   44.192   7.7128   45.022   8.3353 -0.8299904 11.35622 
1 1 1   -4    0   24 o   94.178   5.7702  7300.98  876.384  8701.48  1876.96  6910.53  991.047  100.533   11.742   91.353   6.7421 9.180115 13.54012 
1 1 1   -4    0   25 o  119.087   7.7253 11881.17  1482.80 11892.97  2441.17 11874.28  1866.59  115.577   13.275  117.850   9.8645 -2.273376 16.53869 
1 1 1   -4    0   26 o   97.008   6.3653  7787.16  995.097  9611.81  2297.55  7365.85  1104.02  104.004   13.987   94.026   7.3029 9.977837 15.77837 
1 1 1   -4    1    1 o  121.811   8.9569 12159.71  1755.68 12159.71  1755.68   0.0000   0.0000  121.811   8.9569  ?   ?  0.000000 8.956920 
1 1 1   -4    1    2 o  215.736   6.2045 37827.80  2169.11 39165.84  3068.29 36490.99  3066.89  219.202   8.6376  211.539   8.9465 7.663406 12.43577 
1 1 1   -4    1    3 o  408.155   13.172 137073.00  8712.15 146347.70 15095.80 132441.20 10668.07  415.165   22.522  399.481   16.479 15.68326 27.90704 
1 1 1   -4    1    4 o  130.103   6.4394 13774.67  1357.66 12931.93  1914.47 14627.25  1925.61  125.395   9.4917  133.508   8.9522 -8.112709 13.04734 
1 1 1   -4    1    5 o   73.920   3.6156  4434.39  433.109  2979.39  738.442  5197.39  534.745   59.929   7.7877   79.901   4.1441 -19.97178 8.821672 
1 1 1   -4    1    6 o  384.819   10.855 121718.90  6769.42 117333.70  9572.78 126105.20  9574.04  374.884   15.757  389.053   15.186 -14.16925 21.88372 
1 1 1   -4    1    7 o  169.806   6.3218 23461.84  1739.60 22972.18  2128.80 24446.06  3018.12  167.837   7.8269  172.296   10.865 -4.459320 13.39076 
1 1 1   -4    1    8 o  276.904   11.054 62732.64  4960.37 70726.66  7028.81 54801.07  7001.30  292.519   14.877  256.629   16.930 35.88974 22.53774 
1 1 1   -4    1    9 o  227.742   6.6030 42137.13  2436.93 39555.54  3444.89 44723.04  3447.78  220.325   9.6484  234.351   9.0786 -14.02559 13.24811 
1 1 1   -4    1   10 o  196.469   8.5346 31399.96  2717.26 29679.20  3831.35 33141.43  3854.33  190.180   12.501  201.129   11.878 -10.94865 17.24454 
1 1 1   -4    1   11 f  468.688   18.498 181427.50 14049.30 175026.70 19857.33 187843.00 19880.11  454.752   27.068  471.858   26.100 -17.10623 37.60183 
1 1 1   -4    1   12 o  209.309   6.5045 35590.66  2206.27 34672.27  3120.05 36509.14  3120.22  206.307   9.3323  211.730   9.0938 -5.422913 13.03037 
1 1 1   -4    1   13 o  426.196   11.743 148615.09  8110.76 149756.59 11472.98 147474.70 11467.71  425.767   16.628  422.451   16.751 3.316223 23.60299 
1 1 1   -4    1   14 o  151.455   7.2783 18672.45  1786.37 19109.11  2553.18 18253.69  2500.26  152.507   10.393  149.034   10.418 3.473358 14.71546 
1 1 1   -4    1   15 o  152.807   5.2886 18981.19  1309.60 18274.69  1851.94 19687.87  1852.18  149.476   7.6712  155.390   7.3554 -5.913788 10.62774 
1 1 1   -4    1   16 o  184.943   8.5270 28017.30  2555.57 32918.12  3604.78 23065.37  3623.53  199.389   11.202  165.919   13.596 33.46971 17.61616 
1 1 1   -4    1   17 o  237.089   7.2207 45999.57  2774.27 44807.25  3925.98 47188.78  3920.85  232.763   10.408  238.999   10.123 -6.236481 14.51948 
1 1 1   -4    1   18 o   72.359   4.5667  4278.35  532.741  4323.82  665.675  4197.33  888.497   72.573   5.7062   71.085   7.8436 1.488823 9.699651 
1 1 1   -4    1   19 o  103.622   9.4691  8960.81  1572.50  8960.81  1572.50   0.0000   0.0000  103.622   9.4691  ?   ?  0.000000 9.469072 
1 1 1   -4    1   20 o  192.924   13.153 31813.50  4087.50 31813.50  4087.50   0.0000   0.0000  192.924   13.153  ?   ?  0.000000 13.15268 
1 1 1   -4    1   21 o  121.860   10.223 12425.72  2000.23   0.0000   0.0000 12425.72  2000.23  ?   ?   121.860   10.223 0.000000 10.22340 
1 1 1   -4    1   22 o   56.668   7.5458  2684.54  675.720  2860.72  828.858  2335.42  1166.81   58.150   9.0937   51.529   13.727 6.620274 16.46556 
1 1 1   -4    1   23 o  134.408   7.7019 15001.08  1670.58 15001.08  1670.58   0.0000   0.0000  134.408   7.7019  ?   ?  0.000000 7.701897 
1 1 1   -4    1   24 o   76.976   7.3858  4950.41  910.015  4880.18  1696.53  4978.78  1078.26   73.333   14.786   76.710   8.8353 -3.377518 17.22508 
1 1 1   -4    1   25 o   69.999   6.5593  4089.13  735.380  3640.01  1696.12  4193.10  816.072   61.738   16.595   70.675   7.2270 -8.936733 18.10079 
1 1 1   -4    1   26 o   61.427   9.9766  3263.90  959.040  3263.90  959.040   0.0000   0.0000   61.427   9.9766  ?   ?  0.000000 9.976567 
1 1 1   -4    2    1 o  303.175   12.366 75420.44  6075.43 76346.52  8595.22 74495.76  8588.70  302.621   17.603  298.816   17.817 3.804504 25.04641 
1 1 1   -4    2    2 o  174.233   6.2705 24683.67  1770.47 24887.06  2167.98 24276.44  3067.68  174.799   7.6535  171.808   11.077 2.991272 13.46404 
1 1 1   -4    2    3 o   59.358   3.3653  2867.25  322.374  2802.14  455.805  2932.41  456.007   58.539   4.8485   59.905   4.7359 -1.366657 6.777705 
1 1 1   -4    2    4 o  191.996   8.4853 30121.04  2640.08 30470.69  3730.23 29770.11  3737.04  191.931   12.054  189.648   12.225 2.282715 17.16846 
1 1 1   -4    2    5 o  128.014   4.4587 13311.76  924.960 12975.52  1307.91 13648.19  1308.27  126.056   6.4240  129.467   6.2357 -3.410812 8.952711 
1 1 1   -4    2    6 o  351.701   9.8071 101357.60  5589.44 94537.95  7903.56 108181.00  7905.77  337.459   14.453  361.545   13.494 -24.08603 19.77251 
1 1 1   -4    2    7 o  267.128   16.042 59414.73  6912.25 59414.73  6912.25   0.0000   0.0000  267.128   16.042  ?   ?  0.000000 16.04207 
1 1 1   -4    2    8 o  280.730   11.338 64436.11  5157.88 70142.87  7306.30 58766.55  7282.44  291.359   15.530  266.107   16.976 25.25262 23.00820 
1 1 1   -4    2    9 o  241.131   8.2774 47297.77  3234.48 47829.38  3962.86 46236.89  5598.21  242.251   10.095  236.986   14.649 5.264587 17.79015 
1 1 1   -4    2   10 o  217.479   9.3068 38506.54  3279.98 37891.04  4628.98 39127.18  4648.27  214.789   13.365  218.312   13.201 -3.522995 18.78549 
1 1 1   -4    2   11 o  280.810   8.1959 64146.56  3729.63 65687.38  5276.11 62607.63  5272.88  283.623   11.479  276.842   11.753 6.780365 16.42909 
1 1 1   -4    2   12 o  202.227   6.2579 33221.46  2050.81 33755.36  2902.14 32688.93  2898.45  203.592   8.7963  200.335   8.9280 3.257050 12.53334 
1 1 1   -4    2   13 o  239.066   10.269 46682.91  3978.39 42883.95  5637.32 50452.29  5615.33  227.512   15.381  247.281   14.071 -19.76933 20.84601 
1 1 1   -4    2   14 f   87.968   5.4318  6312.11  770.535  8161.59  1139.90  4755.97  1045.60   99.868   7.0895   75.852   8.6617 24.01634 11.19308 
1 1 1   -4    2   15 o  299.883   8.7543 73591.19  4254.32 71757.05  6017.91 75423.63  6015.12  294.569   12.607  302.155   12.285 -7.586090 17.60224 
1 1 1   -4    2   16 o  126.058   6.7632 13010.74  1376.55 14610.96  1930.17 11354.39  1963.73  133.090   9.0023  116.862   10.481 16.22821 13.81617 
1 1 1   -4    2   17 o   51.910   3.9197  2202.66  327.296  2324.36  469.065  2087.19  456.907   53.109   5.5313   50.267   5.7104 2.842602 7.950070 
1 1 1   -4    2   18 o  115.869   5.2573 10947.21  987.148 11561.87  1761.84 10665.95  1191.78  117.948   9.2929  114.007   6.4775 3.941460 11.32767 
1 1 1   -4    2   19 o   70.136   7.9746  4103.03  890.251   0.0000   0.0000  4103.03  890.251  ?   ?    70.136   7.9746 0.000000 7.974584 
1 1 1   -4    2   20 o  130.424   4.8580 13880.36  1026.78 14185.80  1463.67 13584.40  1440.77  131.208   6.9081  128.376   6.9515 2.832123 9.800236 
1 1 1   -4    2   21 o   32.559   8.5519  905.945  457.039  873.939  549.698  977.615  822.576   32.295   9.7133   35.299   12.016 -3.003296 15.45095 
1 1 1   -4    2   22 o  107.644   6.6752  9549.24  1158.68   0.0000   0.0000  9549.24  1158.68  ?   ?   107.644   6.6752 0.000000 6.675199 
1 1 1   -4    2   23 o  187.142   8.7852 29194.62  2664.28   0.0000   0.0000 29194.62  2664.28  ?   ?   187.142   8.7852 0.000000 8.785210 
1 1 1   -4    2   24 o   39.456   15.918  899.429  1569.43  899.429  1569.43   0.0000   0.0000   39.456   15.918  ?   ?  0.000000 15.91833 
1 1 1   -4    2   25 o  126.432   13.892 14241.88  2799.33 14241.88  2799.33   0.0000   0.0000  126.432   13.892  ?   ?  0.000000 13.89191 
1 1 1   -4    3    1 o  343.167   20.241 99559.84 11206.57 99559.84 11206.57   0.0000   0.0000  343.167   20.241  ?   ?  0.000000 20.24125 
1 1 1   -4    3    2 o  155.014   5.7796 19540.12  1451.87 19991.85  1779.12 18639.57  2512.01  156.663   7.0078  150.458   10.366 6.205200 12.51249 
1 1 1   -4    3    3 o  196.149   12.376 31860.40  3913.81   0.0000   0.0000 31860.40  3913.81  ?   ?   196.149   12.376 0.000000 12.37629 
1 1 1   -4    3    4 o   87.190   5.3759  6205.72  755.880  5983.87  1064.98  6430.94  1073.02   85.259   7.7943   88.451   7.5585 -3.191933 10.85737 
1 1 1   -4    3    5 o  138.984   4.8169 15695.68  1084.91 15444.60  1534.08 15946.91  1534.50  137.668   6.8764  139.901   6.7685 -2.233231 9.648676 
1 1 1   -4    3    6 f  321.955   9.1745 84715.10  4786.66 88490.48  6770.69 80942.70  6768.03  327.744   12.748  313.213   13.334 14.53101 18.44752 
1 1 1   -4    3    7 o  224.335   9.2122 41049.33  3349.02 47220.20  4749.27 34945.75  4723.31  239.693   12.268  205.568   14.267 34.12444 18.81623 
1 1 1   -4    3    8 o  439.512   12.165 157949.41  8664.18 160648.80 12254.15 155251.00 12251.86  441.290   17.136  433.678   17.433 7.612152 24.44490 
1 1 1   -4    3    9 o  246.821   10.112 49643.57  4044.79 44944.68  5709.05 54379.30  5731.40  233.550   15.167  257.340   13.794 -23.79041 20.50097 
1 1 1   -4    3   10 o   94.622   5.5446  7292.23  846.478  6356.66  1180.96  8280.75  1213.92   88.000   8.3826  100.654   7.4959 -12.65370 11.24531 
1 1 1   -4    3   11 o  440.809   12.403 158971.20  8860.05 166814.09 12532.98 151135.70 12527.04  449.562   17.203  427.504   18.082 22.05789 24.95831 
1 1 1   -4    3   12 o  354.605   9.9502 102607.70  5717.82 103447.50  8088.79 101768.90  8083.65  354.809   14.068  351.880   14.176 2.928345 19.97176 
1 1 1   -4    3   13 o  137.545   7.0408 15434.58  1564.11 13984.61  2228.59 16842.13  2195.74  130.317   10.646  143.307   9.5089 -12.99011 14.27433 
1 1 1   -4    3   14 o  139.366   5.0081 15782.82  1131.06 15641.58  1601.55 15923.35  1597.58  138.351   7.1679  139.608   7.0847 -1.257294 10.07828 
1 1 1   -4    3   15 o  247.555   10.575 50477.16  4242.35 51744.51  5986.20 49198.42  6013.06  248.232   14.951  241.753   15.429 6.478821 21.48455 
1 1 1   -4    3   16 f   41.894   4.2370  1441.34  283.697  1515.37  407.859  1371.96  394.871   42.680   6.0678   40.545   6.2075 2.135521 8.680491 
1 1 1   -4    3   17 o   62.555   4.1034  3196.16  413.665  3162.24  587.913  3229.41  582.151   61.951   5.9285   62.634   5.8014 -0.6826553 8.294745 
1 1 1   -4    3   18 o   59.954   5.8525  2964.19  561.357  2415.65  845.418  3396.75  750.746   53.093   10.197   63.912   7.3845 -10.81943 12.58983 
1 1 1   -4    3   19 f  112.271   9.0873 10526.05  1639.14   0.0000   0.0000 10526.05  1639.14  ?   ?   112.271   9.0873 0.000000 9.087253 
1 1 1   -4    3   20 o   57.819   6.6430  2777.74  611.127  2497.89  762.888  3278.98  1020.98   54.223   8.9975   61.841   10.567 -7.618687 13.87894 
1 1 1   -4    3   21 o  140.507   7.5724 16273.19  1717.82 16514.10  2346.03 15994.74  2522.26  140.510   10.377  137.830   11.395 2.679642 15.41144 
1 1 1   -4    3   22 o   63.312   5.0434  3297.67  513.152  3419.45  770.114  3200.43  688.191   63.886   7.5869   61.938   6.9779 1.947865 10.30787 
1 1 1   -4    3   23 o   65.230   7.6025  3569.97  788.559  5279.36  1703.18  3103.56  889.658   76.759   14.216   60.202   9.4288 16.55701 17.05849 
1 1 1   -4    3   24 o   84.423   9.2099  6106.82  1239.55   0.0000   0.0000  6106.82  1239.55  ?   ?    84.423   9.2099 0.000000 9.209875 
1 1 1   -4    3   25 o   99.971   12.161  8755.19  1929.61   0.0000   0.0000  8755.19  1929.61  ?   ?    99.971   12.161 0.000000 12.16138 
1 1 1   -4    4    1 o  217.810   13.467 39411.54  4729.99 39411.54  4729.99   0.0000   0.0000  217.810   13.467  ?   ?  0.000000 13.46671 
1 1 1   -4    4    2 o  201.677   8.5596 33256.99  2797.48 33256.99  2797.48   0.0000   0.0000  201.677   8.5596  ?   ?  0.000000 8.559646 
1 1 1   -4    4    3 o   65.645   4.7459  3519.54  501.460  2724.21  702.485  4345.89  716.051   57.256   7.7720   72.811   6.1255 -15.55513 9.895723 
1 1 1   -4    4    4 o  168.847   5.7092 23189.60  1562.17 21362.92  1911.82 26859.62  2709.87  161.864   7.2885  180.917   9.2742 -19.05261 11.79547 
1 1 1   -4    4    5 o   73.335   3.5939  4363.41  427.107  4436.31  604.289  4290.63  603.751   73.722   5.0893   72.487   5.1737 1.235260 7.257288 
1 1 1   -4    4    6 o  198.252   8.5239 32033.26  2738.51 34690.88  3881.37 29398.88  3864.36  205.460   11.706  188.846   12.701 16.61469 17.27278 
1 1 1   -4    4    7 o  521.361   20.570 226253.41 17379.48 237370.91 24586.77 215151.30 24569.83  526.567   28.924  499.778   30.483 26.78918 42.02123 
1 1 1   -4    4    8 o  298.245   8.5938 72374.44  4153.50 72380.56  5874.89 72368.30  5872.98  297.633   12.180  297.608   12.177 0.2456665E-01 17.22365 
1 1 1   -4    4    9 o  411.567   16.504 139394.09 11007.72 145003.30 15563.22 133779.00 15571.32  416.083   23.173  399.023   24.195 17.05978 33.50238 
1 1 1   -4    4   10 f  232.344   6.8297 43867.54  2571.52 44507.82  3640.12 43229.67  3633.25  233.704   9.6115  230.307   9.7349 3.397049 13.68029 
1 1 1   -4    4   11 f  371.077   10.516 112420.40  6323.47 112265.50  8945.73 112575.10  8939.75  369.403   14.944  369.924   14.913 -0.5205078 21.11171 
1 1 1   -4    4   12 o  286.959   17.143 68522.23  7935.52 68522.23  7935.52   0.0000   0.0000  286.959   17.143  ?   ?  0.000000 17.14314 
1 1 1   -4    4   14 o  179.809   7.9010 26416.75  2302.25 22878.60  3232.34 30059.82  3279.92  165.995   12.099  190.878   10.646 -24.88293 16.11624 
1 1 1   -4    4   15 o   63.927   5.6231  3354.63  576.598  3884.03  791.230  2755.12  842.001   68.556   7.2311   57.158   9.4185 11.39826 11.87419 
1 1 1   -4    4   16 o   31.896   4.5986  844.915  230.828  796.617  332.544  889.823  320.661   30.606   6.8729   32.455   6.3243 -1.848520 9.339881 
1 1 1   -4    4   17 f   58.135   4.4968  2767.79  420.340  3058.52  532.947  2289.27  683.740   60.986   5.4500   52.097   8.3831 8.888489 9.998998 
1 1 1   -4    4   19 f   53.652   4.8028  2367.92  413.159  2372.39  688.287  2365.40  516.581   52.940   8.2954   53.384   6.0798 -0.4444618 10.28485 
1 1 1   -4    4   20 o  119.469   6.7927 11742.56  1309.65 11500.80  1783.24 12025.66  1929.67  117.403   9.4530  119.854   10.027 -2.450920 13.78066 
1 1 1   -4    4   21 o   74.763   6.2313  4611.11  748.075  6848.05  1271.37  3426.53  925.184   90.520   8.7774   63.627   9.2433 26.89327 12.74681 
1 1 1   -4    4   22 o  139.006   6.4972 15922.61  1463.58 14246.83  2716.63 16607.91  1737.26  127.568   13.338  141.337   7.6130 -13.76875 15.35804 
1 1 1   -4    4   23 o   33.022   9.9393  936.877  575.411  1129.74  1429.37  899.577  628.596   40.194   15.504   32.697   10.479 7.496662 18.71337 
1 1 1   -4    4   24 o   19.731   8.4144   22.492  474.192  298.854  1527.08  -7.0000  498.852   35.150   15.048   19.913   8.5644 15.23762 17.31408 
1 1 1   -4    5    1 o  251.587   15.226 52905.96  6178.49   0.0000   0.0000 52905.96  6178.49  ?   ?   251.587   15.226 0.000000 15.22610 
1 1 1   -4    5    2 o   91.848   7.8440  6934.14  1156.33  6934.14  1156.33   0.0000   0.0000   91.848   7.8440  ?   ?  0.000000 7.844032 
1 1 1   -4    5    3 o  182.020   11.663 27345.29  3422.13 27345.29  3422.13   0.0000   0.0000  182.020   11.663  ?   ?  0.000000 11.66303 
1 1 1   -4    5    4 o   61.262   3.3497  3053.19  331.286  3251.46  469.778  2857.04  467.251   63.116   4.6252   59.111   4.9226 4.005001 6.754576 
1 1 1   -4    5    5 o  372.855   10.368 113568.20  6264.57 114040.00  8860.52 113096.70  8858.36  372.103   14.694  370.537   14.752 1.566223 20.82186 
1 1 1   -4    5    6 o  353.251   14.114 102389.40  8079.79 106503.50 11434.27 98286.39 11418.85  357.613   19.808  343.105   20.633 14.50797 28.60199 
1 1 1   -4    5    7 o  438.203   11.927 156851.09  8469.31 160846.20 11979.28 152858.50 11975.56  442.034   16.723  430.741   17.156 11.29300 23.95839 
1 1 1   -4    5    8 o  214.032   9.2534 37301.36  3209.51 39613.15  4535.94 34983.45  4541.94  219.712   12.795  206.241   13.667 13.47087 18.72180 
1 1 1   -4    5    9 f  145.055   7.0669 17101.34  1661.18 18680.44  2344.12 15508.31  2354.43  151.105   9.6230  137.462   10.653 13.64369 14.35545 
1 1 1   -4    5   10 o  351.031   10.050 100525.90  5717.14 102276.20  8088.23 98778.12  8082.29  352.900   14.143  346.733   14.384 6.167145 20.17253 
1 1 1   -4    5   11 o   96.823   4.0059  7605.48  628.535  7318.04  891.898  7889.06  885.898   94.731   5.8383   98.397   5.5787 -3.666084 8.075186 
1 1 1   -4    5   12 o  306.866   12.644 77474.20  6287.53 76909.12  8909.33 78034.88  8874.60  302.779   18.243  305.115   18.029 -2.335236 25.64832 
1 1 1   -4    5   13 f  167.390   5.5616 22791.54  1508.63 21889.38  2137.00 23687.87  2130.08  163.696   8.0558  170.345   7.7163 -6.649017 11.15518 
1 1 1   -4    5   14 o  161.652   7.6233 21370.43  1996.99 21623.58  2810.45 21112.28  2838.10  161.518   10.800  159.506   11.048 2.011139 15.44949 
1 1 1   -4    5   15 o  160.662   5.3523 21036.15  1393.52 21284.39  1979.43 20792.23  1962.15  161.140   7.5802  159.260   7.6027 1.879379 10.73595 
1 1 1   -4    5   16 o  143.568   5.8597 16836.71  1363.30 18002.52  2421.71 16295.85  1649.49  146.917   10.236  140.762   7.2559 6.155640 12.54654 
1 1 1   -4    5   17 o   75.493   9.6808  4801.14  1157.05  4801.14  1157.05   0.0000   0.0000   75.493   9.6808  ?   ?  0.000000 9.680782 
1 1 1   -4    5   18 o   34.331   6.1141  994.201  327.687  1017.89  395.094  941.998  586.549   34.529   7.2897   33.370   10.033 1.158741 12.40161 
1 1 1   -4    5   19 o  109.490   6.8285  9888.55  1205.56 10971.13  1646.79  8638.38  1769.67  114.649   8.9342  100.872   11.005 13.77738 14.17457 
1 1 1   -4    5   20 o   99.661   4.7350  8095.97  764.726  8335.24  1071.85  7847.90  1091.39  100.631   6.6094   97.552   6.9492 3.079369 9.590438 
1 1 1   -4    5   21 o  129.020   6.1543 13677.98  1286.75 13783.84  2427.77 13636.63  1517.42  126.619   11.974  128.256   7.3312 -1.637108 14.04008 
1 1 1   -4    5   22 o  190.906   9.4324 30612.53  2918.08 28612.45  4266.75 32370.11  3999.74  179.547   14.796  193.067   12.858 -13.51999 19.60209 
1 1 1   -4    5   23 o   18.632   7.5771  127.776  358.746  152.732  486.668   98.078  530.899   21.340   8.7683   21.523   9.0272 -0.1835155 12.58469 
1 1 1   -4    5   24 o   84.923   7.4839  6050.05  1019.41  6414.42  1277.07  5410.13  1692.40   86.714   9.2300   77.086   14.066 9.627136 16.82401 
1 1 1   -4    6    1 o  128.728   9.2456 13605.08  1915.84   0.0000   0.0000 13605.08  1915.84  ?   ?   128.728   9.2456 0.000000 9.245564 
1 1 1   -4    6    2 o  224.941   13.759 41828.57  4991.19   0.0000   0.0000 41828.57  4991.19  ?   ?   224.941   13.759 0.000000 13.75855 
1 1 1   -4    6    3 f  186.420   8.1777 28305.28  2470.46 26647.87  3489.33 29971.13  3498.19  179.948   12.035  191.042   11.350 -11.09398 16.54318 
1 1 1   -4    6    4 o  293.053   11.846 70246.89  5625.68 70246.89  5625.68   0.0000   0.0000  293.053   11.846  ?   ?  0.000000 11.84601 
1 1 1   -4    6    5 f  271.248   16.105 60746.29  7047.38 60746.29  7047.38   0.0000   0.0000  271.248   16.105  ?   ?  0.000000 16.10482 
1 1 1   -4    6    6 o  723.575   23.272 437332.31 27288.64 448009.09 47272.49 431996.31 33419.08  708.977   41.324  713.364   28.909 -4.387207 50.43230 
1 1 1   -4    6    7 o  171.297   7.7434 23858.43  2149.50 25699.38  3049.13 22039.74  3030.64  177.191   10.669  163.904   11.483 13.28680 15.67384 
1 1 1   -4    6    8 o  142.338   9.9628 16597.10  2283.56   0.0000   0.0000 16597.10  2283.56  ?   ?   142.338   9.9628 0.000000 9.962809 
1 1 1   -4    6    9 o  351.545   11.511 101039.60  6557.58 104531.60 11376.01 99301.79  8025.04  353.912   19.916  347.684   14.243 6.228333 24.48520 
1 1 1   -4    6   10 o   69.121   4.0448  3889.37  451.092  3981.51  647.359  3802.41  628.922   69.771   5.7775   68.176   5.7461 1.594673 8.148466 
1 1 1   -4    6   11 o  176.928   7.9509 25514.70  2279.65 26987.38  3252.13 24092.05  3196.41  181.120   11.134  170.977   11.605 10.14334 16.08248 
1 1 1   -4    6   12 f  125.105   5.4232 12727.07  1099.48 12653.35  1940.79 12761.91  1334.23  123.881   9.7463  124.996   6.6104 -1.115196 11.77655 
1 1 1   -4    6   13 o  151.609   7.3913 18781.09  1815.94 20393.50  2555.68 17136.86  2580.77  157.110   10.091  143.645   11.175 13.46547 15.05686 
1 1 1   -4    6   14 o  229.243   9.9730 43407.73  3704.92 45028.18  5226.96 41771.59  5252.22  230.965   14.032  222.006   14.682 8.958740 20.30872 
1 1 1   -4    6   15 o   94.915   4.2493  7330.28  653.599  7529.94  935.170  7139.63  913.856   95.806   6.0546   93.275   6.0791 2.530937 8.579781 
1 1 1   -4    6   16 o   99.438   5.9971  8113.64  961.860  9502.56  1444.22  7006.47  1289.45  107.029   8.3941   91.699   8.7848 15.32921 12.15043 
1 1 1   -4    6   17 o  131.913   9.8282 14579.67  2085.89   0.0000   0.0000 14579.67  2085.89  ?   ?   131.913   9.8282 0.000000 9.828208 
1 1 1   -4    6   18 o   43.781   6.1952  1602.76  427.268  1351.98  861.014  1684.69  492.138   39.722   12.201   44.721   7.0221 -4.998722 14.07714 
1 1 1   -4    6   19 o  111.042   6.8833 10158.23  1232.51 10516.71  1657.62  9715.00  1843.19  112.281   9.1906  107.325   10.742 4.956497 14.13709 
1 1 1   -4    6   20 f   59.037   5.8579  2882.24  553.036  2750.86  795.499  3005.13  769.376   56.916   8.9178   59.750   8.1592 -2.834538 12.08712 
1 1 1   -4    6   21 o   82.104   7.5217  5636.76  989.654  5632.93  1693.04  5638.75  1219.74   79.418   13.647   81.417   9.4186 -1.999641 16.58154 
1 1 1   -4    6   23 o   28.841   9.6200  683.575  527.160  759.765  599.955  425.518  1104.15   30.410   10.262   31.814   13.154 -1.404114 16.68352 
1 1 1   -4    6   24 o   13.481   6.4498 -535.3212  399.399 -816.8439  601.078 -312.7547  534.446   16.383   7.8580   18.053   8.2364 -1.669647 11.38359 
1 1 1   -4    7    1 o  456.862   18.270 172907.41 13526.33 176528.30 19127.13 169285.00 19131.12  455.898   25.997  445.946   26.594 9.952026 37.18998 
1 1 1   -4    7    2 o  253.962   7.3441 52437.26  3022.47 53658.11  4274.94 51217.01  4273.90  256.484   10.285  250.543   10.527 5.941544 14.71714 
1 1 1   -4    7    3 o   85.924   5.2693  6014.37  730.158   0.0000   0.0000  6014.37  730.158  ?   ?    85.924   5.2693 0.000000 5.269259 
1 1 1   -4    7    4 o  394.302   22.783 130078.00 14495.45   0.0000   0.0000 130078.00 14495.45  ?   ?   394.302   22.783 0.000000 22.78252 
1 1 1   -4    7    5 o  270.404   16.061 60320.95  7006.08 60320.95  7006.08   0.0000   0.0000  270.404   16.061  ?   ?  0.000000 16.06054 
1 1 1   -4    7    6 o  228.454   9.4409 42514.67  3495.17 42514.67  3495.17   0.0000   0.0000  228.454   9.4409  ?   ?  0.000000 9.440886 
1 1 1   -4    7    7 o  196.393   8.7102 31404.33  2772.12 33426.92  3913.32 29367.08  3927.47  201.830   12.019  188.945   12.904 12.88451 17.63447 
1 1 1   -4    7    8 o  268.392   7.5263 58598.50  3273.48 58166.16  4630.43 59030.45  4628.38  266.861   10.707  268.853   10.623 -1.992096 15.08311 
1 1 1   -4    7    9 o  154.590   5.2019 19405.38  1303.16 19327.78  1845.68 19482.51  1840.23  154.113   7.3903  154.733   7.3389 -0.6202698 10.41521 
1 1 1   -4    7   10 o   69.432   5.3104  3939.41  592.982  5308.92  904.843  2908.49  785.062   80.456   7.0101   59.131   8.4317 21.32506 10.96513 
1 1 1   -4    7   11 o  201.769   7.3064 33200.59  2388.98 32442.71  4160.24 33573.46  2918.07  197.652   13.062  202.585   8.8886 -4.932343 15.79961 
1 1 1   -4    7   12 o   69.376   4.6346  3929.92  518.055  4166.49  634.991  3459.04  895.870   71.330   5.5368   64.380   8.8187 6.950035 10.41278 
1 1 1   -4    7   13 o   78.763   5.5284  5080.43  701.164  4599.24  959.517  5631.82  1027.12   74.455   8.0823   82.542   7.7702 -8.086578 11.21159 
1 1 1   -4    7   14 o  155.225   5.2592 19648.01  1322.92 19982.01  1878.05 19319.05  1863.81  156.047   7.4267  153.418   7.4967 2.628754 10.55257 
1 1 1   -4    7   15 o   46.409   4.8916  1774.83  362.336  3014.06  797.851  1452.84  406.694   59.892   8.4557   41.699   6.2078 18.19309 10.48976 
1 1 1   -4    7   16 o   91.129   8.3892  6921.28  1224.98   0.0000   0.0000  6921.28  1224.98  ?   ?    91.129   8.3892 0.000000 8.389187 
1 1 1   -4    7   17 o  216.291   6.6416 38478.59  2327.92 37669.46  3292.47 39287.44  3291.89  212.311   9.5696  216.964   9.3627 -4.652817 13.38794 
1 1 1   -4    7   18 o  136.391   10.801 15680.03  2367.79   0.0000   0.0000 15680.03  2367.79  ?   ?   136.391   10.801 0.000000 10.80105 
1 1 1   -4    7   19 o  161.659   6.3001 21422.65  1650.45 23334.92  2056.13 17958.58  2767.39  168.300   7.5389  145.480   11.841 22.82065 14.03746 
1 1 1   -4    7   20 o   80.135   6.0435  5311.72  779.039  5352.88  1560.54  5298.06  899.084   77.815   12.822   79.747   7.0291 -1.931671 14.62229 
1 1 1   -4    7   21 o   92.807   7.4650  7197.67  1113.21  6642.32  1871.05  7501.97  1385.02   86.044   13.892   94.033   9.2072 -7.988792 16.66602 
1 1 1   -4    7   22 o   61.702   10.469  3369.48  1009.42  3905.92  1657.85  3053.44  1272.49   63.286   16.120   56.996   13.901 6.290283 21.28657 
1 1 1   -4    7   23 o   35.879   10.697  1127.50  668.814  1230.07  778.963  839.788  1304.61   37.476   11.620   36.832   14.630 0.6432037 18.68373 
1 1 1   -4    8    1 o  408.310   13.270 136400.09  8780.52 139152.00 10753.73 130895.70 15208.80  411.463   16.128  395.101   23.866 16.36139 28.80405 
1 1 1   -4    8    2 o  219.707   7.6875 39241.11  2737.07 39397.81  3351.64 38927.38  4742.35  219.967   9.4025  217.677   13.511 2.289597 16.46036 
1 1 1   -4    8    3 o  424.769   16.966 148589.91 11678.45 145966.09 16518.99 151211.59 16512.64  416.686   24.572  424.416   24.108 -7.729736 34.42382 
1 1 1   -4    8    4 o  375.622   21.758 117883.30 13187.70   0.0000   0.0000 117883.30 13187.70  ?   ?   375.622   21.758 0.000000 21.75837 
1 1 1   -4    8    5 o  586.276   23.442 288076.91 22271.92   0.0000   0.0000 288076.91 22271.92  ?   ?   586.276   23.442 0.000000 23.44224 
1 1 1   -4    8    6 o  210.049   9.1620 35949.71  3118.64 37172.88  4399.88 34714.73  4421.06  212.651   12.828  205.348   13.358 7.302383 18.52015 
1 1 1   -4    8    7 o  268.970   11.155 59155.49  4862.32 59155.49  4862.32   0.0000   0.0000  268.970   11.155  ?   ?  0.000000 11.15536 
1 1 1   -4    8    8 o  318.613   13.058 83422.59  6741.95 83422.59  6741.95   0.0000   0.0000  318.613   13.058  ?   ?  0.000000 13.05768 
1 1 1   -4    8    9 o  453.238   18.450 172153.41 13551.46 165097.00 19173.91 179196.09 19155.41  434.639   27.362  454.317   26.128 -19.67770 37.83337 
1 1 1   -4    8   10 o  152.449   7.3736 18960.50  1821.62 18636.90  2597.23 19273.81  2555.61  150.202   10.741  152.855   10.379 -2.652588 14.93618 
1 1 1   -4    8   11 o  101.174   4.2405  8317.31  695.247  8446.39  987.423  8190.40  979.086  101.636   6.0220  100.072   6.0661 1.564102 8.547603 
1 1 1   -4    8   12 o   63.256   5.5214  3285.69  560.321  3223.02  752.263  3363.79  839.765   62.273   7.6129   63.477   8.3676 -1.204418 11.31252 
1 1 1   -4    8   13 o   18.840   5.8084  289.217  194.937  332.349  275.396  245.906  275.969   20.763   6.9532   19.077   6.9206 1.686066 9.810256 
1 1 1   -4    8   14 o  236.017   8.3701 45944.88  3201.31 46147.08  5581.40 45845.75  3908.05  231.714   14.944  234.717   10.274 -3.002182 18.13496 
1 1 1   -4    8   16 o   71.096   4.2344  4135.16  485.648  4205.48  698.792  4069.46  675.422   71.337   6.1035   70.190   5.9956 1.147163 8.555651 
1 1 1   -4    8   17 o  139.751   7.4316 16145.95  1676.99 17093.98  2319.95 15108.50  2426.90  142.624   10.103  133.429   11.331 9.195099 15.18102 
1 1 1   -4    8   18 o  276.206   9.4948 63417.95  4249.85 64002.55  7429.30 63133.60  5181.31  269.538   17.097  273.819   11.677 -4.280701 20.70415 
1 1 1   -4    8   19 o  185.319   6.1287 28241.75  1840.55 28191.73  2622.65 28290.28  2583.66  183.723   8.8089  184.137   8.6584 -0.4140167 12.35167 
1 1 1   -4    8   20 o  125.267   7.6056 13084.86  1536.62 13089.03  2378.13 13081.86  2013.35  122.682   12.120  123.925   10.114 -1.243423 15.78571 
1 1 1   -4    8   21 o  133.977   6.4535 14911.63  1401.14 14274.67  2634.90 15162.76  1654.45  125.859   13.111  134.247   7.6365 -8.387848 15.17302 
1 1 1   -4    8   22 o   64.943   7.7659  3577.97  801.082  3658.31  991.538  3426.95  1359.39   64.884   9.7301   60.692   14.092 4.191914 17.12485 
1 1 1   -4    9    1 o  181.627   5.6096 26778.09  1651.07 26062.82  2333.15 27495.58  2336.78  179.012   8.0427  183.884   7.8418 -4.871582 11.23300 
1 1 1   -4    9    2 o  154.151   7.3129 19315.82  1826.81 16615.63  2586.27 22004.50  2580.75  142.214   11.316  164.040   9.7521 -21.82631 14.93819 
1 1 1   -4    9    3 o  404.511   23.461 137589.80 15313.19 137589.80 15313.19   0.0000   0.0000  404.511   23.461  ?   ?  0.000000 23.46112 
1 1 1   -4    9    4 o   97.640   4.7511  7736.33  751.762  8112.21  909.300  6924.56  1336.29   99.795   5.6458   91.748   9.1081 8.046677 10.71599 
1 1 1   -4    9    5 o  282.319   16.778 66107.34  7641.66   0.0000   0.0000 66107.34  7641.66  ?   ?   282.319   16.778 0.000000 16.77835 
1 1 1   -4    9    6 o  270.020   11.290 59675.89  4940.36   0.0000   0.0000 59675.89  4940.36  ?   ?   270.020   11.290 0.000000 11.29035 
1 1 1   -4    9    7 o  339.583   13.844 95069.97  7618.28   0.0000   0.0000 95069.97  7618.28  ?   ?   339.583   13.844 0.000000 13.84378 
1 1 1   -4    9   10 o  166.010   6.4036 22481.14  1722.71 22123.63  2113.75 23188.36  2972.95  164.389   7.9346  167.156   11.037 -2.767471 13.59331 
1 1 1   -4    9   11 o  197.754   12.838 32864.72  4091.83   0.0000   0.0000 32864.72  4091.83  ?   ?   197.754   12.838 0.000000 12.83784 
1 1 1   -4    9   12 o   31.653   5.0651  836.834  251.052  829.898  359.107  843.466  351.111   31.196   7.2425   31.469   7.0589 -0.2724342 10.11348 
1 1 1   -4    9   13 o   91.560   6.2049  6891.07  915.213  6031.66  1348.47  7625.07  1246.19   84.636   10.027   95.870   8.0970 -11.23399 12.88774 
1 1 1   -4    9   14 o  139.018   7.0782 15928.04  1589.31 16733.74  2305.92 15198.96  2193.55  141.268   10.140  134.607   10.130 6.661148 14.33336 
1 1 1   -4    9   15 o   87.914   4.2538  6301.59  606.026  6508.14  871.226  6107.95  843.545   88.854   6.0873   86.066   6.0874 2.787865 8.608835 
1 1 1   -4    9   16 o   23.327   8.8260  333.000  457.470  227.008  555.585  556.169  806.174   23.552   9.4819   30.355   11.661 -6.803560 15.02944 
1 1 1   -4    9   17 o   85.050   7.0230  5983.81  959.288  3916.44  1521.63  7347.45  1235.81   66.359   14.551   93.975   8.1970 -27.61594 16.70078 
1 1 1   -4    9   18 f  126.124   6.2104 13078.13  1269.32 11984.80  2357.33 13524.56  1506.34  117.595   12.565  127.709   7.3089 -10.11363 14.53579 
1 1 1   -4    9   19 o  209.861   14.241 39103.98  4814.50   0.0000   0.0000 39103.98  4814.50  ?   ?   209.861   14.241 0.000000 14.24108 
1 1 1   -4    9   20 o   42.017   7.4427  1514.72  488.225  1509.22  750.625  1518.75  642.765   41.049   11.043   41.429   9.7382 -0.3803596 14.72322 
1 1 1   -4    9   21 o   32.249   13.141  529.088  1081.91   0.0000   0.0000  529.088  1081.91  ?   ?    32.249   13.141 0.000000 13.14146 
1 1 1   -4    9   22 o   77.999   7.1728  5115.85  896.478  5138.85  2048.21  5110.40  997.055   72.126   17.664   77.598   8.0458 -5.471817 19.41030 
1 1 1   -4   10    1 o  237.687   10.104 46083.90  3892.02 41675.89  5507.17 50482.23  5501.12  224.592   15.221  247.697   13.759 -23.10576 20.51823 
1 1 1   -4   10    2 o  265.650   11.110 57670.40  4782.67 53901.62  6768.25 61429.10  6759.19  255.031   16.465  272.707   15.357 -17.67580 22.51513 
1 1 1   -4   10    3 o   35.057   4.7257  1015.46  261.631  961.853  361.911  1074.15  378.660   33.791   6.8438   35.763   6.7819 -1.971970 9.634881 
1 1 1   -4   10    4 o  108.425   8.7093  9644.07  1517.36  9644.07  1517.36   0.0000   0.0000  108.425   8.7093  ?   ?  0.000000 8.709347 
1 1 1   -4   10    5 o   90.517   4.5641  6668.01  667.326  6174.35  807.835  7728.65  1184.10   86.974   5.7643   97.122   7.5835 -10.14841 9.525614 
1 1 1   -4   10    6 o  368.296   10.511 111191.80  6273.37 113078.60  8872.33 109305.40  8871.44  369.300   14.825  362.941   15.083 6.358795 21.14947 
1 1 1   -4   10    7 o  176.046   11.515 25636.18  3266.86   0.0000   0.0000 25636.18  3266.86  ?   ?   176.046   11.515 0.000000 11.51455 
1 1 1   -4   10    8 o  275.246   16.744 64179.02  7433.10   0.0000   0.0000 64179.02  7433.10  ?   ?   275.246   16.744 0.000000 16.74409 
1 1 1   -4   10    9 o   50.279   5.8819  2088.69  470.195  2116.67  614.615  2049.20  730.112   50.264   7.7982   49.087   9.5220 1.176914 12.30776 
1 1 1   -4   10   10 o   17.238   7.0217   93.191  308.724   93.191  308.724   0.0000   0.0000   17.238   7.0217  ?   ?  0.000000 7.021745 
1 1 1   -4   10   11 o   41.271   10.761  1471.43  727.097  1471.43  727.097   0.0000   0.0000   41.271   10.761  ?   ?  0.000000 10.76067 
1 1 1   -4   10   12 o  128.445   4.8020 13449.85  999.529 13489.50  1418.74 13410.78  1408.41  128.051   6.8619  127.685   6.8314 0.3666611 9.682682 
1 1 1   -4   10   13 o  157.079   10.938 20802.88  2766.90   0.0000   0.0000 20802.88  2766.90  ?   ?   157.079   10.938 0.000000 10.93800 
1 1 1   -4   10   14 f  211.757   6.4859 36873.73  2225.68 37005.09  3152.12 36743.12  3143.08  210.552   9.2382  209.801   9.2447 0.7509308 13.06937 
1 1 1   -4   10   15 o  122.415   6.7903 12366.90  1341.75 11897.83  1833.91 12907.21  1968.26  118.996   9.5916  123.831   9.8909 -4.835205 13.77783 
1 1 1   -4   10   17 o  100.653   5.5124  8326.71  895.722  8085.45  1123.54  8747.48  1483.78   98.730   7.0691  101.968   9.0743 -3.237968 11.50284 
1 1 1   -4   10   18 o   30.169   10.885  677.064  681.338   0.0000   0.0000  677.064  681.338  ?   ?    30.169   10.885 0.000000 10.88488 
1 1 1   -4   10   19 o  158.762   8.3347 21247.52  2136.84 21803.93  3192.95 20796.17  2875.79  156.947   12.662  154.319   11.584 2.628296 17.16135 
1 1 1   -4   10   20 o   91.367   11.656  7465.89  1686.50   0.0000   0.0000  7465.89  1686.50  ?   ?    91.367   11.656 0.000000 11.65599 
1 1 1   -4   10   21 o   87.032   6.5254  6322.48  913.622  9446.78  2103.06  5595.68  1014.34  102.503   12.950   81.340   7.7906 21.16283 15.11252 
1 1 1   -4   11    1 f  260.069   7.6472 55063.89  3222.89 55550.87  4557.64 54576.81  4558.07  260.605   10.792  258.288   10.890 2.317017 15.33152 
1 1 1   -4   11    2 o  367.127   12.118 110617.40  7209.47 115303.20  8828.69 101239.10 12490.20  373.760   14.576  345.288   22.444 28.47211 26.76176 
1 1 1   -4   11    3 o  131.296   6.8059 14067.98  1443.11 14478.49  2018.03 13638.36  2064.49  132.772   9.4407  128.740   9.9735 4.032135 13.73309 
1 1 1   -4   11    4 o  167.469   5.4790 22799.98  1486.92 21365.30  2097.01 24250.67  2108.68  161.811   7.9972  172.458   7.5452 -10.64694 10.99475 
1 1 1   -4   11    5 o   77.833   4.7026  4940.25  590.358  5138.21  714.405  4513.96  1048.34   79.280   5.5966   73.738   8.9570 5.541481 10.56172 
1 1 1   -4   11    6 o  136.047   6.9748 15143.06  1532.54 13678.03  2181.68 16570.21  2153.28  128.461   10.574  141.781   9.4256 -13.31952 14.16509 
1 1 1   -4   11    7 o   94.883   8.6192  7445.68  1310.82  7445.68  1310.82   0.0000   0.0000   94.883   8.6192  ?   ?  0.000000 8.619165 
1 1 1   -4   11    8 o  186.431   6.9283 28434.75  2093.15 26207.69  3630.85 29543.32  2561.66  176.545   12.777  189.623   8.3363 -13.07840 15.25635 
1 1 1   -4   11    9 o   73.122   8.7989  4470.01  1021.70   0.0000   0.0000  4470.01  1021.70  ?   ?    73.122   8.7989 0.000000 8.798856 
1 1 1   -4   11   10 o   52.112   5.9027  2247.70  489.687   0.0000   0.0000  2247.70  489.687  ?   ?    52.112   5.9027 0.000000 5.902675 
1 1 1   -4   11   11 o   40.401   6.8577  1375.36  432.924  1375.36  432.924   0.0000   0.0000   40.401   6.8577  ?   ?  0.000000 6.857690 
1 1 1   -4   11   12 o   28.758   10.722  546.168  669.917  546.168  669.917   0.0000   0.0000   28.758   10.722  ?   ?  0.000000 10.72197 
1 1 1   -4   11   13 o   38.410   6.1817  1241.25  371.726  1170.32  539.278  1305.46  513.099   36.748   9.1028   38.936   8.3802 -2.187374 12.37293 
1 1 1   -4   11   14 o  207.801   9.2998 35987.00  3131.68 34871.35  4382.41 37151.24  4476.84  201.097   13.526  207.732   13.370 -6.635208 19.01886 
1 1 1   -4   11   16 o   33.568   7.5490  968.725  400.687  897.097  567.305  1040.03  566.010   32.510   9.8879   34.681   9.6945 -2.171059 13.84751 
1 1 1   -4   11   17 o  130.497   7.6083 14222.79  1601.97 14226.85  2443.09 14219.73  2121.79  127.797   11.935  128.947   10.238 -1.150017 15.72460 
1 1 1   -4   11   18 o   41.522   10.106  1529.93  673.554  1331.93  1310.83  1600.97  785.132   40.712   15.034   42.247   11.263 -1.535240 18.78462 
1 1 1   -4   11   19 o   93.303   9.1990  7526.04  1372.79  7526.04  1372.79   0.0000   0.0000   93.303   9.1990  ?   ?  0.000000 9.198981 
1 1 1   -4   11   20 o   65.410   7.9908  3644.75  829.394  3141.10  974.788  4965.53  1578.54   59.634   10.469   73.394   13.778 -13.75996 17.30418 
1 1 1   -4   12    1 o   45.122   7.2081  1700.31  509.332  2054.09  664.869  1197.79  792.409   49.440   8.6114   38.121   11.704 11.31953 14.53048 
1 1 1   -4   12    2 o  190.579   8.5798 29700.58  2649.75 30258.34  3729.86 29132.25  3765.02  191.135   12.104  187.407   12.468 3.728027 17.37748 
1 1 1   -4   12    3 o  141.833   4.9394 16354.79  1135.29 16534.86  1610.71 16177.02  1600.43  142.373   6.9813  140.820   7.0132 1.553329 9.895590 
1 1 1   -4   12    4 o  119.965   4.4966 11697.41  874.163 11717.96  1233.82 11676.71  1238.70  119.714   6.3829  119.497   6.4202 0.2177658 9.053221 
1 1 1   -4   12    5 o   76.711   5.7430  4821.99  708.747  4149.38  1020.56  5448.56  985.021   70.483   9.1510   81.255   7.5677 -10.77169 11.87479 
1 1 1   -4   12    6 o   56.258   8.6427  2660.20  762.724  2660.20  762.724   0.0000   0.0000   56.258   8.6427  ?   ?  0.000000 8.642694 
1 1 1   -4   12    7 o   53.447   5.0185  2347.98  429.578  2371.10  510.214  2291.67  796.182   53.554   5.9812   51.806   9.8436 1.748272 11.51826 
1 1 1   -4   12    8 o   58.130   6.1765  2794.29  572.922  3243.40  766.582  2226.00  862.308   62.344   7.7553   50.769   10.812 11.57452 13.30610 
1 1 1   -4   12    9 o   54.420   4.6565  2430.78  406.693  2362.42  518.081  2540.53  656.488   53.397   6.0965   55.090   7.5523 -1.693237 9.705917 
1 1 1   -4   12   10 o  180.471   12.043 27620.36  3501.79   0.0000   0.0000 27620.36  3501.79  ?   ?   180.471   12.043 0.000000 12.04283 
1 1 1   -4   12   11 o   46.725   8.3232  1861.01  607.116   0.0000   0.0000  1861.01  607.116  ?   ?    46.725   8.3232 0.000000 8.323215 
1 1 1   -4   12   12 o   81.511   8.6039  5584.13  1119.33  5584.13  1119.33   0.0000   0.0000   81.511   8.6039  ?   ?  0.000000 8.603930 
1 1 1   -4   12   13 o   21.355   8.4147  220.697  428.373  220.697  428.373   0.0000   0.0000   21.355   8.4147  ?   ?  0.000000 8.414744 
1 1 1   -4   12   14 o  201.420   13.362 34811.71  4336.58 34811.71  4336.58   0.0000   0.0000  201.420   13.362  ?   ?  0.000000 13.36168 
1 1 1   -4   12   15 o   96.737   5.0024  7681.22  781.519  7471.35  1111.11  7886.70  1099.45   94.720   7.2948   97.430   7.0104 -2.710358 10.11728 
1 1 1   -4   12   16 o   49.751   6.1703  2071.48  486.788  1949.40  704.472  2183.03  673.422   47.269   9.5257   50.403   8.5502 -3.133942 12.80023 
1 1 1   -4   12   17 o  117.125   7.5419 11517.82  1423.86 11485.71  2241.09 11539.55  1843.84  113.723   12.360  115.783   9.9229 -2.059853 15.85003 
1 1 1   -4   12   18 o   54.377   6.1035  2486.81  528.550  2261.32  738.640  2723.43  756.650   50.620   9.3488   55.983   8.6167 -5.363098 12.71411 
1 1 1   -4   12   19 o   97.176   7.8250  7980.42  1221.81  7634.75  1528.00  8593.31  2034.62   93.695   10.230   97.337   13.243 -3.642525 16.73361 
1 1 1   -4   13    1 o  107.972   5.3567  9489.56  937.277 10643.39  1611.40  8899.59  1152.24  113.574   8.8245  104.189   6.8629 9.385452 11.17906 
1 1 1   -4   13    2 o  163.359   5.3989 21732.55  1429.23 22840.53  2023.33 20629.14  2019.16  167.085   7.4726  158.712   7.8506 8.373657 10.83848 
1 1 1   -4   13    3 o   80.226   4.2549  5247.65  551.195  5523.57  787.774  4983.01  771.495   82.075   5.9637   77.901   6.1616 4.173645 8.575008 
1 1 1   -4   13    4 o  308.827   12.846 79953.09  6428.83 81575.27  9111.74 78345.07  9071.88  306.112   18.454  299.606   18.780 6.505890 26.32960 
1 1 1   -4   13    5 o  219.184   7.5412 39436.24  2678.58 40730.14  3290.21 36893.33  4612.53  222.077   9.1425  208.513   13.727 13.56421 16.49313 
1 1 1   -4   13    6 o   31.183   5.5584  817.313  270.582  768.025  376.053  870.224  389.629   30.003   7.6968   31.914   7.6361 -1.910816 10.84205 
1 1 1   -4   13    7 o   71.763   6.2421  4246.21  718.690  4539.75  955.631  3864.01  1090.42   73.795   8.1258   67.418   10.308 6.376320 13.12580 
1 1 1   -4   13    8 o   73.121   4.6934  4376.97  553.198  4148.12  693.736  4776.62  916.762   70.923   6.0953   75.807   7.5636 -4.884171 9.713894 
1 1 1   -4   13    9 o   66.846   8.4112  3757.05  890.984  3757.05  890.984   0.0000   0.0000   66.846   8.4112  ?   ?  0.000000 8.411243 
1 1 1   -4   13   10 o  121.850   6.7244 12263.11  1322.67 11791.72  1905.10 12701.78  1837.80  118.108   10.049  122.974   9.2907 -4.865143 13.68581 
1 1 1   -4   13   11 o  188.162   8.8173 29458.80  2688.58 26814.04  3827.24 32035.50  3777.68  176.013   13.521  193.677   12.097 -17.66417 18.14268 
1 1 1   -4   13   12 o   56.270   13.614  2810.24  1227.94   0.0000   0.0000  2810.24  1227.94  ?   ?    56.270   13.614 0.000000 13.61389 
1 1 1   -4   13   13 o  141.115   12.248 17058.57  2773.03   0.0000   0.0000 17058.57  2773.03  ?   ?   141.115   12.248 0.000000 12.24772 
1 1 1   -4   13   14 o  128.352   7.3983 13723.07  1532.31 13723.07  1532.31   0.0000   0.0000  128.352   7.3983  ?   ?  0.000000 7.398292 
1 1 1   -4   13   15 o   72.253   14.233  4764.50  1607.28  4764.50  1607.28   0.0000   0.0000   72.253   14.233  ?   ?  0.000000 14.23347 
1 1 1   -4   13   16 o   91.943   7.3750  7118.99  1089.60  7046.12  1804.28  7160.82  1367.03   88.122   13.027   91.170   9.3869 -3.047478 16.05692 
1 1 1   -4   13   17 o   49.862   6.4117  2103.26  506.073  2172.74  730.761  2039.22  701.524   49.562   9.4433   48.015   9.3523 1.547623 13.29060 
1 1 1   -4   13   18 o   93.318   7.8132  7367.08  1170.67  6307.57  1434.22  9482.11  2026.38   84.770   10.677  102.866   12.407 -18.09526 16.36840 
1 1 1   -4   14    1 o   79.748   4.4181  5190.20  568.736  5410.18  807.281  4973.44  801.380   81.152   6.1852   77.746   6.4181 3.405838 8.913389 
1 1 1   -4   14    2 o   29.566   7.3144  744.972  348.527  822.544  718.120  721.070  398.622   32.703   11.226   29.188   8.1274 3.515774 13.85917 
1 1 1   -4   14    3 o   31.649   7.8363  855.662  399.787  873.940  728.451  847.784  478.247   33.398   11.308   31.622   8.9366 1.775393 14.41291 
1 1 1   -4   14    4 o  226.727   8.0439 42321.27  2955.45 41420.54  3628.75 44096.00  5093.62  223.324   10.027  227.538   13.880 -4.213440 17.12311 
1 1 1   -4   14    5 o  111.486   6.7117 10225.33  1206.92 11171.93  1668.82  9187.28  1747.58  115.885   8.9559  104.518   10.458 11.36697 13.76888 
1 1 1   -4   14    6 o  230.014   10.127 44129.23  3774.69 44653.30  5314.22 43595.58  5362.55  227.629   14.482  224.595   14.817 3.033447 20.71869 
1 1 1   -4   14    7 o  151.002   5.3024 18641.71  1297.51 17264.93  1825.70 20046.77  1844.35  144.359   7.8336  155.967   7.2972 -11.60872 10.70576 
1 1 1   -4   14    8 o   87.484   5.1351  6280.60  724.817  6066.56  850.017  6850.94  1387.51   85.738   6.1589   90.000   9.6648 -4.262558 11.46036 
1 1 1   -4   14    9 o  146.552   7.3956 17780.15  1750.71 17729.06  2514.78 17828.19  2438.74  144.619   10.809  145.243   10.431 -0.6242676 15.02085 
1 1 1   -4   14   10 o  121.234   5.6762 12027.28  1115.15 12466.56  1345.93 11065.46  1991.57  122.992   6.7791  114.333   10.880 8.658546 12.81934 
1 1 1   -4   14   11 f  153.072   7.9811 19407.39  1972.91 19915.63  2716.39 18839.98  2870.18  153.596   10.986  148.795   12.005 4.801361 16.27324 
1 1 1   -4   14   12 o  184.776   8.9746 28541.00  2687.31 31472.44  3749.91 25446.10  3853.05  191.277   12.161  170.238   14.093 21.03925 18.61477 
1 1 1   -4   14   13 o   20.717   8.4186  160.833  442.420  489.642  1289.50  116.965  471.010   34.368   14.213   20.730   8.5827 13.63835 16.60321 
1 1 1   -4   14   14 o   38.305   9.6962  1292.32  602.435   0.0000   0.0000  1292.32  602.435  ?   ?    38.305   9.6962 0.000000 9.696173 
1 1 1   -4   14   15 o   74.126   9.5218  4790.68  1117.35   0.0000   0.0000  4790.68  1117.35  ?   ?    74.126   9.5218 0.000000 9.521801 
1 1 1   -4   14   16 o   97.957   7.6017  8115.91  1197.26  8115.91  1197.26   0.0000   0.0000   97.957   7.6017  ?   ?  0.000000 7.601736 
1 1 1   -4   15    1 o   45.924   7.0293  1767.82  506.479  1481.08  844.467  1928.91  632.958   41.518   11.923   47.691   8.5017 -6.173363 14.64381 
1 1 1   -4   15    2 o   66.185   10.214  3722.34  1060.21  3722.34  1060.21   0.0000   0.0000   66.185   10.214  ?   ?  0.000000 10.21358 
1 1 1   -4   15    3 o   67.065   4.7276  3684.81  510.504  3408.61  723.831  3958.17  720.109   64.039   7.0941   69.194   6.4981 -5.155930 9.620399 
1 1 1   -4   15    4 o   98.055   6.9237  7940.84  1093.11  8979.87  1466.67  6642.52  1639.50  103.718   8.8095   88.035   11.788 15.68328 14.71623 
1 1 1   -4   15    5 o  136.503   10.330 15709.02  2268.19 15709.02  2268.19   0.0000   0.0000  136.503   10.330  ?   ?  0.000000 10.33022 
1 1 1   -4   15    6 o   35.839   6.4270  1086.55  359.557  1014.61  550.567  1140.05  474.787   34.321   9.5498   36.384   8.2434 -2.062996 12.61554 
1 1 1   -4   15    7 o   37.582   9.3351  1223.23  565.976  1223.23  565.976   0.0000   0.0000   37.582   9.3351  ?   ?  0.000000 9.335066 
1 1 1   -4   15    8 o  119.883   6.6754 11837.25  1291.72 13775.01  1954.61 10334.80  1721.12  128.336   9.4652  110.993   9.6653 17.34264 13.52807 
1 1 1   -4   15    9 o   74.120   8.0990  4589.76  956.965  5445.70  1228.03  3266.27  1527.02   80.343   9.6235   60.221   15.542 20.12239 18.28049 
1 1 1   -4   15   10 o   57.905   16.508  3075.76  1624.58   0.0000   0.0000  3075.76  1624.58  ?   ?    57.905   16.508 0.000000 16.50826 
1 1 1   -4   15   11 o   65.605   5.4106  3557.83  570.095  3852.43  989.503  3411.46  697.492   67.033   9.3648   63.852   6.8476 3.180565 11.60128 
1 1 1   -4   15   12 f   19.480   7.7983  164.683  373.480  218.099  575.852  125.899  490.675   23.611   9.6007   21.190   8.7656 2.421085 13.00038 
1 1 1   -4   15   13 o   58.504   8.2095  2930.51  756.898  4156.49  1511.58  2520.26  874.418   66.718   14.403   53.305   10.496 13.41268 17.82162 
1 1 1   -4   15   14 f   39.211   15.470  1149.12  1449.48  1149.12  1449.48   0.0000   0.0000   39.211   15.470  ?   ?  0.000000 15.46994 
1 1 1   -4   15   15 o   22.585   9.7735 -14.4796  657.696   0.0000   0.0000 -14.4796  657.696  ?   ?    22.585   9.7735 0.000000 9.773494 
1 1 1   -4   16    1 o   56.212   6.7901  2632.56  606.000  2499.21  985.253  2713.72  768.575   53.462   11.697   56.619   8.6511 -3.157566 14.54893 
1 1 1   -4   16    2 o   53.078   5.3506  2326.72  453.953  2457.53  660.015  2209.28  625.359   54.026   7.7615   51.166   7.7878 2.860085 10.99506 
1 1 1   -4   16    3 o   39.239   10.206  1337.95  655.106  1493.88  788.071  989.211  1178.55   41.385   11.391   37.821   14.198 3.563854 18.20249 
1 1 1   -4   16    4 o  121.774   4.8818 12108.82  963.360 12332.43  1358.83 11882.84  1365.99  122.243   6.8875  119.932   7.0596 2.311211 9.862790 
1 1 1   -4   16    5 o   69.765   4.9488  3992.34  555.862  4179.45  801.340  3818.81  771.711   70.954   7.0631   67.777   7.1332 3.176765 10.03845 
1 1 1   -4   16    6 o   76.593   8.4061  4904.40  1026.23  5944.91  1359.37  3525.58  1564.82   83.843   10.216   62.658   15.497 21.18446 18.56160 
1 1 1   -4   16    7 o  165.050   7.4899 22446.03  2003.30 27769.25  2972.15 18014.26  2711.89  182.086   10.112  145.788   11.574 36.29745 15.36928 
1 1 1   -4   16    8 o  104.576   5.3049  8974.46  896.077  9467.89  1307.44  8537.36  1230.55  106.722   7.6096  101.337   7.5474 5.384987 10.71774 
1 1 1   -4   16    9 o  105.554   7.8060  9324.11  1325.77  9125.23  1734.19  9603.81  2056.64  103.101   10.527  104.722   12.357 -1.621399 16.23312 
1 1 1   -4   16   10 o   44.492   12.375  1775.93  924.716  2018.77  1181.62  1392.19  1485.38   47.180   14.253   42.463   15.939 4.717087 21.38206 
1 1 1   -4   16   11 o   48.072   9.4553  2021.99  710.341  2090.84  792.672  1741.26  1600.66   48.587   10.382   45.330   16.633 3.257416 19.60747 
1 1 1   -4   16   12 o   25.886   10.403  337.946  667.399  160.468  1251.45  408.484  788.957   31.210   13.494   28.036   11.295 3.174721 17.59722 
1 1 1   -4   16   13 o   66.924   6.2104  3752.75  665.859  3599.94  906.792  3931.55  980.901   64.435   8.9238   67.226   9.2489 -2.790840 12.85205 
1 1 1   -4   16   14 o  123.303   8.9875 13004.48  1783.48 12658.55  2588.50 13317.12  2460.80  117.556   13.854  121.732   12.659 -4.176064 18.76673 
1 1 1   -4   17    1 o   96.357   8.4813  7727.90  1310.84  8855.71  1670.97  5923.21  2113.74  102.624   10.182   81.222   16.619 21.40132 19.49023 
1 1 1   -4   17    2 o   98.947   10.401  8246.69  1642.86  8246.69  1642.86   0.0000   0.0000   98.947   10.401  ?   ?  0.000000 10.40146 
1 1 1   -4   17    4 o  189.410   6.4726 29418.80  1986.72 34178.46  2488.30 21049.19  3299.66  203.727   7.5370  156.893   13.098 46.83388 15.11154 
1 1 1   -4   17    5 o   73.328   7.2402  4472.66  849.115  2754.91  1434.48  5399.16  1053.51   55.278   15.427   80.353   8.2057 -25.07485 17.47328 
1 1 1   -4   17    6 o   48.792   12.998  2131.53  1046.17  2131.53  1046.17   0.0000   0.0000   48.792   12.998  ?   ?  0.000000 12.99771 
1 1 1   -4   17    7 o   81.415   9.7841  5676.93  1265.02  5555.87  1481.45  6002.83  2430.75   79.565   11.851   78.248   19.292 1.317505 22.64123 
1 1 1   -4   17    8 o   33.034   12.777  692.451  972.890  758.118  1101.65  459.760  2073.77   34.759   13.554   40.815   17.506 -6.056305 22.13961 
1 1 1   -4   17    9 o   29.382   8.7954  739.283  451.497  411.052  793.482  896.436  549.045   28.411   11.369   32.227   9.7109 -3.815779 14.95185 
1 1 1   -4   17   10 o   88.150   7.2293  6558.11  1023.62  6800.87  1200.35  5910.96  1959.86   89.162   8.4068   77.952   16.049 11.21039 18.11784 
1 1 1   -4   17   11 o   31.343   14.286 -511.9846  1603.09 -511.9846  1603.09   0.0000   0.0000   31.343   14.286  ?   ?  0.000000 14.28618 
1 1 1   -4   17   12 o   22.936   10.718 -795.9147  987.047 -795.9147  987.047   0.0000   0.0000   22.936   10.718  ?   ?  0.000000 10.71775 
1 1 1   -4   18    1 o  111.222   6.1783 10173.25  1109.17  9024.29  1438.24 11859.52  1742.38  104.002   8.6111  119.128   9.0942 -15.12638 12.52422 
1 1 1   -4   18    2 o   42.240   8.5394  1533.04  564.428  714.679  847.017  2186.69  756.991   32.349   12.057   50.358   9.6271 -18.00837 15.42903 
1 1 1   -4   18    3 o   98.129   5.7431  7931.75  909.297  7573.13  1188.11  8438.79  1412.75   95.235   7.7660  100.158   8.7931 -4.923088 11.73155 
1 1 1   -4   18    4 o   95.050   6.7402  7501.92  1031.47  7498.70  1614.52  7504.14  1340.76   93.266   10.887   94.237   8.8844 -0.9713135 14.05218 
1 1 1   -4   18    5 o  114.868   6.0845 10895.75  1128.58 12757.79  1983.18 10003.92  1372.49  122.385   10.089  109.395   7.7930 12.99010 12.74858 
1 1 1   -4   18    6 o   84.150   11.192  6164.76  1488.31  6345.90  1765.55  5719.98  2766.59   84.202   13.387   74.587   21.628 9.615112 25.43596 
1 1 1   -4   18    7 o   81.737   10.905  5856.71  1408.45  5544.00  1644.52  6717.43  2728.33   77.991   13.501   80.261   20.805 -2.269341 24.80138 
1 1 1   -4   18    8 o  146.899   6.2247 17949.67  1481.81 17448.19  2065.19 18481.81  2127.38  142.616   8.9817  146.787   8.9866 -4.171677 12.70557 
1 1 1   -4   18    9 f   74.096   6.8905  4624.05  817.893  4230.80  1209.05  4955.84  1110.57   68.763   11.238   75.622   9.2555 -6.859100 14.55896 
1 1 1   -4   19    1 o   43.604   9.3018  1650.89  637.228  1562.19  1345.84  1676.53  723.461   43.523   15.342   43.708   10.370 -0.1854095 18.51780 
1 1 1   -4   19    2 o  129.404   7.3856 13929.09  1542.36 14125.51  2318.87 13773.24  2065.50  128.151   11.281  127.262   10.098 0.8885956 15.14060 
1 1 1   -4   19    3 o   94.363   9.0521  7557.97  1367.24   0.0000   0.0000  7557.97  1367.24  ?   ?    94.363   9.0521 0.000000 9.052071 
1 1 1   -4   19    4 o   70.297   7.7333  4181.22  866.400  4297.57  951.472  3616.47  2096.24   71.001   8.4344   60.106   19.123 10.89565 20.90064 
1 1 1   -4   19    5 f   52.568   12.744  2559.21  1074.33  2523.26  1157.40  2782.98  2887.91   51.836   13.606   54.212   21.691 -2.376053 25.60518 
1 1 1   -4   19    6 o   47.213   7.2138  1906.19  534.407  1920.54  837.552  1896.33  694.047   45.927   11.325   46.251   9.5753 -0.3249054 14.83034 
1 1 1   -4   19    7 o   68.207   7.5983  3941.15  825.580  3499.24  1281.11  4255.01  1079.66   61.654   13.219   69.946   9.7937 -8.291908 16.45192 
1 1 1   -4   19    8 f  140.886   7.1935 16617.48  1636.86 19556.85  2943.43 15301.48  1969.49  148.384   12.353  133.869   9.1331 14.51500 15.36267 
1 1 1   -4   20    1 o   89.355   7.0441  6699.23  1011.73  7673.75  1667.26  6131.21  1272.88   93.323   11.251   84.302   9.4820 9.020859 14.71401 
1 1 1   -4   20    2 o   55.985   7.1414  2656.39  633.154  2789.43  982.535  2561.90  827.996   55.729   11.267   53.956   9.8318 1.772957 14.95349 
1 1 1   -4   20    3 o   51.758   21.780  1928.32  3107.31   0.0000   0.0000  1928.32  3107.31  ?   ?    51.758   21.780 0.000000 21.78034 
1 1 1   -4   20    4 o   31.612   14.226 -393.4626  1529.63 -393.4626  1529.63   0.0000   0.0000   31.612   14.226  ?   ?  0.000000 14.22605 
1 1 1   -4   20    5 o   91.384   6.6643  6969.52  980.116  8278.17  1308.35  5295.94  1479.57   98.902   8.2382   76.932   12.281 21.97041 14.78808 
1 1 1   -4   21    1 o  110.120   8.8152 10279.00  1559.90  7797.23  1614.81 44922.84  6033.27   94.827   10.695  218.956   17.140 -124.1286 20.20341 
1 1 1   -3  -21    1 o  166.662   9.3582 23471.79  2517.22 15219.81  3048.83 41142.79  4461.55  130.181   14.710  217.131   12.735 -86.95000 19.45707 
1 1 1   -3  -21    2 o  145.675   10.506 18112.58  2463.55 17963.64  2973.67 18438.48  4398.77  143.222   12.952  138.168   20.246 5.054382 24.03505 
1 1 1   -3  -21    3 o   42.654   16.071  1365.25  1512.83  2594.14  1667.67 -4345.6680  3595.07   53.156   17.072   38.488   18.647 14.66726 25.28205 
1 1 1   -3  -21    4 o   35.092   14.253  587.966  1267.42  1145.52  1650.23 -213.9008  1979.04   41.991   16.526   37.235   16.506 4.756325 23.35688 
1 1 1   -3  -21    5 o   30.280   13.383 -222.8566  1291.49 -974.8862  1737.75  705.042  1930.27   31.814   14.640   41.374   17.272 -9.559361 22.64194 
1 1 1   -3  -21    6 o   28.576   13.596 -1870.1610  1723.45 -4832.3711  4349.51 -1318.4570  1877.09   42.629   20.619   32.030   14.904 10.59847 25.44165 
1 1 1   -3  -21    7 o  100.944   9.6147  8621.43  1553.79 10523.50  2299.46  7023.22  2107.80  109.680   13.202   88.226   15.297 21.45323 20.20657 
1 1 1   -3  -21    8 o  148.225   8.9300 18402.71  2135.01 22021.16  3322.77 15858.36  2786.30  159.396   12.976  135.201   12.873 24.19482 18.27813 
1 1 1   -3  -21    9 o   79.345   11.972  5474.90  1491.44  3943.99  2286.34  6608.88  1967.75   64.338   19.901   85.980   14.648 -21.64166 24.71076 
1 1 1   -3  -20    1 o   59.942   11.026  3178.33  1031.58  3525.35  1414.06  2783.55  1508.24   61.587   14.422   54.194   16.042 7.392891 21.57190 
1 1 1   -3  -20    2 o   85.002   8.2790  6107.90  1125.95  6457.03  1566.58  5734.82  1619.40   85.809   11.560   80.058   12.922 5.750420 17.33835 
1 1 1   -3  -20    3 o   50.246   12.140  2270.01  977.502  2086.59  1270.07  2536.55  1531.00   47.894   14.836   52.240   16.306 -4.345322 22.04542 
1 1 1   -3  -20    4 o   34.361   14.860  109.881  1518.43  527.812  3256.12  -6.2608  1716.49   48.451   21.340   35.632   15.599 12.81928 26.43313 
1 1 1   -3  -20    5 o   74.699   9.2049  4755.33  1090.69  4689.62  1376.40  4866.21  1788.10   72.943   12.066   72.473   15.681 0.4696274 19.78553 
1 1 1   -3  -20    6 o   63.556   14.360  3691.62  1444.14  3449.61  3571.42  3738.93  1578.98   61.660   24.297   63.470   15.488 -1.809975 28.81358 
1 1 1   -3  -20    7 o   55.458   15.093  2839.92  1392.63  3190.19  3357.52  2767.14  1530.49   59.996   23.585   54.570   16.162 5.425880 28.59063 
1 1 1   -3  -20    8 o  165.045   10.931 23336.68  2907.05 22732.08  5114.95 23625.16  3533.15  152.110   21.337  163.852   13.424 -11.74184 25.20902 
1 1 1   -3  -20    9 o   76.913   26.617  6519.51  4041.19  6519.51  4041.19   0.0000   0.0000   76.913   26.617  ?   ?  0.000000 26.61731 
1 1 1   -3  -20   10 o  111.700   27.323 13640.91  4905.01 13640.91  4905.01   0.0000   0.0000  111.700   27.323  ?   ?  0.000000 27.32301 
1 1 1   -3  -20   11 o  118.071   11.425 11943.05  2158.66  9755.69  4692.99 12530.03  2431.10   94.001   28.406  120.233   12.668 -26.23189 31.10251 
1 1 1   -3  -20   12 o   97.413   12.780  8233.44  1968.81  5435.11  5064.00  8731.74  2136.93   74.630   29.071   99.970   13.539 -25.34007 32.06942 
1 1 1   -3  -20   13 o  136.982   11.904 16028.38  2616.17 22122.24  5992.92 14593.65  2907.88  148.549   25.833  129.346   14.101 19.20372 29.43105 
1 1 1   -3  -19    1 o   28.633   11.607  340.366  838.665  443.853  1002.30   98.744  1531.52   31.456   12.710   34.810   14.989 -3.354090 19.65268 
1 1 1   -3  -19    2 o   70.966   26.149  4931.48  3962.05  4931.48  3962.05   0.0000   0.0000   70.966   26.149  ?   ?  0.000000 26.14924 
1 1 1   -3  -19    3 o   73.747   24.446  5439.48  3406.22  5439.48  3406.22   0.0000   0.0000   73.747   24.446  ?   ?  0.000000 24.44644 
1 1 1   -3  -19    4 o   75.528   14.222  5076.46  1676.87  3659.16  3156.30  5633.82  1979.31   63.632   23.356   78.783   16.048 -15.15078 28.33780 
1 1 1   -3  -19    5 o   47.792   18.100  1690.63  1925.05  1844.05  2809.39  1554.83  2643.08   53.102   21.342   50.826   20.604 2.275879 29.66504 
1 1 1   -3  -19    6 o  106.773   7.1607  9434.19  1231.83  9367.90  1749.21  9499.42  1735.01  105.200   10.397  106.015   10.226 -0.8156204 14.58275 
1 1 1   -3  -19    7 o   30.992   12.125  530.248  883.920  518.042  1258.15  542.144  1242.11   34.850   14.183   34.865   14.128 -0.1476288E-01 20.01899 
1 1 1   -3  -19    8 o  109.952   7.4557 10008.57  1320.61  9214.41  1813.82 10904.47  1926.51  104.225   10.900  113.601   10.587 -9.376205 15.19537 
1 1 1   -3  -19    9 o  106.734   8.5108  9492.59  1459.84  9663.22  1684.38  8977.51  2926.46  107.220   9.8025   98.700   18.986 8.520493 21.36715 
1 1 1   -3  -19   10 o   60.318   13.192  3218.49  1253.56   0.0000   0.0000  3218.49  1253.56  ?   ?    60.318   13.192 0.000000 13.19196 
1 1 1   -3  -19   11 o   60.095   12.127  3169.07  1140.29  4124.16  3116.16  3021.41  1225.27   66.301   23.347   58.287   13.270 8.014656 26.85484 
1 1 1   -3  -19   12 o  118.662   7.7182 11714.24  1476.10 11152.06  1937.32 12492.31  2279.14  114.481   10.562  120.508   11.823 -6.027069 15.85351 
1 1 1   -3  -19   13 o   78.098   8.8922  5157.64  1105.33  4857.19  1533.71  5482.33  1594.39   73.939   13.289   78.828   12.930 -4.889236 18.54093 
1 1 1   -3  -19   14 o   38.628   14.459  1062.63  1220.59  820.810  3241.87  1102.58  1317.54   50.545   21.786   39.649   14.984 10.89678 26.44155 
1 1 1   -3  -19   15 o   76.244   15.308  5210.98  1825.68   0.0000   0.0000  5210.98  1825.68  ?   ?    76.244   15.308 0.000000 15.30794 
1 1 1   -3  -19   16 o  123.290   12.522 13041.33  2467.12   0.0000   0.0000 13041.33  2467.12  ?   ?   123.290   12.522 0.000000 12.52202 
1 1 1   -3  -18    1 o   98.937   28.066  9986.59  4707.84  9986.59  4707.84   0.0000   0.0000   98.937   28.066  ?   ?  0.000000 28.06620 
1 1 1   -3  -18    2 o   47.541   13.517  1969.51  1090.67  573.271  1222.11  7433.41  2417.58   35.124   14.090   91.301   16.964 -56.17663 22.05288 
1 1 1   -3  -18    3 o  233.869   12.216 46036.98  4613.62 45003.01  6873.93 46884.59  6223.70  225.388   18.997  232.370   16.638 -6.982224 25.25282 
1 1 1   -3  -18    4 o  172.079   9.1218 24528.76  2534.61 26158.25  3546.27 22827.11  3623.95  176.054   12.511  163.706   13.789 12.34789 18.61893 
1 1 1   -3  -18    5 o  236.706   9.9645 46445.48  3822.26 30043.55  5010.61 69274.54  5911.36  185.945   16.810  287.065   12.707 -101.1203 21.07266 
1 1 1   -3  -18    6 o  102.136   11.699  8822.95  1901.48  1494.85  2108.43 40751.44  4401.00   48.451   18.790  220.055   12.392 -171.6044 22.50867 
1 1 1   -3  -18    7 o   65.212   26.437  2732.54  4351.33   0.0000   0.0000  2732.54  4351.33  ?   ?    65.212   26.437 0.000000 26.43663 
1 1 1   -3  -18    9 o   42.035   13.678  1469.49  1068.20  1593.30  1197.58  987.609  2362.68   43.847   14.494   47.026   19.321 -3.178654 24.15283 
1 1 1   -3  -18   10 o   83.614   11.053  5948.88  1460.92  6283.05  1647.86  4721.67  3157.89   85.525   12.239   70.962   23.539 14.56244 26.53071 
1 1 1   -3  -18   11 o   65.589   13.791  3801.61  1419.29  3560.09  1524.37  5374.50  3890.09   63.022   15.120   74.716   26.100 -11.69422 30.16339 
1 1 1   -3  -18   12 o  103.421   10.799  9042.94  1783.22  9213.06  1971.61  8278.24  4180.14  103.938   11.921   90.490   26.685 13.44841 29.22670 
1 1 1   -3  -18   13 o  172.297   9.9285 24803.13  2760.42 24678.58  3459.95 25021.24  4578.61  170.293   12.628  168.277   17.024 2.016266 21.19628 
1 1 1   -3  -18   14 o   54.733   14.257  2675.57  1277.12  2675.57  1277.12   0.0000   0.0000   54.733   14.257  ?   ?  0.000000 14.25681 
1 1 1   -3  -18   15 o   83.409   10.464  5944.31  1383.27   0.0000   0.0000  5944.31  1383.27  ?   ?    83.409   10.464 0.000000 10.46409 
1 1 1   -3  -18   16 o   93.120   10.786  7412.95  1597.49  7580.24  1748.39  6567.42  3930.70   93.724   11.771   79.149   26.262 14.57505 28.77969 
1 1 1   -3  -18   17 o   51.297   23.325 -951.6191  4241.05   0.0000   0.0000 -951.6191  4241.05  ?   ?    51.297   23.325 0.000000 23.32522 
1 1 1   -3  -18   18 o  112.745   7.4815 10520.39  1359.15  9704.04  1637.62 12327.45  2436.49  107.573   9.4914  119.816   12.744 -12.24286 15.89033 
1 1 1   -3  -17    1 o  133.581   7.7996 14733.00  1681.06 14206.34  2215.58 15447.55  2580.73  130.144   10.597  135.158   11.904 -5.014038 15.93772 
1 1 1   -3  -17    2 o  151.098   12.499 19369.16  3033.03   0.0000   0.0000 19369.16  3033.03  ?   ?   151.098   12.499 0.000000 12.49913 
1 1 1   -3  -17    3 o   50.479   16.559  2169.99  1564.42   0.0000   0.0000  2169.99  1564.42  ?   ?    50.479   16.559 0.000000 16.55949 
1 1 1   -3  -17    4 o  118.188   14.208 12049.23  2666.76   0.0000   0.0000 12049.23  2666.76  ?   ?   118.188   14.208 0.000000 14.20844 
1 1 1   -3  -17    5 o   81.305   8.3519  5504.06  1084.78  4366.80  2222.36  5859.78  1242.91   69.116   19.170   83.648   9.3280 -14.53168 21.31943 
1 1 1   -3  -17    6 o   81.523   6.9711  5486.31  912.103  5799.22  1305.40  5187.82  1274.95   83.085   9.8897   78.409   10.282 4.675629 14.26609 
1 1 1   -3  -17    7 o  145.494   7.7148 17431.09  1812.47 15288.23  3523.99 18201.82  2113.43  132.323   16.814  148.320   8.8329 -15.99672 18.99262 
1 1 1   -3  -17    8 o   87.001   7.9331  6264.80  1106.17  7768.69  2533.48  5910.57  1229.56   93.723   17.319   84.187   9.1604 9.535683 19.59208 
1 1 1   -3  -17    9 o  148.236   6.6058 17962.04  1586.85 18224.74  2236.97 17695.94  2251.39  148.387   9.3505  146.140   9.5593 2.246582 13.37206 
1 1 1   -3  -17   10 o   63.168   14.782  3498.13  1486.34   0.0000   0.0000  3498.13  1486.34  ?   ?    63.168   14.782 0.000000 14.78207 
1 1 1   -3  -17   11 o  199.227   8.8809 32669.65  2867.22   0.0000   0.0000 32669.65  2867.22  ?   ?   199.227   8.8809 0.000000 8.880905 
1 1 1   -3  -17   12 o   60.208   14.217  3183.26  1364.92   0.0000   0.0000  3183.26  1364.92  ?   ?    60.208   14.217 0.000000 14.21683 
1 1 1   -3  -17   13 o   69.769   7.6606  4049.04  851.874  3935.11  1202.97  4163.65  1206.50   67.750   11.359   69.836   11.027 -2.085312 15.83091 
1 1 1   -3  -17   14 o  127.109   9.2311 13467.96  1888.50 13467.96  1888.50   0.0000   0.0000  127.109   9.2311  ?   ?  0.000000 9.231149 
1 1 1   -3  -17   15 o   64.998   13.534  3709.74  1379.27  3709.74  1379.27   0.0000   0.0000   64.998   13.534  ?   ?  0.000000 13.53439 
1 1 1   -3  -17   16 o   47.608   20.928  -2.6978  3118.16   0.0000   0.0000  -2.6978  3118.16  ?   ?    47.608   20.928 0.000000 20.92798 
1 1 1   -3  -17   17 o  100.680   21.464  9805.41  3394.98   0.0000   0.0000  9805.41  3394.98  ?   ?   100.680   21.464 0.000000 21.46411 
1 1 1   -3  -17   18 o   47.039   20.744   53.294  3086.43   0.0000   0.0000   53.294  3086.43  ?   ?    47.039   20.744 0.000000 20.74421 
1 1 1   -3  -17   19 o   97.831   12.876  8254.71  1991.79   0.0000   0.0000  8254.71  1991.79  ?   ?    97.831   12.876 0.000000 12.87633 
1 1 1   -3  -16    1 o  217.911   7.9508 39143.97  2807.68 39637.58  4784.38 38884.69  3467.55  215.253   13.788  216.176   9.8983 -0.9226837 16.97323 
1 1 1   -3  -16    2 o   66.637   6.9625  3681.89  740.758  4114.58  1046.35  3247.15  1048.83   69.845   9.4904   61.509   10.922 8.335571 14.46950 
1 1 1   -3  -16    3 o   33.374   8.9081  952.786  490.774  1011.89  711.143  899.039  678.151   35.016   11.138   33.339   10.901 1.677025 15.58489 
1 1 1   -3  -16    4 o   74.716   6.2376  4598.16  748.338  5165.20  1159.73  4193.62  979.558   78.485   9.2992   70.767   8.7265 7.717278 12.75249 
1 1 1   -3  -16    5 o   21.859   8.8701  168.015  490.367  267.655  818.601  112.250  612.402   27.948   11.415   23.394   9.7443 4.554050 15.00826 
1 1 1   -3  -16    6 o  132.147   5.8969 14271.30  1262.80 14372.82  1782.24 14168.95  1789.54  131.790   8.3886  130.816   8.4874 0.9737701 11.93336 
1 1 1   -3  -16    7 o  147.481   5.9352 17778.43  1418.49 17408.09  2010.78 18145.31  2001.35  145.007   8.5953  148.135   8.3713 -3.128937 11.99823 
1 1 1   -3  -16    8 o  277.336   12.390 64737.15  5568.49   0.0000   0.0000 64737.15  5568.49  ?   ?   277.336   12.390 0.000000 12.39009 
1 1 1   -3  -16    9 o   47.175   16.528  1772.91  1560.51  1871.26  2010.96  1624.04  2474.11   50.167   18.602   51.206   20.208 -1.039131 27.46639 
1 1 1   -3  -16   10 f   39.458   11.628  1326.63  794.003  2406.87  1978.50  1119.25  866.873   53.908   18.626   37.235   12.332 16.67318 22.33853 
1 1 1   -3  -16   11 o   45.110   11.378  1759.89  831.646  1188.77  2046.41  1872.87  910.198   46.297   18.345   46.486   12.000 -0.1881638 21.92111 
1 1 1   -3  -16   12 o  151.125   6.4289 18654.81  1574.44 18936.94  2248.63 18383.48  2205.20  151.361   9.2112  149.139   9.1688 2.222488 12.99665 
1 1 1   -3  -16   13 o   49.194   13.016  2094.54  1053.78  220.984  2739.89  2419.79  1141.59   46.919   20.123   52.778   13.341 -5.859344 24.14323 
1 1 1   -3  -16   14 o  113.292   6.8695 10534.96  1255.22  9266.42  1801.58 11731.72  1749.86  105.237   10.713  119.007   9.1434 -13.77031 14.08469 
1 1 1   -3  -16   15 o  122.641   9.5449 12521.21  1882.04 14390.36  2278.66  8509.18  3338.41  131.040   10.827   95.514   22.019 35.52621 24.53736 
1 1 1   -3  -16   16 f   38.438   13.252  1163.09  1001.32  1163.09  1001.32   0.0000   0.0000   38.438   13.252  ?   ?  0.000000 13.25240 
1 1 1   -3  -16   17 o  102.093   11.096  8810.05  1806.23  8810.05  1806.23   0.0000   0.0000  102.093   11.096  ?   ?  0.000000 11.09612 
1 1 1   -3  -16   18 o   52.166   20.199  1941.43  2433.48   0.0000   0.0000  1941.43  2433.48  ?   ?    52.166   20.199 0.000000 20.19947 
1 1 1   -3  -16   19 o   65.423   11.157  3710.95  1140.47  3573.65  1266.48  4299.72  2622.66   63.595   12.733   66.881   21.402 -3.286449 24.90332 
1 1 1   -3  -16   20 o   72.320   22.531  4997.52  2924.63   0.0000   0.0000  4997.52  2924.63  ?   ?    72.320   22.531 0.000000 22.53140 
1 1 1   -3  -15    1 o   76.139   7.3120  4794.84  891.099  4891.31  1129.32  4635.69  1450.55   76.436   9.3095   73.416   12.649 3.020103 15.70542 
1 1 1   -3  -15    2 o   24.615   8.4749  454.668  409.436  550.323  592.878  367.456  566.109   28.094   10.151   25.469   9.7746 2.625702 14.09203 
1 1 1   -3  -15    3 o  122.839   7.7748 12429.44  1539.70 12340.09  2454.31 12487.42  1977.17  120.766   12.733  122.463   10.052 -1.696449 16.22211 
1 1 1   -3  -15    4 o  118.468   8.0371 11574.49  1533.85  8481.11  2429.88 13623.63  1977.67   98.790   15.704  128.115   9.5954 -29.32484 18.40310 
1 1 1   -3  -15    5 o  103.174   7.5523  8770.47  1253.93 10615.74  2171.53  7847.39  1535.87  112.193   12.137   96.970   9.9131 15.22285 15.67118 
1 1 1   -3  -15    6 o   94.137   7.9192  7320.99  1196.87  6007.94  2125.66  7930.52  1448.27   82.601   16.458   97.672   9.2607 -15.07043 18.88447 
1 1 1   -3  -15    7 o   84.482   7.3402  5888.42  994.921  6779.15  1883.67  5543.77  1171.69   88.959   13.490   81.578   9.0137 7.381065 16.22400 
1 1 1   -3  -15    9 o  167.993   8.7854 23298.59  2383.39 22373.23  3572.41 24040.87  3199.58  162.484   13.695  169.446   11.724 -6.962830 18.02804 
1 1 1   -3  -15   10 o  115.759   8.2156 11071.47  1531.16  9817.16  2508.84 11815.98  1932.88  106.615   14.931  119.028   10.117 -12.41252 18.03518 
1 1 1   -3  -15   11 o   69.113   9.4364  4017.76  1029.25  3235.59  1960.03  4315.57  1209.42   60.393   18.382   71.288   10.808 -10.89478 21.32353 
1 1 1   -3  -15   12 o   83.164   8.1580  5744.41  1085.29  7303.87  2131.74  5198.78  1260.94   91.573   14.876   78.544   10.144 13.02926 18.00497 
1 1 1   -3  -15   13 o  188.501   9.5574 29452.70  2909.95 28530.03  4381.78 30180.69  3892.17  182.600   14.939  189.174   12.771 -6.574448 19.65360 
1 1 1   -3  -15   14 o  151.665   6.1683 18775.41  1516.02 18564.08  2149.97 18984.39  2138.04  149.970   8.8861  151.710   8.7334 -1.740570 12.45934 
1 1 1   -3  -15   15 o   23.423   8.6510  354.837  434.093  611.072  452.687 -2573.5049  1530.35   27.625   8.8970   24.770   12.039 2.854269 14.97000 
1 1 1   -3  -15   16 o   60.881   7.8794  3089.06  759.128  4733.97  908.037 -729.2669  1383.47   75.652   7.5058   29.434   13.360 46.21855 15.32406 
1 1 1   -3  -15   17 o   91.504   6.8512  6900.61  1008.55  6956.87  1549.65  6859.27  1328.39   90.788   10.741   90.630   9.1710 0.1586456 14.12368 
1 1 1   -3  -15   18 o   67.400   5.6987  3737.66  616.599  3919.37  703.150  3132.84  1282.83   68.903   6.3694   59.669   13.573 9.233444 14.99306 
1 1 1   -3  -15   20 o  153.597   18.372 21599.67  4482.17   0.0000   0.0000 21599.67  4482.17  ?   ?   153.597   18.372 0.000000 18.37199 
1 1 1   -3  -15   21 o   68.916   25.177  4348.48  3661.69   0.0000   0.0000  4348.48  3661.69  ?   ?    68.916   25.177 0.000000 25.17698 
1 1 1   -3  -15   22 o   39.023   8.9824  1312.03  556.253  1074.85  593.126  3043.68  1602.65   35.395   9.9345   58.097   16.339 -22.70213 19.12183 
1 1 1   -3  -14    1 o  204.766   14.198 35426.84  4682.23 35426.84  4682.23   0.0000   0.0000  204.766   14.198  ?   ?  0.000000 14.19803 
1 1 1   -3  -14    2 o   88.316   13.372  6657.92  1853.88  6657.92  1853.88   0.0000   0.0000   88.316   13.372  ?   ?  0.000000 13.37188 
1 1 1   -3  -14    3 o   74.311   6.8303  4548.81  813.325  3338.40  1652.45  4935.79  934.334   61.632   16.296   77.298   7.5556 -15.66510 17.96251 
1 1 1   -3  -14    4 o  104.110   5.1396  8823.39  867.118  8796.88  1216.23  8850.81  1236.61  103.460   7.3010  103.758   7.4031 -0.2981720 10.39760 
1 1 1   -3  -14    5 o   45.855   6.8918  1755.19  496.280  1613.19  708.783  1891.76  695.109   43.371   10.247   47.146   9.4276 -3.774670 13.92433 
1 1 1   -3  -14    6 o  127.004   5.2364 13133.35  1077.73 13049.21  1503.42 13222.30  1545.73  126.084   7.3904  126.883   7.5516 -0.7999878 10.56621 
1 1 1   -3  -14    7 o  131.252   5.3832 14031.62  1144.99 14676.77  1640.28 13418.51  1599.03  133.681   7.6031  127.768   7.7596 5.913155 10.86368 
1 1 1   -3  -14    8 o  135.589   8.8689 15173.17  1937.99 15543.41  2751.74 14808.79  2729.86  135.990   12.631  132.622   12.864 3.367126 18.02813 
1 1 1   -3  -14    9 o   33.543   10.877  905.831  675.771  1061.82  1470.23  864.049  760.912   41.337   15.779   33.633   11.555 7.704208 19.55728 
1 1 1   -3  -14   10 o   60.646   6.5067  3037.33  629.478  3052.05  877.572  3021.74  903.422   60.221   9.2914   59.833   9.6453 0.3876266 13.39260 
1 1 1   -3  -14   11 o  109.829   5.4714  9829.53  973.798  9654.83  1388.71  9998.53  1365.89  108.221   7.9748  110.204   7.6966 -1.983086 11.08306 
1 1 1   -3  -14   12 o   53.171   8.4804  2379.25  706.162  4006.80  1734.78  2056.01  773.112   67.299   16.119   49.014   10.070 18.28500 19.00622 
1 1 1   -3  -14   13 f  159.604   8.8324 21053.01  2275.55 17853.33  3423.71 23584.95  3045.59  144.350   14.848  167.953   11.255 -23.60318 18.63152 
1 1 1   -3  -14   14 o   32.858   12.569  648.433  934.206   0.0000   0.0000  648.433  934.206  ?   ?    32.858   12.569 0.000000 12.56931 
1 1 1   -3  -14   15 o   61.930   6.5751  3170.63  649.780  3179.62  763.649  3147.05  1236.86   61.772   7.8027   60.149   13.063 1.622768 15.21616 
1 1 1   -3  -14   16 o  118.651   4.9604 11458.19  953.781 10747.10  1242.77 12477.25  1487.74  114.504   6.7271  123.245   7.4845 -8.741112 10.06337 
1 1 1   -3  -14   17 o   93.496   6.1935  7162.97  933.083  5075.83  1122.20 11838.02  1679.53   78.072   9.0370  119.742   8.7151 -41.67047 12.55474 
1 1 1   -3  -14   18 o   82.350   9.6377  5682.89  1261.83   0.0000   0.0000  5682.89  1261.83  ?   ?    82.350   9.6377 0.000000 9.637673 
1 1 1   -3  -14   19 o   89.950   5.4967  6631.86  797.388  6396.35  927.801  7297.43  1559.72   88.121   6.5438   93.016   10.533 -4.895309 12.40031 
1 1 1   -3  -14   20 o  176.842   16.185 27330.49  4586.91   0.0000   0.0000 27330.49  4586.91  ?   ?   176.842   16.185 0.000000 16.18534 
1 1 1   -3  -14   21 o  160.651   16.859 23181.87  4323.75   0.0000   0.0000 23181.87  4323.75  ?   ?   160.651   16.859 0.000000 16.85949 
1 1 1   -3  -14   22 o   54.332   21.738  1921.58  2900.09   0.0000   0.0000  1921.58  2900.09  ?   ?    54.332   21.738 0.000000 21.73756 
1 1 1   -3  -13    1 o  157.128   8.0398 20237.17  2040.31   0.0000   0.0000 20237.17  2040.31  ?   ?   157.128   8.0398 0.000000 8.039770 
1 1 1   -3  -13    2 o  127.482   7.9197 13329.19  1628.02 13329.19  1628.02   0.0000   0.0000  127.482   7.9197  ?   ?  0.000000 7.919709 
1 1 1   -3  -13    3 o  134.234   10.306 14886.99  2224.71 14886.99  2224.71   0.0000   0.0000  134.234   10.306  ?   ?  0.000000 10.30581 
1 1 1   -3  -13    4 o  228.073   9.8578 42682.21  3643.44 39794.60  5058.21 45795.91  5252.49  218.253   14.382  234.426   13.888 -16.17319 19.99306 
1 1 1   -3  -13    5 o  213.987   10.001 37589.91  3468.18 40992.39  4804.88 33889.05  5011.13  221.936   13.423  200.815   15.519 21.12097 20.51866 
1 1 1   -3  -13    6 o   81.817   7.6788  5513.91  1006.20  5305.38  1196.29  6018.22  1860.33   79.910   9.4190   83.995   14.172 -4.084816 17.01621 
1 1 1   -3  -13    7 o   88.985   13.611  6720.92  1900.31   0.0000   0.0000  6720.92  1900.31  ?   ?    88.985   13.611 0.000000 13.61062 
1 1 1   -3  -13    8 o   86.617   14.171  6406.72  1920.34   0.0000   0.0000  6406.72  1920.34  ?   ?    86.617   14.171 0.000000 14.17118 
1 1 1   -3  -13    9 o   50.194   9.6334  2138.17  755.086  2020.40  910.883  2396.88  1350.04   48.468   11.725   52.760   15.051 -4.292110 19.07911 
1 1 1   -3  -13   10 o  168.085   8.6928 23241.18  2359.69 24696.19  3201.16 21509.79  3491.99  172.315   11.530  159.949   13.601 12.36610 17.83094 
1 1 1   -3  -13   11 o   86.373   5.8623  6108.82  815.689  6909.29  1309.84  5601.75  1042.51   91.278   8.9711   82.328   7.9114 8.949646 11.96121 
1 1 1   -3  -13   12 o   70.224   6.0056  4050.47  676.856  3984.65  1053.16  4096.79  883.477   68.905   9.7002   70.287   7.8929 -1.381866 12.50568 
1 1 1   -3  -13   13 o  142.670   5.5971 16588.49  1294.06 16638.64  1854.43 16540.88  1806.66  142.221   8.0796  141.850   7.8906 0.3708038 11.29342 
1 1 1   -3  -13   14 o   34.807   10.558  1011.34  647.436  1038.54  744.010  926.503  1314.05   35.652   11.398   38.927   14.903 -3.275211 18.76234 
1 1 1   -3  -13   15 o   79.853   5.9972  5236.29  770.391  4810.91  972.642  5952.43  1262.02   76.116   8.0053   84.404   9.3857 -8.287453 12.33598 
1 1 1   -3  -13   16 o   51.406   6.4187  2193.45  523.062  2190.86  627.220  2199.36  947.816   51.087   7.8255   50.354   11.818 0.7337532 14.17428 
1 1 1   -3  -13   17 o   98.038   5.5601  7857.73  879.709  8199.47  1051.01  7058.11  1607.70   99.989   6.5221   91.673   11.044 8.316261 12.82635 
1 1 1   -3  -13   18 o  152.397   5.9281 18935.47  1464.03 19453.67  1904.32 18186.54  2289.35  154.156   7.6229  148.322   9.5758 5.834091 12.23951 
1 1 1   -3  -13   19 o   99.776   6.7535  8184.22  1085.53  7944.21  1630.92  8375.11  1454.53   97.306   10.510  100.375   9.0390 -3.069115 13.86208 
1 1 1   -3  -13   20 o   36.020   7.6058  1106.27  430.031  1106.27  430.031   0.0000   0.0000   36.020   7.6058  ?   ?  0.000000 7.605833 
1 1 1   -3  -13   21 o  166.992   9.5271 23233.37  2567.47 23678.03  3291.90 22542.82  4102.33  167.115   12.241  160.584   15.976 6.530762 20.12656 
1 1 1   -3  -13   22 o  105.702   7.2980  9267.12  1242.44  9380.47  1817.08  9167.59  1702.65  104.919   10.844  103.987   10.237 0.9317322 14.91221 
1 1 1   -3  -13   23 o   62.515   10.187  3341.00  996.487  3441.01  1311.15  3204.23  1533.27   62.449   13.360   59.636   15.664 2.813305 20.58728 
1 1 1   -3  -12    1 o  296.102   17.749 73504.66  8477.47 73504.66  8477.47   0.0000   0.0000  296.102   17.749  ?   ?  0.000000 17.74909 
1 1 1   -3  -12    3 o   66.402   14.861  3785.17  1559.23   0.0000   0.0000  3785.17  1559.23  ?   ?    66.402   14.861 0.000000 14.86109 
1 1 1   -3  -12    4 o  226.035   10.194 41800.41  3733.85 41800.41  3733.85   0.0000   0.0000  226.035   10.194  ?   ?  0.000000 10.19354 
1 1 1   -3  -12    5 o  274.759   11.818 61983.40  5262.15 61983.40  5262.15   0.0000   0.0000  274.759   11.818  ?   ?  0.000000 11.81831 
1 1 1   -3  -12    6 o  204.686   7.5772 34140.48  2513.36 31366.82  4352.71 35527.85  3078.42  194.430   13.906  208.541   9.1092 -14.11160 16.62429 
1 1 1   -3  -12    7 o  153.896   6.7411 19281.32  1681.18 17676.35  2969.59 20038.36  2039.49  145.957   12.681  156.524   8.0680 -10.56747 15.02997 
1 1 1   -3  -12    8 o  175.279   5.9856 24993.09  1700.19 25726.62  2410.57 24266.99  2398.34  177.494   8.3807  172.352   8.5870 5.142044 11.99883 
1 1 1   -3  -12    9 o   76.534   5.8941  4793.90  725.392  5367.35  859.289  3371.81  1353.18   80.910   6.6114   62.633   13.712 18.27674 15.22279 
1 1 1   -3  -12   10 o  269.535   11.460 59891.46  5005.59 59017.05  7013.57 60799.26  7146.25  264.724   16.430  268.666   16.494 -3.941589 23.28059 
1 1 1   -3  -12   11 o   83.227   7.5567  5704.95  1008.07  6561.83  1274.42  4272.64  1647.69   89.034   8.9543   70.227   14.938 18.80732 17.41577 
1 1 1   -3  -12   12 o   58.758   7.7815  2872.59  722.715  2596.84  867.563  3497.85  1306.40   55.344   10.043   63.731   13.087 -8.386730 16.49686 
1 1 1   -3  -12   13 o   92.719   6.8560  7059.94  1022.84  6096.72  1322.71  8492.68  1613.18   85.522   9.7164  101.042   9.9826 -15.51973 13.93054 
1 1 1   -3  -12   14 o  309.807   8.5531 78787.62  4294.11 72816.66  6007.23 85026.53  6140.54  295.650   12.538  319.949   11.843 -24.29938 17.24738 
1 1 1   -3  -12   15 o  213.669   6.8006 37319.04  2354.74 37579.05  3264.42 37037.01  3399.91  213.549   9.4331  211.822   9.9047 1.727188 13.67794 
1 1 1   -3  -12   16 o  184.504   8.2330 27981.92  2461.60 25503.89  3408.77 30682.45  3558.52  174.309   12.143  191.585   11.515 -17.27655 16.73512 
1 1 1   -3  -12   17 o   93.703   6.1654  7205.24  930.979  6827.39  1229.07  7713.85  1425.97   90.694   8.4603   96.232   9.2582 -5.538628 12.54159 
1 1 1   -3  -12   18 o  186.991   6.1382 28534.07  1860.02 27085.67  2535.05 30223.09  2737.52  181.558   8.6162  191.724   8.8110 -10.16623 12.32365 
1 1 1   -3  -12   19 o  164.016   6.6475 21968.13  1766.86 26442.38  2372.23 16393.71  2647.87  179.594   8.1510  140.070   11.775 39.52377 14.32053 
1 1 1   -3  -12   20 o   30.658   11.761  550.079  819.403  612.164  875.470  111.415  2327.10   31.896   12.176   42.826   18.459 -10.92971 22.11266 
1 1 1   -3  -12   21 o   84.654   10.760  6067.99  1442.73  6067.99  1442.73   0.0000   0.0000   84.654   10.760  ?   ?  0.000000 10.75986 
1 1 1   -3  -12   22 o  169.667   12.445 24498.79  3397.82 24498.79  3397.82   0.0000   0.0000  169.667   12.445  ?   ?  0.000000 12.44476 
1 1 1   -3  -12   23 o   66.057   5.9615  3608.78  631.284  3610.70  713.825  3601.93  1352.39   65.880   6.7832   63.555   13.545 2.325245 15.14875 
1 1 1   -3  -12   24 o   76.535   16.017  5265.62  1922.80   0.0000   0.0000  5265.62  1922.80  ?   ?    76.535   16.017 0.000000 16.01732 
1 1 1   -3  -11    1 o  302.006   8.8284 74315.43  4320.68 73298.31  6114.71 75329.67  6106.04  299.066   12.617  303.234   12.426 -4.167267 17.70839 
1 1 1   -3  -11    2 o  380.777   10.809 118440.40  6669.96 119811.40  9436.57 117071.60  9428.93  381.442   15.266  376.989   15.434 4.453186 21.70860 
1 1 1   -3  -11    3 o  411.685   16.644 139947.41 11104.17   0.0000   0.0000 139947.41 11104.17  ?   ?   411.685   16.644 0.000000 16.64428 
1 1 1   -3  -11    4 o  251.165   11.105 51547.87  4519.96   0.0000   0.0000 51547.87  4519.96  ?   ?   251.165   11.105 0.000000 11.10505 
1 1 1   -3  -11    5 o  200.811   9.1261 32863.57  2969.82 32863.57  2969.82   0.0000   0.0000  200.811   9.1261  ?   ?  0.000000 9.126099 
1 1 1   -3  -11    6 o  221.215   13.998 40362.58  4992.02 40362.58  4992.02   0.0000   0.0000  221.215   13.998  ?   ?  0.000000 13.99753 
1 1 1   -3  -11    7 o  184.962   7.0741 27824.92  2120.35 29076.53  2595.16 25311.66  3677.47  188.920   8.4768  175.152   13.050 13.76868 15.56131 
1 1 1   -3  -11    8 o  236.434   7.3663 45497.44  2822.38 44857.41  3988.53 46139.34  3994.37  234.224   10.508  237.574   10.375 -3.350281 14.76697 
1 1 1   -3  -11    9 o  396.412   11.230 128800.30  7214.40 126080.30 10198.50 131524.80 10206.91  389.832   16.144  398.350   15.812 -8.517609 22.59695 
1 1 1   -3  -11   10 o  429.763   11.997 151869.50  8355.04 148212.41 11809.57 155534.41 11822.08  421.250   17.300  431.830   16.894 -10.57928 24.18007 
1 1 1   -3  -11   11 o  113.161   4.9933 10405.84  915.677 10875.77  1321.01  9971.21  1270.40  115.303   7.1044  110.381   7.1405 4.922821 10.07266 
1 1 1   -3  -11   12 o  184.058   12.206 28105.26  3619.99 28105.26  3619.99   0.0000   0.0000  184.058   12.206  ?   ?  0.000000 12.20580 
1 1 1   -3  -11   13 o  105.074   7.1919  9056.48  1217.23  7871.57  1528.13 11113.41  2013.39   97.388   9.8166  115.607   10.875 -18.21844 14.65019 
1 1 1   -3  -11   14 f  188.816   8.9728 29277.22  2745.51 29386.30  3764.98 29153.34  4012.29  187.635   12.453  186.474   13.366 1.160385 18.26823 
1 1 1   -3  -11   15 o  118.667   5.8604 11478.99  1126.98 11613.42  1847.15 11399.27  1422.39  118.362   9.7159  117.799   7.4900 0.5624390 12.26781 
1 1 1   -3  -11   16 o  231.141   7.1805 43707.57  2689.60 43985.45  3751.03 43413.54  3858.59  230.826   10.028  229.165   10.390 1.661514 14.44007 
1 1 1   -3  -11   17 o  201.298   8.9353 33388.62  2914.76 31863.05  4060.14 35011.00  4186.99  194.486   12.957  204.038   12.726 -9.552063 18.16127 
1 1 1   -3  -11   18 o   18.322   6.9079  200.681  279.610  148.234  301.013  530.646  755.017   17.892   7.0527   29.726   11.317 -11.83313 13.33444 
1 1 1   -3  -11   19 o  180.366   9.3674 26859.23  2728.56 27644.78  3615.00 25819.17  4159.59  181.761   12.346  174.398   14.860 7.363098 19.31954 
1 1 1   -3  -11   20 o  103.397   7.2434  8787.32  1206.01  6208.26  1743.48 11153.59  1670.01   85.334   13.020  116.148   8.9413 -30.81419 15.79466 
1 1 1   -3  -11   21 o  185.807   8.0016 28416.15  2409.31 30889.34  2823.14 21785.97  4622.38  193.321   9.0115  156.628   18.573 36.69284 20.64385 
1 1 1   -3  -11   22 o   71.400   10.803  4342.04  1210.93  4938.63  1387.08  2430.35  2482.95   75.963   11.639   55.810   20.675 20.15239 23.72551 
1 1 1   -3  -11   23 o  121.575   6.2594 12164.75  1229.02 12997.42  1466.91 10203.59  2251.24  125.350   7.2524  108.504   13.066 16.84647 14.94378 
1 1 1   -3  -11   24 o  112.583   7.2561 10490.45  1316.78  9981.33  1651.69 11378.40  2181.27  109.015   9.4427  115.330   11.839 -6.314629 15.14355 
1 1 1   -3  -10    1 f   31.907   9.1909  846.895  501.091  751.471  720.253  936.407  697.589   32.179   11.231   34.337   11.043 -2.157951 15.75088 
1 1 1   -3  -10    2 o  169.432   8.0072 23347.72  2198.51 25338.23  3205.12 21578.92  3021.35  175.824   11.309  162.155   11.574 13.66931 16.18157 
1 1 1   -3  -10    3 o  413.218   16.446 140521.41 11012.44 145157.50 15609.25 135926.91 15538.88  416.206   23.236  402.306   23.943 13.89996 33.36390 
1 1 1   -3  -10    4 o  107.993   9.3615  9567.88  1622.11   0.0000   0.0000  9567.88  1622.11  ?   ?   107.993   9.3615 0.000000 9.361465 
1 1 1   -3  -10    5 o  171.915   11.454 24234.04  3172.73   0.0000   0.0000 24234.04  3172.73  ?   ?   171.915   11.454 0.000000 11.45398 
1 1 1   -3  -10    6 o  267.357   11.034 58336.08  4780.48 62754.59  6823.96 54077.89  6699.02  275.973   15.319  255.855   16.241 20.11784 22.32580 
1 1 1   -3  -10    7 o  370.918   21.772 115082.30 13029.19 115082.30 13029.19   0.0000   0.0000  370.918   21.772  ?   ?  0.000000 21.77165 
1 1 1   -3  -10    8 o  270.412   16.409 60488.83  7156.43 60488.83  7156.43   0.0000   0.0000  270.412   16.409  ?   ?  0.000000 16.40869 
1 1 1   -3  -10    9 o  221.222   6.9576 39787.58  2494.28 39711.40  3522.82 39864.16  3532.08  220.638   9.8527  221.061   9.8597 -0.4229279 13.93875 
1 1 1   -3  -10   10 f  187.113   6.0657 28450.38  1839.24 27633.81  2591.14 29279.61  2611.14  184.130   8.6838  189.557   8.5003 -5.427216 12.15171 
1 1 1   -3  -10   11 o  267.328   11.341 58586.46  4913.27 54052.63  6926.93 63176.96  6970.09  254.465   16.894  275.739   15.663 -21.27446 23.03782 
1 1 1   -3  -10   12 o  214.757   7.3522 37584.80  2558.70 36514.46  4373.98 38141.62  3154.81  210.055   12.912  216.032   9.0115 -5.977493 15.74582 
1 1 1   -3  -10   13 o  249.813   7.4112 50909.89  3000.28 50684.62  4213.71 51141.55  4272.99  248.425   10.467  249.510   10.568 -1.084824 14.87390 
1 1 1   -3  -10   14 o   49.903   8.3691  2092.17  652.847  2096.40  766.864  2081.02  1244.36   49.669   9.8751   49.455   14.552 0.2141685 17.58665 
1 1 1   -3  -10   15 o  333.846   14.193 93321.41  7678.48 97562.55 10795.09 88978.30 10924.08  335.642   19.936  319.109   21.246 16.53302 29.13520 
1 1 1   -3  -10   16 o  200.141   7.3817 32768.02  2394.14 30503.37  4051.72 33982.93  2967.64  190.710   13.191  203.346   9.0057 -12.63571 15.97226 
1 1 1   -3  -10   17 o  106.017   5.0736  9151.51  871.661 10545.46  1154.26  7301.59  1329.71  113.484   6.3012   93.835   8.8490 19.64906 10.86325 
1 1 1   -3  -10   18 f  107.586   8.9136  9602.62  1540.05  9602.62  1540.05   0.0000   0.0000  107.586   8.9136  ?   ?  0.000000 8.913596 
1 1 1   -3  -10   19 o   59.136   5.2777  2873.17  500.454  2759.38  592.817  3155.38  933.626   57.744   6.4451   61.052   9.7658 -3.307808 11.70085 
1 1 1   -3  -10   20 o   77.724   6.9802  4976.71  869.808  4405.86  1267.25  5485.20  1196.03   72.132   11.205   81.149   9.2609 -9.016167 14.53651 
1 1 1   -3  -10   21 o   27.160   11.789 -110.2449  962.777   0.0000   0.0000 -110.2449  962.777  ?   ?    27.160   11.789 0.000000 11.78910 
1 1 1   -3  -10   22 f  135.964   11.802 15643.29  2574.61 15643.29  2574.61   0.0000   0.0000  135.964   11.802  ?   ?  0.000000 11.80218 
1 1 1   -3  -10   23 o   26.048   8.6738  533.754  428.625  1568.11  1296.09  406.740  454.179   43.951   15.082   24.371   8.8726 19.57989 17.49801 
1 1 1   -3  -10   24 o   75.487   5.3217  4688.42  646.831  4787.89  1028.20  4623.27  832.118   75.398   8.5673   74.555   6.9681 0.8421097 11.04325 
1 1 1   -3  -10   25 o   40.853   15.527  1127.33  1419.89   0.0000   0.0000  1127.33  1419.89  ?   ?    40.853   15.527 0.000000 15.52712 
1 1 1   -3   -9    1 o  470.983   27.279 187428.80 20731.12 187428.80 20731.12   0.0000   0.0000  470.983   27.279  ?   ?  0.000000 27.27882 
1 1 1   -3   -9    2 o  161.170   7.5795 21111.14  1979.63 22581.90  2854.65 19748.56  2747.66  166.109   10.661  155.242   10.993 10.86662 15.31353 
1 1 1   -3   -9    3 o  224.164   9.6898 40915.51  3519.97 40767.03  5003.85 41060.95  4952.51  222.755   13.932  223.603   13.734 -0.8479462 19.56324 
1 1 1   -3   -9    4 o  169.881   6.3213 23432.46  1740.24 25403.80  3024.86 22457.17  2127.61  176.231   10.642  166.211   7.8991 10.02029 13.25291 
1 1 1   -3   -9    5 o  215.046   7.5324 37581.67  2624.95 37714.09  4551.97 37515.70  3212.97  214.379   13.166  214.697   9.2348 -0.3175049 16.08214 
1 1 1   -3   -9    6 o  163.462   11.000 21885.50  2896.79   0.0000   0.0000 21885.50  2896.79  ?   ?   163.462   11.000 0.000000 10.99967 
1 1 1   -3   -9    7 o  388.478   22.510 126027.40 14110.33   0.0000   0.0000 126027.40 14110.33  ?   ?   388.478   22.510 0.000000 22.51026 
1 1 1   -3   -9    8 o  296.171   17.633 72552.72  8424.55 72552.72  8424.55   0.0000   0.0000  296.171   17.633  ?   ?  0.000000 17.63268 
1 1 1   -3   -9    9 o  179.391   12.263 26426.92  3543.72 26426.92  3543.72   0.0000   0.0000  179.391   12.263  ?   ?  0.000000 12.26346 
1 1 1   -3   -9   10 o   58.754   6.3583  2836.86  595.722  3741.26  997.205  2335.00  742.843   67.115   9.4288   52.820   9.0013 14.29565 13.03550 
1 1 1   -3   -9   11 o  129.255   7.1769 13628.61  1497.36 14356.36  2045.87 12789.04  2197.44  132.330   9.6058  124.622   10.994 7.708160 14.59901 
1 1 1   -3   -9   12 o  241.725   7.2723 47559.29  2848.71 48042.12  4004.92 47064.83  4052.87  242.422   10.195  239.895   10.425 2.526886 14.58127 
1 1 1   -3   -9   13 o  145.351   5.1267 17164.77  1207.57 17537.14  1676.96 16763.72  1740.32  146.743   7.0519  143.226   7.5244 3.516724 10.31247 
1 1 1   -3   -9   14 o  127.896   4.8234 13291.68  999.690 13889.71  1384.76 12640.76  1444.70  130.420   6.5731  124.304   7.2028 6.116409 9.751214 
1 1 1   -3   -9   15 o  320.189   13.689 85355.40  7102.77 96169.42 10012.41 74400.19 10077.57  335.767   18.472  292.716   21.393 43.05060 28.26449 
1 1 1   -3   -9   16 o  112.690   7.1561 10419.25  1300.06 10539.15  1733.31 10265.06  1965.66  112.793   9.5733  110.893   11.087 1.899170 14.64802 
1 1 1   -3   -9   17 o  117.595   5.3266 11261.86  1015.06 13396.98  1376.24  8714.76  1503.17  127.908   6.6627  102.555   9.1405 25.35217 11.31104 
1 1 1   -3   -9   18 o   94.465   6.7537  7332.26  1027.05  8765.62  1356.44  5406.45  1572.28  103.012   8.1934   79.551   12.617 23.46098 15.04432 
1 1 1   -3   -9   19 o   85.173   6.2493  5961.60  856.547  6080.77  1122.21  5795.27  1325.75   85.601   8.1898   83.052   10.055 2.548569 12.96847 
1 1 1   -3   -9   20 o   87.360   4.8939  6233.32  690.029  5882.10  1120.13  6448.12  875.976   84.214   8.3164   88.659   6.1347 -4.444397 10.33427 
1 1 1   -3   -9   21 o   32.412   7.3172  893.220  375.229  744.972  529.909  1042.31  531.403   30.301   9.6121   34.972   9.2386 -4.670853 13.33208 
1 1 1   -3   -9   22 o  137.099   7.6323 15491.41  1688.96 13890.81  2510.67 16814.50  2282.67  128.098   12.244  142.019   9.9818 -13.92079 15.79702 
1 1 1   -3   -9   23 o  167.793   6.5188 23072.68  1772.56 24549.47  3177.86 22405.71  2135.64  170.683   11.557  164.883   7.9928 5.799454 14.05190 
1 1 1   -3   -9   24 o   69.341   5.3138  3956.56  592.557  4395.09  950.610  3677.89  757.796   72.361   8.2544   66.420   7.1532 5.940727 10.92262 
1 1 1   -3   -9   25 o   99.313   12.724  8538.56  2000.77   0.0000   0.0000  8538.56  2000.77  ?   ?    99.313   12.724 0.000000 12.72444 
1 1 1   -3   -8    1 o  244.161   7.1908 48442.81  2845.16 47858.32  4026.26 49025.80  4021.08  242.323   10.253  245.280   10.116 -2.956802 14.40363 
1 1 1   -3   -8    2 o  210.833   6.2432 36094.93  2133.04 35940.74  3020.09 36248.40  3013.07  210.150   8.8682  211.054   8.8097 -0.9036255 12.50020 
1 1 1   -3   -8    3 f  159.108   5.3421 20544.21  1377.40 19943.27  1949.05 21143.77  1946.82  156.633   7.6786  161.294   7.4482 -4.660812 10.69753 
1 1 1   -3   -8    4 o  130.166   5.4663 13750.25  1153.06 15497.92  1991.77 12869.31  1414.11  137.716   8.9738  125.673   6.9710 12.04390 11.36327 
1 1 1   -3   -8    5 f  176.324   5.6157 25231.73  1604.62 26244.72  2277.43 24233.14  2261.20  179.692   7.8210  172.650   8.0819 7.042007 11.24656 
1 1 1   -3   -8    6 o  310.431   8.9819 78400.30  4518.46 80898.54  6393.31 75907.13  6386.83  314.736   12.535  304.795   12.931 9.940857 18.00913 
1 1 1   -3   -8    7 o  294.208   12.131 70654.66  5783.58   0.0000   0.0000 70654.66  5783.58  ?   ?   294.208   12.131 0.000000 12.13074 
1 1 1   -3   -8    8 o  138.849   9.8882 15778.03  2210.39   0.0000   0.0000 15778.03  2210.39  ?   ?   138.849   9.8882 0.000000 9.888214 
1 1 1   -3   -8    9 o  110.023   6.4961  9864.69  1153.09  9376.57  1689.36 10290.46  1577.79  106.848   9.8681  112.128   8.7526 -5.280228 13.19042 
1 1 1   -3   -8   11 o   58.339   7.5030  2812.46  692.887  2812.46  692.887   0.0000   0.0000   58.339   7.5030  ?   ?  0.000000 7.502993 
1 1 1   -3   -8   12 o  312.498   9.1705 79592.68  4644.06 84382.23  6553.23 74760.61  6582.25  320.928   12.601  301.845   13.457 19.08377 18.43515 
1 1 1   -3   -8   13 o  374.521   10.949 114817.10  6645.32 127503.80  9386.96 102071.10  9408.89  393.056   14.737  350.843   16.549 42.21237 22.15968 
1 1 1   -3   -8   14 o  103.403   4.5629  8682.37  764.599  9627.91  1050.14  7615.63  1115.42  108.639   5.9881   96.424   7.1901 12.21538 9.357038 
1 1 1   -3   -8   15 o  241.243   10.699 47845.27  4182.67 51239.25  5858.74 44317.27  5973.30  247.695   14.661  229.561   16.160 18.13454 21.81955 
1 1 1   -3   -8   17 o   52.520   5.0763  2265.75  426.655  2056.27  651.962  2422.67  564.259   49.401   8.4475   54.087   6.5727 -4.686802 10.70329 
1 1 1   -3   -8   18 o   66.222   5.8707  3603.58  623.477  2982.39  784.204  4670.85  1027.90   59.733   8.3278   74.936   8.6217 -15.20300 11.98693 
1 1 1   -3   -8   19 o   77.557   9.8173  5048.39  1206.24   0.0000   0.0000  5048.39  1206.24  ?   ?    77.557   9.8173 0.000000 9.817327 
1 1 1   -3   -8   20 o  107.529   5.2468  9428.11  914.275  9936.00  1539.22  9151.23  1136.48  109.444   8.7519  105.528   6.6802 3.916191 11.01001 
1 1 1   -3   -8   21 o   96.738   4.0887  7606.50  640.976  7845.45  919.641  7380.76  893.864   97.919   5.8218   94.962   5.8368 2.956757 8.243842 
1 1 1   -3   -8   22 o  117.605   7.3931 11378.66  1401.82  9702.50  2180.47 12559.52  1830.17  106.904   12.843  123.071   9.2441 -16.16689 15.82427 
1 1 1   -3   -8   23 o  110.689   6.6407 10084.83  1185.66 12294.23  1941.34  8770.43  1497.37  121.123   9.9793  102.477   9.1118 18.64619 13.51337 
1 1 1   -3   -8   24 o   97.724   5.5624  7836.24  877.234  8358.12  1435.77  7525.38  1108.12   99.966   8.9580   95.348   7.2253 4.617493 11.50873 
1 1 1   -3   -8   25 o  131.408   12.157 14888.51  2559.41   0.0000   0.0000 14888.51  2559.41  ?   ?   131.408   12.157 0.000000 12.15660 
1 1 1   -3   -8   26 o   68.301   6.8048  3872.87  743.156  5549.09  2035.74  3615.14  798.245   78.117   16.594   65.761   7.6325 12.35582 18.26471 
1 1 1   -3   -7    1 o  197.355   8.7468 31748.59  2797.38 34987.06  3953.14 28500.40  3959.06  206.327   11.873  185.822   13.234 20.50426 17.77936 
1 1 1   -3   -7    2 o   92.057   5.8023  6911.91  861.168  7584.27  1204.77  6209.49  1231.42   96.206   7.7946   86.828   8.8765 9.378792 11.81304 
1 1 1   -3   -7    3 o  106.891   5.9797  9311.87  1031.66  8558.80  1443.86 10097.32  1474.59  102.102   8.8128  111.043   8.2535 -8.940994 12.07420 
1 1 1   -3   -7    4 o  414.686   16.723 142097.30 11237.73 148591.20 15886.05 135592.70 15899.05  419.555   23.459  399.895   24.654 19.66095 34.03189 
1 1 1   -3   -7    5 o  136.676   6.9079 15220.59  1525.06 17381.19  2152.82 13044.10  2160.71  145.790   9.1588  125.979   10.685 19.81013 14.07274 
1 1 1   -3   -7    6 f  202.748   8.8712 33457.02  2914.70 32749.04  4105.99 34176.14  4138.21  199.722   12.753  204.079   12.574 -4.357864 17.90933 
1 1 1   -3   -7    7 o  236.654   10.137 45621.51  3887.43 51355.55  5492.06 39864.06  5503.27  250.197   13.597  219.902   15.543 30.29474 20.65090 
1 1 1   -3   -7    8 o  138.698   4.9290 15606.06  1107.86 16546.69  1571.83 14677.47  1561.73  142.739   6.7953  134.225   7.2063 8.514954 9.904832 
1 1 1   -3   -7    9 o  242.156   14.755 48205.89  5762.55   0.0000   0.0000 48205.89  5762.55  ?   ?   242.156   14.755 0.000000 14.75501 
1 1 1   -3   -7   10 o  278.042   11.139 63049.29  5019.14   0.0000   0.0000 63049.29  5019.14  ?   ?   278.042   11.139 0.000000 11.13943 
1 1 1   -3   -7   11 o  249.786   15.009 51371.21  6047.31 51371.21  6047.31   0.0000   0.0000  249.786   15.009  ?   ?  0.000000 15.00919 
1 1 1   -3   -7   12 o  194.973   12.322 31213.07  3873.29 31213.07  3873.29   0.0000   0.0000  194.973   12.322  ?   ?  0.000000 12.32223 
1 1 1   -3   -7   13 o  349.676   9.7986 99760.90  5552.49 96952.73  7827.85 102604.60  7877.19  343.467   14.064  353.446   13.753 -9.978302 19.67054 
1 1 1   -3   -7   14 o  221.960   6.5800 40075.46  2366.79 41102.61  3351.83 39054.04  3342.49  224.365   9.2187  218.663   9.4328 5.701965 13.18947 
1 1 1   -3   -7   15 o  248.285   15.279 51442.33  6117.79 51442.33  6117.79   0.0000   0.0000  248.285   15.279  ?   ?  0.000000 15.27922 
1 1 1   -3   -7   16 o   29.115   6.6330  718.513  305.973  855.159  580.787  666.018  359.979   32.329   10.035   28.109   7.6832 4.219599 12.63891 
1 1 1   -3   -7   17 o  127.261   4.6376 13169.81  956.414 14008.14  1364.81 12360.88  1340.66  131.033   6.4274  122.862   6.7596 8.171272 9.327543 
1 1 1   -3   -7   18 o  106.235   4.8991  9184.50  843.412  9248.69  1434.10  9150.56  1042.82  105.832   8.4319  105.738   6.1120 0.9458160E-01 10.41406 
1 1 1   -3   -7   19 o  231.299   9.7471 44187.07  3653.45 40331.91  5107.96 48224.99  5227.63  218.039   14.540  239.197   13.542 -21.15720 19.86922 
1 1 1   -3   -7   20 o   92.034   4.8124  6919.44  715.246  6802.95  1182.62  6986.63  898.121   90.570   8.1447   92.267   6.0400 -1.696571 10.13988 
1 1 1   -3   -7   21 o  119.910   5.3898 11720.13  1047.33 11115.53  1746.19 12059.82  1308.89  115.718   9.3928  121.262   6.6866 -5.544121 11.52976 
1 1 1   -3   -7   22 o  118.506   6.9786 11525.16  1334.26 12878.16  2136.91 10660.63  1708.15  124.265   10.716  113.372   9.3817 10.89238 14.24284 
1 1 1   -3   -7   23 o   50.329   14.029  2229.35  1187.05   0.0000   0.0000  2229.35  1187.05  ?   ?    50.329   14.029 0.000000 14.02893 
1 1 1   -3   -7   24 o   32.145   8.4926  885.219  449.022   0.0000   0.0000  885.219  449.022  ?   ?    32.145   8.4926 0.000000 8.492614 
1 1 1   -3   -7   25 o   49.518   15.491  2198.64  1380.93   0.0000   0.0000  2198.64  1380.93  ?   ?    49.518   15.491 0.000000 15.49145 
1 1 1   -3   -7   26 f   76.418   5.6364  4806.70  693.069  4685.17  1012.75  4913.75  950.502   74.700   8.5186   76.747   7.7486 -2.047333 11.51549 
1 1 1   -3   -6    1 o  211.355   6.4003 36362.94  2192.13 35590.50  3100.58 37134.94  3099.71  208.592   9.1725  213.112   8.9755 -4.520523 12.83334 
1 1 1   -3   -6    2 o  283.992   11.793 66374.32  5427.53 65990.45  7682.92 66756.76  7668.48  280.390   16.989  282.096   16.852 -1.706146 23.92905 
1 1 1   -3   -6    3 f  102.867   4.1752  8590.23  696.008  8915.59  984.787  8265.51  983.821  104.542   5.8362  100.618   6.0620 3.923271 8.414828 
1 1 1   -3   -6    4 o   84.859   4.5429  5863.65  622.458  5817.62  760.193  5957.29  1084.31   84.417   5.5886   85.107   7.9542 -0.6904144 9.721218 
1 1 1   -3   -6    5 o  303.768   8.8130 75296.84  4338.34 75456.31  6135.16 75137.34  6135.52  303.015   12.494  302.364   12.522 0.6505432 17.68892 
1 1 1   -3   -6    6 o  281.872   11.660 65054.70  5326.04 66824.64  7538.96 63291.13  7525.37  283.769   16.465  275.962   16.909 7.807220 23.60116 
1 1 1   -3   -6    7 o  438.891   17.607 159170.30 12522.93 162683.41 17701.18 155650.20 17719.03  438.776   24.998  428.716   25.622 10.06030 35.79618 
1 1 1   -3   -6    8 o  374.527   21.698 116908.30 13112.71 116908.30 13112.71   0.0000   0.0000  374.527   21.698  ?   ?  0.000000 21.69792 
1 1 1   -3   -6    9 o  236.862   6.7764 45563.16  2601.06 42029.41  3665.62 49146.80  3691.42  227.191   9.9564  245.756   9.2690 -18.56538 13.60308 
1 1 1   -3   -6   10 o  157.080   7.5153 20049.33  1913.03   0.0000   0.0000 20049.33  1913.03  ?   ?   157.080   7.5153 0.000000 7.515283 
1 1 1   -3   -6   11 o  242.843   14.719 48505.31  5765.15   0.0000   0.0000 48505.31  5765.15  ?   ?   242.843   14.719 0.000000 14.71918 
1 1 1   -3   -6   12 o  293.476   17.293 71221.74  8188.17 71221.74  8188.17   0.0000   0.0000  293.476   17.293  ?   ?  0.000000 17.29345 
1 1 1   -3   -6   13 o  331.008   19.438 91252.76 10381.08 91252.76 10381.08   0.0000   0.0000  331.008   19.438  ?   ?  0.000000 19.43830 
1 1 1   -3   -6   14 o  219.004   7.6031 39040.94  2698.34 40932.40  4696.63 38108.98  3296.75  222.887   13.060  216.111   9.4136 6.776932 16.09905 
1 1 1   -3   -6   15 o   88.377   3.9225  6338.46  561.771  6264.27  798.274  6411.25  790.709   87.604   5.6532   88.644   5.5321 -1.039581 7.909653 
1 1 1   -3   -6   16 o  146.905   7.3442 17606.22  1748.38 16268.83  2501.51 18883.47  2444.62  140.186   11.102  151.378   10.022 -11.19209 14.95662 
1 1 1   -3   -6   17 o  126.833   4.7563 13081.01  977.598 13903.13  1388.55 12272.97  1376.59  130.381   6.5933  122.410   6.9684 7.970993 9.593225 
1 1 1   -3   -6   18 o  148.397   5.1970 17930.97  1249.77 19183.62  1779.69 16712.21  1755.44  153.155   7.1706  142.668   7.6204 10.48715 10.46367 
1 1 1   -3   -6   19 o  180.769   8.5429 26855.56  2502.57 30278.08  3514.33 23334.53  3564.55  190.570   11.433  166.354   13.335 24.21671 17.56464 
1 1 1   -3   -6   20 o   30.018   5.6162  758.905  263.151  682.559  379.373  829.703  365.328   28.410   7.9351   31.190   7.3486 -2.780005 10.81514 
1 1 1   -3   -6   21 o  169.186   5.6739 23363.44  1555.63 23798.69  2210.10 22936.06  2190.01  170.138   8.0160  167.003   8.0922 3.135040 11.39031 
1 1 1   -3   -6   22 o  159.866   8.5801 21059.26  2214.71 17073.54  3263.95 24460.11  3014.98  141.710   14.414  171.470   10.907 -29.75935 18.07526 
1 1 1   -3   -6   23 o   92.051   5.4014  6940.68  802.208  8249.32  1592.98  6496.04  928.542   99.145   10.054   88.826   6.4958 10.31943 11.96974 
1 1 1   -3   -6   24 o  124.222   9.8105 12922.21  1958.83 12922.21  1958.83   0.0000   0.0000  124.222   9.8105  ?   ?  0.000000 9.810527 
1 1 1   -3   -6   25 o  108.981   7.4322  9874.84  1304.74 11128.47  1706.03  8108.49  2025.08  114.948   9.2366   95.991   13.382 18.95638 16.26043 
1 1 1   -3   -6   26 o   86.161   5.1927  6092.79  721.651  6172.47  1052.34  6022.06  991.510   86.100   7.6209   85.144   7.2552 0.9561920 10.52219 
1 1 1   -3   -5    1 o  163.365   5.3409 21697.11  1413.92 22831.48  2001.49 20567.04  1997.69  167.326   7.3813  158.758   7.7649 8.568405 10.71344 
1 1 1   -3   -5    2 o  151.028   5.1019 18538.15  1248.67 18703.18  1766.42 18373.33  1765.35  151.470   7.1964  150.120   7.2566 1.349228 10.21989 
1 1 1   -3   -5    3 o  200.329   7.1553 32716.26  2322.88 33224.18  2844.01 31698.44  4025.96  201.584   8.7060  195.500   12.778 6.084320 15.46192 
1 1 1   -3   -5    4 o  242.528   7.2313 47959.26  2842.08 46141.99  4017.73 49779.39  4020.89  237.081   10.458  246.364   10.071 -9.283340 14.51867 
1 1 1   -3   -5    5 o   89.565   3.9563  6511.62  574.226  6405.45  811.577  6618.06  812.581   88.567   5.6846   90.041   5.5966 -1.474426 7.977273 
1 1 1   -3   -5    6 o  230.558   6.9719 43286.96  2604.88 43405.77  3684.11 43168.18  3683.62  230.299   9.8715  229.662   9.8976 0.6371765 13.97890 
1 1 1   -3   -5    7 o  307.969   9.8149 77475.91  4898.34 73807.80  5990.22 84878.70  8509.81  299.891   12.326  319.606   16.487 -19.71497 20.58490 
1 1 1   -3   -5    8 o  293.495   12.117 70476.26  5762.86 72144.70  8140.24 68799.86  8159.62  295.075   17.097  287.952   17.570 7.123260 24.51550 
1 1 1   -3   -5    9 o  214.980   8.9716 37610.66  3125.53 32763.91  4392.07 42583.45  4448.81  199.629   13.659  228.038   12.082 -28.40849 18.23537 
1 1 1   -3   -5   10 o  343.368   11.315 96142.76  6295.81 102859.70 10902.75 92782.51  7711.44  352.583   19.154  336.715   14.132 15.86829 23.80310 
1 1 1   -3   -5   11 o  236.236   10.001 45451.40  3828.67   0.0000   0.0000 45451.40  3828.67  ?   ?   236.236   10.001 0.000000 10.00105 
1 1 1   -3   -5   12 o  128.092   9.6140 13436.24  1981.08   0.0000   0.0000 13436.24  1981.08  ?   ?   128.092   9.6140 0.000000 9.614043 
1 1 1   -3   -5   13 o  512.861   16.662 216758.00 13847.83 220597.00 16957.99 209074.50 23991.01  515.287   20.308  493.606   30.137 21.68109 36.34070 
1 1 1   -3   -5   14 o   78.442   5.7973  5024.88  731.712  5024.88  731.712   0.0000   0.0000   78.442   5.7973  ?   ?  0.000000 5.797284 
1 1 1   -3   -5   15 o   38.833   4.6511  1241.80  286.870  1225.67  366.747  1267.23  460.447   38.357   6.1048   38.781   7.5984 -0.4238129 9.747008 
1 1 1   -3   -5   16 o  319.609   13.200 84485.07  6836.70 83994.54  9694.71 84970.34  9642.59  314.702   19.100  316.694   18.874 -1.992096 26.85264 
1 1 1   -3   -5   17 o  176.022   5.6835 25227.01  1621.20 25828.13  2295.49 24628.77  2289.98  177.691   7.9717  173.480   8.1457 4.210938 11.39737 
1 1 1   -3   -5   18 o   91.654   5.7361  6873.17  847.688  5912.40  1148.36  8023.50  1256.56   84.464   8.5055   98.647   7.9273 -14.18320 11.62690 
1 1 1   -3   -5   19 o   33.682   6.7895  960.124  357.789  669.294  441.234  1518.50  611.384   28.499   8.7307   42.152   9.2080 -13.65270 12.68907 
1 1 1   -3   -5   20 o   63.312   3.9837  3272.28  406.640  3765.93  609.604  2876.53  545.820   67.706   5.6064   59.084   5.7744 8.622108 8.048359 
1 1 1   -3   -5   21 o  213.415   13.737 38732.17  4725.79   0.0000   0.0000 38732.17  4725.79  ?   ?   213.415   13.737 0.000000 13.73748 
1 1 1   -3   -5   22 o  291.250   12.573 70879.66  5934.00 68179.55  8467.53 73485.48  8318.37  279.989   18.771  291.841   17.672 -11.85172 25.78066 
1 1 1   -3   -5   23 o  117.199   5.6711 11217.78  1077.07 11507.91  1797.69 11055.30  1345.26  117.508   9.5224  115.854   7.2010 1.653831 11.93860 
1 1 1   -3   -5   24 o  223.646   14.502 43193.52  5227.63 43193.52  5227.63   0.0000   0.0000  223.646   14.502  ?   ?  0.000000 14.50227 
1 1 1   -3   -5   25 o  149.091   5.5812 18225.71  1348.45 18298.97  1915.44 18153.72  1898.67  148.270   8.0015  147.698   7.9621 0.5720367 11.28794 
1 1 1   -3   -5   26 o  143.249   6.2884 16867.25  1459.79 16955.95  1847.46 16719.83  2381.76  142.782   8.0169  140.477   10.539 2.304947 13.24187 
1 1 1   -3   -4    1 o  350.557   13.891 101320.30  7891.22 112372.60 11169.28 90305.05 11150.48  366.074   18.892  326.648   21.179 39.42648 28.38073 
1 1 1   -3   -4    2 o  357.051   14.539 105306.20  8412.14 98318.65 11899.46 112286.90 11893.66  340.454   21.681  364.987   20.187 -24.53311 29.62403 
1 1 1   -3   -4    3 o  106.525   5.8937  9253.59  1013.45  9883.87  1442.70  8639.58  1423.96  109.791   8.1671  102.529   8.6511 7.262306 11.89722 
1 1 1   -3   -4    4 o  311.325   12.350 79850.92  6230.93 90895.42  8824.63 68870.13  8799.14  330.028   16.500  285.285   19.144 44.74365 25.27341 
1 1 1   -3   -4    5 o   86.163   3.7472  6025.30  523.216  6442.12  740.946  5610.74  738.937   88.879   5.1667   82.883   5.5334 5.995804 7.570526 
1 1 1   -3   -4    6 o  197.855   8.7289 32004.04  2798.75 31925.38  3950.43 32083.32  3965.67  196.328   12.482  196.809   12.499 -0.4808655 17.66390 
1 1 1   -3   -4    7 o  143.616   4.8206 16752.99  1121.92 15611.12  1578.43 17918.93  1594.98  138.264   7.0683  148.369   6.6337 -10.10429 9.693635 
1 1 1   -3   -4    8 o  101.053   4.0622  8285.42  665.216  8085.47  940.058  8485.97  941.459   99.583   5.8510  102.041   5.7164 -2.458954 8.179888 
1 1 1   -3   -4    9 o  229.069   9.1731 42740.84  3405.15 50704.80  4833.37 34892.81  4798.06  249.040   11.976  205.679   14.488 43.36017 18.79707 
1 1 1   -3   -4   10 o  628.925   20.387 327430.69 20777.80 311708.09 35993.79 335288.31 25445.54  598.018   37.328  633.220   24.797 -35.20233 44.81364 
1 1 1   -3   -4   11 o  356.096   14.498 103839.60  8366.24 95080.23 11839.38 112576.10 11823.93  337.885   21.738  368.570   19.870 -30.68478 29.45061 
1 1 1   -3   -4   12 o  113.993   8.9851 10639.49  1646.34   0.0000   0.0000 10639.49  1646.34  ?   ?   113.993   8.9851 0.000000 8.985094 
1 1 1   -3   -4   13 o   56.850   9.0366  2695.59  804.649   0.0000   0.0000  2695.59  804.649  ?   ?    56.850   9.0366 0.000000 9.036609 
1 1 1   -3   -4   14 o  273.113   9.3067 60797.99  4119.04 66112.09  7126.78 58132.41  5047.47  282.878   15.607  266.605   11.683 16.27255 19.49541 
1 1 1   -3   -4   15 o  283.190   12.031 65804.27  5521.33 65804.27  5521.33   0.0000   0.0000  283.190   12.031  ?   ?  0.000000 12.03122 
1 1 1   -3   -4   16 o  228.261   14.269 43351.55  5251.77 43351.55  5251.77   0.0000   0.0000  228.261   14.269  ?   ?  0.000000 14.26931 
1 1 1   -3   -4   17 o  118.084   4.4836 11331.26  857.973 11589.47  1216.28 11075.51  1210.46  119.085   6.3253  116.388   6.4429 2.696640 9.028825 
1 1 1   -3   -4   18 o   33.152   6.5641  928.346  340.170  947.907  425.327  893.622  566.679   33.356   7.9763   32.769   9.8637 0.5870056 12.68513 
1 1 1   -3   -4   20 o   74.696   4.9491  4565.53  595.679  4729.60  1174.39  4508.69  691.193   74.967   9.9098   74.092   5.8031 0.8751373 11.48389 
1 1 1   -3   -4   21 o   90.650   4.4112  6690.97  648.011  7245.85  941.872  6192.26  892.936   93.907   6.2245   86.745   6.3973 7.162346 8.925785 
1 1 1   -3   -4   23 o  142.062   7.7030 16633.53  1766.71 17490.73  2379.86 15581.18  2636.89  144.777   10.209  135.803   12.109 8.973953 15.83836 
1 1 1   -3   -4   24 o  184.663   8.7449 28279.68  2616.91 28097.09  3607.74 28482.42  3801.61  181.662   12.328  182.464   12.941 -0.8022919 17.87302 
1 1 1   -3   -4   25 o   92.430   7.0288  7090.52  1044.93  6891.07  1315.42  7431.61  1720.23   90.396   9.1036   92.772   11.703 -2.376411 14.82659 
1 1 1   -3   -4   26 o   42.945   15.067  1510.47  1296.95   0.0000   0.0000  1510.47  1296.95  ?   ?    42.945   15.067 0.000000 15.06663 
1 1 1   -3   -3    1 o  464.037   12.688 176495.91  9541.01 176763.09 13493.58 176228.70 13492.46  461.698   18.035  460.984   18.061 0.7139587 25.52388 
1 1 1   -3   -3    2 o  286.638   8.2513 66904.88  3832.77 66610.04  5419.90 67199.80  5420.81  285.283   11.724  286.556   11.673 -1.272369 16.54420 
1 1 1   -3   -3    3 o  303.440   12.393 75500.65  6094.20 76749.43  8624.00 74255.05  8613.01  303.643   17.602  298.524   17.887 5.119751 25.09481 
1 1 1   -3   -3    4 o   88.119   5.5248  6333.03  784.941  6072.39  1115.72  6588.46  1104.51   85.948   8.1063   89.619   7.6795 -3.670479 11.16629 
1 1 1   -3   -3    5 o   31.564   6.9897  843.047  348.090   0.0000   0.0000  843.047  348.090  ?   ?    31.564   6.9897 0.000000 6.989672 
1 1 1   -3   -3    6 o  149.270   5.7171 18123.30  1382.96 17749.76  1692.17 18874.65  2399.90  147.574   7.0758  151.460   9.8309 -3.886017 12.11255 
1 1 1   -3   -3    7 f  141.083   4.7860 16170.94  1094.23 15996.84  1546.84 16345.33  1548.09  140.130   6.8118  141.656   6.7438 -1.525726 9.585377 
1 1 1   -3   -3    8 o  193.445   5.9740 30427.13  1872.74 29840.96  2647.84 31013.85  2649.07  191.224   8.5446  194.972   8.3843 -3.747589 11.97108 
1 1 1   -3   -3    9 o  100.983   5.6819  8308.07  926.042  9264.90  1322.84  7388.56  1296.79  106.426   7.7227   94.866   8.5264 11.56010 11.50387 
1 1 1   -3   -3   10 o  346.002   13.485 97979.73  7561.09 109560.20 10709.31 86469.52 10676.76  364.412   18.135  322.320   20.548 42.09149 27.40585 
1 1 1   -3   -3   11 o   61.596   3.2090  3084.19  319.210  3117.65  451.985  3050.90  450.880   61.831   4.5427   61.158   4.5827 0.6727219 6.452667 
1 1 1   -3   -3   12 o  194.279   8.3696 30697.37  2635.02 27921.33  3706.48 33534.17  3746.82  184.456   12.473  202.408   11.470 -17.95270 16.94524 
1 1 1   -3   -3   13 o  285.321   9.7230 66325.97  4495.61 67686.91  5503.51 63596.77  7793.62  287.860   11.798  277.189   17.439 10.67084 21.05503 
1 1 1   -3   -3   14 o  701.055   28.655 420275.81 32554.27   0.0000   0.0000 420275.81 32554.27  ?   ?   701.055   28.655 0.000000 28.65495 
1 1 1   -3   -3   15 o  158.875   10.860 20750.05  2779.29   0.0000   0.0000 20750.05  2779.29  ?   ?   158.875   10.860 0.000000 10.86009 
1 1 1   -3   -3   17 o   66.899   9.2958  3738.90  980.541  3738.90  980.541   0.0000   0.0000   66.899   9.2958  ?   ?  0.000000 9.295769 
1 1 1   -3   -3   18 f   70.971   5.6724  4130.50  646.931  4396.22  878.257  3815.28  956.544   72.911   7.5421   67.573   8.9559 5.338264 11.70865 
1 1 1   -3   -3   19 o   31.024   6.4699  815.234  314.742  622.271  388.273  1185.02  537.495   27.359   8.1488   37.214   9.0092 -9.855053 12.14778 
1 1 1   -3   -3   20 o  134.373   5.7003 14738.91  1241.26 15407.45  1522.05 13411.39  2144.79  137.163   6.8476  126.648   10.546 10.51397 12.57421 
1 1 1   -3   -3   22 o  157.599   11.862 20829.56  3007.33 20829.56  3007.33   0.0000   0.0000  157.599   11.862  ?   ?  0.000000 11.86230 
1 1 1   -3   -3   23 o   40.488   6.4010  1373.43  406.022  1415.78  618.169  1341.30  538.454   40.559   9.5612   39.584   8.6369 0.9748421 12.88461 
1 1 1   -3   -3   24 f  121.500   9.6869 12387.52  1891.44 12387.52  1891.44   0.0000   0.0000  121.500   9.6869  ?   ?  0.000000 9.686904 
1 1 1   -3   -3   25 o   91.900   4.9542  6928.00  735.078  7098.51  1074.25  6777.86  1008.02   92.398   7.2322   90.367   6.9363 2.030312 10.02082 
1 1 1   -3   -3   26 o   35.193   7.1515  1059.37  393.955  992.094  592.855  1112.57  527.182   33.994   10.057   35.793   9.0759 -1.798317 13.54644 
1 1 1   -3   -2    1 o  362.636   11.695 107476.10  6872.77 105855.00  8415.81 110722.00 11908.48  359.077   14.463  364.446   20.243 -5.369446 24.87897 
1 1 1   -3   -2    2 o  453.838   12.403 168551.20  9121.82 168119.30 12900.34 168983.09 12900.06  450.981   17.652  452.161   17.605 -1.180603 24.93047 
1 1 1   -3   -2    3 o  240.565   6.7730 47038.42  2640.41 48231.65  3734.94 45846.26  3733.27  243.233   9.4756  237.104   9.7161 6.128296 13.57165 
1 1 1   -3   -2    4 o  431.952   17.278 154611.59 12094.58 153056.20 17100.08 156168.50 17108.56  424.035   24.996  428.547   24.741 -4.511139 35.16932 
1 1 1   -3   -2    5 o   96.647   4.6589  7583.10  729.666  4037.31  1015.50 11367.58  1049.12   69.733   9.2120  118.287   5.4731 -48.55486 10.71519 
1 1 1   -3   -2    6 o  120.932   4.3022 11874.36  843.116 11642.18  1191.63 12107.10  1193.06  119.454   6.1769  121.988   6.0352 -2.534309 8.635833 
1 1 1   -3   -2    7 o   62.423   4.0395  3176.67  406.436  2952.40  498.337  3622.23  702.401   60.046   5.1718   66.360   6.6199 -6.314697 8.400676 
1 1 1   -3   -2    8 o  150.260   5.0468 18343.73  1228.91 18872.82  1738.68 17815.55  1737.19  152.215   7.0486  147.868   7.2497 4.347595 10.11142 
1 1 1   -3   -2    9 o  133.393   6.7143 14505.48  1446.75 11349.13  2047.06 17655.39  2044.97  117.307   10.893  146.930   8.6264 -29.62246 13.89485 
1 1 1   -3   -2   10 o  279.843   11.480 63946.81  5206.22 65616.00  7373.34 62287.20  7352.13  281.951   16.206  274.558   16.602 7.392914 23.20043 
1 1 1   -3   -2   11 o  145.057   7.0914 17093.64  1666.96 20017.72  2353.33 14149.01  2361.58  156.553   9.3182  131.249   11.211 25.30463 14.57778 
1 1 1   -3   -2   12 o  228.977   9.7263 42698.43  3609.07 42087.06  5091.95 43315.61  5116.13  226.312   13.952  229.636   13.812 -3.323120 19.63283 
1 1 1   -3   -2   13 o  172.792   6.3296 24248.80  1772.38 22771.59  3055.18 24998.13  2175.95  166.631   11.382  175.346   7.6577 -8.714554 13.71846 
1 1 1   -3   -2   14 o  420.660   11.334 144625.59  7726.57 146075.00 10928.83 143177.20 10925.21  420.958   16.021  416.691   16.179 4.267090 22.76906 
1 1 1   -3   -2   16 o  149.172   10.311 18329.75  2477.32   0.0000   0.0000 18329.75  2477.32  ?   ?   149.172   10.311 0.000000 10.31129 
1 1 1   -3   -2   17 o  164.806   6.3983 22139.00  1708.81 23128.88  2093.78 20164.46  2957.15  168.230   7.6802  155.760   11.803 12.47043 14.08198 
1 1 1   -3   -2   18 o  123.991   9.2995 12720.80  1854.93 12720.80  1854.93   0.0000   0.0000  123.991   9.2995  ?   ?  0.000000 9.299472 
1 1 1   -3   -2   19 o  101.195   4.0854  8325.49  669.952  8694.39  957.690  7971.95  937.541  103.084   5.7560   98.671   5.8902 4.412498 8.235630 
1 1 1   -3   -2   20 o   84.291   4.7561  5805.56  647.004  6427.68  1195.26  5547.72  769.487   87.937   8.4933   82.219   5.8127 5.717506 10.29193 
1 1 1   -3   -2   21 o  151.720   7.4538 18927.45  1832.64 19956.35  2665.15 18004.58  2524.09  154.252   10.729  146.490   10.707 7.761246 15.15717 
1 1 1   -3   -2   22 o   91.492   4.3987  6810.95  652.169  6785.68  935.341  6834.86  909.801   90.893   6.3908   91.261   6.1884 -0.3680649 8.895983 
1 1 1   -3   -2   23 o  115.100   9.4491 11048.25  1746.92 11048.25  1746.92   0.0000   0.0000  115.100   9.4491  ?   ?  0.000000 9.449093 
1 1 1   -3   -2   24 o  111.970   6.8987 10352.89  1245.67 10352.89  1245.67   0.0000   0.0000  111.970   6.8987  ?   ?  0.000000 6.898675 
1 1 1   -3   -2   25 o   50.742   5.5550  2136.88  449.312  2102.88  670.365  2164.61  605.432   49.524   8.6688   50.561   7.6262 -1.037437 11.54582 
1 1 1   -3   -2   26 o   65.829   7.6068  3637.25  796.539  3213.03  1645.20  3767.14  910.351   58.808   16.560   66.689   8.6257 -7.881821 18.67147 
1 1 1   -3   -1    1 o  456.620   18.064 172235.09 13367.04 164513.20 18900.15 179963.09 18907.55  440.683   26.590  461.873   25.358 -21.19064 36.74355 
1 1 1   -3   -1    2 o  172.693   7.7353 24252.19  2164.75 22605.85  3056.57 25909.02  3066.29  165.988   11.433  177.888   10.686 -11.89966 15.64964 
1 1 1   -3   -1    3 o  474.301   15.087 184958.00 11595.81 181220.50 14200.64 192437.00 20088.13  467.650   18.738  476.330   26.124 -8.680298 32.14930 
1 1 1   -3   -1    4 o   81.621   3.2546  5401.99  430.482  4954.55  607.644  5852.83  609.948   77.983   4.8321   84.814   4.4534 -6.831123 6.571327 
1 1 1   -3   -1    5 o  245.002   10.149 49058.50  4029.45 45776.31  5692.28 52355.08  5704.74  235.013   15.025  251.741   14.040 -16.72871 20.56373 
1 1 1   -3   -1    6 o  171.704   7.8038 24043.52  2171.41 24061.85  3066.04 24025.07  3075.65  170.852   11.135  170.709   11.180 0.1423035 15.77876 
1 1 1   -3   -1    7 o  200.392   5.9336 32678.82  1926.89 32465.61  2725.09 32892.02  2724.98  199.298   8.4377  200.614   8.3820 -1.315994 11.89335 
1 1 1   -3   -1    8 o  197.712   7.0344 31846.84  2253.81 31459.34  2758.85 32624.38  3907.97  196.227   8.6759  198.672   12.197 -2.445129 14.96814 
1 1 1   -3   -1   10 o  204.755   6.3250 34052.36  2098.71 33359.12  2967.85 34745.76  2968.20  202.405   9.0483  206.589   8.8660 -4.184158 12.66797 
1 1 1   -3   -1   11 o  280.464   7.6586 63931.65  3480.82 65176.95  4924.00 62687.73  4921.26  282.761   10.746  277.277   10.952 5.484589 15.34365 
1 1 1   -3   -1   12 o  303.177   12.417 75102.59  6100.74 76049.81  8617.83 74151.01  8637.71  303.324   17.608  299.408   17.884 3.916382 25.09742 
1 1 1   -3   -1   13 o  322.463   12.801 85077.00  6689.26 92157.20  9482.53 78063.59  9437.71  333.742   17.595  306.521   19.095 27.22104 25.96534 
1 1 1   -3   -1   14 o  417.550   11.729 142612.41  7936.75 145931.59 11227.02 139296.41 11221.50  420.456   16.477  410.606   16.864 9.849762 23.57773 
1 1 1   -3   -1   15 o  331.709   13.405 90557.13  7205.72 93946.14 10215.19 87200.79 10165.84  334.824   18.904  322.166   19.564 12.65799 27.20531 
1 1 1   -3   -1   16 o  207.184   13.207 35622.42  4411.19 35622.42  4411.19   0.0000   0.0000  207.184   13.207  ?   ?  0.000000 13.20721 
1 1 1   -3   -1   17 o  146.473   7.2572 17522.53  1722.60   0.0000   0.0000 17522.53  1722.60  ?   ?   146.473   7.2572 0.000000 7.257209 
1 1 1   -3   -1   18 o   87.943   8.0753  6395.16  1137.99  6395.16  1137.99   0.0000   0.0000   87.943   8.0753  ?   ?  0.000000 8.075259 
1 1 1   -3   -1   19 o  169.234   7.9279 23511.71  2174.20 23511.71  2174.20   0.0000   0.0000  169.234   7.9279  ?   ?  0.000000 7.927854 
1 1 1   -3   -1   20 o  152.467   5.8644 18994.28  1448.96 19994.42  1789.55 17090.58  2468.95  156.134   7.0728  142.858   10.743 13.27567 12.86256 
1 1 1   -3   -1   21 o  146.094   7.6212 17612.01  1798.06 15680.01  2592.44 19402.94  2496.00  136.070   11.876  152.309   10.171 -16.23950 15.63609 
1 1 1   -3   -1   22 o   99.929   5.4993  8169.41  887.126  8327.00  1067.11  7816.81  1596.22  100.687   6.5761   96.568   10.362 4.118164 12.27258 
1 1 1   -3   -1   23 o  193.695   12.837 31906.01  4006.50 31906.01  4006.50   0.0000   0.0000  193.695   12.837  ?   ?  0.000000 12.83688 
1 1 1   -3   -1   24 o   46.943   5.3569  1825.26  400.217  1952.23  622.416  1735.76  522.572   47.893   8.3217   45.326   7.3674 2.566162 11.11436 
1 1 1   -3   -1   25 o   70.156   5.0022  4052.44  564.970  3999.70  833.615  4097.25  768.346   68.994   7.5809   70.063   6.8551 -1.069405 10.22066 
1 1 1   -3   -1   26 o   77.920   7.6539  5081.84  953.999  4809.48  1826.79  5183.97  1118.66   72.178   16.035   78.245   8.9854 -6.067322 18.38076 
1 1 1   -3    0    1 o  194.994   8.5626 30943.73  2705.73 32825.12  3825.10 29059.63  3827.86  200.093   11.849  188.070   12.633 12.02312 17.32051 
1 1 1   -3    0    2 o  149.364   7.0678 18130.79  1710.75 17649.54  2421.28 18610.53  2417.46  146.777   10.244  150.784   9.9494 -4.007065 14.28029 
1 1 1   -3    0    3 o  428.584   11.445 150081.09  7949.15 152103.50 11242.07 148058.91 11241.51  429.697   16.145  423.849   16.367 5.847870 22.98943 
1 1 1   -3    0    4 o  172.809   6.3918 24267.20  1789.98 22277.86  3101.43 25260.81  2191.88  164.612   11.703  176.199   7.6764 -11.58682 13.99568 
1 1 1   -3    0    5 o   77.938   5.2417  4955.40  658.176  5419.32  928.250  4486.34  933.373   81.301   7.1172   73.796   7.9293 7.505173 10.65497 
1 1 1   -3    0    6 o  154.630   4.9823 19426.12  1248.48 19636.10  1765.98 19216.31  1765.25  155.258   7.0190  153.581   7.0927 1.677216 9.978640 
1 1 1   -3    0    7 o  131.971   4.6002 14149.00  983.810 13935.99  1391.19 14362.09  1391.45  130.628   6.5932  132.790   6.4662 -2.161636 9.234801 
1 1 1   -3    0    8 o  195.584   6.0789 31120.75  1926.69 32731.77  2726.25 29513.29  2723.24  200.214   8.4026  190.037   8.8428 10.17670 12.19837 
1 1 1   -3    0    9 o  253.134   10.559 52388.61  4331.24 53592.72  6134.04 51191.34  6116.58  254.473   14.940  248.576   15.258 5.897278 21.35457 
1 1 1   -3    0   10 o  286.410   11.886 67026.89  5516.64 60873.14  7806.70 73164.92  7796.72  270.966   17.879  297.746   16.220 -26.78046 24.14017 
1 1 1   -3    0   11 o  105.980   5.8618  9145.09  1002.82  8461.87  1402.74  9859.28  1434.17  101.634   8.5976  109.819   8.1162 -8.185181 11.82335 
1 1 1   -3    0   12 o  418.564   16.787 144195.00 11386.53 147859.41 16094.40 140522.80 16111.58  419.994   23.744  409.018   24.419 10.97681 34.05983 
1 1 1   -3    0   13 o  274.232   7.8427 61165.93  3485.29 60383.49  4930.38 61947.46  4927.51  271.941   11.188  275.468   11.038 -3.527283 15.71664 
1 1 1   -3    0   14 o  245.582   7.1607 49048.21  2849.75 50457.26  4033.64 47644.04  4026.67  248.647   10.011  241.567   10.286 7.079437 14.35324 
1 1 1   -3    0   15 o   87.615   5.8196  6266.81  821.582  6090.06  1191.83  6426.86  1134.10   85.967   8.6737   88.442   7.9995 -2.474991 11.79940 
1 1 1   -3    0   16 o  130.115   5.5650 13770.26  1173.41 12544.80  2054.47 14363.56  1429.51  123.187   10.388  132.612   6.6732 -9.425743 12.34716 
1 1 1   -3    0   17 o   40.019   9.2887  1367.45  590.786   0.0000   0.0000  1367.45  590.786  ?   ?    40.019   9.2887 0.000000 9.288705 
1 1 1   -3    0   18 o   96.860   8.4468  7765.44  1312.57   0.0000   0.0000  7765.44  1312.57  ?   ?    96.860   8.4468 0.000000 8.446802 
1 1 1   -3    0   19 o  189.479   7.0201 29402.78  2155.57 30256.82  3716.17 28969.73  2646.24  189.865   12.142  187.543   8.7071 2.321579 14.94092 
1 1 1   -3    0   20 o  101.858   9.5740  8675.98  1561.78  8675.98  1561.78   0.0000   0.0000  101.858   9.5740  ?   ?  0.000000 9.573984 
1 1 1   -3    0   21 o   40.261   6.6756  1363.49  420.286  1643.26  778.581  1248.45  499.278   43.491   11.031   38.181   8.3057 5.309856 13.80796 
1 1 1   -3    0   22 o   48.299   7.8979  1964.51  596.798  2682.64  734.337  567.469  1024.23   56.539   8.2584   33.098   13.021 23.44048 15.41933 
1 1 1   -3    0   23 o   70.914   8.5569  4222.06  963.465  4222.06  963.465   0.0000   0.0000   70.914   8.5569  ?   ?  0.000000 8.556892 
1 1 1   -3    0   24 f  167.485   5.7842 22991.88  1569.92 23594.97  2253.88 22423.54  2187.98  168.674   8.2457  164.450   8.2102 4.224213 11.63610 
1 1 1   -3    0   25 o   49.267   8.8712  2097.26  682.214  1722.65  1469.82  2200.13  770.204   44.991   16.014   50.174   9.8242 -5.183350 18.78735 
1 1 1   -3    0   26 o   96.738   6.4409  7745.57  1003.94  8240.53  2209.86  7616.84  1126.95   95.830   14.699   95.633   7.3276 0.1974106 16.42438 
1 1 1   -3    1    1 o  194.478   5.9395 30710.57  1871.87 31780.43  2647.58 29641.27  2646.88  197.641   8.2664  190.846   8.5585 6.795609 11.89875 
1 1 1   -3    1    2 o  154.206   7.1648 19328.54  1790.44 19999.43  2534.85 18660.60  2529.28  156.302   10.061  150.902   10.407 5.399506 14.47492 
1 1 1   -3    1    3 o  147.041   5.7101 17556.83  1360.62 17859.70  1666.01 16950.23  2357.79  148.228   6.9357  143.786   10.185 4.441437 12.32208 
1 1 1   -3    1    4 o  203.389   6.1651 33614.05  2031.98 33582.94  2873.76 33645.16  2873.55  203.003   8.7356  203.192   8.7269 -0.1891174 12.34783 
1 1 1   -3    1    5 o   88.564   5.4740  6396.96  781.778  7128.94  1103.79  5660.14  1107.42   93.282   7.3616   82.903   8.3571 10.37919 11.13706 
1 1 1   -3    1    6 o  237.883   6.8654 46103.90  2646.60 47140.43  3743.69 45068.28  3742.02  239.909   9.6294  234.519   9.8463 5.389297 13.77221 
1 1 1   -3    1    7 o  114.201   6.1646 10647.44  1136.63  9653.52  1610.35 11634.19  1604.53  108.195   9.2742  119.028   8.3718 -10.83292 12.49392 
1 1 1   -3    1    8 o  230.192   9.8699 43370.02  3681.80 38339.50  5209.22 48391.41  5204.48  214.508   15.081  241.807   13.333 -27.29901 20.13018 
1 1 1   -3    1    9 o  155.839   7.1616 19753.42  1808.61 21754.95  2569.45 17787.92  2546.22  162.989   9.7732  147.148   10.752 15.84093 14.53021 
1 1 1   -3    1   10 o  223.856   7.4419 40732.58  2699.65 44067.88  4689.61 39079.46  3301.57  231.838   12.529  219.071   9.2999 12.76678 15.60324 
1 1 1   -3    1   11 o  577.154   22.778 277489.81 21303.74 268251.81 30118.35 286739.81 30137.72  557.885   33.469  578.017   32.304 -20.13220 46.51572 
1 1 1   -3    1   12 o  361.105   10.342 106313.70  6052.06 107019.40  8559.59 105608.20  8558.21  361.186   14.624  358.768   14.720 2.418427 20.74958 
1 1 1   -3    1   13 o  437.651   12.337 156734.80  8749.38 155015.09 12374.25 158454.00 12372.74  433.033   17.634  437.907   17.435 -4.874054 24.79783 
1 1 1   -3    1   14 o  252.736   10.461 52194.96  4284.61 55674.91  6082.21 48766.84  6036.75  259.632   14.514  242.635   15.433 16.99687 21.18586 
1 1 1   -3    1   15 f   61.387   5.6999  3089.64  560.548  1681.34  811.987  4371.86  774.790   44.416   11.264   72.995   6.6220 -28.57873 13.06672 
1 1 1   -3    1   16 o  125.841   4.7382 12870.28  966.253 12492.98  1366.05 13248.07  1366.93  123.594   6.8472  127.318   6.6483 -3.724228 9.543786 
1 1 1   -3    1   17 o  122.858   9.2649 12481.06  1831.01 12481.06  1831.01   0.0000   0.0000  122.858   9.2649  ?   ?  0.000000 9.264896 
1 1 1   -3    1   18 o   96.540   4.3261  7581.35  676.805  7481.76  959.590  7679.93  954.722   95.504   6.2344   96.788   6.1185 -1.283440 8.735186 
1 1 1   -3    1   19 o  117.760   6.5713 11382.13  1249.03   0.0000   0.0000 11382.13  1249.03  ?   ?   117.760   6.5713 0.000000 6.571349 
1 1 1   -3    1   20 o  137.928   10.083 15927.26  2238.05   0.0000   0.0000 15927.26  2238.05  ?   ?   137.928   10.083 0.000000 10.08282 
1 1 1   -3    1   21 o   37.248   6.9950  1174.70  406.728  1174.70  406.728   0.0000   0.0000   37.248   6.9950  ?   ?  0.000000 6.995026 
1 1 1   -3    1   22 o   71.144   9.2340  4249.31  1039.50  4249.31  1039.50   0.0000   0.0000   71.144   9.2340  ?   ?  0.000000 9.234046 
1 1 1   -3    1   23 o  110.676   4.8336 10004.94  866.932 10143.14  1229.70  9868.37  1222.38  110.782   6.8838  109.248   6.9406 1.534264 9.775416 
1 1 1   -3    1   24 o   82.849   5.8730  5660.72  783.388  7845.77  1865.65  5192.99  863.171   95.031   12.411   79.095   6.8004 15.93597 14.15194 
1 1 1   -3    1   25 o   68.725   7.7897  3991.27  852.228  5353.34  1819.18  3608.30  964.627   75.838   15.330   64.669   9.4867 11.16901 18.02754 
1 1 1   -3    1   26 o   89.589   6.3643  6648.51  917.974  9142.64  2245.68  6148.14  1005.85  101.277   14.062   85.837   7.3003 15.43984 15.84446 
1 1 1   -3    2    1 o  161.037   5.8070 21057.32  1515.43 21880.41  1856.90 19415.81  2622.32  164.077   6.9837  153.898   10.579 10.17815 12.67618 
1 1 1   -3    2    2 o  368.223   14.695 111444.70  8768.80 115793.10 12404.03 107100.50 12397.87  372.254   20.643  357.509   21.499 14.74451 29.80539 
1 1 1   -3    2    3 o  369.267   12.007 111652.80  7185.35 111097.70  8800.75 112762.50 12443.91  367.360   14.783  366.614   21.034 0.7454529 25.70907 
1 1 1   -3    2    4 o  208.150   9.0171 35350.13  3041.58 33411.14  4302.44 37287.33  4300.46  201.134   13.275  212.741   12.529 -11.60637 18.25378 
1 1 1   -3    2    5 o  113.943   6.0774 10590.87  1118.13 10744.43  1578.53 10436.23  1584.03  114.391   8.5779  112.701   8.7416 1.690567 12.24727 
1 1 1   -3    2    6 o   82.524   3.7705  5527.83  504.242  5373.08  713.176  5682.53  713.036   81.100   5.4582   83.432   5.3013 -2.331337 7.608962 
1 1 1   -3    2    7 o  125.739   4.3271 12839.08  881.701 13784.66  1249.18 11900.33  1244.66  130.161   5.9223  120.731   6.3844 9.429955 8.708263 
1 1 1   -3    2    8 o  270.927   11.240 60158.77  4934.73 60586.75  6985.18 59732.36  6972.35  269.859   16.045  267.904   16.135 1.954559 22.75510 
1 1 1   -3    2    9 o  112.219   4.1858 10215.64  761.207 10128.81  1076.87 10302.36  1076.15  111.515   5.9808  112.474   5.9252 -0.9591370 8.418910 
1 1 1   -3    2   10 o  359.580   10.068 105351.20  5866.61 107431.50  8297.99 103272.20  8295.28  362.134   14.140  354.977   14.420 7.156952 20.19611 
1 1 1   -3    2   11 o  229.960   9.4184 43061.27  3509.81 37194.64  4949.87 48993.54  4977.48  212.535   14.458  244.494   12.606 -31.95895 19.18141 
1 1 1   -3    2   12 o  510.426   14.296 213752.30 11825.33 205300.00 16723.04 222205.50 16724.04  496.821   20.771  517.392   19.946 -20.57108 28.79753 
1 1 1   -3    2   13 o  190.054   5.9307 29339.33  1826.59 30210.61  2586.49 28472.50  2579.89  192.630   8.2858  186.981   8.5143 5.648453 11.88052 
1 1 1   -3    2   14 o  251.330   10.479 51666.77  4267.96 54301.61  6057.48 49069.31  6014.37  256.117   14.656  243.177   15.341 12.93977 21.21607 
1 1 1   -3    2   15 o  157.303   5.3132 20114.82  1354.40 20537.85  1919.06 19695.01  1911.76  158.697   7.4622  155.389   7.5920 3.307922 10.64531 
1 1 1   -3    2   16 o  124.292   6.6567 12636.21  1335.91 14626.05  1880.36 10608.21  1898.30  133.309   8.7527  113.030   10.483 20.27995 13.65667 
1 1 1   -3    2   17 o  109.824   5.1241  9822.29  911.942 10341.96  1119.78  8798.80  1571.47  112.399   6.1713  102.893   9.5329 9.505508 11.35614 
1 1 1   -3    2   18 o  109.333   6.1783  9797.66  1090.16  9581.59  1535.92 10017.02  1547.59  107.458   8.9002  109.928   8.7602 -2.469521 12.48818 
1 1 1   -3    2   19 o   96.347   9.2307  7747.28  1423.58  7747.28  1423.58   0.0000   0.0000   96.347   9.2307  ?   ?  0.000000 9.230732 
1 1 1   -3    2   20 o   40.515   8.3944  1405.85  533.023   0.0000   0.0000  1405.85  533.023  ?   ?    40.515   8.3944 0.000000 8.394397 
1 1 1   -3    2   21 f   48.338   6.9382  1953.67  527.907   0.0000   0.0000  1953.67  527.907  ?   ?    48.338   6.9382 0.000000 6.938225 
1 1 1   -3    2   22 o  155.260   11.021 20260.68  2754.99 20260.68  2754.99   0.0000   0.0000  155.260   11.021  ?   ?  0.000000 11.02136 
1 1 1   -3    2   23 o   41.173   8.8507  1464.46  572.963  1464.46  572.963   0.0000   0.0000   41.173   8.8507  ?   ?  0.000000 8.850712 
1 1 1   -3    2   24 o   56.912   8.4323  2757.19  754.156  2562.15  1627.20  2810.55  851.083   52.849   16.852   57.110   9.5321 -4.261082 19.36112 
1 1 1   -3    2   25 o   82.012   7.5258  5646.19  989.046  7703.74  1978.91  4961.09  1141.90   92.637   13.586   76.064   9.4688 16.57291 16.56002 
1 1 1   -3    3    1 o   24.360   6.2833  500.340  249.667   0.0000   0.0000  500.340  249.667  ?   ?    24.360   6.2833 0.000000 6.283350 
1 1 1   -3    3    2 o  152.354   10.239 19043.28  2513.32 19043.28  2513.32   0.0000   0.0000  152.354   10.239  ?   ?  0.000000 10.23923 
1 1 1   -3    3    3 o  174.217   6.4127 24681.71  1810.45 26091.66  2217.59 21863.78  3135.06  178.989   7.6454  162.823   11.965 16.16545 14.19938 
1 1 1   -3    3    4 o  253.920   10.485 52849.01  4314.33 49078.42  6097.50 56629.20  6105.27  242.551   15.596  261.112   14.485 -18.56081 21.28488 
1 1 1   -3    3    5 o  187.365   5.8472 28564.60  1775.39 27084.30  2510.20 30046.27  2511.37  182.019   8.5101  191.798   8.0800 -9.778259 11.73491 
1 1 1   -3    3    6 o  186.840   5.7641 28401.56  1745.27 28308.60  2468.47 28494.48  2467.89  186.150   8.1829  186.765   8.1540 -0.6155396 11.55202 
1 1 1   -3    3    7 o  145.625   10.040 17440.99  2354.81 17440.99  2354.81   0.0000   0.0000  145.625   10.040  ?   ?  0.000000 10.03983 
1 1 1   -3    3    8 o  311.233   12.702 79440.59  6406.17 79220.56  9065.82 79660.03  9053.58  308.352   18.224  309.245   18.145 -0.8936462 25.71699 
1 1 1   -3    3    9 o  163.762   6.1925 21778.94  1643.37 21490.10  2014.35 22353.80  2841.76  162.576   7.6458  165.205   10.672 -2.628586 13.12801 
1 1 1   -3    3   10 o  605.390   23.608 306160.81 23160.59 277481.09 32744.44 334874.09 32763.60  564.323   35.993  624.102   32.508 -59.77850 48.50022 
1 1 1   -3    3   11 o  565.650   15.732 263070.31 14420.80 267582.09 20396.24 258560.50 20391.95  566.403   22.221  556.491   22.612 9.911987 31.70329 
1 1 1   -3    3   12 o  302.474   8.7726 74508.41  4300.05 75712.67  6084.99 73307.14  6077.39  304.156   12.345  299.240   12.533 4.916321 17.59197 
1 1 1   -3    3   13 o  267.022   11.009 58315.41  4763.80 60854.54  6759.30 55809.48  6714.98  271.139   15.447  259.400   16.053 11.73886 22.27828 
1 1 1   -3    3   14 o  109.512   6.3324  9788.81  1119.00  9477.35  1623.61 10070.61  1544.38  107.269   9.4361  110.735   8.6757 -3.465614 12.81822 
1 1 1   -3    3   15 o  168.377   7.9019 23162.19  2156.10 25840.36  3041.09 20455.30  3057.36  176.945   10.655  156.924   12.117 20.02142 16.13524 
1 1 1   -3    3   16 o   60.702   5.4198  3024.26  527.536  2892.44  712.451  3184.26  784.898   58.976   7.6337   61.848   8.0201 -2.872036 11.07232 
1 1 1   -3    3   17 o   86.521   4.1134  6087.42  576.738  6118.12  820.701  6057.46  810.654   86.379   5.8983   85.955   5.8547 0.4240952 8.310626 
1 1 1   -3    3   18 o   64.815   5.6199  3454.26  584.444  3868.21  898.959  3151.21  769.187   68.063   8.3238   61.431   7.9105 6.632126 11.48306 
1 1 1   -3    3   19 o   81.516   8.1393  5534.21  1060.82   0.0000   0.0000  5534.21  1060.82  ?   ?    81.516   8.1393 0.000000 8.139280 
1 1 1   -3    3   20 o  107.335   5.1809  9410.37  901.162  8783.48  1080.95 10838.94  1631.78  103.267   6.4924  113.985   8.9047 -10.71756 11.02020 
1 1 1   -3    3   21 o   93.105   10.413  7293.69  1544.13   0.0000   0.0000  7293.69  1544.13  ?   ?    93.105   10.413 0.000000 10.41250 
1 1 1   -3    3   22 o  179.736   8.4477 26777.88  2460.54   0.0000   0.0000 26777.88  2460.54  ?   ?   179.736   8.4477 0.000000 8.447731 
1 1 1   -3    3   23 o  117.200   6.0626 11313.03  1147.50 11655.63  1407.99 10635.33  1980.27  118.513   7.3677  111.525   11.105 6.987984 13.32660 
1 1 1   -3    3   25 o   50.208   6.2587  2109.95  498.171  1989.54  747.300  2206.26  668.335   47.650   9.9968   50.741   8.4233 -3.091423 13.07240 
1 1 1   -3    4    1 f   52.483   4.6944  2253.99  395.044  2326.70  561.173  2182.56  556.214   53.068   6.6729   51.344   6.8563 1.724571 9.567457 
1 1 1   -3    4    2 o   79.563   3.6598  5135.94  471.866  5025.83  667.416  5246.00  667.223   78.473   5.2790   80.193   5.1617 -1.720230 7.383148 
1 1 1   -3    4    3 o  157.615   7.3105 20254.34  1867.24 19708.69  2638.51 20801.80  2642.86  154.604   10.595  158.922   10.318 -4.318451 14.78909 
1 1 1   -3    4    4 o  262.697   10.783 56734.77  4590.29 51150.72  6487.57 62332.92  6495.75  246.665   16.322  273.292   14.721 -26.62796 21.98040 
1 1 1   -3    4    5 o  253.692   7.4326 52504.00  3055.66 52943.41  4322.01 52064.85  4320.70  253.895   10.505  251.752   10.591 2.143311 14.91671 
1 1 1   -3    4    6 o   99.905   3.9265  8100.40  635.690  8443.00  899.810  7759.04  898.193  101.772   5.4761   97.524   5.7082 4.247864 7.910184 
1 1 1   -3    4    7 o  344.747   13.782 97761.03  7699.63 103433.60 10896.58 92104.34 10881.29  351.673   19.193  331.142   20.376 20.53064 27.99205 
1 1 1   -3    4    8 o   58.353   3.3672  2770.17  317.061  2791.17  448.910  2749.27  447.875   58.456   4.7807   58.010   4.8076 0.4463425 6.779988 
1 1 1   -3    4    9 o  161.156   7.3182 21107.09  1911.20 18661.57  2693.38 23587.26  2712.40  150.839   11.097  169.866   9.8964 -19.02692 14.86847 
1 1 1   -3    4   10 o  271.294   11.249 60078.43  4945.54 61213.88  6989.10 58939.75  6999.02  272.403   15.902  267.176   16.242 5.226563 22.73060 
1 1 1   -3    4   11 o   75.764   3.6977  4655.14  453.992  4652.54  647.831  4657.65  636.405   75.520   5.3277   75.572   5.2287 -0.5141449E-01 7.464821 
1 1 1   -3    4   12 o   89.356   4.2292  6478.05  612.405  6389.24  871.911  6564.52  860.348   88.468   6.1193   89.697   5.9527 -1.228462 8.537046 
1 1 1   -3    4   13 o   83.452   5.9982  5690.17  805.763  4083.42  1171.56  7132.43  1109.98   69.853   10.690   93.303   7.4019 -23.45018 13.00225 
1 1 1   -3    4   14 o  112.350   4.4046 10251.44  801.928 10156.32  1139.84 10344.66  1128.44  111.512   6.3338  112.562   6.2104 -1.049553 8.870458 
1 1 1   -3    4   15 o  100.967   8.6933  8416.47  1408.53   0.0000   0.0000  8416.47  1408.53  ?   ?   100.967   8.6933 0.000000 8.693338 
1 1 1   -3    4   16 o  145.501   5.9114 17272.63  1393.84 17399.96  2458.31 17212.30  1692.12  144.590   10.565  145.006   7.2010 -0.4157410 12.78545 
1 1 1   -3    4   17 o   49.311   6.5436  2023.36  509.980  1413.76  841.346  2377.43  641.201   40.709   11.962   53.291   7.6437 -12.58141 14.19594 
1 1 1   -3    4   18 o   67.927   6.1224  3804.31  666.689  4001.44  1071.35  3679.73  851.683   68.764   9.8996   66.369   8.0859 2.394432 12.78218 
1 1 1   -3    4   19 o  144.905   5.9124 17198.10  1388.37 17625.10  2384.27 16979.03  1707.77  144.831   10.224  143.373   7.3753 1.457489 12.60688 
1 1 1   -3    4   20 o  124.260   7.0485 12722.38  1413.48 13555.97  1938.76 11776.55  2065.15  127.449   9.4544  118.170   10.907 9.279404 14.43454 
1 1 1   -3    4   21 o  115.173   4.5728 10807.91  853.473 10666.16  1196.09 10954.95  1218.19  113.912   6.5065  115.441   6.5387 -1.528725 9.224334 
1 1 1   -3    4   22 o   93.268   5.9470  7172.70  894.164  7657.37  1800.66  7014.07  1030.15   93.944   12.110   91.932   6.9666 2.012558 13.97068 
1 1 1   -3    4   23 o   68.802   9.5871  4051.43  1039.88   0.0000   0.0000  4051.43  1039.88  ?   ?    68.802   9.5871 0.000000 9.587135 
1 1 1   -3    4   25 o  107.549   9.7003  9863.67  1672.42  9863.67  1672.42   0.0000   0.0000  107.549   9.7003  ?   ?  0.000000 9.700274 
1 1 1   -3    5    1 f  291.051   11.896 69793.00  5610.59 69793.00  5610.59   0.0000   0.0000  291.051   11.896  ?   ?  0.000000 11.89553 
1 1 1   -3    5    2 o   52.864   3.3585  2276.69  286.219  2459.32  405.558  2095.46  403.996   54.828   4.6072   50.531   4.9992 4.297295 6.798432 
1 1 1   -3    5    3 o  161.044   7.4329 21160.14  1939.81 20965.61  2740.64 21355.43  2745.98  159.378   10.673  160.882   10.592 -1.503387 15.03657 
1 1 1   -3    5    4 o   93.889   3.8968  7155.39  592.902  7409.17  838.920  6902.12  838.061   95.304   5.4546   91.950   5.6516 3.353348 7.854524 
1 1 1   -3    5    5 o  272.372   7.9228 60486.17  3497.01 62312.51  4946.26 58660.91  4944.80  275.639   11.073  267.340   11.414 8.298920 15.90262 
1 1 1   -3    5    6 o  444.320   17.694 163869.20 12740.40 170237.59 18023.04 157508.41 18012.27  447.020   24.980  429.040   26.030 17.97980 36.07686 
1 1 1   -3    5    7 o  300.412   11.977 73781.05  5830.71 81601.55  8254.94 65994.84  8236.82  314.356   16.260  281.960   18.123 32.39603 24.34803 
1 1 1   -3    5    8 o  214.560   7.2695 37413.39  2527.59 42062.39  4391.90 35110.98  3090.75  226.605   12.003  207.667   9.1842 18.93756 15.11332 
1 1 1   -3    5    9 o  382.575   22.165 122376.80 13683.11   0.0000   0.0000 122376.80 13683.11  ?   ?   382.575   22.165 0.000000 22.16546 
1 1 1   -3    5   10 o  246.608   8.4481 49500.58  3376.17 50101.90  5862.85 49202.25  4129.62  246.540   14.742  245.581   10.377 0.9592743 18.02795 
1 1 1   -3    5   11 o  374.337   10.510 114439.80  6375.53 119476.20  9020.33 109412.30  9012.39  381.094   14.606  364.440   15.260 16.65466 21.12367 
1 1 1   -3    5   12 o   86.949   6.0792  6174.67  851.190  4742.35  1244.43  7433.96  1166.84   75.456   10.458   95.249   7.6235 -19.79276 12.94179 
1 1 1   -3    5   13 o  108.987   4.3451  9644.68  767.411 10036.21  1093.09  9264.14  1077.64  110.898   6.1060  106.512   6.2711 4.385742 8.752645 
1 1 1   -3    5   14 o  158.391   7.5920 20497.40  1948.71 22088.78  2742.80 18875.29  2769.16  163.518   10.405  150.805   11.416 12.71291 15.44612 
1 1 1   -3    5   15 f   57.759   5.5829  2743.69  516.045  3050.59  704.721  2388.87  757.756   60.632   7.3205   53.173   9.1224 7.458817 11.69652 
1 1 1   -3    5   16 o  127.057   4.5851 13142.54  944.076 13607.67  1344.58 12690.27  1325.87  128.991   6.4324  124.367   6.6024 4.624374 9.217713 
1 1 1   -3    5   17 o  125.556   6.7525 12953.05  1368.86 13140.68  1984.38 12782.71  1890.73  125.502   9.8358  123.894   9.4894 1.607803 13.66713 
1 1 1   -3    5   18 o   42.670   6.6121  1527.90  442.420  2463.96  795.614  1108.89  532.309   53.705   9.4888   35.879   9.1321 17.82632 13.16940 
1 1 1   -3    5   19 o  165.019   5.5738 22282.39  1490.54 22465.10  2110.18 22100.45  2105.71  164.884   7.8974  163.521   7.9464 1.363464 11.20327 
1 1 1   -3    5   20 o   39.666   9.1669  1353.22  577.426  1200.45  689.079  1713.44  1058.10   37.469   10.773   44.638   13.488 -7.168987 17.26221 
1 1 1   -3    5   21 o  115.522   5.1516 10908.97  964.412 10681.43  1382.92 11124.40  1345.61  113.500   7.5620  115.963   7.1961 -2.462517 10.43873 
1 1 1   -3    5   22 o  138.957   6.1024 15879.60  1374.17 15247.78  1717.26 17004.46  2291.33  135.296   7.8664  141.710   10.043 -6.414658 12.75682 
1 1 1   -3    5   24 o   53.555   14.404  2657.50  1277.31   0.0000   0.0000  2657.50  1277.31  ?   ?    53.555   14.404 0.000000 14.40393 
1 1 1   -3    6    1 o  114.605   6.0734 10719.22  1123.93 10719.22  1123.93   0.0000   0.0000  114.605   6.0734  ?   ?  0.000000 6.073358 
1 1 1   -3    6    2 o  308.869   18.366 80501.88  9151.11 80501.88  9151.11   0.0000   0.0000  308.869   18.366  ?   ?  0.000000 18.36557 
1 1 1   -3    6    3 o   98.066   5.7372  7845.10  907.777  7845.10  907.777   0.0000   0.0000   98.066   5.7372  ?   ?  0.000000 5.737202 
1 1 1   -3    6    4 o  213.101   6.4485 36927.44  2226.89 36721.84  3149.16 37133.07  3149.42  212.123   9.1612  213.316   9.1107 -1.192810 12.92023 
1 1 1   -3    6    5 o  428.617   17.054 151914.09 11845.47 158068.00 16756.64 145767.00 16747.41  432.377   24.009  414.397   25.057 17.97910 34.70275 
1 1 1   -3    6    6 o  441.796   17.494 161075.20 12524.56 168248.20 17718.20 153911.50 17706.63  447.010   24.554  426.702   25.727 20.30823 35.56347 
1 1 1   -3    6    7 o  640.822   17.645 338655.31 18323.38 340818.19 25913.33 336492.50 25913.01  637.195   25.095  632.992   25.262 4.202759 35.60811 
1 1 1   -3    6    8 o   88.206   5.7577  6343.27  818.494  7867.92  1146.92  4760.86  1168.44   98.121   7.2646   75.829   9.7332 22.29174 12.14533 
1 1 1   -3    6    9 o   34.965   4.3174  1006.79  239.432  988.781  338.691  1024.77  338.527   34.351   6.3171   35.004   6.1946 -0.6529922 8.847501 
1 1 1   -3    6   10 o  200.977   6.2344 32818.95  2030.47 33482.63  2873.77 32157.34  2869.26  202.726   8.7475  198.653   8.9129 4.073227 12.48835 
1 1 1   -3    6   11 o   44.220   5.9769  1617.78  417.326  1808.32  676.791  1500.89  530.101   46.254   9.3506   42.233   8.0392 4.021301 12.33137 
1 1 1   -3    6   12 o  105.240   6.1475  9040.70  1043.86  9115.31  1513.57  8973.03  1441.56  105.243   8.9600  104.478   8.5904 0.7648010 12.41280 
1 1 1   -3    6   13 o  335.923   9.5310 92584.07  5188.43 93799.97  7340.80 91370.32  7334.31  336.040   13.480  331.556   13.650 4.484100 19.18465 
1 1 1   -3    6   14 o  214.679   9.4824 37937.36  3298.85 40383.22  4652.47 35464.39  4678.19  219.560   13.136  205.163   14.158 14.39680 19.31314 
1 1 1   -3    6   15 o  166.301   6.2077 22598.01  1672.95 22848.04  2057.65 22110.42  2873.47  166.868   7.6093  162.722   10.961 4.145737 13.34316 
1 1 1   -3    6   16 o  188.456   5.9840 29029.44  1827.51 28796.47  2590.55 29260.24  2578.47  186.853   8.5553  188.394   8.4458 -1.540817 12.02184 
1 1 1   -3    6   17 o   59.642   6.2392  2944.34  594.103  2152.30  934.768  3481.08  769.515   49.632   11.796   64.629   7.4860 -14.99669 13.97078 
1 1 1   -3    6   18 o  143.395   5.1616 16807.79  1199.43 17183.82  1700.73 16435.70  1691.79  144.185   7.3026  140.953   7.4328 3.231476 10.41995 
1 1 1   -3    6   19 o  109.975   6.8613  9967.17  1216.70 11168.63  1657.00  8561.52  1792.29  115.795   8.8984  100.470   11.199 15.32501 14.30355 
1 1 1   -3    6   20 o  112.802   5.5664 10402.96  1017.53 10929.46  1890.56 10188.25  1207.32  113.954   10.351  111.208   6.7310 2.746780 12.34677 
1 1 1   -3    6   21 o   19.292   8.2525   0.9817  458.678   14.906  1134.73  -1.7377  501.472   29.786   12.864   20.117   8.6177 9.669943 15.48361 
1 1 1   -3    6   22 o   78.365   7.6151  5151.58  954.856  5562.10  1770.94  4983.33  1133.78   78.242   14.501   76.414   9.3510 1.828293 17.25472 
1 1 1   -3    6   23 o   60.046   5.6397  3001.75  542.340  2887.09  794.848  3101.62  741.861   57.816   8.7578   60.346   7.7663 -2.529728 11.70535 
1 1 1   -3    7    1 o  114.416   8.6922 10736.68  1599.61   0.0000   0.0000 10736.68  1599.61  ?   ?   114.416   8.6922 0.000000 8.692225 
1 1 1   -3    7    2 o  231.344   9.8305 43694.51  3685.45   0.0000   0.0000 43694.51  3685.45  ?   ?   231.344   9.8305 0.000000 9.830483 
1 1 1   -3    7    3 o  584.265   23.079 286828.41 21851.25 286828.41 21851.25   0.0000   0.0000  584.265   23.079  ?   ?  0.000000 23.07867 
1 1 1   -3    7    4 o  163.158   10.778 21816.66  2833.63 21816.66  2833.63   0.0000   0.0000  163.158   10.778  ?   ?  0.000000 10.77787 
1 1 1   -3    7    5 o  559.973   32.742 270398.81 29582.13 270398.81 29582.13   0.0000   0.0000  559.973   32.742  ?   ?  0.000000 32.74170 
1 1 1   -3    7    6 o  207.417   6.3354 34939.68  2129.50 35498.82  3011.16 34380.24  3011.97  208.837   8.8976  205.505   9.0443 3.332077 12.68720 
1 1 1   -3    7    7 o  104.459   5.8705  8887.63  989.725  8419.58  1384.62  9376.62  1415.25  101.362   8.5082  107.044   8.2214 -5.681786 11.83133 
1 1 1   -3    7    8 o   59.811   3.9019  2913.87  376.123  2754.14  529.290  3076.81  534.586   57.961   5.7092   61.323   5.4358 -3.362438 7.883086 
1 1 1   -3    7    9 o  119.827   4.5545 11651.87  884.410 11949.44  1252.85 11356.29  1248.65  121.090   6.4074  118.022   6.5545 3.068626 9.166004 
1 1 1   -3    7   10 o  183.041   8.3084 27306.06  2464.45 26480.76  3500.42 28117.21  3470.29  179.272   12.120  184.869   11.643 -5.596710 16.80658 
1 1 1   -3    7   11 o  331.935   13.763 91085.28  7403.42 79413.72 10476.89 102726.30 10463.15  305.092   21.325  349.249   18.554 -44.15717 28.26639 
1 1 1   -3    7   12 f  322.038   9.2931 85026.70  4849.81 85451.95  6860.12 84601.80  6857.22  320.943   13.190  319.307   13.252 1.635498 18.69749 
1 1 1   -3    7   13 o  170.995   7.9193 23949.54  2194.46 24043.56  3086.80 23853.47  3120.36  170.049   11.265  169.305   11.440 0.7435913 16.05572 
1 1 1   -3    7   14 o  161.548   6.1811 21320.37  1618.18 23316.58  2845.38 20366.12  1967.30  167.334   10.547  157.535   7.7061 9.798187 13.06229 
1 1 1   -3    7   15 o  131.639   4.7772 14119.60  1019.09 14558.58  1449.55 13690.58  1433.02  133.137   6.7405  129.061   6.8765 4.075714 9.629202 
1 1 1   -3    7   16 o   79.472   5.9364  5194.52  759.005  5788.34  1175.33  4769.73  994.082   83.197   8.8537   75.603   8.2476 7.593513 12.10003 
1 1 1   -3    7   17 o  101.484   4.9678  8412.34  816.999  8105.01  1382.50  8577.27  1012.76   98.428   8.7590  102.079   6.1510 -3.651291 10.70307 
1 1 1   -3    7   18 o  119.290   6.8683 11737.87  1322.12 12196.05  1819.53 11225.36  1924.40  120.698   9.3762  115.336   10.408 5.361511 14.00876 
1 1 1   -3    7   19 o  124.290   5.1138 12607.83  1029.99 13246.22  1469.49 11991.31  1444.09  126.760   7.1832  120.514   7.4306 6.246529 10.33499 
1 1 1   -3    7   20 o   33.828   7.5776  983.755  405.085  1020.91  603.525  953.292  546.469   34.471   10.132   33.307   9.5991 1.163773 13.95728 
1 1 1   -3    7   21 o   96.342   7.2778  7731.87  1127.86  8028.38  1853.57  7557.55  1421.25   95.909   12.202   94.386   9.4177 1.523697 15.41390 
1 1 1   -3    7   22 o   73.317   5.1796  4446.54  611.449  4478.60  892.979  4418.25  838.983   72.703   7.6964   72.384   7.2499 0.3193436 10.57336 
1 1 1   -3    7   23 o   85.851   7.3317  6182.58  1010.24  6128.88  1284.32  6269.72  1636.10   84.498   9.5468   83.934   12.402 0.5634079 15.65095 
1 1 1   -3    8    1 o  263.369   7.4748 56390.22  3190.22 55960.96  4511.71 56819.45  4511.59  261.919   10.630  263.934   10.548 -2.014893 14.97509 
1 1 1   -3    8    2 o  489.888   19.430 198707.59 15425.40   0.0000   0.0000 198707.59 15425.40  ?   ?   489.888   19.430 0.000000 19.43049 
1 1 1   -3    8    3 o  299.094   17.524 73979.12  8456.86   0.0000   0.0000 73979.12  8456.86  ?   ?   299.094   17.524 0.000000 17.52448 
1 1 1   -3    8    4 o  246.925   14.833 50194.82  5908.06 50194.82  5908.06   0.0000   0.0000  246.925   14.833  ?   ?  0.000000 14.83347 
1 1 1   -3    8    5 o  123.904   9.1098 12567.03  1816.33 12567.03  1816.33   0.0000   0.0000  123.904   9.1098  ?   ?  0.000000 9.109836 
1 1 1   -3    8    6 o  312.148   18.282 80872.49  9207.29 80872.49  9207.29   0.0000   0.0000  312.148   18.282  ?   ?  0.000000 18.28157 
1 1 1   -3    8    7 o  450.849   12.613 166484.50  9215.46 163601.20 13031.76 169368.59 13033.51  444.413   18.095  452.349   17.780 -7.936066 25.36847 
1 1 1   -3    8    8 o  387.836   11.011 123005.70  6920.19 119754.90  9784.95 126258.80  9788.32  380.806   15.856  391.201   15.440 -10.39487 22.13182 
1 1 1   -3    8    9 o  341.591   13.669 96114.98  7566.58 103268.10 10714.66 88998.89 10686.92  351.009   18.906  324.897   20.401 26.11172 27.81492 
1 1 1   -3    8   10 o  206.312   9.0782 34805.68  3035.15 34236.88  4306.08 35367.28  4278.76  203.208   13.147  206.655   12.840 -3.447021 18.37676 
1 1 1   -3    8   11 o   41.390   4.2781  1406.41  282.806  1529.00  406.260  1291.16  393.922   42.921   6.0053   39.307   6.4047 3.614185 8.779757 
1 1 1   -3    8   12 o   97.735   6.1312  7820.83  966.155  8612.09  1336.27  6954.07  1398.56  102.191   8.1365   91.432   9.5814 10.75873 12.57003 
1 1 1   -3    8   13 o   70.398   3.9550  4041.81  449.363  4291.86  641.663  3801.15  629.502   72.336   5.5155   68.010   5.7661 4.325859 7.979234 
1 1 1   -3    8   14 o  122.871   5.4238 12322.18  1079.97 12751.57  1915.59 12122.11  1307.59  123.684   9.6332  121.468   6.6683 2.216179 11.71603 
1 1 1   -3    8   15 o  161.465   7.7963 21472.54  2039.96 21268.59  2927.05 21665.16  2844.60  158.849   11.448  160.566   10.999 -1.717331 15.87493 
1 1 1   -3    8   16 o   74.672   5.0742  4576.11  610.372  4840.30  743.939  4032.02  1067.64   76.609   6.0415   68.840   9.8513 7.768822 11.55625 
1 1 1   -3    8   17 o   30.468   9.9391  755.029  563.866  755.029  563.866   0.0000   0.0000   30.468   9.9391  ?   ?  0.000000 9.939077 
1 1 1   -3    8   18 o  101.098   5.3795  8372.10  878.170  8948.18  1492.86  8067.27  1085.93  103.554   8.9850   98.910   6.8165 4.644012 11.27811 
1 1 1   -3    8   19 o  193.519   7.2232 30907.38  2265.23 30963.68  2797.79 30800.23  3859.54  192.753   8.9569  189.298   12.654 3.455246 15.50360 
1 1 1   -3    8   20 o   49.573   14.895  2232.97  1293.15  2232.97  1293.15   0.0000   0.0000   49.573   14.895  ?   ?  0.000000 14.89542 
1 1 1   -3    8   21 o  173.695   6.0502 24932.03  1703.01 24507.88  2425.54 25344.40  2391.65  170.150   8.8270  173.480   8.5073 -3.329651 12.25929 
1 1 1   -3    8   22 o   35.518   9.5634  1114.54  562.689  967.627  645.649  1578.56  1147.45   33.486   10.609   42.137   14.193 -8.651279 17.71927 
1 1 1   -3    9    1 o  162.593   5.2870 21453.93  1393.06 21461.42  1970.44 21446.45  1969.72  162.495   7.4829  162.439   7.4827 0.5670166E-01 10.58227 
1 1 1   -3    9    2 o  109.634   5.8957  9786.50  1043.62 10612.68  1484.08  8978.29  1467.85  113.949   8.0895  104.678   8.7328 9.271118 11.90387 
1 1 1   -3    9    3 o  130.786   9.3427 14001.46  1967.07   0.0000   0.0000 14001.46  1967.07  ?   ?   130.786   9.3427 0.000000 9.342708 
1 1 1   -3    9    4 o  134.500   6.5972 14697.98  1437.93   0.0000   0.0000 14697.98  1437.93  ?   ?   134.500   6.5972 0.000000 6.597174 
1 1 1   -3    9    5 o  167.858   7.7621 22922.08  2111.43 23115.97  2975.83 22725.51  2996.29  167.878   10.999  166.415   11.175 1.463013 15.68042 
1 1 1   -3    9    6 o  223.683   9.6180 40815.05  3486.38 40815.05  3486.38   0.0000   0.0000  223.683   9.6180  ?   ?  0.000000 9.618021 
1 1 1   -3    9    7 o  356.819   14.541 104951.90  8408.00 104951.90  8408.00   0.0000   0.0000  356.819   14.541  ?   ?  0.000000 14.54079 
1 1 1   -3    9    8 o  107.767   8.8890  9545.43  1538.51  9545.43  1538.51   0.0000   0.0000  107.767   8.8890  ?   ?  0.000000 8.888954 
1 1 1   -3    9    9 f  171.059   7.9367 23889.90  2200.12 22815.93  3122.79 24948.38  3100.21  166.053   11.679  173.855   11.061 -7.802719 16.08602 
1 1 1   -3    9   10 o  245.904   7.2722 49381.45  2897.92 47864.20  4096.60 50901.20  4099.95  241.083   10.486  248.732   10.172 -7.649033 14.60868 
1 1 1   -3    9   11 o  133.941   6.8701 14699.64  1486.17 14636.42  2075.32 14766.17  2129.24  132.922   9.7015  133.449   9.9167 -0.5262146 13.87304 
1 1 1   -3    9   12 o   41.030   4.3293  1384.76  283.506  1305.30  397.477  1467.05  404.491   39.459   6.4380   41.945   6.1318 -2.486511 8.890824 
1 1 1   -3    9   13 o  232.076   7.0617 44188.61  2655.80 43980.77  3757.61 44396.06  3754.12  230.054   10.079  231.170   10.021 -1.116699 14.21319 
1 1 1   -3    9   15 o  174.206   6.5001 24927.81  1835.01 24836.32  2256.57 25106.43  3152.93  173.265   8.0368  172.114   11.368 1.150742 13.92217 
1 1 1   -3    9   16 o   19.681   7.8675  164.817  379.548  164.971  436.638  164.343  767.743   20.768   8.3901   26.163   10.905 -5.395243 13.75928 
1 1 1   -3    9   17 o   14.687   6.7682 -285.5687  373.223 -256.3774  413.811 -412.8603  864.122   15.944   7.2640   23.562   10.640 -7.617373 12.88281 
1 1 1   -3    9   18 o  117.432   6.0367 11340.24  1144.90 11938.48  2161.39 11106.91  1349.83  118.329   11.413  115.848   7.2262 2.481247 13.50844 
1 1 1   -3    9   19 o  122.032   7.4744 12415.01  1470.98 12250.62  2263.95 12535.11  1935.10  118.703   11.931  121.343   9.9278 -2.639992 15.52116 
1 1 1   -3    9   20 o   43.958   15.428  1663.18  1360.03  1663.18  1360.03   0.0000   0.0000   43.958   15.428  ?   ?  0.000000 15.42827 
1 1 1   -3    9   21 f   45.993   10.179  1891.49  738.619  1891.49  738.619   0.0000   0.0000   45.993   10.179  ?   ?  0.000000 10.17925 
1 1 1   -3    9   22 o   93.998   7.0937  7399.06  1072.60  6045.66  1323.25  9991.98  1831.56   83.594   9.9644  107.243   10.681 -23.64896 14.60732 
1 1 1   -3   10    1 f  162.681   7.5461 21519.39  1989.36 20932.01  2819.46 22101.73  2807.34  159.768   10.956  164.252   10.604 -4.484222 15.24697 
1 1 1   -3   10    2 o  272.256   7.9994 60307.05  3529.34 60321.30  4991.69 60292.81  4990.78  271.726   11.336  271.661   11.337 0.6430054E-01 16.03200 
1 1 1   -3   10    3 o  226.904   6.8658 41851.34  2524.58 42551.95  3572.24 41152.25  3568.37  228.438   9.6498  224.626   9.8029 3.811264 13.75551 
1 1 1   -3   10    4 o  134.292   7.0024 14704.98  1518.61 16822.52  2131.76 12523.16  2163.88  143.349   9.2258  123.305   10.943 20.04390 14.31302 
1 1 1   -3   10    5 o  219.938   9.3680 39473.45  3338.90   0.0000   0.0000 39473.45  3338.90  ?   ?   219.938   9.3680 0.000000 9.368021 
1 1 1   -3   10    6 o  338.079   13.902 94274.42  7616.61   0.0000   0.0000 94274.42  7616.61  ?   ?   338.079   13.902 0.000000 13.90232 
1 1 1   -3   10    9 o   91.365   5.9276  6830.44  872.904  6830.44  872.904   0.0000   0.0000   91.365   5.9276  ?   ?  0.000000 5.927619 
1 1 1   -3   10   10 o  126.754   6.7938 13173.11  1390.42 14230.86  1947.77 12074.02  1985.47  131.123   9.2253  120.414   10.273 10.70901 13.80737 
1 1 1   -3   10   11 o  128.324   5.5491 13438.23  1153.95 12381.79  2006.33 13960.46  1410.62  121.731   10.266  130.415   6.6972 -8.684196 12.25769 
1 1 1   -3   10   12 o  119.596   5.3792 11675.54  1042.54 11390.99  1820.66 11814.36  1271.67  116.789   9.7079  119.914   6.5690 -3.125534 11.72157 
1 1 1   -3   10   13 o   60.229   5.9694  2997.06  574.958  2707.50  869.424  3222.11  766.494   56.270   9.8958   62.070   7.7921 -5.799679 12.59535 
1 1 1   -3   10   14 o  218.946   14.487 41701.15  5110.91 41701.15  5110.91   0.0000   0.0000  218.946   14.487  ?   ?  0.000000 14.48662 
1 1 1   -3   10   15 f  200.011   7.4275 33042.10  2407.42 32993.80  2941.63 33140.07  4189.33  198.903   9.1262  195.899   13.275 3.004562 16.10926 
1 1 1   -3   10   16 o  111.305   6.7661 10209.51  1214.63 10276.01  1645.29 10129.85  1800.70  110.873   9.2413  109.693   10.249 1.180222 13.79989 
1 1 1   -3   10   18 f  147.307   5.3213 17812.05  1270.27 17516.57  1812.46 18097.31  1780.82  144.847   7.7496  147.382   7.4808 -2.534744 10.77116 
1 1 1   -3   10   19 o  201.198   13.857 36072.59  4490.60   0.0000   0.0000 36072.59  4490.60  ?   ?   201.198   13.857 0.000000 13.85736 
1 1 1   -3   10   20 o   65.563   5.4031  3574.05  568.953  3330.68  810.969  3809.96  798.420   62.239   8.2433   66.950   7.4873 -4.710693 11.13609 
1 1 1   -3   10   21 o   33.303   11.390  915.864  739.113  915.864  739.113   0.0000   0.0000   33.303   11.390  ?   ?  0.000000 11.38979 
1 1 1   -3   11    1 o  195.714   6.0111 31119.08  1906.48 29217.43  2684.63 33053.78  2707.86  189.357   8.7488  201.463   8.2942 -12.10571 12.05549 
1 1 1   -3   11    2 o  178.252   8.2151 25881.95  2373.04 27683.23  3341.56 24049.23  3370.59  183.585   11.287  170.850   12.255 12.73514 16.66085 
1 1 1   -3   11    3 o   55.740   8.4866  2589.82  742.384  2589.82  742.384   0.0000   0.0000   55.740   8.4866  ?   ?  0.000000 8.486614 
1 1 1   -3   11    4 o  265.786   7.8437 57580.36  3378.38 58644.35  4779.83 56518.23  4775.67  267.457   11.028  262.509   11.226 4.948456 15.73685 
1 1 1   -3   11    5 f   73.193   4.0865  4362.43  482.769  4444.96  687.440  4282.11  678.131   73.701   5.8027   72.326   5.8355 1.374954 8.229494 
1 1 1   -3   11    6 o   72.898   5.3424  4344.90  626.718  5864.06  941.854  3137.80  839.566   84.526   6.9372   61.336   8.6897 23.18948 11.11916 
1 1 1   -3   11    7 o  111.943   8.8062 10336.29  1584.60   0.0000   0.0000 10336.29  1584.60  ?   ?   111.943   8.8062 0.000000 8.806176 
1 1 1   -3   11    8 o  233.809   8.2150 44841.86  3112.61 44646.13  5382.76 44940.18  3815.15  229.932   14.521  233.342   10.089 -3.409897 17.68177 
1 1 1   -3   11   10 o   98.457   8.9601  8071.46  1413.96  8071.46  1413.96   0.0000   0.0000   98.457   8.9601  ?   ?  0.000000 8.960068 
1 1 1   -3   11   11 o   44.910   4.4010  1658.13  316.184  1563.62  453.883  1747.24  440.711   43.182   6.7034   45.824   6.0853 -2.641159 9.053566 
1 1 1   -3   11   12 o   38.063   8.5697  1245.19  515.861   0.0000   0.0000  1245.19  515.861  ?   ?    38.063   8.5697 0.000000 8.569737 
1 1 1   -3   11   13 o  168.756   11.815 24291.70  3210.64 24291.70  3210.64   0.0000   0.0000  168.756   11.815  ?   ?  0.000000 11.81473 
1 1 1   -3   11   14 o   64.597   4.5348  3421.67  471.695  3227.47  650.317  3637.25  685.206   62.323   6.5363   66.216   6.4682 -3.892590 9.195720 
1 1 1   -3   11   15 o   45.132   9.2023  1749.76  650.219  1742.48  788.281  1765.25  1150.14   44.722   10.962   45.277   14.133 -0.5549240 17.88618 
1 1 1   -3   11   16 o   67.093   6.1461  3724.81  660.817  3254.22  863.725  4389.12  1026.21   61.965   8.8532   72.091   8.9788 -10.12596 12.60937 
1 1 1   -3   11   17 o   67.896   5.7970  3820.41  631.718  3512.42  991.278  4031.02  819.738   63.735   9.9202   69.280   7.4167 -5.544533 12.38622 
1 1 1   -3   11   18 o   69.497   7.7683  4077.39  859.906  4233.60  1564.25  4009.74  1029.40   67.649   14.690   68.218   9.5753 -0.5697250 17.53505 
1 1 1   -3   11   19 f   42.293   7.7308  1550.24  510.316  1448.03  667.554  1693.96  791.586   40.108   10.236   43.102   11.223 -2.994118 15.18994 
1 1 1   -3   12    1 o   84.371   6.2034  5821.15  842.214  5850.70  1122.77  5783.13  1273.57   84.278   8.3300   83.566   9.5775 0.7118759 12.69317 
1 1 1   -3   12    2 o  102.458   4.9219  8528.69  817.211  7880.48  1381.14  8877.88  1013.71   97.814   8.8077  104.293   6.0236 -6.479225 10.67047 
1 1 1   -3   12    3 o  188.145   5.9611 28807.80  1817.49 27648.41  2565.48 29975.97  2575.17  183.884   8.6093  191.530   8.2969 -7.645569 11.95653 
1 1 1   -3   12    4 f  247.151   7.4339 49873.15  2977.40 51221.50  4213.51 48528.41  4207.86  249.557   10.419  242.812   10.694 6.745377 14.93019 
1 1 1   -3   12    5 o   69.425   5.3396  3945.72  596.127  5591.69  910.938  2712.85  788.381   82.486   6.8775   56.867   8.8423 25.61945 11.20206 
1 1 1   -3   12    6 o  208.489   7.3823 35569.36  2494.20 35606.20  3060.41 35496.49  4304.22  208.075   9.0762  205.808   12.972 2.266739 15.83183 
1 1 1   -3   12    7 o   40.433   4.7495  1348.93  305.276  1244.20  441.811  1444.62  422.300   38.340   7.3787   41.561   6.4816 -3.220474 9.821250 
1 1 1   -3   12    8 o  108.904   9.3400  9875.92  1632.40   0.0000   0.0000  9875.92  1632.40  ?   ?   108.904   9.3400 0.000000 9.340003 
1 1 1   -3   12    9 o   77.302   6.0110  4915.36  747.076   0.0000   0.0000  4915.36  747.076  ?   ?    77.302   6.0110 0.000000 6.011004 
1 1 1   -3   12   10 o   38.452   10.392  1275.19  662.998  1275.19  662.998   0.0000   0.0000   38.452   10.392  ?   ?  0.000000 10.39247 
1 1 1   -3   12   11 o   29.863   10.248  691.281  598.417  691.281  598.417   0.0000   0.0000   29.863   10.248  ?   ?  0.000000 10.24786 
1 1 1   -3   12   12 o   74.506   8.0579  4653.21  957.409   0.0000   0.0000  4653.21  957.409  ?   ?    74.506   8.0579 0.000000 8.057913 
1 1 1   -3   12   13 o   89.253   6.6344  6583.80  952.727  6611.10  1252.36  6546.29  1467.88   88.781   8.8215   87.718   10.537 1.062233 13.74230 
1 1 1   -3   12   14 o  142.909   10.739 17206.10  2468.79 17206.10  2468.79   0.0000   0.0000  142.909   10.739  ?   ?  0.000000 10.73879 
1 1 1   -3   12   15 o   76.755   5.3079  4845.82  656.161  4558.38  936.607  5122.88  919.531   73.742   7.9641   78.415   7.3208 -4.673073 10.81764 
1 1 1   -3   12   16 o   35.952   8.0562  1120.00  457.728  1092.23  632.035  1150.62  663.781   35.413   10.357   36.298   10.614 -0.8843155 14.82987 
1 1 1   -3   12   17 f   73.613   7.5297  4563.17  885.589  4977.16  1561.10  4366.73  1075.37   74.063   13.504   71.189   9.5634 2.874214 16.54778 
1 1 1   -3   12   18 o   46.576   9.8907  1938.17  723.463  1938.17  723.463   0.0000   0.0000   46.576   9.8907  ?   ?  0.000000 9.890745 
1 1 1   -3   12   19 o   15.081   7.4186 -1270.9170  635.332 -1016.6310  691.544 -2647.0510  1608.75   17.142   8.2744   24.676   12.070 -7.534330 14.63379 
1 1 1   -3   13    1 o  173.045   5.4415 24366.54  1525.93 24897.68  2153.09 23830.53  2162.93  174.567   7.6110  170.746   7.8169 3.820847 10.91020 
1 1 1   -3   13    2 f  113.076   5.3794 10406.98  985.729 10305.29  1710.08 10457.58  1206.30  111.593   9.5483  113.031   6.6145 -1.437897 11.61559 
1 1 1   -3   13    3 o   94.247   5.0007  7248.28  761.021  7095.92  1305.41  7326.72  936.651   92.561   8.8091   94.588   6.1439 -2.026352 10.74004 
1 1 1   -3   13    4 o   78.658   5.9041  5074.61  747.090  4832.46  1095.82  5284.91  1021.21   76.116   9.0621   79.887   7.9957 -3.770927 12.08521 
1 1 1   -3   13    5 o   44.060   4.5831  1596.92  322.446  1832.12  464.438  1378.06  448.021   46.951   6.2602   40.448   7.0937 6.502548 9.461019 
1 1 1   -3   13    6 o  105.310   6.3677  9104.54  1081.58  9328.34  1499.86  8862.07  1561.16  105.980   8.8131  103.091   9.4500 2.889534 12.92180 
1 1 1   -3   13    7 f   62.338   6.1703  3209.19  615.141  3303.04  833.356  3096.84  911.808   62.762   8.4047   60.421   9.6361 2.341656 12.78647 
1 1 1   -3   13    8 o   94.033   4.9147  7230.43  746.316  7048.04  930.569  7559.22  1249.43   92.578   6.2391   95.407   8.1597 -2.828613 10.27172 
1 1 1   -3   13    9 o  105.636   6.4159  9186.84  1093.12  8169.46  1586.95 10105.37  1507.89   98.438   10.091  110.167   8.5122 -11.72871 13.20157 
1 1 1   -3   13   10 o  141.435   10.244 16873.52  2331.91   0.0000   0.0000 16873.52  2331.91  ?   ?   141.435   10.244 0.000000 10.24354 
1 1 1   -3   13   11 o  120.670   6.6154 12017.94  1288.70 11983.09  1842.63 12051.30  1803.03  119.300   9.6126  119.754   9.3654 -0.4541473 13.42063 
1 1 1   -3   13   12 f   50.745   9.9247  2218.42  786.906  2218.42  786.906   0.0000   0.0000   50.745   9.9247  ?   ?  0.000000 9.924664 
1 1 1   -3   13   13 o  144.973   10.821 17734.18  2523.83 17734.18  2523.83   0.0000   0.0000  144.973   10.821  ?   ?  0.000000 10.82080 
1 1 1   -3   13   14 o   75.158   4.9992  4644.14  605.405  4635.63  873.508  4652.01  839.830   74.476   7.3327   74.703   7.0198 -0.2262039 10.15111 
1 1 1   -3   13   15 o   63.827   5.4314  3370.76  556.446  3404.49  825.939  3342.72  752.979   63.316   8.2452   62.968   7.5285 0.3487282 11.16520 
1 1 1   -3   13   16 o  103.952   7.3607  9060.30  1231.94  9601.76  2047.70  8753.15  1542.27  103.960   12.399  101.034   9.5324 2.925888 15.64004 
1 1 1   -3   13   17 o   65.633   5.5438  3590.33  584.128  3526.53  833.115  3652.03  819.224   64.004   8.2225   65.289   7.9039 -1.285797 11.40535 
1 1 1   -3   13   18 o   63.193   9.3720  3468.21  930.652  3879.44  1114.54  2521.19  1691.36   66.243   10.751   51.281   17.231 14.96167 20.31015 
1 1 1   -3   14    1 o  135.036   5.6484 14868.37  1236.04 15018.77  1529.10 14584.82  2099.58  135.314   6.9972  132.552   9.8447 2.762344 12.07805 
1 1 1   -3   14    2 o   83.117   6.2275  5674.63  832.702  4897.65  1246.71  6300.44  1118.87   76.232   10.360   87.236   8.0038 -11.00385 13.09178 
1 1 1   -3   14    3 o  134.000   7.1704 14759.93  1551.41 12982.61  2230.77 16424.78  2159.04  124.360   11.189  140.625   9.5305 -16.26498 14.69783 
1 1 1   -3   14    4 o   96.572   4.5167  7593.84  706.844  7422.85  993.604  7769.04  1005.76   95.016   6.4918   97.231   6.4192 -2.215309 9.129653 
1 1 1   -3   14    5 o   86.519   6.3021  6157.52  877.511  5396.21  1146.06  7236.27  1364.24   80.331   8.9562   93.100   9.1610 -12.76933 12.81166 
1 1 1   -3   14    6 o  112.696   6.7808 10454.22  1232.59 11252.97  1700.11  9569.16  1789.61  116.227   9.0991  106.636   10.492 9.590240 13.88790 
1 1 1   -3   14    7 o  115.477   5.3788 10898.84  1006.54 11401.37  1737.50 10645.01  1234.85  116.788   9.2564  113.655   6.7346 3.132851 11.44706 
1 1 1   -3   14    8 o   50.980   5.1336  2145.45  418.337  2147.25  553.572  2143.04  638.768   50.623   6.9299   50.277   8.1164 0.3457718 10.67239 
1 1 1   -3   14    9 o   60.505   5.9265  3031.17  573.634  3216.61  895.562  2902.15  746.984   61.441   9.2841   58.657   8.0723 2.784557 12.30270 
1 1 1   -3   14   10 o   76.216   5.3759  4773.78  659.726  4971.60  783.445  4291.59  1223.19   77.591   6.2847   70.651   11.045 6.939873 12.70810 
1 1 1   -3   14   11 o  226.020   15.096 44379.52  5497.32   0.0000   0.0000 44379.52  5497.32  ?   ?   226.020   15.096 0.000000 15.09571 
1 1 1   -3   14   13 o   23.200   9.3476  229.442  540.418  127.890  656.109  443.696  953.005   23.992   10.048   30.661   12.392 -6.668491 15.95373 
1 1 1   -3   14   14 o  109.116   12.052 10421.93  2095.61 10421.93  2095.61   0.0000   0.0000  109.116   12.052  ?   ?  0.000000 12.05245 
1 1 1   -3   14   15 o   75.766   7.5430  4857.97  913.820  4857.46  1679.91  4858.18  1089.04   71.641   14.953   75.038   9.1450 -3.397491 17.52794 
1 1 1   -3   14   16 o   90.869   5.1512  6835.31  755.416  6383.92  1088.70  7254.42  1049.04   86.608   7.8421   92.791   7.0285 -6.182549 10.53083 
1 1 1   -3   14   17 o  101.651   7.6426  8717.30  1249.74  7742.37  1584.19 10323.87  2033.62   94.093   10.572  107.838   11.831 -13.74514 15.86685 
1 1 1   -3   15    1 o  203.650   13.297 35135.27  4364.05 35135.27  4364.05   0.0000   0.0000  203.650   13.297  ?   ?  0.000000 13.29655 
1 1 1   -3   15    2 o   58.189   4.9189  2779.20  459.491  3129.11  660.184  2450.43  639.925   61.445   6.7408   54.128   7.4967 7.317356 10.08165 
1 1 1   -3   15    3 o   45.664   5.6248  1728.51  407.433  1820.33  593.245  1646.53  560.540   46.341   8.1998   44.030   8.1565 2.311077 11.56570 
1 1 1   -3   15    4 o  208.759   13.654 37305.66  4593.77 37305.66  4593.77   0.0000   0.0000  208.759   13.654  ?   ?  0.000000 13.65423 
1 1 1   -3   15    5 f   79.633   4.7217  5191.56  606.604  5079.33  868.310  5298.55  847.792   78.305   6.9137   80.067   6.5926 -1.762009 9.553121 
1 1 1   -3   15    6 f  187.090   8.4978 29062.68  2576.39 29062.68  2576.39   0.0000   0.0000  187.090   8.4978  ?   ?  0.000000 8.497762 
1 1 1   -3   15    7 o  153.421   7.7648 19520.99  1924.21 17342.33  2752.20 21604.33  2691.32  142.296   12.048  159.964   10.439 -17.66780 15.94190 
1 1 1   -3   15    8 o  179.469   8.4644 26693.93  2461.72 25899.78  3523.30 27451.39  3440.95  174.067   12.575  179.723   11.882 -5.656250 17.30042 
1 1 1   -3   15   10 o  128.172   13.260 14200.31  2714.28   0.0000   0.0000 14200.31  2714.28  ?   ?   128.172   13.260 0.000000 13.25958 
1 1 1   -3   15   11 f  126.154   5.0304 13034.70  1028.38 13552.69  1444.94 12502.99  1463.95  127.817   7.0026  122.584   7.4043 5.233154 10.19117 
1 1 1   -3   15   12 o  117.643   8.1028 11618.82  1535.32 12062.50  2083.34 11091.43  2271.36  118.182   11.005  112.146   12.723 6.035545 16.82214 
1 1 1   -3   15   14 o   44.552   10.571  1796.38  751.748   0.0000   0.0000  1796.38  751.748  ?   ?    44.552   10.571 0.000000 10.57141 
1 1 1   -3   15   15 o   20.022   9.0633 -288.4282  631.451 -288.4282  631.451   0.0000   0.0000   20.022   9.0633  ?   ?  0.000000 9.063271 
1 1 1   -3   16    1 o   21.687   7.8403  324.756  353.752  307.979  553.775  336.322  459.793   24.494   9.5935   23.445   8.8537 1.048388 13.05464 
1 1 1   -3   16    2 o   70.276   8.2654  4138.48  923.310  4237.85  1141.28  3950.21  1570.82   70.509   10.292   66.392   14.959 4.116524 18.15706 
1 1 1   -3   16    3 f   41.318   10.645  1488.15  717.198  1672.80  860.560  1068.25  1297.72   43.690   11.853   39.391   14.875 4.299671 19.01985 
1 1 1   -3   16    4 o   63.861   6.5955  3386.76  672.729  3604.38  766.151  2654.09  1405.79   65.724   7.3177   54.279   15.315 11.44474 16.97387 
1 1 1   -3   16    5 o   81.667   4.9126  5465.37  647.126  5461.64  924.534  5468.95  906.094   81.148   7.1021   81.242   6.9493 -0.9384918E-01 9.936377 
1 1 1   -3   16    6 o   86.802   10.468  6383.32  1442.76  6383.32  1442.76   0.0000   0.0000   86.802   10.468  ?   ?  0.000000 10.46792 
1 1 1   -3   16    7 o  103.191   9.1342  8900.92  1511.68   0.0000   0.0000  8900.92  1511.68  ?   ?   103.191   9.1342 0.000000 9.134178 
1 1 1   -3   16    8 f   67.189   6.7311  3747.55  723.028  2547.83  1250.98  4349.34  885.998   53.375   14.211   72.182   7.6929 -18.80735 16.15937 
1 1 1   -3   16    9 o   43.892   12.560  1709.60  938.642  1803.12  1101.92  1462.31  1791.88   45.090   13.795   45.005   17.359 0.8528900E-01 22.17281 
1 1 1   -3   16   10 o   76.601   5.0982  4834.05  629.243  4631.43  895.797  5031.41  884.086   74.245   7.5504   77.564   7.1128 -3.319183 10.37308 
1 1 1   -3   16   11 o   66.763   5.8678  3700.21  628.399  3462.07  925.167  3904.18  856.213   63.444   9.2723   67.945   7.9252 -4.500538 12.19768 
1 1 1   -3   16   12 o   88.486   11.876  7005.08  1660.02  7005.08  1660.02   0.0000   0.0000   88.486   11.876  ?   ?  0.000000 11.87637 
1 1 1   -3   16   13 o   88.152   8.0072  6629.12  1131.38  6629.12  1131.38   0.0000   0.0000   88.152   8.0072  ?   ?  0.000000 8.007183 
1 1 1   -3   16   14 o   31.899   14.931 -1260.1390  1929.39   0.0000   0.0000 -1260.1390  1929.39  ?   ?    31.899   14.931 0.000000 14.93125 
1 1 1   -3   17    1 o   74.613   9.4719  4698.37  1119.46  4433.05  1340.79  5308.99  2034.06   71.611   11.977   76.502   16.861 -4.891716 20.68224 
1 1 1   -3   17    2 o  125.679   5.4279 12905.66  1105.48 13219.74  1530.86 12563.40  1598.07  126.510   7.5006  123.140   8.0527 3.370636 11.00476 
1 1 1   -3   17    3 o   32.736   8.8265  916.861  478.923  455.767  711.937  1297.99  647.271   28.319   10.937   38.772   10.174 -10.45283 14.93735 
1 1 1   -3   17    4 o   62.565   8.0823  3279.48  800.294  3072.84  1368.58  3386.87  986.552   58.791   14.464   63.080   9.9834 -4.288471 17.57488 
1 1 1   -3   17    5 o   94.603   6.7881  7387.84  1033.74 12119.54  1730.59  4762.95  1288.96  120.564   8.9210   74.624   10.988 45.94080 14.15320 
1 1 1   -3   17    6 o   18.788   8.7305 -539.4769  640.504 -127.8643  688.210 -3203.4231  1750.81   22.491   9.8607   25.409   12.462 -2.917793 15.89158 
1 1 1   -3   17    7 o  122.946   9.3282 12774.10  1844.67 12911.07  2285.56 12518.14  3124.35  122.204   11.684  116.389   17.073 5.815918 20.68763 
1 1 1   -3   17    8 o   57.746   20.787  3136.11  2483.16   0.0000   0.0000  3136.11  2483.16  ?   ?    57.746   20.787 0.000000 20.78698 
1 1 1   -3   17    9 o   74.428   6.2808  4605.98  750.469  4213.91  1051.56  5012.96  1071.36   70.022   9.5133   76.778   8.7681 -6.755623 12.93762 
1 1 1   -3   17   10 o   26.643   9.5459  535.384  523.086  629.472  759.495  450.479  721.478   30.084   11.375   27.814   10.933 2.270512 15.77703 
1 1 1   -3   17   11 o   41.917   14.465  1594.77  1193.03  1594.77  1193.03   0.0000   0.0000   41.917   14.465  ?   ?  0.000000 14.46469 
1 1 1   -3   17   12 o   37.773   12.547  1245.06  897.120  1245.06  897.120   0.0000   0.0000   37.773   12.547  ?   ?  0.000000 12.54715 
1 1 1   -3   18    1 o   91.062   6.0833  6818.33  892.528 10052.98  1266.28  3624.73  1258.21  110.381   7.1170   64.502   12.489 45.87908 14.37412 
1 1 1   -3   18    2 o   49.354   10.992  2123.10  856.595   0.0000   0.0000  2123.10  856.595  ?   ?    49.354   10.992 0.000000 10.99209 
1 1 1   -3   18    3 o  117.082   7.1712 11354.49  1354.08 11005.05  2050.30 11624.80  1803.31  113.459   11.302  117.499   9.5534 -4.039337 14.79844 
1 1 1   -3   18    4 o   40.517   10.727  1443.32  715.441   0.0000   0.0000  1443.32  715.441  ?   ?    40.517   10.727 0.000000 10.72738 
1 1 1   -3   18    5 o   46.710   7.2898  1849.59  533.776  1758.89  799.315  1922.59  717.105   44.536   11.111   46.933   9.7473 -2.396603 14.78086 
1 1 1   -3   18    6 o  155.613   15.828 21986.29  3935.92   0.0000   0.0000 21986.29  3935.92  ?   ?   155.613   15.828 0.000000 15.82829 
1 1 1   -3   18    7 o   24.075   8.6868  418.310  433.958  906.815  804.782  218.040  515.290   33.725   11.866   22.621   9.1230 11.10398 14.96780 
1 1 1   -3   18    8 o   73.082   7.0284  4501.66  822.122  3995.25  1195.60  4955.88  1132.30   66.741   11.468   75.587   9.4505 -8.845795 14.85998 
1 1 1   -3   18    9 o   99.113   6.6513  8236.40  1062.11  8008.14  1444.55  8505.00  1567.02   96.150   9.3909   98.745   9.9272 -2.595078 13.66519 
1 1 1   -3   18   10 o   93.081   8.5796  7387.53  1279.59  6396.05  2296.42  7833.98  1540.98   80.088   18.118   94.944   10.174 -14.85605 20.77896 
1 1 1   -3   18   11 o   62.729   8.4582  3382.33  837.884  4288.13  1245.47  2633.45  1132.47   69.227   11.506   53.206   13.198 16.02110 17.50942 
1 1 1   -3   19    1 o   76.853   8.6846  4989.94  1062.62   0.0000   0.0000  4989.94  1062.62  ?   ?    76.853   8.6846 0.000000 8.684571 
1 1 1   -3   19    2 o   76.961   7.2782  4945.22  896.943  4091.69  1446.95  5477.87  1143.05   67.473   13.701   80.463   8.9161 -12.99037 16.34674 
1 1 1   -3   19    3 o   69.104   6.3517  3969.52  703.333  3682.88  1026.99  4222.70  965.205   65.334   10.020   70.572   8.6189 -5.237602 13.21666 
1 1 1   -3   19    4 o   38.457   14.630  1070.82  1261.32  1132.92  1417.16  834.144  2766.66   39.964   15.431   46.587   20.103 -6.622589 25.34283 
1 1 1   -3   19    5 o   38.594   14.156  1202.43  1159.19  1202.43  1159.19   0.0000   0.0000   38.594   14.156  ?   ?  0.000000 14.15572 
1 1 1   -3   19    6 o   23.511   9.3709  279.621  536.902  144.115  744.709  426.289  774.771   25.181   10.633   28.098   11.238 -2.917885 15.47083 
1 1 1   -3   19    7 o  137.868   8.3187 16119.81  1849.85 16301.63  2920.09 15997.93  2390.77  133.772   13.662  135.119   11.014 -1.346634 17.54893 
1 1 1   -3   19    8 o   95.097   8.9538  7728.88  1363.60  6180.10  2390.43  8475.96  1660.21   78.145   19.049   98.663   10.547 -20.51771 21.77425 
1 1 1   -3   20    1 o   43.297   9.8479  1660.17  675.372  1794.90  1324.05  1612.79  785.201   44.741   15.245   42.350   11.250 2.391747 18.94666 
1 1 1   -3   20    2 o  115.895   6.1105 11160.04  1143.56 11231.52  1595.49 11084.52  1639.92  114.868   8.6343  113.904   8.9566 0.9641647 12.44076 
1 1 1   -3   20    3 o  134.081   10.450 15621.46  2252.61 16494.75  2692.57 13584.71  4112.04  136.017   12.350  110.994   23.588 25.02307 26.62608 
1 1 1   -3   20    4 o   47.948   8.6493  1993.70  647.325  1555.80  1032.24  2277.54  831.040   41.734   13.434   50.657   10.469 -8.922665 17.03206 
1 1 1   -3   20    5 o   88.266   7.2995  6539.51  1034.73  5679.58  1489.15  7342.30  1438.82   80.008   11.843   92.348   9.7624 -12.34068 15.34822 
1 1 1   -3   20    6 o   79.091   17.719  6151.06  2214.64  6151.06  2214.64   0.0000   0.0000   79.091   17.719  ?   ?  0.000000 17.71860 
1 1 1   -3   21    1 o   69.707   20.404  4942.59  2451.97  6740.21  2709.79 -3178.3491  5759.57   81.494   20.529   50.765   24.342 30.72869 31.84308 
1 1 1   -3   21    2 o  160.728   12.481 22761.48  3225.37 15929.19  3719.03 43494.58  6478.56  128.564   18.373  211.742   19.086 -83.17755 26.49224 
1 1 1   -2  -21    1 o   70.380   12.932  4426.04  1420.62  4981.80  1632.94  2696.01  2881.05   74.159   14.103   56.203   21.918 17.95643 26.06351 
1 1 1   -2  -21    2 o   19.279   9.4678 -1960.8900  1020.73 -1592.1300  1299.61 -2554.6240  1649.06   24.321   11.636   25.665   12.479 -1.343552 17.06260 
1 1 1   -2  -21    3 o   22.573   10.561 -850.0171  963.445 -628.3616  1231.55 -1199.6410  1546.72   27.370   12.493   28.754   13.430 -1.384111 18.34236 
1 1 1   -2  -21    4 o   37.709   13.276  1140.39  1007.59  1286.46  1319.62  936.145  1560.35   40.884   15.087   39.867   15.947 1.016800 21.95230 
1 1 1   -2  -21    5 o   29.582   11.719  462.245  834.912  521.049  1067.16  369.451  1340.55   32.612   13.137   34.285   14.360 -1.673325 19.46280 
1 1 1   -2  -21    6 o   43.124   16.043  1423.73  1498.25   0.0000   0.0000  1423.73  1498.25  ?   ?    43.124   16.043 0.000000 16.04313 
1 1 1   -2  -21    7 o   53.039   17.618  2535.31  1768.84   0.0000   0.0000  2535.31  1768.84  ?   ?    53.039   17.618 0.000000 17.61832 
1 1 1   -2  -21    8 o   27.092   13.088 -2455.8220  1739.22 -4058.9590  4651.34 -2195.2480  1875.25   45.881   21.967   29.289   14.003 16.59231 26.05051 
1 1 1   -2  -21    9 o   90.830   14.555  7344.43  2069.98  2080.58  4829.78  8528.89  2291.06   61.593   26.570   97.789   14.931 -36.19523 30.47766 
1 1 1   -2  -21   10 o  128.325   14.679 14531.18  2997.69   0.0000   0.0000 14531.18  2997.69  ?   ?   128.325   14.679 0.000000 14.67926 
1 1 1   -2  -20    1 o  102.636   6.9057  8770.98  1141.90  9058.94  1669.59  8517.89  1565.25  102.749   10.160   99.798   9.8050 2.950371 14.11982 
1 1 1   -2  -20    2 o   71.292   12.110  4485.46  1348.98  4485.46  1348.98   0.0000   0.0000   71.292   12.110  ?   ?  0.000000 12.10962 
1 1 1   -2  -20    3 o   33.310   14.263  157.467  1372.72  108.444  3893.29  164.427  1466.93   50.851   22.805   34.307   14.719 16.54366 27.14270 
1 1 1   -2  -20    4 o   52.668   16.517  2526.75  1568.77  2361.26  3386.33  2571.97  1770.18   56.975   23.237   53.275   17.622 3.699528 29.16310 
1 1 1   -2  -20    5 o   53.331   15.817  2595.41  1465.14  1546.34  3152.85  2884.35  1654.65   52.656   22.036   55.925   16.860 -3.268780 27.74597 
1 1 1   -2  -20    6 f   31.208   12.869  349.769  1053.07  474.118  3179.07  334.443  1116.08   48.621   21.258   31.803   13.193 16.81782 25.01914 
1 1 1   -2  -20    7 o   61.765   13.331  3417.41  1295.16  2917.47  3413.48  3501.49  1399.83   59.671   23.677   62.197   14.201 -2.525669 27.60907 
1 1 1   -2  -20    8 o   66.102   10.109  3762.87  1048.50  3403.44  1350.03  4309.23  1664.46   61.335   13.903   68.513   15.370 -7.177750 20.72522 
1 1 1   -2  -20    9 o  146.130   7.5513 17768.49  1782.10 18032.60  2334.67 17399.75  2758.60  145.833   9.9382  141.723   12.128 4.109863 15.67997 
1 1 1   -2  -20   10 o   67.277   13.638  4076.07  1436.00  4009.88  1539.02  4521.33  3991.91   66.220   14.723   67.425   25.937 -1.204216 29.82451 
1 1 1   -2  -20   11 o  134.059   7.3497 14928.88  1590.60 14421.37  2480.53 15283.29  2072.87  129.169   11.987  134.510   9.5720 -5.341599 15.33985 
1 1 1   -2  -20   12 o   44.390   19.968 -523.6653  3010.13   0.0000   0.0000 -523.6653  3010.13  ?   ?    44.390   19.968 0.000000 19.96832 
1 1 1   -2  -20   13 o   46.238   21.959 -3577.6650  4456.04   0.0000   0.0000 -3577.6650  4456.04  ?   ?    46.238   21.959 0.000000 21.95872 
1 1 1   -2  -20   14 o  116.759   12.056 11680.94  2248.24 11680.94  2248.24   0.0000   0.0000  116.759   12.056  ?   ?  0.000000 12.05566 
1 1 1   -2  -19    1 o   54.650   22.809  1727.27  3365.00  1727.27  3365.00   0.0000   0.0000   54.650   22.809  ?   ?  0.000000 22.80906 
1 1 1   -2  -19    2 o   41.859   13.659  1489.99  1064.94  1209.61  3549.62  1517.72  1116.37   53.648   22.953   42.338   13.993 11.30947 26.88249 
1 1 1   -2  -19    3 o   96.767   8.6749  7844.03  1345.90  7051.26  3527.10  7979.14  1456.08   83.295   24.497   97.351   9.3445 -14.05596 26.21921 
1 1 1   -2  -19    4 o   49.530   10.548  2134.50  820.667  2199.85  1045.39  2029.55  1324.82   49.803   12.863   48.130   15.191 1.673450 19.90518 
1 1 1   -2  -19    5 o   45.361   15.130  1741.84  1303.93  1741.84  1303.93   0.0000   0.0000   45.361   15.130  ?   ?  0.000000 15.12959 
1 1 1   -2  -19    6 o   32.383   12.963  505.881  1032.05  530.636  1149.59  403.061  2342.88   33.819   13.631   43.502   18.631 -9.683197 23.08509 
1 1 1   -2  -19    7 o  150.911   9.5584 19071.06  2325.48 18276.60  2854.03 20640.43  4011.30  146.278   12.150  152.325   16.515 -6.046860 20.50252 
1 1 1   -2  -19    8 o  135.713   10.062 15480.99  2197.16 16109.85  2612.81 13962.48  4060.08  137.522   11.840  121.617   21.381 15.90534 24.44044 
1 1 1   -2  -19    9 o   35.990   14.589  578.907  1325.02  687.568  1430.51 -77.3469  3515.54   37.729   15.206   49.735   22.026 -12.00597 26.76464 
1 1 1   -2  -19   10 o   33.221   12.947  628.492  1004.78  605.156  1101.64  743.972  2450.62   34.008   13.465   46.089   19.366 -12.08035 23.58658 
1 1 1   -2  -19   11 o  139.073   16.343 17142.36  3612.97   0.0000   0.0000 17142.36  3612.97  ?   ?   139.073   16.343 0.000000 16.34273 
1 1 1   -2  -19   12 o  130.274   21.534 16130.73  4387.23   0.0000   0.0000 16130.73  4387.23  ?   ?   130.274   21.534 0.000000 21.53384 
1 1 1   -2  -19   13 o   34.859   14.295  505.989  1290.21  546.618  1354.77  109.929  4229.89   35.754   14.653   53.064   23.786 -17.30984 27.93726 
1 1 1   -2  -19   14 o   65.258   26.308  3687.87  4283.32   0.0000   0.0000  3687.87  4283.32  ?   ?    65.258   26.308 0.000000 26.30832 
1 1 1   -2  -19   15 o   90.098   12.328  7019.70  1752.81  7019.70  1752.81   0.0000   0.0000   90.098   12.328  ?   ?  0.000000 12.32847 
1 1 1   -2  -18    1 o  233.971   10.526 45566.31  3991.07 43815.61  5515.37 47490.73  5782.55  225.815   15.160  235.036   15.265 -9.220947 21.51342 
1 1 1   -2  -18    2 o  139.182   8.6868 16035.31  1949.51 19415.46  2599.13 11687.75  2947.70  152.446   10.587  115.670   16.167 36.77641 19.32518 
1 1 1   -2  -18    6 o   82.830   9.5609  5739.45  1259.77  6502.32  1850.71  5080.79  1719.67   86.951   13.578   76.374   14.423 10.57726 19.80900 
1 1 1   -2  -18    7 o  214.618   8.4934 37901.37  2953.95 40920.95  4821.22 36086.54  3737.67  220.028   13.588  208.008   11.129 12.01952 17.56356 
1 1 1   -2  -18    8 o  162.402   8.9129 21805.50  2336.71 23354.60  3370.65 20372.13  3242.30  166.472   12.587  155.215   13.010 11.25652 18.10280 
1 1 1   -2  -18    9 o  151.006   9.8039 18959.87  2386.11 22860.83  3061.36 12921.90  3808.67  165.097   11.515  119.455   20.408 45.64208 23.43210 
1 1 1   -2  -18   10 o   80.156   8.0430  5340.75  1030.64  6041.67  1573.92  4814.58  1363.68   84.135   11.874   75.042   11.587 9.093079 16.59070 
1 1 1   -2  -18   11 o   40.300   11.828  1394.23  823.011  1497.98  1206.10  1303.84  1125.86   42.896   14.550   40.586   14.049 2.309475 20.22582 
1 1 1   -2  -18   12 o  107.739   9.1049  9694.85  1574.77  7400.62  3107.32 10487.75  1826.73   88.076   21.871  111.669   10.207 -23.59293 24.13541 
1 1 1   -2  -18   13 o  104.168   9.1910  9063.63  1535.60  8528.78  3072.42  9241.73  1772.93   95.766   20.421  104.687   10.597 -8.921875 23.00671 
1 1 1   -2  -18   14 o  110.849   8.2543 10204.51  1472.14 11826.67  3326.58  9809.46  1641.64  114.192   18.618  108.262   9.4520 5.929970 20.88010 
1 1 1   -2  -18   15 o   36.526   12.925  1026.17  956.194   0.0000   0.0000  1026.17  956.194  ?   ?    36.526   12.925 0.000000 12.92546 
1 1 1   -2  -18   16 o   96.318   25.202  9632.09  3979.05   0.0000   0.0000  9632.09  3979.05  ?   ?    96.318   25.202 0.000000 25.20195 
1 1 1   -2  -18   17 o   70.213   13.915  4374.45  1527.29  4374.45  1527.29   0.0000   0.0000   70.213   13.915  ?   ?  0.000000 13.91468 
1 1 1   -2  -18   18 o   94.394   12.971  7702.45  1931.72  8034.68  2091.73  5776.79  5035.89   96.038   13.840   77.351   29.279 18.68657 32.38553 
1 1 1   -2  -17    1 o  147.897   7.9989 18097.92  1909.96 18588.36  2601.59 17524.55  2812.97  148.605   10.879  143.579   12.206 5.026428 16.34999 
1 1 1   -2  -17    2 o  124.549   8.9552 12918.00  1795.41 13506.34  3075.15 12613.73  2211.46  124.085   15.640  122.100   11.305 1.985634 19.29817 
1 1 1   -2  -17    3 o   28.969   11.445  419.190  794.455   0.0000   0.0000  419.190  794.455  ?   ?    28.969   11.445 0.000000 11.44531 
1 1 1   -2  -17    4 o  164.844   7.5590 22364.90  2019.28 19332.62  3895.92 23478.71  2361.19  148.299   16.490  168.271   8.6886 -19.97218 18.63940 
1 1 1   -2  -17    5 o   58.478   7.7504  2862.23  716.378  3075.67  1023.79  2657.46  1002.77   59.791   10.970   55.328   11.557 4.462345 15.93452 
1 1 1   -2  -17    6 o   25.075   10.114  248.135  633.351  276.723  935.459  223.938  860.602   29.538   12.149   28.116   11.618 1.421551 16.80992 
1 1 1   -2  -17    7 o  194.893   6.8751 31140.55  2171.35 30073.61  3045.23 32244.03  3096.94  190.087   9.9202  197.181   9.6920 -7.093445 13.86883 
1 1 1   -2  -17    8 o  150.765   6.1356 18579.17  1499.04 18853.21  2145.60 18317.86  2095.22  150.934   8.8104  148.798   8.7273 2.135773 12.40117 
1 1 1   -2  -17    9 o   49.965   11.277  2156.38  891.397  2241.29  1002.89  1836.95  1945.25   50.795   12.312   49.888   18.332 0.9069328 22.08241 
1 1 1   -2  -17   10 o  146.965   6.5035 17648.69  1548.89 16791.23  2146.55 18580.08  2237.18  142.425   9.3523  149.880   9.2562 -7.455093 13.15833 
1 1 1   -2  -17   11 o  137.216   7.4774 15464.87  1656.41 14001.04  2151.63 17594.61  2595.29  129.739   10.319  145.242   11.111 -15.50307 15.16359 
1 1 1   -2  -17   12 o  198.885   9.3597 32612.89  3016.61   0.0000   0.0000 32612.89  3016.61  ?   ?   198.885   9.3597 0.000000 9.359674 
1 1 1   -2  -17   13 o   17.752   8.3967 -732.8298  638.973 -1350.8760  992.122 -294.7550  835.274   21.150   10.131   23.925   10.658 -2.774803 14.70507 
1 1 1   -2  -17   14 o  156.568   6.6161 20092.54  1678.65 19971.56  2354.49 20217.61  2393.93  154.921   9.4232  155.831   9.5256 -0.9096985 13.39899 
1 1 1   -2  -17   15 o   87.195   6.9159  6278.07  969.203  6154.58  1402.35  6390.99  1341.02   85.350   10.351   87.223   9.6491 -1.872627 14.15075 
1 1 1   -2  -17   16 o   73.584   8.8586  4541.18  1035.12  4143.08  1468.05  4934.81  1459.76   68.711   13.665   75.629   12.336 -6.917313 18.40978 
1 1 1   -2  -17   17 o  131.631   11.769 14771.66  2483.93   0.0000   0.0000 14771.66  2483.93  ?   ?   131.631   11.769 0.000000 11.76872 
1 1 1   -2  -17   18 o   20.043   7.4473  258.590  322.659  258.590  322.659   0.0000   0.0000   20.043   7.4473  ?   ?  0.000000 7.447299 
1 1 1   -2  -17   19 o   51.201   14.825  2324.14  1300.69  2324.14  1300.69   0.0000   0.0000   51.201   14.825  ?   ?  0.000000 14.82475 
1 1 1   -2  -17   20 o   31.217   13.323   84.712  1190.48 -136.2997  1265.21  1791.57  3516.05   30.763   13.432   56.739   23.467 -25.97533 27.03907 
1 1 1   -2  -16    1 o   40.183   7.6125  1370.04  477.563  1395.33  684.115  1346.01  666.965   40.194   10.417   39.496   10.310 0.6978912 14.65671 
1 1 1   -2  -16    2 o   79.510   5.5281  5185.44  707.854  4948.89  1028.79  5398.11  975.448   77.055   8.3737   80.717   7.5448 -3.661766 11.27135 
1 1 1   -2  -16    3 o  117.791   6.2709 11379.61  1192.70 11787.33  1536.87 10762.23  1891.20  119.446   7.9858  113.341   10.413 6.104881 13.12275 
1 1 1   -2  -16    4 o  136.815   8.3703 15471.68  1846.87 14888.76  2924.17 15858.52  2382.13  131.966   13.882  137.648   10.765 -5.681824 17.56669 
1 1 1   -2  -16    5 o  245.055   11.103 50056.43  4409.03 49209.75  6406.75 50818.19  6076.95  238.347   16.692  243.308   15.493 -4.960602 22.77448 
1 1 1   -2  -16    6 o  121.487   8.3911 12209.80  1641.85  8265.08  2596.12 14839.17  2119.55   96.537   17.227  133.481   9.8686 -36.94459 19.85332 
1 1 1   -2  -16    7 o  104.063   8.1535  8963.23  1363.98  8456.61  2339.52  9224.11  1678.83   98.596   15.125  105.034   9.9833 -6.438164 18.12288 
1 1 1   -2  -16    8 o   78.953   8.6779  5199.96  1091.97  4405.54  1973.05  5550.73  1311.06   69.924   17.464   81.178   10.191 -11.25407 20.21992 
1 1 1   -2  -16    9 o   33.086   11.930  785.428  818.266  412.685  1778.49  885.519  921.604   39.471   16.537   35.049   12.657 4.422165 20.82483 
1 1 1   -2  -16   10 o  106.945   8.2109  9473.56  1412.15  9866.19  2449.90  9278.19  1728.13  106.781   14.536  105.190   10.269 1.591240 17.79699 
1 1 1   -2  -16   11 o  220.090   10.635 40294.06  3793.13 36561.01  5567.37 43528.14  5181.94  205.079   16.903  226.078   14.217 -20.99939 22.08656 
1 1 1   -2  -16   12 o  111.203   8.2961 10217.85  1484.25  9078.14  2549.17 10802.41  1825.63  102.159   15.917  113.870   9.9945 -11.71098 18.79430 
1 1 1   -2  -16   13 o  144.169   8.9395 17156.37  2078.22 15953.21  3425.45 17857.21  2614.35  136.379   15.791  146.377   11.104 -9.997437 19.30471 
1 1 1   -2  -16   15 o   68.901   13.424  4116.72  1444.96  4116.72  1444.96   0.0000   0.0000   68.901   13.424  ?   ?  0.000000 13.42377 
1 1 1   -2  -16   16 o  108.129   9.1198  9739.94  1583.10 10387.26  1877.76  8149.08  2943.74  111.188   10.548   94.180   19.910 17.00713 22.53175 
1 1 1   -2  -16   17 o  147.463   5.7946 17773.42  1384.72 17430.13  1788.21 18287.57  2188.44  145.384   7.6165  148.362   9.1470 -2.977371 11.90294 
1 1 1   -2  -16   18 f   78.011   10.511  5166.46  1294.92   0.0000   0.0000  5166.46  1294.92  ?   ?    78.011   10.511 0.000000 10.51065 
1 1 1   -2  -16   19 o   76.818   6.5854  4888.32  811.868  4873.66  998.724  4916.88  1394.01   76.246   8.2126   75.299   11.813 0.9467010 14.38702 
1 1 1   -2  -16   20 o   64.399   12.368  3626.58  1243.81  3626.58  1243.81   0.0000   0.0000   64.399   12.368  ?   ?  0.000000 12.36789 
1 1 1   -2  -16   21 o   88.382   13.196  6771.15  1832.09  6771.15  1832.09   0.0000   0.0000   88.382   13.196  ?   ?  0.000000 13.19590 
1 1 1   -2  -15    1 o  116.376   7.6645 11159.13  1437.34  9279.11  2235.94 12483.19  1876.42  104.196   13.564  122.579   9.5209 -18.38350 16.57161 
1 1 1   -2  -15    2 o  190.113   8.9435 29779.81  2755.35 31781.63  4064.73 28077.95  3747.85  194.234   12.989  182.650   12.742 11.58310 18.19506 
1 1 1   -2  -15    3 o  190.489   9.3448 29931.98  2884.68 28071.04  4253.63 31516.66  3925.22  181.680   14.570  193.717   12.572 -12.03629 19.24421 
1 1 1   -2  -15    4 o   84.755   5.6004  5882.56  764.871  6659.62  1146.65  5259.64  1026.65   89.743   7.9674   79.653   8.0648 10.09006 11.33665 
1 1 1   -2  -15    5 o  170.076   6.0254 23607.87  1660.69 24412.40  2356.34 22813.88  2340.87  172.354   8.4365  166.321   8.7154 6.033173 12.12984 
1 1 1   -2  -15    6 o  184.372   7.3421 27836.93  2193.66 29870.14  3730.86 26762.60  2711.98  188.854   12.257  179.968   9.3310 8.886292 15.40452 
1 1 1   -2  -15    7 f  273.058   9.6181 61511.91  4255.98 63146.60  7325.48 60679.00  5229.02  271.362   16.740  269.893   11.956 1.469421 20.57099 
1 1 1   -2  -15    8 o   45.643   7.6887  1752.76  548.481  1658.16  778.748  1845.88  772.626   43.877   10.979   46.338   10.528 -2.460949 15.21140 
1 1 1   -2  -15    9 o   96.050   5.5882  7546.47  866.046  7672.14  1207.28  7413.25  1243.05   96.424   7.7928   94.685   8.1816 1.738991 11.29899 
1 1 1   -2  -15   10 o  214.534   6.9440 37664.04  2414.12 37389.19  3420.50 37936.83  3407.69  212.657   9.9255  214.257   9.8145 -1.599335 13.95855 
1 1 1   -2  -15   11 o  261.141   8.0636 56038.17  3412.40 55280.32  4833.56 56791.20  4818.21  257.463   11.585  261.082   11.388 -3.619690 16.24506 
1 1 1   -2  -15   12 o   54.019   7.1612  2432.59  611.435  2468.65  883.364  2399.43  847.169   53.641   10.538   52.934   10.246 0.7067795 14.69817 
1 1 1   -2  -15   13 o  152.752   6.0643 19067.36  1501.15 18583.54  2102.00 19570.95  2144.54  149.896   8.6907  153.859   8.6361 -3.962082 12.25191 
1 1 1   -2  -15   14 o   91.801   8.2439  6978.28  1213.33  7760.56  2422.50  6716.32  1401.84   94.079   16.491   89.648   9.8095 4.430885 19.18788 
1 1 1   -2  -15   15 o  139.471   7.1685 15949.31  1614.71 14542.44  2126.59 17864.68  2481.32  132.419   9.9835  146.666   10.510 -14.24713 14.49558 
1 1 1   -2  -15   17 o   93.676   5.8682  7192.94  886.326  8140.61  1057.97  4962.14  1623.21   99.533   6.5965   75.619   13.753 23.91456 15.25295 
1 1 1   -2  -15   18 o  140.930   5.9695 16243.42  1363.32 18351.47  1813.94 13506.78  2066.76  149.207   7.5262  127.041   10.123 22.16594 12.61426 
1 1 1   -2  -15   19 o   40.991   13.854  1357.43  1093.40   0.0000   0.0000  1357.43  1093.40  ?   ?    40.991   13.854 0.000000 13.85397 
1 1 1   -2  -15   20 o   69.779   12.444  4254.84  1355.61   0.0000   0.0000  4254.84  1355.61  ?   ?    69.779   12.444 0.000000 12.44450 
1 1 1   -2  -15   21 o   69.655   12.661  4246.99  1376.53  4246.99  1376.53   0.0000   0.0000   69.655   12.661  ?   ?  0.000000 12.66132 
1 1 1   -2  -15   22 o   93.702   12.715  7560.88  1880.84  7560.88  1880.84   0.0000   0.0000   93.702   12.715  ?   ?  0.000000 12.71487 
1 1 1   -2  -14    1 o  202.179   6.6615 33379.48  2182.54 32630.54  3095.35 34119.99  3077.88  199.071   9.5950  203.653   9.3262 -4.582458 13.38066 
1 1 1   -2  -14    2 o  247.613   8.7802 50327.11  3523.16 47864.58  6195.47 51504.05  4283.12  237.354   16.204  249.765   10.582 -12.41118 19.35340 
1 1 1   -2  -14    3 o  105.801   5.6246  9142.59  960.890  9759.21  1575.74  8777.55  1212.40  108.660   9.0305  103.381   7.2834 5.279160 11.60161 
1 1 1   -2  -14    4 o   33.733   10.905  914.910  679.616  645.854  768.410  1881.42  1456.38   31.236   11.515   48.158   15.986 -16.92129 19.70157 
1 1 1   -2  -14    5 o  214.004   9.7788 37686.82  3391.27 38500.80  4702.53 36804.77  4895.24  214.378   13.607  209.102   14.537 5.275726 19.91131 
1 1 1   -2  -14    6 f   28.838   10.821  516.866  684.454  519.701  765.014  505.488  1532.33   29.839   11.384   38.114   15.598 -8.275101 19.31026 
1 1 1   -2  -14    7 o   37.660   11.294  1187.55  743.923  975.543  830.970  2043.40  1669.59   35.520   12.077   50.432   17.119 -14.91237 20.95048 
1 1 1   -2  -14    8 o  152.671   8.4655 19178.64  2086.23 20211.57  2767.77 17819.71  3174.64  155.927   11.025  145.381   13.634 10.54521 17.53385 
1 1 1   -2  -14    9 o  247.636   10.724 50717.25  4303.74 49074.07  5994.60 52465.09  6182.56  240.546   15.460  248.781   15.411 -8.234879 21.82943 
1 1 1   -2  -14   10 o  190.323   8.8738 29773.49  2736.87 28309.56  3739.58 31462.06  4016.26  183.856   12.628  193.748   12.865 -9.891785 18.02686 
1 1 1   -2  -14   11 o  193.858   14.174 31731.78  4421.88   0.0000   0.0000 31731.78  4421.88  ?   ?   193.858   14.174 0.000000 14.17383 
1 1 1   -2  -14   12 o   59.433   17.897  3086.72  1865.38   0.0000   0.0000  3086.72  1865.38  ?   ?    59.433   17.897 0.000000 17.89733 
1 1 1   -2  -14   13 o   29.595   9.1767  719.918  485.791  585.537  734.116  824.603  647.948   30.114   11.225   32.231   10.661 -2.117252 15.48077 
1 1 1   -2  -14   14 o  149.941   8.4130 18560.34  2035.96 18508.54  2650.78 18634.87  3179.31  148.731   11.077  148.180   13.384 0.5510864 17.37393 
1 1 1   -2  -14   15 o  168.605   5.9402 23215.63  1623.02 23549.06  2213.25 22827.72  2387.21  169.251   8.0694  166.158   8.8980 3.093521 12.01207 
1 1 1   -2  -14   16 o   33.227   7.2775  938.281  381.013  949.025  431.058  899.902  814.702   33.360   8.0631   34.471   11.950 -1.111664 14.41572 
1 1 1   -2  -14   18 o  143.907   11.399 17327.21  2636.50   0.0000   0.0000 17327.21  2636.50  ?   ?   143.907   11.399 0.000000 11.39876 
1 1 1   -2  -14   19 o   60.157   6.0157  2988.36  578.581  3648.63  681.541  1284.75  1094.75   66.454   6.4081   40.279   13.859 26.17503 15.26844 
1 1 1   -2  -14   20 o  152.920   7.0921 19192.30  1757.49 17526.22  2767.07 20318.88  2275.38  144.008   11.965  156.490   9.0105 -12.48268 14.97868 
1 1 1   -2  -14   22 o   47.842   12.915  2022.14  1024.68  2022.14  1024.68   0.0000   0.0000   47.842   12.915  ?   ?  0.000000 12.91541 
1 1 1   -2  -14   23 o  111.703   11.673 10609.75  2081.80 10609.75  2081.80   0.0000   0.0000  111.703   11.673  ?   ?  0.000000 11.67302 
1 1 1   -2  -13    1 o  230.812   14.362 44445.91  5345.21 44445.91  5345.21   0.0000   0.0000  230.812   14.362  ?   ?  0.000000 14.36179 
1 1 1   -2  -13    2 o   79.448   6.8926  5181.77  878.606  5579.16  1135.77  4589.58  1386.46   82.164   8.6605   73.717   12.020 8.447029 14.81525 
1 1 1   -2  -13    3 o   95.199   7.1699  7429.09  1098.00  7538.60  1401.80  7255.23  1766.21   95.557   9.1649   93.112   11.983 2.445091 15.08629 
1 1 1   -2  -13    4 o  117.649   5.0875 11249.12  969.952 10812.42  1365.23 11694.22  1378.30  114.920   7.3697  119.568   7.1461 -4.647934 10.26544 
1 1 1   -2  -13    5 o  234.699   7.1297 44901.68  2711.69 44396.57  3822.59 45413.35  3847.34  232.662   10.139  235.325   10.089 -2.663055 14.30291 
1 1 1   -2  -13    6 o  286.198   8.6248 66971.22  4000.12 65115.64  5652.75 68832.44  5661.33  280.851   12.420  288.894   12.093 -8.043274 17.33477 
1 1 1   -2  -13    7 o  105.879   5.0551  9112.78  867.349  9866.75  1243.66  8398.77  1210.26  109.786   7.0272  101.189   7.4325 8.596581 10.22860 
1 1 1   -2  -13    8 o   93.352   6.4846  7134.77  974.907  8069.44  1157.06  4847.22  1810.14   99.185   7.2489   74.875   15.431 24.30982 17.04919 
1 1 1   -2  -13    9 o  218.119   8.0806 38913.56  2856.24 39881.33  3487.57 36942.24  4977.55  220.340   9.7673  209.785   14.735 10.55444 17.67816 
1 1 1   -2  -13   10 o   86.338   5.1862  6086.74  722.252  5914.09  1030.26  6253.59  1012.80   84.726   7.5840   87.205   7.2321 -2.479286 10.47948 
1 1 1   -2  -13   11 o  170.150   7.2024 23661.89  1985.94 24594.86  2402.85 21650.96  3527.72  173.164   8.5628  160.433   13.700 12.73120 16.15602 
1 1 1   -2  -13   12 o  152.408   8.1285 19092.07  2000.32 19795.92  2702.84 18239.69  2974.37  154.346   10.876  147.509   12.563 6.837296 16.61621 
1 1 1   -2  -13   13 o   48.345   9.8769  1994.45  747.658  1719.32  848.424  2950.69  1581.72   44.701   11.609   58.092   16.195 -13.39109 19.92557 
1 1 1   -2  -13   14 o   41.741   9.8237  1493.93  653.443  1542.04  764.167  1363.05  1260.36   42.360   11.025   42.306   14.852 0.5384827E-01 18.49702 
1 1 1   -2  -13   15 o  185.715   12.561 28986.96  3758.09   0.0000   0.0000 28986.96  3758.09  ?   ?   185.715   12.561 0.000000 12.56108 
1 1 1   -2  -13   16 o   15.428   6.1963   90.460  236.636   10.223  254.378  606.202  644.928   14.651   6.2020   29.351   10.590 -14.69985 12.27245 
1 1 1   -2  -13   17 o   43.157   5.7908  1545.90  394.775  690.350  451.246  4336.77  815.007   28.908   8.8245   72.472   7.0279 -43.56419 11.28113 
1 1 1   -2  -13   18 o  264.302   16.320 59424.29  6955.64 59424.29  6955.64   0.0000   0.0000  264.302   16.320  ?   ?  0.000000 16.31964 
1 1 1   -2  -13   19 o  151.281   10.625 19048.08  2588.35 19048.08  2588.35   0.0000   0.0000  151.281   10.625  ?   ?  0.000000 10.62544 
1 1 1   -2  -13   20 o   73.279   7.5331  4458.99  881.829  4386.94  949.763  4909.31  2374.34   72.510   8.2285   72.974   19.643 -0.4642105 21.29714 
1 1 1   -2  -13   21 o  114.102   7.0251 10722.82  1292.66 10377.92  1905.29 11016.98  1759.59  111.062   10.719  114.891   9.5370 -3.829239 14.34779 
1 1 1   -2  -13   22 o  112.948   18.771 11774.12  3315.19   0.0000   0.0000 11774.12  3315.19  ?   ?   112.948   18.771 0.000000 18.77114 
1 1 1   -2  -12    1 o  191.778   7.1594 29933.80  2224.99 29192.91  3923.62 30284.99  2701.33  188.013   12.957  192.702   8.6504 -4.689148 15.57919 
1 1 1   -2  -12    2 o  144.445   7.9495 17046.19  1853.63 17046.19  1853.63   0.0000   0.0000  144.445   7.9495  ?   ?  0.000000 7.949482 
1 1 1   -2  -12    3 o  180.236   8.3257 26471.88  2431.74 26471.88  2431.74   0.0000   0.0000  180.236   8.3257  ?   ?  0.000000 8.325688 
1 1 1   -2  -12    4 o  162.727   5.5817 21510.88  1471.91 22126.29  2077.42 20890.50  2085.79  164.839   7.7769  159.939   8.0736 4.900558 11.20994 
1 1 1   -2  -12    5 o  238.654   7.2452 46353.30  2802.05 45944.51  3956.08 46764.83  3969.35  237.068   10.298  239.187   10.241 -2.118713 14.52276 
1 1 1   -2  -12    6 o  218.809   6.8189 38951.56  2417.89 38055.55  3403.63 39864.39  3435.42  215.824   9.7317  220.919   9.5960 -5.094879 13.66708 
1 1 1   -2  -12    7 o  206.776   9.7614 34951.80  3270.93 42345.98  4574.10 27213.70  4679.27  226.633   12.503  180.407   16.177 46.22585 20.44576 
1 1 1   -2  -12    8 o  192.082   6.3000 30014.48  1961.02 30034.10  2763.22 29994.58  2783.49  191.766   8.8918  191.627   8.9635 0.1384735 12.62565 
1 1 1   -2  -12    9 o  322.449   9.4190 85064.68  4921.79 89637.09  6971.84 80521.99  6949.15  329.545   13.055  312.031   13.743 17.51367 18.95520 
1 1 1   -2  -12   10 o  127.237   5.6851 13168.80  1172.22 11603.09  1393.35 16961.10  2168.48  119.072   7.2556  143.627   9.3680 -24.55487 11.84918 
1 1 1   -2  -12   11 o  300.089   8.7737 73724.96  4266.69 72808.23  6034.20 74641.57  6033.82  296.625   12.553  300.415   12.394 -3.790161 17.64076 
1 1 1   -2  -12   12 o   70.621   5.1609  4078.65  586.537  4153.43  846.202  4009.50  813.728   70.915   7.4761   69.691   7.3143 1.223877 10.45898 
1 1 1   -2  -12   13 o  182.553   8.7807 27348.10  2597.60 29116.11  3601.79 25431.80  3749.80  187.007   11.948  174.123   13.392 12.88394 17.94672 
1 1 1   -2  -12   14 o  211.495   9.7906 36850.07  3355.56 37595.28  4619.09 36017.33  4882.85  211.652   13.538  206.519   14.686 5.133347 19.97384 
1 1 1   -2  -12   15 o  294.113   18.703 74775.27  8867.90   0.0000   0.0000 74775.27  8867.90  ?   ?   294.113   18.703 0.000000 18.70305 
1 1 1   -2  -12   16 o   89.124   5.7607  6505.71  827.562  6452.41  1300.93  6541.94  1072.55   88.017   9.2596   89.044   7.5028 -1.026184 11.91774 
1 1 1   -2  -12   17 o   75.487   4.2568  4650.44  518.604  3547.70  630.559  6955.70  911.696   65.639   5.9941   92.063   6.1463 -26.42386 8.585231 
1 1 1   -2  -12   18 o  189.474   8.5907 29523.34  2637.75 28337.45  3653.40 30814.70  3812.38  183.826   12.336  191.723   12.336 -7.897461 17.44547 
1 1 1   -2  -12   20 o  167.453   7.5796 22989.38  2056.81 24548.67  3281.43 21980.33  2639.72  171.201   11.902  162.723   10.060 8.477997 15.58360 
1 1 1   -2  -12   21 o   79.673   6.5020  5233.52  832.166  5330.99  1055.82  5073.67  1352.10   80.000   8.2632   77.179   11.133 2.821449 13.86424 
1 1 1   -2  -12   22 f   87.866   5.3849  6328.11  763.055  6233.15  914.708  6545.42  1383.72   86.965   6.5384   88.216   9.8474 -1.250740 11.82037 
1 1 1   -2  -12   23 o   67.432   21.408  4372.59  2628.11   0.0000   0.0000  4372.59  2628.11  ?   ?    67.432   21.408 0.000000 21.40785 
1 1 1   -2  -12   24 o   50.157   21.328  809.237  3030.72   0.0000   0.0000  809.237  3030.72  ?   ?    50.157   21.328 0.000000 21.32804 
1 1 1   -2  -11    1 o  362.117   14.543 107743.30  8534.37   0.0000   0.0000 107743.30  8534.37  ?   ?   362.117   14.543 0.000000 14.54342 
1 1 1   -2  -11    2 o  200.743   13.635 33191.77  4409.24   0.0000   0.0000 33191.77  4409.24  ?   ?   200.743   13.635 0.000000 13.63484 
1 1 1   -2  -11    3 o  195.143   13.296 31343.71  4179.74 31343.71  4179.74   0.0000   0.0000  195.143   13.296  ?   ?  0.000000 13.29648 
1 1 1   -2  -11    4 o  157.687   12.262 20459.79  3108.77 20459.79  3108.77   0.0000   0.0000  157.687   12.262  ?   ?  0.000000 12.26213 
1 1 1   -2  -11    5 o  174.187   12.341 24946.47  3461.10 24946.47  3461.10   0.0000   0.0000  174.187   12.341  ?   ?  0.000000 12.34136 
1 1 1   -2  -11    6 o  124.156   7.0484 12570.98  1412.28 12075.50  2089.46 12987.73  1916.29  121.151   10.755  125.885   9.4629 -4.734062 14.32499 
1 1 1   -2  -11    7 o  103.094   7.0844  8681.83  1176.39  7093.94  1784.54  9902.16  1564.43   92.316   12.230  109.901   8.8593 -17.58568 15.10151 
1 1 1   -2  -11    8 o  353.671   20.764 104882.40 11848.26   0.0000   0.0000 104882.40 11848.26  ?   ?   353.671   20.764 0.000000 20.76387 
1 1 1   -2  -11    9 o  268.179   16.169 59719.34  6994.00   0.0000   0.0000 59719.34  6994.00  ?   ?   268.179   16.169 0.000000 16.16888 
1 1 1   -2  -11   10 o  234.810   7.9027 44933.11  3007.12 48479.12  3708.53 38125.68  5138.34  243.610   9.3940  214.242   14.893 29.36838 17.60784 
1 1 1   -2  -11   11 o  129.841   4.8935 13694.37  1029.64 13974.31  1473.53 13427.28  1439.34  130.808   6.9765  128.218   6.9532 2.589722 9.849820 
1 1 1   -2  -11   12 o  309.502   10.963 78739.77  5498.49 89758.10  9463.00 73123.60  6756.02  326.107   17.976  296.906   14.042 29.20020 22.81014 
1 1 1   -2  -11   13 o  103.325   4.9638  8680.11  831.146  8379.26  991.956  9389.01  1522.68  101.253   6.0735  106.703   8.8868 -5.449318 10.76390 
1 1 1   -2  -11   14 o  128.514   4.9524 13434.22  1031.39 13298.33  1392.69 13599.27  1534.85  127.473   6.7661  128.790   7.3849 -1.316978 10.01586 
1 1 1   -2  -11   15 o  181.188   8.5870 26938.41  2521.32 26076.84  3458.97 27915.15  3682.93  176.776   12.148  182.769   12.510 -5.993530 17.43778 
1 1 1   -2  -11   16 o  178.592   13.050 26760.39  3750.57   0.0000   0.0000 26760.39  3750.57  ?   ?   178.592   13.050 0.000000 13.04960 
1 1 1   -2  -11   17 o   49.452   6.7028  2034.93  523.312  1771.26  760.958  2271.51  720.820   45.370   10.550   51.838   8.9014 -6.467979 13.80324 
1 1 1   -2  -11   18 o  238.658   10.660 47328.85  4122.76 46117.23  5672.41 48685.58  6002.51  232.236   15.155  238.243   15.634 -6.006119 21.77413 
1 1 1   -2  -11   20 o  193.657   13.492 31495.24  4207.61   0.0000   0.0000 31495.24  4207.61  ?   ?   193.657   13.492 0.000000 13.49173 
1 1 1   -2  -11   21 o  203.878   6.8570 34038.12  2265.48 35627.96  3092.82 32197.51  3327.82  207.717   9.1881  196.653   10.480 11.06396 13.93766 
1 1 1   -2  -11   22 o   27.632   8.1249  640.095  388.021  668.620  417.968  462.165  1043.90   28.293   8.4609   32.349   13.007 -4.056101 15.51639 
1 1 1   -2  -11   23 o  161.971   17.036 23320.39  4404.43   0.0000   0.0000 23320.39  4404.43  ?   ?   161.971   17.036 0.000000 17.03551 
1 1 1   -2  -11   25 o   78.349   7.2577  5093.61  911.024   0.0000   0.0000  5093.61  911.024  ?   ?    78.349   7.2577 0.000000 7.257706 
1 1 1   -2  -10    1 o  203.370   9.1560 33672.13  3017.52 30984.21  4293.96 36294.63  4241.37  194.037   13.745  210.350   12.499 -16.31223 18.57782 
1 1 1   -2  -10    3 o  172.434   7.9297 24175.69  2215.83   0.0000   0.0000 24175.69  2215.83  ?   ?   172.434   7.9297 0.000000 7.929733 
1 1 1   -2  -10    4 o  396.888   13.056 128834.20  8397.27 120552.80 14548.80 132971.20 10282.99  379.163   23.799  402.350   15.771 -23.18683 28.54997 
1 1 1   -2  -10    5 o   61.379   11.687  3176.40  1120.00  3176.40  1120.00   0.0000   0.0000   61.379   11.687  ?   ?  0.000000 11.68693 
1 1 1   -2  -10    6 o  430.851   17.363 152962.30 12122.86 152962.30 12122.86   0.0000   0.0000  430.851   17.363  ?   ?  0.000000 17.36289 
1 1 1   -2  -10    7 o  151.834   5.5475 18712.48  1364.96 19027.80  1938.12 18402.17  1922.65  152.772   7.8551  150.224   7.9258 2.547943 11.15894 
1 1 1   -2  -10    8 o  217.441   9.3163 38510.26  3282.76 41823.16  4705.10 35367.92  4582.39  225.702   12.918  207.314   13.717 18.38817 18.84225 
1 1 1   -2  -10    9 f  319.571   13.334 83693.31  6905.46 76445.03  9792.31 90863.61  9739.49  302.651   20.080  330.890   18.234 -28.23904 27.12325 
1 1 1   -2  -10   10 o  226.329   9.4111 41764.89  3451.74 46962.53  4959.03 36880.04  4807.50  239.026   12.850  211.414   14.113 27.61276 19.08673 
1 1 1   -2  -10   12 o  255.102   7.4003 53009.15  3059.27 53197.61  4297.81 52815.57  4355.70  254.900   10.405  253.937   10.585 0.9629059 14.84212 
1 1 1   -2  -10   13 o  242.443   7.4211 47924.27  2915.65 49225.82  4095.84 46587.15  4151.42  245.004   10.316  238.224   10.754 6.780243 14.90174 
1 1 1   -2  -10   14 o  119.909   4.9688 11688.85  965.514 12935.70  1317.79 10243.79  1418.67  125.832   6.4845  111.701   7.8880 14.13107 10.21127 
1 1 1   -2  -10   15 o  165.656   5.7412 22349.99  1541.22 23062.90  2129.48 21565.75  2233.47  167.908   7.8261  162.004   8.5375 5.904190 11.58179 
1 1 1   -2  -10   16 o  150.113   7.9509 18507.30  1927.26 18537.84  2595.23 18469.75  2877.74  149.399   10.792  148.679   12.047 0.7200470 16.17435 
1 1 1   -2  -10   17 o  127.036   12.002 13525.66  2441.60   0.0000   0.0000 13525.66  2441.60  ?   ?   127.036   12.002 0.000000 12.00240 
1 1 1   -2  -10   18 o   69.501   5.7823  3967.54  645.341  4244.63  704.786  2529.72  1605.47   71.848   6.1113   54.120   16.666 17.72764 17.75142 
1 1 1   -2  -10   19 o  209.439   9.7255 36295.96  3300.86 40178.52  4615.58 32231.45  4722.50  218.163   13.116  194.023   15.140 24.14006 20.03108 
1 1 1   -2  -10   20 o   63.766   6.4289  3352.74  655.260  3544.13  820.869  3016.60  1087.89   65.296   7.9197   59.288   11.738 6.007984 14.16006 
1 1 1   -2  -10   21 f   99.155   5.9784  8047.94  956.132  8514.93  1141.69  6951.18  1749.62  101.822   6.9609   90.619   12.226 11.20245 14.06907 
1 1 1   -2  -10   22 o  184.922   7.0387 28060.29  2109.30 29097.40  3755.23 27582.26  2549.49  185.402   12.573  182.772   8.6077 2.629898 15.23726 
1 1 1   -2  -10   24 o  181.456   8.5903 27392.56  2526.01   0.0000   0.0000 27392.56  2526.01  ?   ?   181.456   8.5903 0.000000 8.590318 
1 1 1   -2  -10   25 o  104.654   6.5823  9027.11  1110.64  7135.17  2098.46  9763.30  1309.01   89.839   14.938  108.590   7.4843 -18.75137 16.70843 
1 1 1   -2   -9    1 o  253.415   7.4310 52186.88  3051.65 53066.90  4318.96 51309.52  4312.41  255.179   10.444  250.896   10.606 4.283478 14.88554 
1 1 1   -2   -9    2 o  179.673   5.5177 26199.00  1606.56 27363.95  2281.11 25052.43  2263.04  183.487   7.6716  175.546   7.9551 7.941238 11.05155 
1 1 1   -2   -9    3 o  408.939   13.247 136737.91  8778.76 130100.50 15195.05 140063.30 10755.35  394.235   23.897  413.002   16.070 -18.76666 28.79790 
1 1 1   -2   -9    4 o  456.862   26.372 175667.80 19441.32   0.0000   0.0000 175667.80 19441.32  ?   ?   456.862   26.372 0.000000 26.37154 
1 1 1   -2   -9    5 o   64.543   8.3693  3443.60  854.762   0.0000   0.0000  3443.60  854.762  ?   ?    64.543   8.3693 0.000000 8.369252 
1 1 1   -2   -9    6 o  174.090   11.375 24822.47  3191.55 24822.47  3191.55   0.0000   0.0000  174.090   11.375  ?   ?  0.000000 11.37538 
1 1 1   -2   -9    7 o  216.327   9.5063 38096.38  3332.55 38096.38  3332.55   0.0000   0.0000  216.327   9.5063  ?   ?  0.000000 9.506290 
1 1 1   -2   -9    8 o  336.925   9.6509 92438.84  5269.36 94518.88  7454.79 90361.93  7449.21  339.880   13.535  332.250   13.835 7.630463 19.35481 
1 1 1   -2   -9    9 o  116.713   4.6064 11050.45  871.241 10977.94  1238.58 11121.47  1225.76  116.070   6.6122  116.840   6.4995 -0.7696152 9.271760 
1 1 1   -2   -9   10 o   84.414   5.8820  5813.60  799.606  5619.50  903.884  6512.21  1714.84   82.890   6.7886   88.427   12.300 -5.537010 14.04907 
1 1 1   -2   -9   11 o  257.841   10.993 54295.98  4593.14 62731.49  6487.61 45818.37  6503.79  275.961   14.559  234.930   17.203 41.03172 22.53650 
1 1 1   -2   -9   12 o  302.863   12.675 75238.20  6220.63 88501.52  8789.66 61928.69  8804.96  326.635   16.661  271.586   20.150 55.04913 26.14576 
1 1 1   -2   -9   13 o  160.987   6.3715 21079.22  1662.22 27846.32  2884.02 17713.13  2034.04  184.327   9.6890  147.104   8.5696 37.22208 12.93508 
1 1 1   -2   -9   14 o  128.584   4.8329 13431.98  1007.04 12790.61  1368.53 14189.41  1487.21  125.138   6.7737  131.789   6.9886 -6.651001 9.732650 
1 1 1   -2   -9   15 o  236.871   7.0546 45769.46  2707.96 44263.49  3790.82 47338.72  3869.66  232.131   10.077  240.102   9.9454 -7.970825 14.15846 
1 1 1   -2   -9   16 o  157.922   8.1786 20476.79  2085.86 21966.86  2862.79 18790.59  3045.38  162.761   10.917  149.881   12.657 12.88039 16.71449 
1 1 1   -2   -9   17 o  241.886   10.874 48386.79  4262.40 50963.34  5934.12 45640.59  6126.38  245.622   14.980  231.432   16.442 14.18933 22.24292 
1 1 1   -2   -9   18 o  125.636   5.5534 12863.93  1130.64 12839.99  1910.81 12876.83  1402.52  124.472   9.5458  125.311   6.9336 -0.8390121 11.79817 
1 1 1   -2   -9   19 o  198.830   9.2293 32630.00  2973.77 35371.76  4160.19 29765.34  4252.42  205.067   12.580  187.156   14.125 17.91098 18.91456 
1 1 1   -2   -9   20 o  120.006   7.0040 11831.85  1356.17 13024.44  1846.68 10435.68  1998.09  125.335   9.1554  111.464   11.214 13.87166 14.47672 
1 1 1   -2   -9   21 o  267.840   8.2707 58840.52  3589.85 57843.96  5077.35 59836.66  5076.27  263.870   11.874  268.491   11.667 -4.621063 16.64655 
1 1 1   -2   -9   22 o  134.155   6.3199 14711.96  1373.95 13860.06  2499.33 15080.90  1644.78  128.177   12.179  135.377   7.5270 -7.200058 14.31712 
1 1 1   -2   -9   23 o  166.216   12.438 23427.94  3325.94 23427.94  3325.94   0.0000   0.0000  166.216   12.438  ?   ?  0.000000 12.43783 
1 1 1   -2   -9   24 o  127.117   11.604 13750.22  2363.93 13750.22  2363.93   0.0000   0.0000  127.117   11.604  ?   ?  0.000000 11.60350 
1 1 1   -2   -9   25 o   76.793   5.9388  4865.62  733.305  5225.98  1538.71  4759.72  834.120   77.281   12.730   75.718   6.8728 1.563194 14.46663 
1 1 1   -2   -9   26 o  144.646   13.045 17987.75  3024.86   0.0000   0.0000 17987.75  3024.86  ?   ?   144.646   13.045 0.000000 13.04496 
1 1 1   -2   -8    1 o  329.992   13.071 89218.79  6989.63 78786.13  9872.88 99702.10  9896.82  307.265   19.936  346.841   17.666 -39.57617 26.63698 
1 1 1   -2   -8    2 o  334.000   13.587 91483.91  7354.27 98038.93 10398.32 84923.40 10402.68  343.431   18.755  318.901   20.234 24.52988 27.58933 
1 1 1   -2   -8    3 o  237.124   14.400 46325.00  5507.14 46325.00  5507.14   0.0000   0.0000  237.124   14.400  ?   ?  0.000000 14.39974 
1 1 1   -2   -8    5 o  252.296   15.208 52423.67  6188.88   0.0000   0.0000 52423.67  6188.88  ?   ?   252.296   15.208 0.000000 15.20829 
1 1 1   -2   -8    6 o  326.177   19.071 88124.99 10036.62   0.0000   0.0000 88124.99 10036.62  ?   ?   326.177   19.071 0.000000 19.07097 
1 1 1   -2   -8    7 o  168.372   11.109 23210.75  3014.19 23210.75  3014.19   0.0000   0.0000  168.372   11.109  ?   ?  0.000000 11.10945 
1 1 1   -2   -8    8 o  144.847   10.084 17167.55  2352.33 17167.55  2352.33   0.0000   0.0000  144.847   10.084  ?   ?  0.000000 10.08440 
1 1 1   -2   -8    9 o  239.268   10.165 46633.39  3941.44 46876.39  5558.08 46387.59  5590.14  238.830   14.429  237.540   14.593 1.290588 20.52154 
1 1 1   -2   -8   10 o  221.862   6.8386 39983.96  2458.70 42450.35  3466.43 37486.91  3487.91  228.350   9.3675  214.511   10.034 13.83904 13.72679 
1 1 1   -2   -8   11 o  117.221   4.5227 11146.78  859.123 11261.02  1191.63 11023.13  1239.77  117.589   6.2761  116.304   6.6052 1.284592 9.111405 
1 1 1   -2   -8   12 o  262.559   10.833 56280.46  4609.27 53915.39  6497.93 58675.71  6539.26  255.448   15.774  266.709   15.193 -11.26054 21.90079 
1 1 1   -2   -8   13 o  260.642   11.083 55563.22  4681.04 60363.34  6606.37 50723.31  6633.70  270.173   15.150  247.058   16.667 23.11531 22.52346 
1 1 1   -2   -8   14 o   85.378   4.3745  5932.67  603.215  6905.41  828.109  4833.10  880.445   92.012   5.5801   76.714   7.1652 15.29763 9.081708 
1 1 1   -2   -8   15 o  139.765   9.9367 16089.00  2235.92 16089.00  2235.92   0.0000   0.0000  139.765   9.9367  ?   ?  0.000000 9.936670 
1 1 1   -2   -8   16 o  242.762   7.4204 48130.27  2919.21 48511.45  4128.56 47749.16  4128.21  242.768   10.494  240.822   10.578 1.945099 14.90054 
1 1 1   -2   -8   17 o  107.791   6.7061  9521.51  1165.60  7468.42  1708.16 11310.49  1594.51   94.338   11.405  117.150   8.4558 -22.81210 14.19766 
1 1 1   -2   -8   18 o   86.215   5.2710  6075.10  732.886  4821.90  1322.55  6630.48  880.427   75.550   11.137   89.961   6.0749 -14.41104 12.68567 
1 1 1   -2   -8   19 o  111.056   4.6211 10037.04  831.656  9740.99  1180.54 10328.72  1171.79  108.941   6.7198  112.242   6.4696 -3.301491 9.328058 
1 1 1   -2   -8   20 o   30.551   7.1814  795.602  349.540  684.281  398.349  1168.20  728.775   28.510   8.1895   37.212   11.182 -8.701685 13.86051 
1 1 1   -2   -8   21 o   87.296   4.2194  6195.85  596.894  6315.80  851.566  6080.00  836.896   87.779   6.0229   86.116   6.0351 1.663605 8.526302 
1 1 1   -2   -8   22 o  205.797   7.2191 34665.39  2407.55 36695.45  4283.94 33728.23  2910.70  209.197   12.697  202.477   8.8709 6.720428 15.48864 
1 1 1   -2   -8   23 o  180.396   8.3971 26874.77  2454.79 28838.33  3616.89 25197.82  3342.52  184.625   12.157  172.611   12.025 12.01369 17.09923 
1 1 1   -2   -8   24 o  164.514   12.589 23044.74  3330.65 23044.74  3330.65   0.0000   0.0000  164.514   12.589  ?   ?  0.000000 12.58863 
1 1 1   -2   -8   25 o   25.345   7.8321  532.766  354.203  1551.11  1190.79  433.920  370.995   42.875   14.458   23.701   8.0696 19.17351 16.55754 
1 1 1   -2   -8   26 o   60.232   8.9441  3074.31  846.506  2971.86  978.431  3379.22  1688.00   58.684   10.682   60.891   16.635 -2.207066 19.76946 
1 1 1   -2   -7    1 o  312.840   8.9139 79936.85  4519.04 76529.71  6389.69 83346.56  6392.10  304.759   12.938  318.261   12.394 -13.50186 17.91639 
1 1 1   -2   -7    2 o  260.955   7.6590 55503.70  3238.88 54129.05  4580.68 56878.10  4580.25  256.901   11.003  263.422   10.730 -6.520874 15.36841 
1 1 1   -2   -7    3 o  156.369   6.0445 19882.77  1531.68 18568.97  2655.14 20538.04  1875.14  150.112   10.991  158.797   7.2868 -8.684738 13.18727 
1 1 1   -2   -7    4 o  122.754   4.5339 12231.94  901.918 12581.73  1276.97 11883.75  1274.04  124.225   6.3647  120.699   6.5380 3.525208 9.124418 
1 1 1   -2   -7    5 o   36.965   4.5818  1125.92  268.580  1199.99  325.781  968.766  474.538   38.057   5.4370   33.834   8.6280 4.222919 10.19822 
1 1 1   -2   -7    6 o  242.289   6.8935 47719.33  2706.62 47534.52  3826.97 47904.30  3828.50  241.426   9.7817  242.369   9.7476 -0.9426880 13.80931 
1 1 1   -2   -7    7 o  169.257   7.8029 23294.24  2140.22   0.0000   0.0000 23294.24  2140.22  ?   ?   169.257   7.8029 0.000000 7.802895 
1 1 1   -2   -7    8 o  311.915   18.300 80447.90  9209.42   0.0000   0.0000 80447.90  9209.42  ?   ?   311.915   18.300 0.000000 18.29973 
1 1 1   -2   -7    9 o  105.787   8.5730  9159.40  1457.03  9159.40  1457.03   0.0000   0.0000  105.787   8.5730  ?   ?  0.000000 8.573007 
1 1 1   -2   -7   10 o  190.536   12.142 29752.75  3729.49 29752.75  3729.49   0.0000   0.0000  190.536   12.142  ?   ?  0.000000 12.14183 
1 1 1   -2   -7   11 o   84.875   4.1521  5842.40  571.095  6601.91  791.171  5016.14  825.204   90.030   5.4485   78.318   6.5625 11.71189 8.529518 
1 1 1   -2   -7   12 o  129.900   4.9306 13691.79  1037.93  9018.19  1680.19 16575.89  1319.89  104.721   10.023  142.894   5.6999 -38.17302 11.53053 
1 1 1   -2   -7   13 o  358.212   20.944 107325.70 12105.10   0.0000   0.0000 107325.70 12105.10  ?   ?   358.212   20.944 0.000000 20.94437 
1 1 1   -2   -7   14 o  130.639   9.7491 14011.41  2049.05   0.0000   0.0000 14011.41  2049.05  ?   ?   130.639   9.7491 0.000000 9.749098 
1 1 1   -2   -7   15 o  286.668   8.3913 67071.59  3898.20 70646.60  5517.38 63508.18  5508.41  293.240   11.611  277.819   12.235 15.42065 16.86720 
1 1 1   -2   -7   16 f  155.536   5.6625 19682.42  1427.23 22002.23  1765.35 15304.88  2425.04  164.322   6.6295  135.930   11.106 28.39207 12.93423 
1 1 1   -2   -7   17 o  189.747   8.6651 29518.55  2664.44 28942.69  3811.95 30068.65  3725.70  186.239   12.706  190.072   12.160 -3.833115 17.58710 
1 1 1   -2   -7   18 o  166.900   6.5957 22745.18  1783.90 21592.54  3124.85 23302.43  2172.74  160.750   12.084  168.639   7.9505 -7.888947 14.46494 
1 1 1   -2   -7   19 o  102.916   4.3575  8613.59  726.734  8972.43  1035.19  8264.87  1020.48  104.676   6.1294  100.418   6.3030 4.257561 8.791845 
1 1 1   -2   -7   20 o  152.656   7.5094 19124.74  1857.70 18659.16  2562.23 19640.72  2697.34  149.486   10.647  153.264   10.932 -3.777390 15.25964 
1 1 1   -2   -7   21 o  155.394   5.3211 19685.40  1339.95 19916.71  1899.65 19456.36  1890.34  155.831   7.5225  154.007   7.5743 1.824326 10.67512 
1 1 1   -2   -7   22 o  195.305   7.3952 31222.35  2340.56 30784.67  4157.96 31425.36  2831.84  191.264   13.502  195.484   8.9392 -4.220673 16.19282 
1 1 1   -2   -7   23 o   53.554   7.0526  2392.20  597.179  2537.59  1235.44  2347.87  682.166   53.650   14.045   52.778   8.2456 0.8720512 16.28682 
1 1 1   -2   -7   24 o   67.614   5.7745  3764.99  626.642  3599.03  1327.16  3812.60  710.874   64.054   13.224   67.890   6.5424 -3.836060 14.75371 
1 1 1   -2   -7   25 o   29.844   9.8920  719.351  557.716  699.132  637.535  785.273  1151.16   30.203   10.565   35.693   13.873 -5.489754 17.43783 
1 1 1   -2   -7   26 o  135.865   12.165 15792.61  2650.06   0.0000   0.0000 15792.61  2650.06  ?   ?   135.865   12.165 0.000000 12.16509 
1 1 1   -2   -6    1 o  182.563   5.7671 27116.53  1706.19 27519.24  2413.61 26714.28  2412.22  183.546   8.1146  180.820   8.2322 2.725677 11.55919 
1 1 1   -2   -6    2 o   33.705   4.5078  939.117  240.049  675.543  416.173  1070.53  293.859   28.535   8.4214   35.920   5.1995 -7.385815 9.897205 
1 1 1   -2   -6    3 o  214.356   6.5393 37422.80  2271.56 37908.95  3213.43 36937.22  3211.53  215.199   9.2145  212.396   9.3306 2.803375 13.11361 
1 1 1   -2   -6    4 o  189.012   6.8700 29107.06  2104.28 30103.18  3642.50 28608.08  2578.00  190.840   11.836  187.111   8.5021 3.728699 14.57355 
1 1 1   -2   -6    5 o  139.653   4.8781 15844.03  1103.96 15444.77  1559.81 16244.75  1562.66  137.512   7.0231  141.230   6.8278 -3.718109 9.795005 
1 1 1   -2   -6    6 o   46.230   4.3152  1749.92  319.544  1354.06  557.459  1943.64  389.971   39.956   8.8433   48.661   5.0173 -8.705185 10.16741 
1 1 1   -2   -6    7 o  416.636   11.707 142163.00  7903.98 143154.50 11178.78 141171.91 11177.05  415.862   16.588  412.911   16.704 2.950989 23.54088 
1 1 1   -2   -6    8 o  512.152   20.385 218034.91 16918.59   0.0000   0.0000 218034.91 16918.59  ?   ?   512.152   20.385 0.000000 20.38491 
1 1 1   -2   -6    9 o   33.242   8.6664  932.045  471.645   0.0000   0.0000  932.045  471.645  ?   ?    33.242   8.6664 0.000000 8.666361 
1 1 1   -2   -6   10 o  174.046   11.358 24803.27  3185.93 24803.27  3185.93   0.0000   0.0000  174.046   11.358  ?   ?  0.000000 11.35808 
1 1 1   -2   -6   11 o  314.009   12.850 80567.62  6538.95 80567.62  6538.95   0.0000   0.0000  314.009   12.850  ?   ?  0.000000 12.85020 
1 1 1   -2   -6   12 o  193.475   6.1172 30392.28  1917.93 29421.05  2710.86 31365.66  2713.86  190.150   8.7974  196.359   8.5287 -6.208450 12.25283 
1 1 1   -2   -6   14 o  220.233   13.673 39975.01  4855.74   0.0000   0.0000 39975.01  4855.74  ?   ?   220.233   13.673 0.000000 13.67310 
1 1 1   -2   -6   15 o  177.560   5.4976 25617.08  1581.89 25928.80  2239.01 25306.42  2235.24  178.391   7.7451  176.227   7.8270 2.164368 11.01129 
1 1 1   -2   -6   16 o  151.065   5.2540 18550.73  1286.22 19497.59  1826.13 17618.54  1811.92  154.642   7.2870  146.761   7.6450 7.880997 10.56156 
1 1 1   -2   -6   17 o  174.762   8.1881 24992.18  2318.91 24160.75  3319.51 25784.65  3240.78  170.444   12.097  176.355   11.401 -5.910553 16.62253 
1 1 1   -2   -6   18 o   60.852   4.7477  3030.34  464.479  3610.05  941.870  2844.06  533.917   65.679   9.0932   58.812   5.6725 6.867310 10.71742 
1 1 1   -2   -6   19 o  105.723   4.2509  9087.38  728.300  9043.84  1030.68  9130.81  1029.27  105.112   6.0768  105.624   6.0383 -0.5126877 8.566698 
1 1 1   -2   -6   20 o  124.922   10.258 13017.73  2058.23   0.0000   0.0000 13017.73  2058.23  ?   ?   124.922   10.258 0.000000 10.25775 
1 1 1   -2   -6   21 o   60.458   4.9744  2998.61  483.033  2807.82  625.915  3279.55  759.535   58.176   6.7655   62.752   7.6258 -4.575386 10.19438 
1 1 1   -2   -6   22 o  159.506   6.5044 20781.13  1681.29 21164.31  3034.94 20611.47  2019.48  159.095   11.857  158.562   7.8593 0.5324554 14.22508 
1 1 1   -2   -6   23 o  152.421   7.5844 19080.94  1873.36 21233.84  2834.59 17411.37  2496.21  159.243   11.053  144.257   10.755 14.98576 15.42202 
1 1 1   -2   -6   24 o  185.617   7.0133 28307.22  2109.58 28117.73  2615.16 28660.25  3569.55  184.286   8.7569  183.974   12.039 0.3120117 14.88722 
1 1 1   -2   -6   25 o   80.114   6.8736  5326.90  883.729  4846.54  1083.63  6280.80  1527.03   75.741   9.0051   85.435   11.307 -9.693481 14.45506 
1 1 1   -2   -6   26 o   55.927   11.353  2733.92  993.826  2856.61  1428.73  2618.90  1383.33   56.137   15.291   53.859   15.191 2.277546 21.55424 
1 1 1   -2   -5    1 o  104.210   5.8914  8856.35  990.838  8620.93  1405.34  9089.06  1397.21  102.444   8.5431  105.253   8.2579 -2.808418 11.88184 
1 1 1   -2   -5    2 o  185.040   8.0940 27917.80  2427.09 31088.15  3441.12 24779.28  3423.80  194.460   10.964  173.212   12.277 21.24799 16.46050 
1 1 1   -2   -5    3 o  148.838   7.1449 18042.42  1723.32 16451.45  2439.78 19626.55  2434.52  141.274   10.737  154.590   9.7682 -13.31572 14.51573 
1 1 1   -2   -5    4 o  353.263   14.281 103422.90  8175.71 108070.10 11569.27 98786.91 11555.15  356.751   20.094  340.278   21.058 16.47379 29.10682 
1 1 1   -2   -5    5 o  133.725   6.6611 14565.15  1443.49 14919.17  2049.34 14216.56  2033.57  134.667   9.4505  131.406   9.6164 3.260605 13.48288 
1 1 1   -2   -5    6 o  153.461   5.0408 19138.32  1253.57 19210.52  1772.80 19066.13  1772.83  153.524   7.1257  152.942   7.1529 0.5814667 10.09655 
1 1 1   -2   -5    7 o  158.438   4.5617 20383.21  1171.23 16732.15  1644.56 24141.10  1668.45  143.332   7.0803  172.293   5.9757 -28.96085 9.264959 
1 1 1   -2   -5    8 o  339.276   9.7413 93986.48  5355.85 97288.33  7569.29 90675.84  7579.36  343.947   13.580  331.864   14.093 12.08270 19.57160 
1 1 1   -2   -5    9 o  504.671   20.295 211616.30 16598.20   0.0000   0.0000 211616.30 16598.20  ?   ?   504.671   20.295 0.000000 20.29537 
1 1 1   -2   -5   10 o  177.480   11.424 25797.55  3268.12   0.0000   0.0000 25797.55  3268.12  ?   ?   177.480   11.424 0.000000 11.42370 
1 1 1   -2   -5   11 o  155.347   10.534 19750.94  2636.32 19750.94  2636.32   0.0000   0.0000  155.347   10.534  ?   ?  0.000000 10.53448 
1 1 1   -2   -5   12 f  242.999   10.138 48104.61  3992.01 48104.61  3992.01   0.0000   0.0000  242.999   10.138  ?   ?  0.000000 10.13752 
1 1 1   -2   -5   13 o  371.323   21.528 115067.70 12898.84 115067.70 12898.84   0.0000   0.0000  371.323   21.528  ?   ?  0.000000 21.52837 
1 1 1   -2   -5   14 o  427.883   17.376 151336.30 12048.11 162594.70 17026.67 140046.20 17050.54  439.001   24.025  405.918   26.058 33.08286 35.44318 
1 1 1   -2   -5   15 o  254.221   7.6655 52626.26  3157.99 52739.32  4466.59 52513.25  4465.55  253.864   10.857  253.314   10.878 0.5495453 15.36931 
1 1 1   -2   -5   16 o  287.688   8.4993 67591.70  3962.44 69218.17  5606.54 65968.48  5600.94  290.026   11.929  283.032   12.212 6.994141 17.07105 
1 1 1   -2   -5   17 o  107.010   6.4038  9364.38  1105.40  8846.84  1626.93  9808.15  1506.53  103.347   9.8329  109.133   8.5879 -5.786369 13.05521 
1 1 1   -2   -5   18 o  232.739   7.1273 44272.40  2688.12 47054.04  3812.12 41521.33  3791.11  239.005   9.8425  224.289   10.430 14.71602 14.34112 
1 1 1   -2   -5   19 o   58.160   4.7718  2770.74  445.776  2899.09  727.254  2693.50  564.191   58.985   7.7996   57.122   6.1941 1.862499 9.959991 
1 1 1   -2   -5   20 o   48.784   11.521  2060.00  896.255   0.0000   0.0000  2060.00  896.255  ?   ?    48.784   11.521 0.000000 11.52105 
1 1 1   -2   -5   21 o   16.919   6.0792  197.067  212.292  235.438  353.561  175.434  265.474   20.279   7.7384   17.580   6.7062 2.699381 10.23995 
1 1 1   -2   -5   22 o  248.761   8.7924 50912.07  3544.41 53252.39  6104.60 49721.89  4353.35  250.339   15.119  244.804   10.974 5.534561 18.68143 
1 1 1   -2   -5   23 o  201.971   13.124 34463.67  4272.10   0.0000   0.0000 34463.67  4272.10  ?   ?   201.971   13.124 0.000000 13.12376 
1 1 1   -2   -5   24 o   69.492   4.6550  3955.28  521.188  3947.90  737.863  3962.64  736.281   69.038   6.6787   69.174   6.6501 -0.1363754 9.424917 
1 1 1   -2   -5   25 o   74.121   7.0064  4566.46  831.598  4234.30  1015.31  5243.46  1449.50   70.748   9.0642   77.781   11.876 -7.033005 14.94001 
1 1 1   -2   -5   26 o   46.313   7.0930  1809.43  515.388  1280.48  1261.47  1915.41  564.666   40.740   14.794   47.553   7.5822 -6.813095 16.62352 
1 1 1   -2   -4    1 o  599.484   16.439 296772.91 15970.51 302637.41 22586.71 290909.31 22584.71  599.776   23.239  587.587   23.718 12.18829 33.20530 
1 1 1   -2   -4    2 f  281.868   8.0417 64673.99  3673.25 63182.39  5194.71 66165.66  5194.83  277.920   11.534  284.466   11.269 -6.546783 16.12533 
1 1 1   -2   -4    3 f  298.747   8.3166 72695.31  4026.32 72909.83  5693.75 72480.75  5694.40  298.407   11.774  297.518   11.811 0.8889771 16.67715 
1 1 1   -2   -4    4 o  181.721   7.5890 26886.42  2234.84 33219.49  3174.77 20665.68  3146.49  201.683   9.7138  158.225   12.370 43.45818 15.72801 
1 1 1   -2   -4    5 o  139.533   6.7760 15846.48  1532.17 16625.29  2174.85 15079.08  2158.86  142.308   9.4851  135.417   9.9065 6.891266 13.71516 
1 1 1   -2   -4    6 o  231.429   9.8564 43879.86  3696.53 44335.13  5223.12 43422.99  5232.27  230.935   14.023  228.465   14.203 2.470734 19.95904 
1 1 1   -2   -4    7 o  111.264   6.0650 10103.50  1089.42 12101.66  1539.73  8100.42  1541.63  121.523   7.8607   98.977   9.7375 22.54646 12.51435 
1 1 1   -2   -4    8 o  204.327   6.3131 33963.75  2090.38 34462.18  2956.47 33465.46  2956.02  205.420   8.8813  202.404   9.0122 3.016037 12.65296 
1 1 1   -2   -4    9 o  324.462   9.0109 85820.50  4737.94 84000.30  6700.04 87641.16  6700.87  319.981   12.921  326.927   12.648 -6.945526 18.08113 
1 1 1   -2   -4   10 f  217.247   13.394 38771.18  4692.44 38771.18  4692.44   0.0000   0.0000  217.247   13.394  ?   ?  0.000000 13.39407 
1 1 1   -2   -4   11 o  335.896   19.500 93457.10 10568.94   0.0000   0.0000 93457.10 10568.94  ?   ?   335.896   19.500 0.000000 19.50040 
1 1 1   -2   -4   12 o   49.697   4.0068  2015.85  319.949  2042.36  542.182  2001.69  396.310   49.669   6.9244   49.417   5.0184 0.2513924 8.551714 
1 1 1   -2   -4   13 o  117.577   8.9410 11315.92  1690.82 11315.92  1690.82   0.0000   0.0000  117.577   8.9410  ?   ?  0.000000 8.940970 
1 1 1   -2   -4   14 o  273.491   16.264 61841.33  7175.86 61841.33  7175.86   0.0000   0.0000  273.491   16.264  ?   ?  0.000000 16.26437 
1 1 1   -2   -4   15 o  308.371   8.5594 77498.11  4277.34 81422.61  6053.04 73583.88  6045.12  315.249   11.849  299.517   12.455 15.73190 17.19021 
1 1 1   -2   -4   16 o   62.380   3.4900  3166.85  351.389  3575.64  508.752  2793.95  485.912   66.180   4.7759   58.411   5.1874 7.769211 7.051122 
1 1 1   -2   -4   18 o  261.625   11.138 56624.54  4722.02 57646.22  6654.64 55588.41  6701.50  260.848   15.817  255.827   16.249 5.020615 22.67650 
1 1 1   -2   -4   19 o   81.668   5.8830  5467.26  773.367  6300.37  1063.95  4533.96  1126.11   87.385   7.5886   73.554   9.6829 13.83098 12.30222 
1 1 1   -2   -4   20 o   86.785   5.9680  6177.69  834.217  6764.54  1145.10  5513.99  1217.77   90.437   7.8926   81.207   9.4291 9.229042 12.29641 
1 1 1   -2   -4   21 o   89.912   4.2845  6580.53  624.269  6581.33  896.897  6579.78  869.443   89.480   6.2240   89.509   6.0291 -0.2886963E-01 8.665384 
1 1 1   -2   -4   22 o  178.393   11.843 26642.91  3404.26 26642.91  3404.26   0.0000   0.0000  178.393   11.843  ?   ?  0.000000 11.84309 
1 1 1   -2   -4   24 o  136.299   7.3985 15347.15  1628.03 15003.79  2188.81 15772.33  2435.67  133.624   10.185  136.570   11.102 -2.946045 15.06568 
1 1 1   -2   -4   25 o  137.031   7.6616 15574.11  1694.55 16866.81  2302.24 14045.77  2503.28  141.436   10.111  127.849   12.232 13.58665 15.86992 
1 1 1   -2   -4   26 o   73.923   7.1667  4558.38  847.744  4740.64  1045.21  4207.95  1449.29   74.878   8.7804   68.608   13.516 6.270554 16.11784 
1 1 1   -2   -3    1 o  538.859   31.489 249944.80 27377.45   0.0000   0.0000 249944.80 27377.45  ?   ?   538.859   31.489 0.000000 31.48874 
1 1 1   -2   -3    2 o  707.609   43.077 452660.31 49161.70   0.0000   0.0000 452660.31 49161.70  ?   ?   707.609   43.077 0.000000 43.07743 
1 1 1   -2   -3    3 o  463.044   12.428 175442.80  9325.73 169689.80 13188.02 181196.70 13189.11  452.984   17.966  468.396   17.376 -15.41241 24.99363 
1 1 1   -2   -3    4 o   64.741   3.4158  3408.37  357.099  3529.79  505.648  3287.55  504.382   65.778   4.7762   63.452   4.9442 2.325573 6.874407 
1 1 1   -2   -3    5 f  123.882   3.8701 12449.91  776.938  9533.18  1089.75 15465.11  1107.99  108.121   6.2462  138.018   4.9539 -29.89717 7.972169 
1 1 1   -2   -3    6 o  198.067   8.5889 32019.60  2756.82 30421.18  3892.50 33628.29  3904.99  191.870   12.589  201.949   11.986 -10.07849 17.38210 
1 1 1   -2   -3    7 o  127.467   6.4456 13262.78  1327.10 12751.10  1870.39 13781.53  1883.28  124.470   9.3409  129.492   9.0312 -5.021553 12.99290 
1 1 1   -2   -3    8 o  158.804   5.2195 20497.23  1343.22 20703.37  1899.29 20290.96  1899.92  159.357   7.3547  157.752   7.4320 1.605423 10.45588 
1 1 1   -2   -3    9 o  380.343   10.685 118384.30  6585.62 119401.10  9313.94 117367.70  9313.01  380.093   15.121  376.778   15.253 3.314911 21.47784 
1 1 1   -2   -3   10 o  434.633   25.241 159661.70 17701.43 159661.70 17701.43   0.0000   0.0000  434.633   25.241  ?   ?  0.000000 25.24083 
1 1 1   -2   -3   11 o   99.638   5.8521  8085.93  940.773  7651.28  1340.92  8507.26  1320.23   96.606   8.6571  101.982   8.0541 -5.375755 11.82432 
1 1 1   -2   -3   12 o  450.557   25.988 170702.59 18894.44   0.0000   0.0000 170702.59 18894.44  ?   ?   450.557   25.988 0.000000 25.98815 
1 1 1   -2   -3   13 o  184.432   11.881 27891.16  3532.09   0.0000   0.0000 27891.16  3532.09  ?   ?   184.432   11.881 0.000000 11.88106 
1 1 1   -2   -3   14 o   62.138   7.6356  3186.86  752.701  3186.86  752.701   0.0000   0.0000   62.138   7.6356  ?   ?  0.000000 7.635629 
1 1 1   -2   -3   15 o  375.449   14.847 116159.00  9033.46 116159.00  9033.46   0.0000   0.0000  375.449   14.847  ?   ?  0.000000 14.84730 
1 1 1   -2   -3   16 o  126.036   4.5957 12899.08  938.640 16834.83  1679.89 11112.58  1131.80  143.575   7.2435  116.741   6.0029 26.83389 9.407617 
1 1 1   -2   -3   17 o  223.576   9.8122 41021.03  3555.07 39056.35  5052.92 42946.86  5002.71  216.094   14.513  227.042   13.661 -10.94749 19.93117 
1 1 1   -2   -3   18 o  116.488   4.5101 11032.78  851.376 11360.83  1211.81 10713.02  1196.39  117.838   6.3696  114.400   6.4801 3.438286 9.086390 
1 1 1   -2   -3   19 o   74.336   5.6605  4530.70  676.758  4722.75  927.879  4312.40  989.223   75.539   7.6871   71.939   8.6593 3.599167 11.57905 
1 1 1   -2   -3   20 o   92.454   4.1840  6952.32  626.862  7207.65  908.423  6720.21  866.123   93.760   6.0104   90.535   5.9363 3.225471 8.447811 
1 1 1   -2   -3   21 o  121.780   6.7173 12191.64  1320.51   0.0000   0.0000 12191.64  1320.51  ?   ?   121.780   6.7173 0.000000 6.717273 
1 1 1   -2   -3   22 o  111.693   9.0943 10352.33  1631.79   0.0000   0.0000 10352.33  1631.79  ?   ?   111.693   9.0943 0.000000 9.094302 
1 1 1   -2   -3   23 o   53.838   6.7967  2409.73  579.772  1673.93  1383.54  2566.46  638.541   45.605   15.583   55.489   7.2765 -9.884155 17.19841 
1 1 1   -2   -3   24 o  170.939   8.3524 24195.89  2313.70 24584.00  3188.82 23764.42  3362.21  170.255   11.627  166.784   12.531 3.470795 17.09478 
1 1 1   -2   -3   25 o  167.887   8.4698 23484.09  2296.91 24759.86  3161.96 22058.77  3342.15  170.441   11.515  159.745   13.024 10.69667 17.38467 
1 1 1   -2   -3   26 o   21.136   7.3807  332.154  311.065  385.476  472.593  291.394  413.191   24.192   9.0082   22.001   8.3727 2.190733 12.29839 
1 1 1   -2   -2    1 o  524.706   20.065 228441.50 17061.43 194127.50 24121.99 262792.59 24135.02  474.721   31.535  557.750   26.702 -83.02893 41.32185 
1 1 1   -2   -2    2 o  293.139   11.471 70172.65  5449.19 58086.68  7699.64 82300.61  7713.00  264.605   18.064  316.578   15.034 -51.97311 23.50212 
1 1 1   -2   -2    3 o  275.628   16.312 62739.08  7253.74   0.0000   0.0000 62739.08  7253.74  ?   ?   275.628   16.312 0.000000 16.31248 
1 1 1   -2   -2    4 o  341.727   9.5355 95162.30  5280.56 91121.96  7467.00 99204.46  7468.68  333.350   13.823  347.990   13.244 -14.63962 19.14339 
1 1 1   -2   -2    5 o  341.478   9.3906 95077.74  5196.53 95791.37  7349.13 94364.16  7348.88  341.691   13.272  339.104   13.373 2.587128 18.84128 
1 1 1   -2   -2    6 o  413.577   16.126 141758.59 10807.77 125770.60 15276.81 157778.80 15292.19  383.147   24.736  431.764   21.928 -48.61731 33.05631 
1 1 1   -2   -2    7 f   45.267   4.4743  1680.25  323.927  1196.17  447.129  2214.95  469.923   37.634   7.5934   51.882   5.6821 -14.24839 9.484041 
1 1 1   -2   -2    8 o   80.660   3.7448  5280.34  489.489  5222.99  692.442  5337.63  692.042   79.972   5.3743   80.856   5.3111 -0.8841476 7.555831 
1 1 1   -2   -2    9 o  217.235   6.6312 38400.08  2334.41 39210.66  3302.29 37590.41  3300.42  219.066   9.3022  214.455   9.4968 4.611557 13.29360 
1 1 1   -2   -2   11 o  215.274   9.1155 37716.07  3180.01 40305.77  4509.91 35155.32  4484.64  221.749   12.602  206.879   13.450 14.87064 18.43140 
1 1 1   -2   -2   12 o  108.995   4.2645  9634.94  753.229  9674.79  1066.29  9595.24  1064.17  109.000   6.0605  108.549   6.0740 0.4512634 8.580430 
1 1 1   -2   -2   14 o  273.095   11.419 60931.75  5053.50   0.0000   0.0000 60931.75  5053.50  ?   ?   273.095   11.419 0.000000 11.41885 
1 1 1   -2   -2   15 o  500.574   16.135 207120.20 13088.76 208572.50 16030.11 204215.30 22671.22  499.844   19.790  485.857   28.925 13.98709 35.04744 
1 1 1   -2   -2   16 o  108.347   9.0584  9658.06  1575.87  9658.06  1575.87   0.0000   0.0000  108.347   9.0584  ?   ?  0.000000 9.058356 
1 1 1   -2   -2   17 o  209.235   9.2782 35885.28  3145.97 34646.75  4473.01 37097.64  4425.52  203.826   13.620  211.207   12.993 -7.381561 18.82384 
1 1 1   -2   -2   18 o  140.743   4.9980 16119.45  1139.93 15675.51  1613.20 16562.18  1611.01  138.285   7.2238  142.372   6.9826 -4.087128 10.04691 
1 1 1   -2   -2   19 o  103.355   6.2329  8752.84  1039.05  9633.61  1442.80  7803.89  1497.61  107.998   8.3077   96.791   9.6776 11.20651 12.75432 
1 1 1   -2   -2   20 o  145.964   5.1268 17364.29  1212.67 17663.61  1722.92 17070.44  1707.15  146.791   7.2429  144.105   7.3346 2.686157 10.30800 
1 1 1   -2   -2   21 o  143.455   5.0782 16788.46  1180.55 17860.78  1696.13 15780.82  1644.17  147.491   7.0964  138.383   7.3582 9.108322 10.22263 
1 1 1   -2   -2   22 o   83.784   6.4265  5772.15  865.898  5824.87  1397.60  5739.32  1103.13   83.143   10.615   83.141   8.2984 0.1457214E-02 13.47390 
1 1 1   -2   -2   23 o   21.286   7.1969  346.112  295.066  246.277  406.669  457.099  428.781   21.381   8.2635   24.859   8.6663 -3.477686 11.97459 
1 1 1   -2   -2   24 o   93.519   6.8562  7231.01  1031.81  7797.44  1344.30  6418.83  1609.71   96.564   8.6835   86.388   11.808 10.17627 14.65673 
1 1 1   -2   -2   25 o   44.338   5.7244  1638.41  401.695  1630.09  596.775  1645.29  543.167   43.493   8.7699   43.910   7.9248 -0.4176178 11.82007 
1 1 1   -2   -2   26 o   46.180   7.9147  1819.00  570.990  1348.50  1568.09  1890.92  613.079   42.921   16.316   46.982   8.3588 -4.061073 18.33286 
1 1 1   -2   -1    1 o  183.220   5.4695 27248.75  1623.97 28516.45  2297.41 25982.74  2295.86  187.280   7.5699  178.737   7.9264 8.542923 10.96042 
1 1 1   -2   -1    2 o  405.806   10.846 134371.50  7132.85 115905.70 10083.75 152863.80 10091.02  375.143   16.587  431.673   14.425 -56.52979 21.98221 
1 1 1   -2   -1    3 o  398.000   15.128 130104.70  9756.87 151817.70 13804.19 108428.70 13792.41  427.822   19.911  359.056   23.840 68.76651 31.06075 
1 1 1   -2   -1    4 o  338.222   19.658 95144.98 10728.28   0.0000   0.0000 95144.98 10728.28  ?   ?   338.222   19.658 0.000000 19.65845 
1 1 1   -2   -1    5 o  285.374   7.8734 66265.93  3641.12 68694.20  5150.11 63839.16  5148.53  289.982   10.959  279.461   11.369 10.52170 15.79097 
1 1 1   -2   -1    6 o  109.873   5.9808  9839.73  1060.89 10056.79  1497.39  9620.97  1503.28  110.768   8.4046  108.291   8.6381 2.476517 12.05210 
1 1 1   -2   -1    7 o  254.768   10.739 53274.00  4433.75 57037.00  6267.57 49504.53  6272.96  261.706   14.840  243.217   16.005 18.48857 21.82592 
1 1 1   -2   -1    8 o  301.624   8.6618 74382.07  4233.79 69683.79  5986.37 79083.87  5988.61  290.441   12.719  309.768   11.930 -19.32666 17.43819 
1 1 1   -2   -1    9 o  112.532   3.9777 10276.97  725.381 10569.50  1026.27  9984.93  1025.42  114.037   5.5534  110.680   5.7367 3.356812 7.984409 
1 1 1   -2   -1   10 o  146.356   6.9037 17413.53  1637.39 19001.86  2326.52 15854.61  2304.87  152.376   9.4687  138.997   10.306 13.37895 13.99531 
1 1 1   -2   -1   11 o  219.845   6.4704 39250.20  2305.16 39077.73  3260.47 39422.56  3259.51  219.111   9.1825  220.080   9.1394 -0.9692688 12.95553 
1 1 1   -2   -1   12 o  196.880   8.6950 31532.16  2774.11 32773.63  3915.15 30280.43  3931.28  199.983   12.138  192.092   12.701 7.890961 17.56833 
1 1 1   -2   -1   13 o  456.942   18.212 172395.41 13485.62 172864.41 19061.72 171925.41 19081.40  452.472   26.107  451.165   26.212 1.306732 36.99520 
1 1 1   -2   -1   14 o  104.734   5.0150  8902.50  851.173  8975.76  1510.44  8868.41  1030.35  104.594   8.9989  104.313   6.1221 0.2808380 10.88394 
1 1 1   -2   -1   15 o  199.199   8.7833 32349.70  2835.33   0.0000   0.0000 32349.70  2835.33  ?   ?   199.199   8.7833 0.000000 8.783350 
1 1 1   -2   -1   17 o   63.249   5.3102  3276.95  539.239  3276.95  539.239   0.0000   0.0000   63.249   5.3102  ?   ?  0.000000 5.310177 
1 1 1   -2   -1   18 o   59.571   7.4564  2948.00  704.053  2948.00  704.053   0.0000   0.0000   59.571   7.4564  ?   ?  0.000000 7.456414 
1 1 1   -2   -1   19 o   28.309   6.8590  681.605  311.355  768.723  395.161  538.970  505.630   30.077   7.9770   26.992   9.4109 3.085155 12.33681 
1 1 1   -2   -1   20 o  188.216   7.1222 29043.57  2172.33 30411.05  2663.43 26326.28  3754.48  192.099   8.5558  176.247   13.242 15.85207 15.76564 
1 1 1   -2   -1   21 o   85.874   4.8718  6032.52  675.164  6051.16  842.763  5999.12  1128.12   85.776   6.1027   84.872   8.3088 0.9037628 10.30920 
1 1 1   -2   -1   22 o   52.930   6.2899  2321.27  528.946  4968.65  1116.22  1554.64  600.670   77.096   9.1105   42.651   8.9747 34.44443 12.78853 
1 1 1   -2   -1   23 o   65.423   4.9167  3508.74  517.451  3618.78  776.992  3421.04  693.650   65.976   7.3945   64.262   6.7624 1.714172 10.02041 
1 1 1   -2   -1   24 o  137.809   10.307 16008.76  2285.17 16008.76  2285.17   0.0000   0.0000  137.809   10.307  ?   ?  0.000000 10.30719 
1 1 1   -2   -1   25 o  140.355   5.2682 16146.23  1198.25 16785.55  1734.20 15562.17  1657.56  142.064   7.5600  136.800   7.5057 5.263519 10.65314 
1 1 1   -2   -1   26 o   97.257   5.6480  7789.77  886.330  7965.21  1153.23  7536.58  1385.38   97.818   7.3284   94.429   9.1689 3.389709 11.73773 
1 1 1   -2    0    1 f   73.153   4.5678  4358.32  538.785  2904.97  758.215  5840.72  765.754   59.215   8.1149   84.637   5.6149 -25.42222 9.868051 
1 1 1   -2    0    2 o  282.800   7.5131 65020.78  3443.12 63715.26  4869.12 66326.48  4869.49  279.453   10.752  285.161   10.538 -5.707642 15.05466 
1 1 1   -2    0    3 o  110.805   8.4724 10048.68  1509.80   0.0000   0.0000 10048.68  1509.80  ?   ?   110.805   8.4724 0.000000 8.472438 
1 1 1   -2    0    4 o  249.497   14.937 51292.79  6011.47 51292.79  6011.47   0.0000   0.0000  249.497   14.937  ?   ?  0.000000 14.93693 
1 1 1   -2    0    5 o  419.480   11.524 143883.80  7833.62 142652.41 11078.50 145115.09 11078.32  415.728   16.444  419.368   16.301 -3.639679 23.15487 
1 1 1   -2    0    6 o  331.978   13.416 90675.34  7217.66 87891.31 10203.06 93464.02 10211.56  323.565   19.550  334.051   18.941 -10.48605 27.22132 
1 1 1   -2    0    7 o  183.492   5.5550 27377.51  1651.78 28049.23  2336.73 26706.65  2335.23  185.416   7.7769  180.893   7.9662 4.522568 11.13283 
1 1 1   -2    0    8 o  119.909   4.2879 11675.87  833.208 11989.25  1179.11 11363.32  1177.56  121.379   5.9945  117.993   6.1800 3.386192 8.609675 
1 1 1   -2    0    9 f   66.952   3.5702  3646.95  385.959  3452.97  544.706  3842.53  546.958   64.987   5.2162   68.605   4.9530 -3.618652 7.193164 
1 1 1   -2    0   10 o  359.255   13.906 105943.30  8095.53 120493.80 11462.79 91463.63 11434.88  381.216   18.555  330.230   21.485 50.98660 28.38808 
1 1 1   -2    0   11 o  111.087   3.9881 10007.41  717.931 10236.31  1016.65  9779.72  1013.97  112.304   5.5863  109.617   5.7280 2.686913 8.001006 
1 1 1   -2    0   12 o  177.175   7.4918 25512.00  2151.01 20368.34  3024.43 30776.86  3059.86  157.504   11.938  194.400   9.7129 -36.89677 15.39027 
1 1 1   -2    0   13 o   61.451   3.6090  3072.66  357.816  3239.57  510.587  2911.58  501.591   62.982   5.0449   59.668   5.2405 3.314640 7.274242 
1 1 1   -2    0   14 o  339.789   9.7549 94155.37  5371.38 98039.84  7599.27 90277.01  7593.29  345.691   13.565  331.548   14.133 14.14313 19.58960 
1 1 1   -2    0   15 f  438.818   14.471 158806.50 10290.79 152541.30 12604.43 171332.00 17821.79  427.916   18.176  447.826   24.653 -19.91037 30.62891 
1 1 1   -2    0   17 o  233.742   8.1655 44712.70  3092.98 44414.09  5343.53 44863.15  3792.97  230.158   14.399  233.549   10.022 -3.391495 17.54340 
1 1 1   -2    0   18 o  189.539   12.294 30057.45  3755.67 30057.45  3755.67   0.0000   0.0000  189.539   12.294  ?   ?  0.000000 12.29369 
1 1 1   -2    0   19 o   93.828   8.9814  7317.71  1348.95  7317.71  1348.95   0.0000   0.0000   93.828   8.9814  ?   ?  0.000000 8.981424 
1 1 1   -2    0   20 o  133.459   4.8919 14517.31  1057.99 14863.99  1503.58 14177.33  1488.99  134.474   6.9232  131.296   7.0236 3.178085 9.862123 
1 1 1   -2    0   21 o  192.878   8.9164 30804.14  2786.94 30069.79  3991.74 31502.54  3892.79  187.786   13.201  192.694   12.534 -4.907043 18.20395 
1 1 1   -2    0   22 o   18.570   6.3727  257.423  231.414  279.529  365.767  242.668  298.825   21.188   7.9181   19.424   7.1770 1.764038 10.68666 
1 1 1   -2    0   23 o  148.607   10.652 18556.54  2548.15 18556.54  2548.15   0.0000   0.0000  148.607   10.652  ?   ?  0.000000 10.65170 
1 1 1   -2    0   24 o   63.397   4.7193  3298.79  481.370  3641.04  723.040  3026.32  645.122   66.177   6.8408   60.301   6.7158 5.876163 9.586434 
1 1 1   -2    0   25 f   82.591   4.8374  5605.49  644.609  5585.46  930.920  5623.93  893.462   81.791   7.0937   82.182   6.7690 -0.3907700 9.805130 
1 1 1   -2    0   26 o   85.818   7.5519  6150.91  1039.55  7361.18  1993.53  5698.91  1218.30   90.933   13.976   81.935   9.3426 8.998215 16.81080 
1 1 1   -2    1    1 o  521.342   16.850 223981.30 14235.63 231139.30 17434.93 209665.09 24657.09  527.555   20.394  493.863   30.966 33.69217 37.07803 
1 1 1   -2    1    2 o  200.399   6.0358 32611.31  1960.12 32197.22  2771.97 33025.45  2772.10  198.898   8.6001  201.452   8.4914 -2.553146 12.08576 
1 1 1   -2    1    3 o  172.908   7.3277 24303.21  2053.25 29469.59  2909.20 19175.47  2898.30  190.200   9.4386  152.752   11.800 37.44789 15.11050 
1 1 1   -2    1    4 o  483.186   28.114 199209.20 21918.31 199209.20 21918.31   0.0000   0.0000  483.186   28.114  ?   ?  0.000000 28.11372 
1 1 1   -2    1    5 o  200.598   6.0857 32693.78  1978.30 33523.85  2798.26 31864.34  2797.21  202.865   8.5119  197.753   8.7286 5.111984 12.19186 
1 1 1   -2    1    6 o  218.446   9.1300 38967.13  3232.00 34877.02  4565.38 43076.49  4576.12  205.203   13.809  228.607   12.399 -23.40370 18.55870 
1 1 1   -2    1    7 o  105.787   4.1511  9086.28  711.630  8963.69  1006.31  9208.92  1006.48  104.790   5.9505  106.229   5.8694 -1.438797 8.358129 
1 1 1   -2    1    8 o   76.769   3.6663  4782.95  456.112  4393.87  644.552  5173.21  645.529   73.308   5.4649   79.627   5.0285 -6.318794 7.426365 
1 1 1   -2    1    9 o  316.059   18.657 83704.69  9513.29   0.0000   0.0000 83704.69  9513.29  ?   ?   316.059   18.657 0.000000 18.65679 
1 1 1   -2    1   10 o  424.648   16.333 148576.80 11239.53 168307.91 15908.78 128913.40 15881.44  449.025   21.863  390.369   25.240 58.65616 33.39237 
1 1 1   -2    1   11 o  257.832   7.5718 54030.68  3163.67 54879.25  4475.34 53183.05  4472.87  259.460   10.644  255.395   10.807 4.065125 15.16873 
1 1 1   -2    1   12 o  184.852   8.2777 27793.29  2479.65 28632.37  3500.72 26948.40  3512.81  186.924   11.614  181.247   12.028 5.676483 16.72029 
1 1 1   -2    1   13 o  438.336   12.320 157142.30  8751.02 154288.59 12376.55 159995.41 12375.07  432.220   17.670  440.293   17.344 -8.073334 24.75980 
1 1 1   -2    1   14 o   90.314   3.9063  6616.36  571.714  7013.92  814.107  6229.52  803.059   92.782   5.4383   87.395   5.7015 5.386749 7.879246 
1 1 1   -2    1   15 o  313.398   12.397 80730.56  6295.96 90312.34  8932.29 71269.93  8875.65  329.129   16.803  291.179   18.912 37.94980 25.29857 
1 1 1   -2    1   16 o   36.416   4.1906  1091.02  242.790  1140.05  349.539  1045.30  337.493   36.952   6.0464   35.336   6.1151 1.615654 8.599651 
1 1 1   -2    1   17 o  308.494   18.825 81844.34  9365.82   0.0000   0.0000 81844.34  9365.82  ?   ?   308.494   18.825 0.000000 18.82464 
1 1 1   -2    1   18 o   99.133   8.7749  8147.02  1395.11   0.0000   0.0000  8147.02  1395.11  ?   ?    99.133   8.7749 0.000000 8.774931 
1 1 1   -2    1   19 o   62.915   5.9705  3260.98  601.432  3260.98  601.432   0.0000   0.0000   62.915   5.9705  ?   ?  0.000000 5.970483 
1 1 1   -2    1   20 o  115.328   9.7615 11122.45  1807.22 11122.45  1807.22   0.0000   0.0000  115.328   9.7615  ?   ?  0.000000 9.761514 
1 1 1   -2    1   21 o   79.765   6.2206  5240.35  797.721  4025.42  1184.84  6247.71  1078.89   68.575   11.036   86.772   7.7543 -18.19679 13.48822 
1 1 1   -2    1   22 o   22.553   8.5401  303.164  428.537  535.732  472.296 -780.2988  1019.40   26.560   9.1046   24.075   11.126 2.485935 14.37662 
1 1 1   -2    1   23 f   44.018   9.6559  1676.60  669.831  1676.60  669.831   0.0000   0.0000   44.018   9.6559  ?   ?  0.000000 9.655866 
1 1 1   -2    1   24 o  124.368   6.0237 12695.36  1214.03 14499.43  2416.84 12086.52  1404.03  130.249   11.571  120.815   7.2041 9.434235 13.63022 
1 1 1   -2    1   25 o   86.501   7.4065  6271.78  1028.20  6395.05  1820.50  6214.03  1245.94   84.076   13.844   85.365   9.1492 -1.288765 16.59377 
1 1 1   -2    1   26 o   50.988   7.9945  2210.75  638.848  2783.66  1826.73  2130.92  681.908   54.914   17.888   49.814   8.7675 5.100124 19.92127 
1 1 1   -2    2    1 o  217.537   9.2739 38542.07  3269.28 38568.79  4623.64 38515.35  4623.29  216.643   13.233  216.491   13.242 0.1526794 18.72081 
1 1 1   -2    2    2 o  660.095   20.974 362445.00 22436.40 377273.19 38862.57 355031.81 27478.31  655.352   36.741  648.677   26.140 6.675781 45.09131 
1 1 1   -2    2    3 o  404.777   15.806 134817.50 10368.00 147836.20 14666.00 121811.00 14659.15  420.595   21.590  380.367   23.904 40.22784 32.21059 
1 1 1   -2    2    4 o  359.102   9.9578 105212.20  5794.81 104015.10  8195.16 106409.40  8195.04  355.784   14.214  359.912   14.051 -4.128876 19.98647 
1 1 1   -2    2    5 o  384.696   15.383 122319.30  9589.97 116967.80 13559.12 127675.80 13565.42  371.354   22.639  388.792   21.616 -17.43719 31.30181 
1 1 1   -2    2    6 o  206.562   6.3137 34726.57  2113.44 33563.31  2988.62 35890.20  2989.09  202.589   9.1033  209.556   8.8020 -6.967560 12.66277 
1 1 1   -2    2    7 o   46.082   2.8536  1728.99  212.049  1848.78  299.846  1609.14  299.918   47.560   3.9255   44.314   4.2277 3.246109 5.769196 
1 1 1   -2    2    8 o  143.078   4.7002 16626.63  1089.79 16544.88  1541.45 16708.32  1540.95  142.555   6.6726  143.260   6.6375 -0.7059784 9.411687 
1 1 1   -2    2    9 o  291.117   11.857 69412.13  5593.47 72221.18  7917.81 66613.63  7902.94  294.987   16.631  282.985   17.317 12.00253 24.00957 
1 1 1   -2    2   10 o  190.510   5.9221 29467.80  1828.30 29674.97  2586.44 29260.89  2584.79  190.986   8.3569  189.644   8.4106 1.342133 11.85647 
1 1 1   -2    2   11 o  332.416   13.387 90411.98  7211.33 87735.75 10191.53 93095.39 10205.20  325.176   19.429  335.216   18.863 -10.04013 27.07964 
1 1 1   -2    2   12 o  222.536   6.7384 40233.50  2430.04 41813.38  3440.00 38659.87  3433.20  226.581   9.3687  217.826   9.7260 8.755295 13.50435 
1 1 1   -2    2   13 o  491.307   13.661 198005.20 10876.40 199195.70 15384.30 196815.59 15378.82  489.755   19.384  486.752   19.497 3.003815 27.49284 
1 1 1   -2    2   14 o  198.954   8.5701 32260.05  2763.09 35106.63  3934.76 29490.72  3881.01  206.684   11.797  189.149   12.736 17.53519 17.35963 
1 1 1   -2    2   15 o  262.655   11.106 56633.31  4727.10 55230.89  6707.25 58017.37  6663.22  257.052   16.184  263.733   15.661 -6.680939 22.52089 
1 1 1   -2    2   16 o  195.492   8.6685 31292.96  2746.17 33202.31  3908.47 29431.29  3859.35  200.031   12.114  188.051   12.739 11.98021 17.57996 
1 1 1   -2    2   17 o  103.193   8.5179  8799.07  1411.69  8799.07  1411.69   0.0000   0.0000  103.193   8.5179  ?   ?  0.000000 8.517907 
1 1 1   -2    2   18 o   51.945   7.6775  2259.89  626.798   0.0000   0.0000  2259.89  626.798  ?   ?    51.945   7.6775 0.000000 7.677467 
1 1 1   -2    2   19 o  107.579   6.2754  9496.95  1089.27   0.0000   0.0000  9496.95  1089.27  ?   ?   107.579   6.2754 0.000000 6.275404 
1 1 1   -2    2   20 f  178.407   12.354 27039.68  3549.60 27039.68  3549.60   0.0000   0.0000  178.407   12.354  ?   ?  0.000000 12.35358 
1 1 1   -2    2   21 o  108.316   9.8031  9814.38  1702.07  9814.38  1702.07   0.0000   0.0000  108.316   9.8031  ?   ?  0.000000 9.803077 
1 1 1   -2    2   22 o  147.379   7.6855 17906.91  1829.18 17502.61  2501.20 18371.76  2681.95  144.521   10.757  147.843   11.279 -3.321716 15.58629 
1 1 1   -2    2   23 o   88.088   4.6019  6352.57  654.630  6344.85  925.852  6360.29  925.721   87.569   6.5723   87.679   6.5628 -0.1097031 9.287914 
1 1 1   -2    2   24 o   66.697   5.2071  3665.37  558.346  3639.12  803.053  3689.94  776.841   65.824   7.6723   66.384   7.3443 -0.5597153 10.62090 
1 1 1   -2    2   25 o   21.406   9.1050   41.009  552.645   0.0000   0.0000   41.009  552.645  ?   ?    21.406   9.1050 0.000000 9.105017 
1 1 1   -2    2   26 o   19.227   7.9473   98.478  402.891 -44.3348  572.803  238.309  566.792   21.040   9.1129   23.728   9.5686 -2.688606 13.21373 
1 1 1   -2    3    1 o   48.699   4.6730  1941.85  364.254  1732.83  516.314  2148.96  513.961   45.619   7.2249   51.046   6.3504 -5.427486 9.619096 
1 1 1   -2    3    2 o  226.777   9.4828 41912.56  3484.90 45328.06  4930.66 38503.34  4926.12  234.892   13.004  216.152   14.141 18.74019 19.21149 
1 1 1   -2    3    3 o  243.268   7.1312 48124.91  2811.28 49501.29  3976.22 46749.21  3975.27  246.298   9.9621  239.305   10.251 6.994019 14.29420 
1 1 1   -2    3    4 o  295.517   12.125 71636.47  5806.67 75042.20  8211.25 68229.71  8212.50  300.276   16.944  285.880   17.816 14.39554 24.58629 
1 1 1   -2    3    5 o  295.965   12.187 72097.26  5845.02 75964.19  8265.39 68228.99  8266.83  301.154   17.006  284.801   18.005 16.35324 24.76614 
1 1 1   -2    3    6 o  112.370   4.1889 10253.80  762.794 10060.74  1078.76 10446.86  1078.74  111.016   6.0188  113.148   5.9037 -2.131874 8.430892 
1 1 1   -2    3    7 o  153.982   5.0290 19268.98  1254.89 19708.13  1775.59 18830.73  1773.78  155.504   7.0460  151.984   7.2019 3.520676 10.07539 
1 1 1   -2    3    8 o  201.471   8.5324 33102.18  2785.76 37183.56  3948.84 29058.57  3930.53  212.674   11.500  187.538   13.014 25.13608 17.36719 
1 1 1   -2    3    9 o  336.887   9.4101 92487.79  5137.29 90264.20  7265.48 94711.06  7264.98  331.807   13.512  339.977   13.186 -8.169861 18.88017 
1 1 1   -2    3   10 o  678.208   27.203 387999.41 29897.20 393773.00 42277.14 382223.59 42284.90  668.333   39.207  657.533   39.872 10.80011 55.91919 
1 1 1   -2    3   11 o  345.487   13.994 97800.30  7834.62 102129.10 11076.02 93465.57 11083.64  350.686   19.568  335.033   20.513 15.65344 28.34956 
1 1 1   -2    3   12 o  304.300   8.7399 75390.20  4309.87 74494.63  6097.34 76284.42  6092.80  301.739   12.470  305.379   12.312 -3.640503 17.52345 
1 1 1   -2    3   13 o  102.009   4.2899  8442.83  709.153  8201.35  1007.89  8679.58  997.974  100.273   6.2334  103.191   5.9937 -2.917686 8.647549 
1 1 1   -2    3   14 o  350.160   14.181 101186.50  8046.88 102760.50 11397.88 99622.44 11362.21  349.086   20.235  343.519   20.504 5.567535 28.80749 
1 1 1   -2    3   15 o  123.412   5.4290 12385.63  1085.75 10289.62  1907.83 13389.66  1320.44  111.415   10.698  128.231   6.3543 -16.81528 12.44303 
1 1 1   -2    3   16 o   91.512   8.4809  6920.71  1243.40   0.0000   0.0000  6920.71  1243.40  ?   ?    91.512   8.4809 0.000000 8.480852 
1 1 1   -2    3   17 o  100.316   4.9860  8195.09  810.551  8024.36  1002.56  8517.28  1377.27   98.924   6.2866  101.456   8.4539 -2.531921 10.53514 
1 1 1   -2    3   18 o  209.764   7.5718 36117.72  2573.87 36857.46  4443.54 35744.20  3157.51  208.812   13.200  207.967   9.3690 0.8454285 16.18658 
1 1 1   -2    3   19 o  149.855   7.6285 18522.43  1846.42 17633.46  2671.17 19335.85  2555.15  144.598   11.494  151.968   10.439 -7.369232 15.52694 
1 1 1   -2    3   20 o   31.134   10.189  784.450  592.359   0.0000   0.0000  784.450  592.359  ?   ?    31.134   10.189 0.000000 10.18859 
1 1 1   -2    3   21 o  232.626   10.390 45011.88  3916.78 48021.75  5500.06 41914.87  5579.11  237.119   14.381  220.377   15.725 16.74164 21.30997 
1 1 1   -2    3   22 o   20.737   8.4550  141.941  448.156  141.941  448.156   0.0000   0.0000   20.737   8.4550  ?   ?  0.000000 8.454971 
1 1 1   -2    3   23 o   58.560   6.0226  2844.58  563.385  2767.16  727.664  2960.43  890.172   57.227   8.0705   58.731   9.6910 -1.504005 12.61139 
1 1 1   -2    3   24 o   84.845   7.3243  6026.80  997.171  8389.85  1810.04  4997.10  1194.84   98.016   11.622   76.174   9.9143 21.84254 15.27621 
1 1 1   -2    3   25 o   81.800   5.2779  5513.67  695.902  5274.05  1000.29  5738.43  968.770   79.180   7.9013   82.843   7.2905 -3.662682 10.75088 
1 1 1   -2    4    1 o  209.074   8.8416 35618.24  2995.63 38900.62  4238.77 32343.02  4234.15  217.646   12.065  198.109   13.265 19.53709 17.93159 
1 1 1   -2    4    2 o  103.704   4.6380  8728.79  779.432  8921.06  954.563  8344.14  1350.14  104.645   5.6499  100.863   8.3348 3.781761 10.06931 
1 1 1   -2    4    3 o  170.350   5.3704 23575.21  1482.53 24144.53  2096.72 23006.00  2096.50  172.177   7.5147  168.047   7.6985 4.129944 10.75812 
1 1 1   -2    4    4 o  301.344   12.324 74838.65  6018.37 72907.61  8508.34 76772.34  8514.18  294.192   17.932  302.211   17.459 -8.018524 25.02800 
1 1 1   -2    4    5 o  266.411   7.4170 57910.82  3202.10 58569.64  4528.78 57252.20  4528.12  267.004   10.467  263.943   10.587 3.061798 14.88706 
1 1 1   -2    4    6 f  265.953   7.8026 57732.47  3362.80 57869.36  4755.71 57595.58  4755.72  265.292   11.062  264.655   11.089 0.6375732 15.66294 
1 1 1   -2    4    7 o  221.609   13.644 40637.84  4875.93 40637.84  4875.93   0.0000   0.0000  221.609   13.644  ?   ?  0.000000 13.64362 
1 1 1   -2    4    8 o  204.989   12.746 34561.01  4213.00   0.0000   0.0000 34561.01  4213.00  ?   ?   204.989   12.746 0.000000 12.74561 
1 1 1   -2    4    9 o  246.340   8.4088 49368.60  3356.79 49505.75  5821.88 49300.30  4108.48  245.239   14.717  245.920   10.309 -0.6806946 17.96900 
1 1 1   -2    4   10 o  111.205   6.0127 10069.99  1079.52  9410.53  1516.80 10746.91  1536.75  107.176   8.8113  114.643   8.3287 -7.466797 12.12459 
1 1 1   -2    4   11 o  339.905   9.7207 94159.42  5354.38 95463.77  7573.84 92856.18  7570.64  341.279   13.695  336.533   13.882 4.746277 19.50003 
1 1 1   -2    4   12 o  361.837   10.216 106854.40  5990.44 110636.90  8475.17 103078.10  8468.36  366.936   14.253  354.000   14.762 12.93564 20.51961 
1 1 1   -2    4   13 o  116.340   5.9914 11028.67  1125.74 13521.75  1640.40  8809.33  1547.72  128.609   7.9092  103.484   9.3295 25.12442 12.23090 
1 1 1   -2    4   14 o  100.336   4.2960  8173.91  698.526  8365.79  995.037  7987.46  980.846  101.221   6.0945   98.891   6.1510 2.330528 8.658977 
1 1 1   -2    4   15 o  137.804   6.9959 15535.12  1557.17 16513.62  2187.24 14529.45  2217.40  141.506   9.5949  132.481   10.412 9.024200 14.15902 
1 1 1   -2    4   16 o  161.277   7.6015 21303.52  1986.68 21091.13  2790.82 21521.71  2828.73  159.234   10.880  160.844   10.917 -1.609528 15.41331 
1 1 1   -2    4   17 f   30.438   5.0209  774.549  239.018  777.042  344.250  772.228  332.122   30.199   7.1458   30.118   6.9466 0.8113861E-01 9.965867 
1 1 1   -2    4   18 o  166.473   6.5349 22690.92  1762.95 21035.10  3093.21 23487.56  2145.53  157.848   12.187  168.987   7.8348 -11.13905 14.48801 
1 1 1   -2    4   19 o   97.360   8.5708  7904.61  1338.47   0.0000   0.0000  7904.61  1338.47  ?   ?    97.360   8.5708 0.000000 8.570834 
1 1 1   -2    4   20 o  126.717   5.6962 13131.34  1169.70 12219.68  2072.76 13557.32  1416.87  120.408   10.735  128.322   6.8382 -7.914284 12.72828 
1 1 1   -2    4   21 f  178.379   12.662 26950.83  3636.40   0.0000   0.0000 26950.83  3636.40  ?   ?   178.379   12.662 0.000000 12.66200 
1 1 1   -2    4   22 o  145.868   7.5709 17647.75  1783.48 17123.98  2440.52 18248.04  2612.73  142.076   10.678  146.431   11.093 -4.355301 15.39713 
1 1 1   -2    4   23 o   95.562   7.2470  7596.02  1113.93  7596.02  1113.93   0.0000   0.0000   95.562   7.2470  ?   ?  0.000000 7.247008 
1 1 1   -2    4   25 o   71.258   10.013  4378.40  1124.37  4378.40  1124.37   0.0000   0.0000   71.258   10.013  ?   ?  0.000000 10.01326 
1 1 1   -2    5    1 o  245.663   7.0284 49135.59  2798.02 48519.55  3956.95 49751.65  3957.06  243.514   10.027  246.616   9.9014 -3.102386 14.09191 
1 1 1   -2    5    2 o   99.045   3.9933  7962.61  640.945  7733.21  906.338  8192.11  906.527   97.345   5.7711  100.221   5.6041 -2.876106 8.044392 
1 1 1   -2    5    3 o  129.020   6.5042 13591.38  1355.53 15702.49  1916.67 11478.78  1917.34  138.328   8.5928  117.868   10.137 20.46045 13.28865 
1 1 1   -2    5    4 o  222.484   7.6335 40403.62  2752.19 39240.78  3369.93 42732.61  4769.19  218.819   9.5034  226.874   13.027 -8.054703 16.12469 
1 1 1   -2    5    5 o  230.819   7.8513 43475.68  2936.75 43470.75  3596.42 43485.55  5087.62  230.395   9.6325  228.781   13.787 1.614365 16.81874 
1 1 1   -2    5    6 o  234.151   9.8109 44818.54  3722.74 47890.09  5269.98 41759.19  5259.52  240.716   13.565  224.398   14.542 16.31801 19.88649 
1 1 1   -2    5    7 o  205.426   8.8444 34380.74  2944.28 36248.04  4170.00 32524.42  4157.72  210.046   12.305  198.769   12.979 11.27667 17.88450 
1 1 1   -2    5    8 o  569.033   18.237 267464.59 16816.84 274994.91 20597.30 252408.20 29124.92  574.407   22.128  539.912   33.453 34.49506 40.10870 
1 1 1   -2    5    9 o  328.153   13.246 88125.34  7044.06 86632.34  9954.72 89622.59  9968.90  323.113   19.096  328.784   18.788 -5.670471 26.78941 
1 1 1   -2    5   10 o  200.235   5.9464 32557.11  1929.52 32065.36  2729.32 33048.46  2728.20  198.495   8.4849  201.529   8.3538 -3.033463 11.90712 
1 1 1   -2    5   11 o  254.460   7.6236 52671.79  3143.67 50971.97  4445.32 54372.36  4446.31  249.793   10.982  258.056   10.632 -8.263138 15.28541 
1 1 1   -2    5   12 o  242.982   10.445 48253.36  4112.96 41770.24  5825.01 54699.19  5808.24  224.194   16.141  257.470   13.973 -33.27533 21.34901 
1 1 1   -2    5   13 o  291.784   12.146 70024.76  5742.96 68032.60  8136.75 72002.30  8106.86  284.729   17.722  293.272   17.132 -8.543091 24.64958 
1 1 1   -2    5   14 o  119.209   4.6314 11547.63  894.690 11907.65  1270.65 11193.62  1259.99  120.709   6.5199  116.999   6.6732 3.709984 9.329545 
1 1 1   -2    5   15 o  137.881   6.9773 15573.45  1553.93 15861.63  2175.31 15273.16  2220.56  138.443   9.7585  135.715   10.171 2.727570 14.09504 
1 1 1   -2    5   16 o   59.141   4.0474  2857.25  385.574  2842.91  556.267  2870.51  534.928   58.719   5.9269   59.051   5.6593 -0.3318977 8.194887 
1 1 1   -2    5   17 o   59.484   3.9454  2890.20  378.164  3076.82  547.069  2719.43  523.329   61.145   5.5826   57.434   5.6979 3.711342 7.976988 
1 1 1   -2    5   18 o  109.065   6.7325  9796.39  1184.10  7991.88  1732.91 11376.84  1621.76   97.036   11.227  116.985   8.6153 -19.94841 14.15201 
1 1 1   -2    5   19 o  129.095   4.8295 13603.54  1010.35 13508.34  1431.62 13698.00  1426.10  127.967   6.9294  128.890   6.8523 -0.9225769 9.745270 
1 1 1   -2    5   20 o   84.754   6.5032  5917.90  886.376  6233.14  1183.38  5515.00  1337.84   86.488   8.5554   80.740   10.472 5.748314 13.52216 
1 1 1   -2    5   21 o   24.966   8.4133  484.755  403.226 -95.2335  959.544  609.141  444.366   27.007   11.746   27.397   8.8140 -0.3897457 14.68526 
1 1 1   -2    5   22 o  154.538   7.8874 19879.52  1968.68   0.0000   0.0000 19879.52  1968.68  ?   ?   154.538   7.8874 0.000000 7.887383 
1 1 1   -2    5   24 o   67.729   16.343  4366.88  1773.18  4366.88  1773.18   0.0000   0.0000   67.729   16.343  ?   ?  0.000000 16.34302 
1 1 1   -2    6    1 o   78.963   4.9098  5086.97  625.156  3613.84  878.431  6598.78  889.889   65.970   8.4080   89.821   6.1507 -23.85073 10.41754 
1 1 1   -2    6    2 o   70.332   5.0376  4041.14  570.360  3934.15  802.497  4150.36  810.789   69.078   7.2783   70.993   7.1446 -1.914719 10.19900 
1 1 1   -2    6    3 o  123.197   4.4553 12326.57  889.470 12026.92  1257.91 12626.22  1257.89  121.370   6.4184  124.388   6.2604 -3.018082 8.965945 
1 1 1   -2    6    4 o   81.849   3.7498  5435.99  497.364  5243.90  702.801  5628.71  703.958   80.142   5.4438   83.064   5.2568 -2.922005 7.567623 
1 1 1   -2    6    5 o  139.919   6.7143 15921.88  1522.41 17048.46  2159.47 14808.67  2146.62  144.247   9.2875  134.284   9.9350 9.963272 13.60010 
1 1 1   -2    6    6 o  502.206   29.384 216692.20 23809.46 216692.20 23809.46   0.0000   0.0000  502.206   29.384  ?   ?  0.000000 29.38385 
1 1 1   -2    6    7 o  302.640   10.112 74651.70  4959.46 75943.23  6073.37 72066.82  8592.06  304.819   12.295  294.941   18.064 9.878204 21.85093 
1 1 1   -2    6    8 o  462.073   18.282 176330.50 13689.26 170637.59 19352.84 182031.20 19366.24  449.073   26.714  464.503   25.830 -15.42978 37.15917 
1 1 1   -2    6    9 o   86.057   3.8331  6006.02  534.551  6015.08  755.694  5996.95  756.244   85.909   5.4564   85.778   5.4689 0.1310501 7.725380 
1 1 1   -2    6   10 o  126.510   4.7518 12988.01  974.185 12655.20  1376.00 13322.47  1379.41  124.590   6.8414  127.860   6.6806 -3.269844 9.562150 
1 1 1   -2    6   11 o  241.033   9.9719 47441.42  3895.02 51843.84  5528.98 43103.95  5488.04  250.764   13.657  228.197   14.923 22.56757 20.22894 
1 1 1   -2    6   12 o  202.122   9.0295 33366.88  2957.55 30003.20  4194.20 36693.63  4171.11  190.218   13.698  210.914   12.257 -20.69539 18.38091 
1 1 1   -2    6   13 o  209.499   6.4721 35754.39  2197.28 35892.02  3108.91 35617.03  3105.94  209.338   9.1644  208.528   9.1912 0.8100433 12.97940 
1 1 1   -2    6   14 o   35.708   6.3131  1070.31  351.943  835.150  446.949  1454.09  570.967   31.407   8.5514   41.334   8.7942 -9.927299 12.26638 
1 1 1   -2    6   15 o  123.923   4.6999 12500.50  943.830 12140.93  1339.13 12855.42  1330.46  121.634   6.8213  125.227   6.5792 -3.592743 9.477133 
1 1 1   -2    6   16 o  100.182   5.1069  8203.74  826.349  7769.68  1021.22  9026.99  1406.40   97.219   6.5198  104.357   8.3872 -7.137764 10.62318 
1 1 1   -2    6   17 o  117.168   9.1974 11440.23  1732.32   0.0000   0.0000 11440.23  1732.32  ?   ?   117.168   9.1974 0.000000 9.197384 
1 1 1   -2    6   18 o   51.586   4.3056  2183.93  356.643  2180.04  517.497  2187.45  492.194   51.156   6.3812   51.318   6.0337 -0.1622849 8.782084 
1 1 1   -2    6   19 o   67.671   6.6126  3791.81  715.888  3801.64  928.036  3777.38  1124.99   67.237   8.7229   66.388   10.830 0.8481140 13.90628 
1 1 1   -2    6   20 o  119.937   4.5784 11722.60  889.855 12576.94  1279.02 10921.10  1238.83  123.733   6.4007  115.210   6.6638 8.522552 9.239883 
1 1 1   -2    6   21 o  142.903   5.3731 16736.69  1244.30 17050.46  1779.64 16436.59  1740.43  143.191   7.6976  140.597   7.6677 2.594345 10.86494 
1 1 1   -2    6   22 o   25.494   9.8127  385.069  571.603  585.329  1277.57  334.948  639.143   35.122   14.293   25.846   10.249 9.275806 17.58747 
1 1 1   -2    6   23 o   76.568   9.4620  5065.08  1149.08   0.0000   0.0000  5065.08  1149.08  ?   ?    76.568   9.4620 0.000000 9.462048 
1 1 1   -2    6   24 o  119.259   7.5250 11894.10  1446.85 11671.34  1904.80 12197.91  2224.50  116.650   10.178  118.194   11.771 -1.544052 15.56105 
1 1 1   -2    7    1 o   51.645   6.9626  2210.77  567.868  2210.77  567.868   0.0000   0.0000   51.645   6.9626  ?   ?  0.000000 6.962607 
1 1 1   -2    7    2 o  371.151   14.833 113922.60  8921.56 113922.60  8921.56   0.0000   0.0000  371.151   14.833  ?   ?  0.000000 14.83319 
1 1 1   -2    7    3 o  342.361   9.7395 95706.70  5403.53 97391.30  7642.11 94022.44  7641.37  344.068   13.706  337.972   13.952 6.095520 19.55795 
1 1 1   -2    7    4 o  273.337   16.213 61842.62  7149.25   0.0000   0.0000 61842.62  7149.25  ?   ?   273.337   16.213 0.000000 16.21252 
1 1 1   -2    7    5 o   94.548   5.3287  7278.64  813.117  8949.15  1161.29  5671.98  1138.88  104.720   6.8814   83.045   8.5867 21.67548 11.00391 
1 1 1   -2    7    6 o  247.193   7.1161 49653.91  2850.59 49003.59  4030.87 50304.54  4031.81  245.204   10.144  248.456   10.014 -3.252045 14.25404 
1 1 1   -2    7    7 o  139.036   6.5468 15702.43  1475.06 13243.53  2070.15 18238.32  2102.31  127.067   10.138  149.447   8.7186 -22.37940 13.37115 
1 1 1   -2    7    8 o  122.796   5.1556 12238.38  1025.94 12079.33  1252.55 12562.62  1788.35  121.777   6.3692  123.883   8.9687 -2.106636 11.00023 
1 1 1   -2    7    9 o  130.185   4.7035 13753.43  992.292 13104.91  1397.46 14412.92  1409.24  126.789   6.8266  133.175   6.5299 -6.386116 9.446819 
1 1 1   -2    7   10 o  114.018   5.1459 10555.76  950.800 10099.42  1654.11 10780.94  1161.94  110.882   9.2911  115.001   6.2584 -4.118927 11.20232 
1 1 1   -2    7   11 o  158.841   7.5962 20559.25  1955.29 18377.35  2775.03 22710.53  2755.48  149.192   11.568  166.248   10.278 -17.05602 15.47487 
1 1 1   -2    7   12 o  260.540   7.7945 55428.13  3290.93 53943.95  4652.82 56913.92  4655.35  255.977   11.217  263.037   10.921 -7.060120 15.65532 
1 1 1   -2    7   13 o  146.829   7.0962 17610.56  1688.46 16755.17  2362.78 18503.24  2413.72  142.224   10.322  149.587   10.015 -7.362869 14.38205 
1 1 1   -2    7   14 o  206.669   7.5041 35005.82  2513.23 33986.96  3080.85 37032.50  4345.17  202.997   9.3654  209.932   12.834 -6.935043 15.88782 
1 1 1   -2    7   15 o   91.518   4.2845  6816.21  635.426  6740.84  901.136  6890.74  896.141   90.592   6.1750   91.619   6.0702 -1.026794 8.658983 
1 1 1   -2    7   16 o   82.533   5.8849  5596.69  781.936  6306.02  1187.40  5053.53  1039.04   87.003   8.5316   77.842   8.3683 9.161285 11.95061 
1 1 1   -2    7   17 o   70.131   4.0393  4018.72  457.122  4118.31  653.606  3923.36  639.561   70.699   5.7548   68.991   5.7736 1.708420 8.151827 
1 1 1   -2    7   18 o  108.296   6.6996  9675.04  1169.97 10231.34  1588.02  9014.58  1730.31  110.627   8.9343  103.191   10.493 7.435844 13.78145 
1 1 1   -2    7   19 o  163.023   8.1347 21921.18  2149.05 23362.80  2983.64 20366.91  3098.02  166.699   11.108  154.880   12.449 11.81989 16.68418 
1 1 1   -2    7   20 o   95.167   4.9081  7421.36  754.351  7065.36  1073.97  7768.02  1059.80   92.241   7.2430   96.883   6.7932 -4.641220 9.930175 
1 1 1   -2    7   21 o   23.810   9.5198  258.122  555.821  301.971  1235.58  246.997  622.347   32.796   13.764   24.699   10.003 8.096855 17.01505 
1 1 1   -2    7   22 o   25.370   8.0656  534.856  372.954  481.575  488.872  609.041  576.853   25.582   9.2217   28.212   10.033 -2.629980 13.62742 
1 1 1   -2    7   23 o   55.129   8.0830  2595.11  700.672  2530.95  834.842  2748.00  1288.73   53.764   9.9483   54.339   14.403 -0.5745773 17.50448 
1 1 1   -2    8    1 o  252.310   10.397 51958.89  4251.12   0.0000   0.0000 51958.89  4251.12  ?   ?   252.310   10.397 0.000000 10.39709 
1 1 1   -2    8    2 o  381.146   15.260 119431.60  9425.16 119431.60  9425.16   0.0000   0.0000  381.146   15.260  ?   ?  0.000000 15.25955 
1 1 1   -2    8    3 o  199.842   12.484 32779.06  4022.79 32779.06  4022.79   0.0000   0.0000  199.842   12.484  ?   ?  0.000000 12.48433 
1 1 1   -2    8    4 o  375.156   14.926 115479.50  9074.01 120215.20 12838.28 110752.20 12826.90  379.953   20.931  364.217   21.833 15.73602 30.24572 
1 1 1   -2    8    5 f  504.329   16.134 209180.50 13185.81 206635.09 22841.24 210452.80 16148.28  492.689   28.733  503.994   19.772 -11.30515 34.87836 
1 1 1   -2    8    6 o  389.864   15.678 124996.60  9905.00 128502.40 14002.74 121485.80 14012.83  391.867   22.141  380.609   22.824 11.25778 31.79910 
1 1 1   -2    8    7 o   93.402   4.1455  7076.56  627.456  7460.70  889.310  6695.78  885.415   95.681   5.7624   90.594   6.0661 5.086540 8.366757 
1 1 1   -2    8    8 o  263.037   7.7050 56301.57  3284.32 56985.16  4645.69 55618.54  4643.77  264.073   10.856  260.862   10.985 3.212097 15.44426 
1 1 1   -2    8    9 o  365.921   12.062 109801.80  7152.44 109288.00 12395.50 110058.30  8757.41  359.961   21.345  365.251   14.795 -5.290436 25.97136 
1 1 1   -2    8   10 o  348.327   20.670 102924.70 11615.20 102924.70 11615.20   0.0000   0.0000  348.327   20.670  ?   ?  0.000000 20.66955 
1 1 1   -2    8   11 o  193.938   6.1428 30626.06  1930.58 29773.60  2728.52 31480.69  2731.99  190.722   8.8282  196.165   8.5941 -5.443146 12.32052 
1 1 1   -2    8   12 o  274.156   11.498 62220.04  5108.16 61860.39  7208.01 62582.89  7240.15  269.868   16.562  271.464   16.537 -1.595215 23.40448 
1 1 1   -2    8   13 o  177.209   6.7300 25680.70  1932.67 22443.82  3354.20 27289.44  2364.67  163.274   12.779  182.329   8.0031 -19.05408 15.07814 
1 1 1   -2    8   14 o  152.521   5.0299 18963.81  1243.21 18974.94  1760.17 18952.73  1756.16  152.098   7.1413  152.013   7.1290 0.8587646E-01 10.09061 
1 1 1   -2    8   15 o  106.685   6.4539  9355.40  1110.54  8865.84  1630.02  9779.49  1517.12  102.856   9.9016  108.464   8.7047 -5.608147 13.18385 
1 1 1   -2    8   17 o   36.504   7.0055  1132.92  399.348  1178.10  451.376  970.130  856.793   37.093   7.7586   35.221   12.252 1.871811 14.50210 
1 1 1   -2    8   18 o  113.608   6.6663 10622.92  1221.92  9798.73  1633.53 11669.94  1841.15  108.260   9.4046  118.098   9.7063 -9.837578 13.51511 
1 1 1   -2    8   19 o  129.600   5.1723 13729.80  1086.29 13340.94  1544.02 14110.92  1528.58  126.915   7.5412  130.645   7.2485 -3.729515 10.45993 
1 1 1   -2    8   20 o   18.738   7.4600  157.209  339.894  119.036  446.338  209.906  524.411   20.330   8.3804   22.751   9.1935 -2.420746 12.43994 
1 1 1   -2    8   21 o  106.653   7.6303  9534.24  1310.07  7529.48  2053.41 10910.43  1701.31   90.932   14.416  113.203   9.3580 -22.27114 17.18688 
1 1 1   -2    8   22 o   54.154   7.9748  2513.28  678.900  2417.12  811.357  2737.82  1239.80   52.349   9.9275   54.009   14.037 -1.660229 17.19243 
1 1 1   -2    8   23 o   17.476   8.0823 -408.0033  539.307 -428.5024  595.149 -313.8887  1275.22   18.462   8.5215   29.231   13.085 -10.76884 15.61476 
1 1 1   -2    9    1 o  256.704   10.874 53742.55  4523.59   0.0000   0.0000 53742.55  4523.59  ?   ?   256.704   10.874 0.000000 10.87412 
1 1 1   -2    9    2 o  361.136   20.902 108585.40 12180.36   0.0000   0.0000 108585.40 12180.36  ?   ?   361.136   20.902 0.000000 20.90229 
1 1 1   -2    9    3 f  100.000   4.7000  8112.88  761.649  7495.14  927.110  9395.36  1335.84   95.893   5.9962  107.221   7.7401 -11.32872 9.790994 
1 1 1   -2    9    4 o  417.161   16.417 143303.09 11098.29 143303.09 11098.29   0.0000   0.0000  417.161   16.417  ?   ?  0.000000 16.41707 
1 1 1   -2    9    5 o  125.967   9.3496 12999.27  1894.94 12999.27  1894.94   0.0000   0.0000  125.967   9.3496  ?   ?  0.000000 9.349550 
1 1 1   -2    9    6 o  123.150   4.6690 12307.04  931.787 12597.31  1321.52 12020.06  1314.01  124.329   6.5826  121.425   6.7038 2.903572 9.395232 
1 1 1   -2    9    7 o  318.784   10.668 83066.29  5511.16 83385.18  9554.60 82907.30  6746.60  316.024   18.740  317.775   13.101 -1.750946 22.86575 
1 1 1   -2    9    8 o  226.278   9.7899 41843.16  3589.86 39338.93  5087.49 44326.50  5066.24  217.846   14.494  231.617   13.557 -13.76993 19.84585 
1 1 1   -2    9    9 o   95.661   6.0277  7473.80  929.646  6178.12  1334.77  8694.42  1295.54   86.342   9.7079  102.946   7.8243 -16.60384 12.46848 
1 1 1   -2    9   10 o  266.229   9.0233 58077.77  3892.94 57685.50  4764.43 58865.72  6752.49  264.567   11.113  264.562   15.823 0.5096436E-02 19.33511 
1 1 1   -2    9   11 o   94.642   6.0372  7332.13  921.099  7205.58  1273.29  7471.06  1334.09   93.351   8.5104   95.012   8.7634 -1.660843 12.21573 
1 1 1   -2    9   12 o  267.825   7.9691 58898.57  3458.74 58540.53  4891.23 59256.66  4891.57  265.194   11.381  266.855   11.311 -1.660675 16.04639 
1 1 1   -2    9   13 o   49.814   4.2901  2034.45  342.944  1943.43  484.075  2126.17  485.924   48.338   6.3319   50.651   6.0391 -2.312489 8.750131 
1 1 1   -2    9   14 o   65.246   5.9180  3509.11  618.925  2912.69  927.522  3987.84  830.997   58.382   10.174   69.248   7.5264 -10.86568 12.65492 
1 1 1   -2    9   16 o   95.393   4.4541  7423.84  688.543  7301.98  970.470  7547.35  977.056   94.056   6.4052   95.648   6.3395 -1.591888 9.011970 
1 1 1   -2    9   17 o   47.724   7.8301  1924.54  584.551  2237.86  715.178  1293.94  1014.60   51.271   8.9323   39.826   13.346 11.44477 16.05931 
1 1 1   -2    9   18 o  106.164   5.6571  9251.06  969.748  8871.08  1224.71  9889.75  1587.78  103.498   7.3499  108.701   9.0973 -5.202972 11.69539 
1 1 1   -2    9   19 o   89.941   8.2185  6801.83  1184.61  6877.22  1809.65  6745.30  1567.02   88.110   13.070   88.223   11.214 -0.1127014 17.22162 
1 1 1   -2    9   20 o   49.546   9.2666  2130.88  716.677  2594.31  1376.60  1958.56  839.405   52.855   15.236   46.886   11.201 5.969517 18.91040 
1 1 1   -2    9   21 o   40.910   9.8834  1494.60  647.888   0.0000   0.0000  1494.60  647.888  ?   ?    40.910   9.8834 0.000000 9.883391 
1 1 1   -2    9   22 o   79.372   7.5985  5309.24  965.412  4960.97  1191.38  5975.26  1647.54   75.677   9.9565   81.507   12.903 -5.830933 16.29779 
1 1 1   -2   10    1 o  379.943   15.309 118599.60  9426.12 113271.70 13334.25 123921.60 13326.85  367.773   22.481  385.293   21.429 -17.52084 31.05821 
1 1 1   -2   10    2 o  206.097   7.4559 34535.57  2490.18 30439.59  4303.20 36597.75  3053.35  192.188   13.911  212.008   8.8873 -19.81978 16.50748 
1 1 1   -2   10    3 o   55.512   10.018  2589.25  868.073   0.0000   0.0000  2589.25  868.073  ?   ?    55.512   10.018 0.000000 10.01826 
1 1 1   -2   10    5 o  585.337   23.589 289419.81 22375.46 289419.81 22375.46   0.0000   0.0000  585.337   23.589  ?   ?  0.000000 23.58903 
1 1 1   -2   10    6 o  101.160   5.8015  8342.86  947.090  8342.86  947.090   0.0000   0.0000  101.160   5.8015  ?   ?  0.000000 5.801548 
1 1 1   -2   10    7 o  212.992   9.1536 37073.50  3159.43 38763.68  4485.50 35409.28  4450.91  216.543   12.840  206.759   13.355 9.783447 18.52624 
1 1 1   -2   10    8 o  100.052   5.7050  8170.34  921.153 10108.23  1349.41  6479.32  1260.54  111.046   7.5434   88.551   8.9050 22.49471 11.67059 
1 1 1   -2   10    9 o  132.382   4.7604 14248.75  1021.25 14229.57  1445.43 14267.87  1443.10  131.889   6.7859  132.070   6.7654 -0.1816406 9.582241 
1 1 1   -2   10   10 o  260.376   11.110 56188.56  4687.96 58427.20  6617.53 53933.27  6642.09  262.249   15.643  251.359   16.396 10.89011 22.66096 
1 1 1   -2   10   11 o   75.962   4.8448  4718.58  593.278  4712.81  713.179  4731.52  1069.05   75.756   5.8547   75.251   8.9416 0.5051270 10.68781 
1 1 1   -2   10   12 o  167.743   6.4669 23038.44  1757.92 23082.29  2147.55 22949.38  3060.42  167.470   7.9132  165.211   11.503 2.258881 13.96183 
1 1 1   -2   10   13 o   68.260   8.8258  3914.55  953.428  3914.55  953.428   0.0000   0.0000   68.260   8.8258  ?   ?  0.000000 8.825840 
1 1 1   -2   10   14 o   49.877   5.9941  2067.01  474.786  2283.98  743.088  1917.33  617.199   51.681   9.2103   47.471   8.3267 4.210316 12.41628 
1 1 1   -2   10   15 o  139.465   5.1096 15904.45  1154.79 15313.42  1617.76 16518.48  1648.93  135.996   7.3681  141.317   7.2245 -5.321289 10.31902 
1 1 1   -2   10   16 o   67.301   9.0294  3820.12  959.938  3820.12  959.938   0.0000   0.0000   67.301   9.0294  ?   ?  0.000000 9.029383 
1 1 1   -2   10   17 o  203.022   7.7017 34027.30  2533.88 35720.04  4494.92 33238.81  3067.78  203.593   13.704  199.707   9.4793 3.886749 16.66278 
1 1 1   -2   10   18 o  145.549   5.4843 17395.39  1293.56 16754.67  1835.80 18027.23  1823.02  141.565   8.0354  147.053   7.6766 -5.488617 11.11297 
1 1 1   -2   10   19 o   57.520   15.423  3088.29  1467.09  3088.29  1467.09   0.0000   0.0000   57.520   15.423  ?   ?  0.000000 15.42295 
1 1 1   -2   10   20 f   93.213   6.3113  7255.29  947.729  8145.59  1945.87  6978.42  1085.13   94.509   13.054   90.892   7.4322 3.616379 15.02130 
1 1 1   -2   10   21 o   17.116   8.1673 -786.4310  631.588 -631.5591  690.459 -1580.1960  1563.14   19.034   8.9165   27.294   12.975 -8.260637 15.74332 
1 1 1   -2   11    1 o  301.130   8.4493 73840.39  4123.15 72472.80  5822.99 75215.55  5839.07  297.559   12.076  303.185   11.884 -5.626434 16.94302 
1 1 1   -2   11    2 o  150.610   7.6381 18505.69  1858.10 20015.35  2582.13 16884.43  2675.87  156.234   10.256  143.180   11.633 13.05359 15.50839 
1 1 1   -2   11    3 o  187.096   7.0801 28476.78  2146.64 29307.62  3709.35 28058.41  2632.20  188.687   12.196  185.520   8.7553 3.166367 15.01356 
1 1 1   -2   11    4 o  343.087   13.997 97037.99  7782.13   0.0000   0.0000 97037.99  7782.13  ?   ?   343.087   13.997 0.000000 13.99708 
1 1 1   -2   11    5 o  323.187   13.441 86209.36  7039.25   0.0000   0.0000 86209.36  7039.25  ?   ?   323.187   13.441 0.000000 13.44055 
1 1 1   -2   11    6 o  165.875   11.201 22733.85  2993.11 22733.85  2993.11   0.0000   0.0000  165.875   11.201  ?   ?  0.000000 11.20052 
1 1 1   -2   11    7 o   27.593   9.1719  592.182  479.346  592.182  479.346   0.0000   0.0000   27.593   9.1719  ?   ?  0.000000 9.171869 
1 1 1   -2   11    8 o  101.959   6.1171  8506.91  1006.04  8506.91  1006.04   0.0000   0.0000  101.959   6.1171  ?   ?  0.000000 6.117110 
1 1 1   -2   11    9 o  151.550   10.774 19139.38  2628.74   0.0000   0.0000 19139.38  2628.74  ?   ?   151.550   10.774 0.000000 10.77392 
1 1 1   -2   11   10 o  112.096   4.4703 10229.57  812.053 10015.57  1147.47 10444.28  1149.36  110.456   6.4385  112.831   6.3113 -2.375465 9.015878 
1 1 1   -2   11   11 o  126.636   9.5226 13366.79  1939.88   0.0000   0.0000 13366.79  1939.88  ?   ?   126.636   9.5226 0.000000 9.522555 
1 1 1   -2   11   12 o  104.185   6.3160  8926.13  1061.33  8240.94  1536.60  9551.22  1467.66   99.102   9.6922  107.154   8.5225 -8.052467 12.90621 
1 1 1   -2   11   13 o  119.036   9.7521 11915.90  1864.67 11915.90  1864.67   0.0000   0.0000  119.036   9.7521  ?   ?  0.000000 9.752076 
1 1 1   -2   11   14 o  110.680   5.4082 10028.07  970.007  9624.60  1153.45 11002.63  1792.67  107.962   6.6249  114.244   9.7772 -6.282303 11.81027 
1 1 1   -2   11   15 o  110.082   7.0319 10001.68  1247.87 10329.11  1672.09  9590.07  1874.75  111.100   9.3749  106.376   11.036 4.724541 14.48040 
1 1 1   -2   11   16 o   83.853   6.8769  5822.19  926.253  5052.18  1913.42  6057.85  1058.55   74.573   16.289   85.305   7.7417 -10.73119 18.03530 
1 1 1   -2   11   17 o  221.540   8.0250 40930.80  2881.05 40172.52  3551.61 42389.97  4926.78  217.711   10.067  218.914   13.961 -1.202957 17.21155 
1 1 1   -2   11   18 o   47.576   9.4976  1973.54  706.603  1749.46  1436.62  2045.05  811.553   45.133   15.856   48.081   10.692 -2.947746 19.12414 
1 1 1   -2   11   19 o   55.029   6.1697  2544.66  540.714  2341.50  778.052  2734.43  751.983   51.466   9.6844   56.207   8.5232 -4.741531 12.90086 
1 1 1   -2   12    1 o  218.499   13.609 39487.33  4794.86 39487.33  4794.86   0.0000   0.0000  218.499   13.609  ?   ?  0.000000 13.60918 
1 1 1   -2   12    2 o  227.850   6.7469 42259.66  2491.20 42515.43  3517.36 42002.22  3528.85  228.020   9.5189  226.620   9.6090 1.400040 13.52564 
1 1 1   -2   12    3 o  235.056   7.1911 45031.57  2739.21 45752.18  3873.65 44310.82  3874.01  236.254   10.118  232.458   10.284 3.795532 14.42669 
1 1 1   -2   12    4 o  163.612   6.2799 21800.02  1665.04 21273.70  2045.44 22833.81  2866.65  161.400   7.8204  166.322   10.692 -4.921967 13.24709 
1 1 1   -2   12    5 o   70.129   5.9111  4033.43  665.508  3201.22  985.395  4731.38  902.411   61.600   10.230   75.751   7.4475 -14.15057 12.65388 
1 1 1   -2   12    6 o  234.231   10.268 45250.33  3897.35   0.0000   0.0000 45250.33  3897.35  ?   ?   234.231   10.268 0.000000 10.26757 
1 1 1   -2   12    7 f  222.448   14.125 41824.64  5065.45   0.0000   0.0000 41824.64  5065.45  ?   ?   222.448   14.125 0.000000 14.12509 
1 1 1   -2   12    9 o   89.764   9.0010  6723.76  1291.69  6723.76  1291.69   0.0000   0.0000   89.764   9.0010  ?   ?  0.000000 9.001024 
1 1 1   -2   12   10 o   89.905   4.2800  6581.41  623.565  6491.48  883.405  6670.72  880.312   88.847   6.1740   90.094   6.0649 -1.247002 8.654526 
1 1 1   -2   12   12 o   40.549   5.5152  1370.39  352.999  1462.61  476.951  1258.68  524.922   41.507   7.3603   38.182   8.6801 3.325012 11.38059 
1 1 1   -2   12   13 o  127.107   5.6692 13234.89  1167.74 13239.33  1413.24 13225.32  2073.19  126.614   6.9140  125.118   10.317 1.495338 12.41944 
1 1 1   -2   12   14 o  145.897   7.6756 17594.15  1808.36 18439.71  2501.53 16668.56  2617.22  148.126   10.489  140.226   11.622 7.899689 15.65554 
1 1 1   -2   12   15 o  155.837   6.3541 19953.13  1604.65 19558.60  1999.87 20666.23  2688.67  153.442   8.0710  156.320   10.678 -2.877380 13.38481 
1 1 1   -2   12   16 o  132.804   5.3150 14479.94  1143.85 14216.77  1640.14 14729.16  1596.07  130.401   7.7972  132.921   7.4396 -2.519257 10.77700 
1 1 1   -2   12   17 o  117.861   7.5614 11617.80  1436.59 11989.63  2289.11 11376.19  1845.20  116.862   12.271  115.314   9.9724 1.547668 15.81199 
1 1 1   -2   12   18 o   29.915   10.006  747.979  570.254  735.511  1333.79  750.768  630.815   35.733   14.580   30.340   10.515 5.393238 17.97611 
1 1 1   -2   12   19 o   48.046   15.909  2151.15  1442.71   0.0000   0.0000  2151.15  1442.71  ?   ?    48.046   15.909 0.000000 15.90913 
1 1 1   -2   13    1 o   71.371   4.5308  4155.25  521.312  3955.12  707.223  4393.38  771.451   69.392   6.3599   73.133   6.5798 -3.740974 9.151078 
1 1 1   -2   13    2 o  151.362   5.4073 18642.58  1326.34 18412.34  1866.32 18877.52  1885.29  149.903   7.7089  151.794   7.6893 -1.890640 10.88816 
1 1 1   -2   13    3 o  184.460   8.4818 27888.52  2535.39 25889.05  3603.54 29848.63  3567.90  176.052   12.716  189.531   11.673 -13.47894 17.26192 
1 1 1   -2   13    4 o  232.183   10.029 44474.31  3773.46 43949.42  5353.24 44992.67  5319.88  228.161   14.554  231.034   14.279 -2.873642 20.38925 
1 1 1   -2   13    5 o   79.759   4.3367  5189.26  558.416  5323.71  789.958  5054.97  789.479   80.529   6.0986   78.429   6.2639 2.099495 8.742403 
1 1 1   -2   13    6 o   98.857   6.4555  8026.46  1028.49  9347.32  1418.39  6561.89  1493.55  106.269   8.3022   88.272   10.657 17.99749 13.50890 
1 1 1   -2   13    7 o  125.453   9.9640 13141.32  2008.99   0.0000   0.0000 13141.32  2008.99  ?   ?   125.453   9.9640 0.000000 9.963992 
1 1 1   -2   13    8 o  116.737   6.8155 11213.01  1283.73   0.0000   0.0000 11213.01  1283.73  ?   ?   116.737   6.8155 0.000000 6.815549 
1 1 1   -2   13    9 o   70.630   6.3313  4120.53  716.979  4436.19  971.541  3743.01  1062.47   72.805   8.3881   66.271   10.222 6.533401 13.22300 
1 1 1   -2   13   10 o   67.406   9.5391  3859.96  1012.89  3859.96  1012.89   0.0000   0.0000   67.406   9.5391  ?   ?  0.000000 9.539107 
1 1 1   -2   13   11 o   82.628   4.8594  5597.73  647.814  5800.18  821.305  5264.39  1053.87   83.839   6.0865   79.219   8.3342 4.620094 10.32012 
1 1 1   -2   13   12 o  136.208   7.4934 15343.51  1647.64 16655.47  2270.59 13884.36  2394.57  140.830   10.014  127.697   11.702 13.13346 15.40191 
1 1 1   -2   13   13 o   83.701   7.5380  5817.81  1011.49  6194.10  1302.24  5245.53  1605.95   85.786   9.5284   77.514   13.262 8.272141 16.32978 
1 1 1   -2   13   14 o  119.912   5.9158 11808.73  1149.56 12378.92  1384.83 10545.04  2061.62  122.250   7.0197  110.681   11.670 11.56911 13.61866 
1 1 1   -2   13   15 o   71.967   5.7358  4288.10  663.373  4216.12  883.876  4380.95  1003.84   70.708   7.8461   71.734   8.8213 -1.025764 11.80576 
1 1 1   -2   13   16 o   42.215   9.3946  1565.07  626.126  1904.71  1409.35  1481.55  698.883   46.151   15.728   40.830   10.503 5.320854 18.91243 
1 1 1   -2   13   17 o   34.080   10.798  1019.93  668.862  1019.93  668.862   0.0000   0.0000   34.080   10.798  ?   ?  0.000000 10.79778 
1 1 1   -2   13   18 o   17.147   8.1437 -706.1320  612.986 -465.8837  705.276 -1448.1340  1239.46   20.224   9.3138   23.788   11.376 -3.564802 14.70257 
1 1 1   -2   14    1 o  104.478   5.7796  8926.60  974.736  8777.61  1649.96  9006.48  1208.08  102.653   10.047  104.690   7.1640 -2.036949 12.33984 
1 1 1   -2   14    2 o  176.382   8.0993 25541.28  2315.02 26420.91  3303.03 24691.98  3245.59  177.868   11.521  171.835   11.725 6.032928 16.43848 
1 1 1   -2   14    3 o  136.074   5.1075 15088.42  1126.27 14907.12  1577.52 15276.92  1608.50  134.678   7.2548  136.330   7.3073 -1.651367 10.29704 
1 1 1   -2   14    4 o  145.341   6.0897 17264.78  1434.29 16443.13  2452.65 17691.80  1768.14  140.135   10.886  146.627   7.4659 -6.492813 13.19993 
1 1 1   -2   14    5 o   93.881   6.5764  7251.70  994.191  7765.04  1332.87  6607.89  1492.66   96.655   8.5994   88.504   10.619 8.151459 13.66461 
1 1 1   -2   14    6 o  116.079   4.7758 10982.78  898.378 10804.57  1265.37 11163.91  1275.69  114.579   6.8462  116.491   6.7871 -1.911362 9.640238 
1 1 1   -2   14    7 o  139.501   5.7608 15918.51  1302.33 15443.86  1607.82 16824.00  2220.74  136.837   7.2768  141.879   9.7173 -5.041595 12.13996 
1 1 1   -2   14    8 o  150.804   6.2762 18662.07  1533.80 19359.72  2676.60 18320.97  1871.57  151.288   10.993  148.722   7.7927 2.566376 13.47453 
1 1 1   -2   14    9 o  156.908   10.974 20893.41  2772.93   0.0000   0.0000 20893.41  2772.93  ?   ?   156.908   10.974 0.000000 10.97438 
1 1 1   -2   14   10 o   91.367   6.5207  6893.44  959.123   0.0000   0.0000  6893.44  959.123  ?   ?    91.367   6.5207 0.000000 6.520661 
1 1 1   -2   14   11 o   84.472   10.523  6053.90  1409.31  6053.90  1409.31   0.0000   0.0000   84.472   10.523  ?   ?  0.000000 10.52343 
1 1 1   -2   14   13 o   69.325   8.0189  4053.19  884.230  4053.19  884.230   0.0000   0.0000   69.325   8.0189  ?   ?  0.000000 8.018855 
1 1 1   -2   14   14 f   93.309   6.1523  7210.56  925.069  6752.46  1659.29  7417.16  1114.31   87.709   11.988   94.210   7.3572 -6.500977 14.06547 
1 1 1   -2   14   15 o   36.305   14.393  840.057  1260.36  840.057  1260.36   0.0000   0.0000   36.305   14.393  ?   ?  0.000000 14.39302 
1 1 1   -2   14   16 o  123.494   5.2787 12599.33  1056.41 12666.24  1526.16 12537.77  1463.75  122.264   7.7428  121.837   7.4495 0.4267731 10.74452 
1 1 1   -2   14   17 o   50.116   11.122  2260.29  879.713  2795.31  1067.74  1129.57  1552.25   55.371   12.226   40.269   15.970 15.10169 20.11297 
1 1 1   -2   15    1 o  106.028   5.3958  9193.51  924.054  9017.70  1166.44  9489.78  1514.20  104.698   6.9138  106.922   8.8177 -2.223602 11.20501 
1 1 1   -2   15    2 o   25.937   7.7540  559.334  351.079  576.713  539.653  546.582  462.279   27.844   9.7216   26.620   9.0081 1.223791 13.25350 
1 1 1   -2   15    3 o   36.013   10.545  1101.42  654.806  1015.80  790.169  1289.10  1169.91   35.525   11.774   40.799   14.310 -5.273422 18.53128 
1 1 1   -2   15    4 o   99.867   6.9949  8226.39  1124.88  8683.92  1478.25  7597.02  1733.77  102.031   9.0338   94.511   11.561 7.520050 14.67207 
1 1 1   -2   15    5 o  103.440   4.6864  8726.42  785.572  8217.76  1088.50  9279.35  1134.89   99.808   6.7699  106.123   6.6324 -6.314590 9.477360 
1 1 1   -2   15    6 o   66.529   4.6983  3629.99  503.275  3478.24  697.430  3794.87  726.964   64.700   6.7513   67.616   6.7237 -2.915970 9.528242 
1 1 1   -2   15    7 o  121.002   6.7617 12089.16  1320.58 12201.55  1925.65 11989.38  1814.48  120.268   9.9702  119.450   9.4509 0.8183594 13.73768 
1 1 1   -2   15    8 o   36.991   7.7548  1171.23  450.001  1114.65  776.208  1199.87  552.285   36.488   11.640   37.246   9.2034 -0.7581520 14.83858 
1 1 1   -2   15    9 o  150.225   6.5425 18517.36  1592.72 19098.48  1897.52 17131.63  2930.18  152.003   7.7288  141.449   12.926 10.55359 15.06036 
1 1 1   -2   15   10 o  229.257   15.851 46069.20  5852.90   0.0000   0.0000 46069.20  5852.90  ?   ?   229.257   15.851 0.000000 15.85140 
1 1 1   -2   15   11 o   83.131   7.3668  5762.87  982.155   0.0000   0.0000  5762.87  982.155  ?   ?    83.131   7.3668 0.000000 7.366836 
1 1 1   -2   15   12 o   53.931   11.278  2580.25  953.918  2475.02  1147.81  2815.21  1715.19   52.081   13.491   54.680   17.288 -2.599632 21.92894 
1 1 1   -2   15   13 o   46.852   14.518  1998.12  1216.07  1998.12  1216.07   0.0000   0.0000   46.852   14.518  ?   ?  0.000000 14.51773 
1 1 1   -2   15   14 o   89.881   12.170  7288.32  1727.04  7288.32  1727.04   0.0000   0.0000   89.881   12.170  ?   ?  0.000000 12.17008 
1 1 1   -2   15   15 o   56.695   9.2999  2810.58  824.807  2814.23  919.323  2795.53  1867.57   56.210   10.478   53.083   18.105 3.126438 20.91862 
1 1 1   -2   15   16 o  103.508   8.6709  9141.06  1441.03  5518.01  1731.84 17295.01  2598.09   76.843   14.438  140.038   11.552 -63.19582 18.49016 
1 1 1   -2   16    1 o   67.674   9.0877  3858.49  971.452  3753.08  1158.44  4108.28  1783.25   66.092   11.217   67.464   16.458 -1.371971 19.91675 
1 1 1   -2   16    2 o   52.397   12.632  2417.03  1060.03  2417.03  1060.03   0.0000   0.0000   52.397   12.632  ?   ?  0.000000 12.63164 
1 1 1   -2   16    3 o  118.587   5.6706 11511.75  1089.75 11079.02  1371.01 12254.23  1795.88  115.717   7.3493  121.021   9.2267 -5.303093 11.79591 
1 1 1   -2   16    4 o   84.371   6.8873  5896.78  933.457  5896.78  933.457   0.0000   0.0000   84.371   6.8873  ?   ?  0.000000 6.887321 
1 1 1   -2   16    5 o   67.831   7.3023  3835.40  790.036  3835.40  790.036   0.0000   0.0000   67.831   7.3023  ?   ?  0.000000 7.302331 
1 1 1   -2   16    6 o  104.592   6.6754  9018.45  1125.53  7864.51  1639.82 10046.35  1547.67   96.340   10.683  109.751   8.7753 -13.41080 13.82536 
1 1 1   -2   16    7 o  108.882   5.2411  9681.89  924.775  9241.67  1266.12 10185.31  1353.96  105.711   7.4383  110.960   7.5751 -5.249168 10.61650 
1 1 1   -2   16    8 o  249.331   10.568 52113.36  4270.10 41648.83  5897.77 63642.62  6190.54  216.824   16.919  271.709   14.108 -54.88564 22.02928 
1 1 1   -2   16    9 o   44.195   17.154  1343.87  1758.38   0.0000   0.0000  1343.87  1758.38  ?   ?    44.195   17.154 0.000000 17.15436 
1 1 1   -2   16   10 o   19.384   8.1321   64.874  431.015   37.023  637.540   88.319  584.945   22.868   9.7544   22.459   9.4505 0.4086208 13.58161 
1 1 1   -2   16   11 o   65.957   6.1169  3617.02  646.370  3603.86  964.427  3627.75  870.918   64.722   9.4759   65.329   8.4227 -0.6067505 12.67809 
1 1 1   -2   16   12 o   29.767   10.435  701.868  622.035   0.0000   0.0000  701.868  622.035  ?   ?    29.767   10.435 0.000000 10.43477 
1 1 1   -2   16   13 o   51.817   10.265  2404.06  831.484   0.0000   0.0000  2404.06  831.484  ?   ?    51.817   10.265 0.000000 10.26495 
1 1 1   -2   17    1 o   87.487   6.6598  6321.45  937.099  6086.91  1026.46  7495.28  2296.37   85.629   7.4720   91.556   16.063 -5.926857 17.71605 
1 1 1   -2   17    2 o  121.779   5.4231 12121.03  1070.24 12363.31  1472.54 11849.75  1558.18  122.303   7.4655  119.520   8.0926 2.782478 11.01016 
1 1 1   -2   17    3 o   82.879   8.7968  5745.83  1163.42  5532.91  1355.72  6340.77  2266.17   80.741   10.619   83.762   17.269 -3.020462 20.27267 
1 1 1   -2   17    4 o  104.136   7.0373  8945.34  1180.62  7419.93  1768.94 10170.64  1585.40   93.197   11.991  110.495   8.9304 -17.29716 14.95085 
1 1 1   -2   17    5 o  198.360   9.1382 32641.09  2937.45 33612.85  4246.08 31749.13  4068.00  198.362   13.286  192.908   13.090 5.454269 18.65137 
1 1 1   -2   17    6 o   82.371   7.5649  5646.17  998.510  3184.41  1595.36  7231.58  1280.28   59.147   16.178   92.973   8.5948 -33.82601 18.31904 
1 1 1   -2   17    7 o   67.640   10.896  3969.82  1153.80  3955.49  1287.85  4028.15  2597.31   66.931   12.328   64.370   21.348 2.560936 24.65154 
1 1 1   -2   17    8 o   52.393   9.0769  2367.50  742.750   0.0000   0.0000  2367.50  742.750  ?   ?    52.393   9.0769 0.000000 9.076925 
1 1 1   -2   17    9 o   99.620   5.7279  8191.34  920.805  8145.53  1250.60  8245.57  1360.80   98.536   7.8983   98.842   8.5808 -0.3063660 11.66246 
1 1 1   -2   17   10 o   22.691   8.9799  262.742  489.815  471.371  822.672  148.168  609.652   29.231   11.616   23.331   9.7206 5.900272 15.14645 
1 1 1   -2   17   11 o   45.458   9.5990  1840.12  684.940  2012.78  1340.55  1779.12  796.796   46.095   15.339   44.151   11.137 1.944073 18.95597 
1 1 1   -2   17   12 o   41.084   8.6668  1479.35  558.872  1169.81  907.378  1668.55  709.401   36.969   12.620   43.188   10.284 -6.218777 16.27941 
1 1 1   -2   17   13 o  166.968   15.859 26272.77  4239.55   0.0000   0.0000 26272.77  4239.55  ?   ?   166.968   15.859 0.000000 15.85902 
1 1 1   -2   18    1 o  168.322   8.7153 23480.58  2369.13 23480.58  2369.13   0.0000   0.0000  168.322   8.7153  ?   ?  0.000000 8.715324 
1 1 1   -2   18    2 o  112.382   7.3958 10440.78  1339.39 10303.55  2071.05 10539.45  1756.05  109.982   11.805  112.099   9.7642 -2.117241 15.31970 
1 1 1   -2   18    3 o   20.921   10.136 -1675.5840  1062.62 -1675.5840  1062.62   0.0000   0.0000   20.921   10.136  ?   ?  0.000000 10.13649 
1 1 1   -2   18    4 o   78.002   10.572  5226.41  1301.87  5771.69  1502.25  3581.68  2609.04   81.537   11.705   61.674   21.385 19.86340 24.37831 
1 1 1   -2   18    5 o   91.411   10.465  7175.02  1522.23  7273.23  1758.26  6881.12  3041.65   91.146   12.211   81.973   22.303 9.173126 25.42722 
1 1 1   -2   18    6 o  144.748   9.4210 17711.41  2197.84 17417.01  2677.32 18319.80  3848.74  141.928   11.746  140.729   17.237 1.199707 20.85851 
1 1 1   -2   18    7 o   96.597   5.6810  7704.93  885.381  7771.03  1222.95  7632.12  1283.47   96.175   7.9171   95.089   8.4161 1.086624 11.55468 
1 1 1   -2   18    8 o  120.288   5.8881 11968.75  1147.76 11048.92  1561.40 13050.08  1692.93  114.037   8.5104  124.003   8.4755 -9.965500 12.01084 
1 1 1   -2   18    9 o   88.892   7.7901  6714.48  1110.85  5739.08  1724.11  7406.79  1452.53   78.182   14.128   92.136   9.8827 -13.95382 17.24166 
1 1 1   -2   18   10 o   41.767   15.414  1455.16  1377.47  1455.16  1377.47   0.0000   0.0000   41.767   15.414  ?   ?  0.000000 15.41355 
1 1 1   -2   18   11 o   93.586   6.2221  7293.98  938.251 11005.53  1336.92  3691.79  1317.08  114.517   7.2414   63.254   13.272 51.26311 15.11926 
1 1 1   -2   19    1 o   91.879   7.1563  7022.52  1057.12  7317.08  1680.78  6829.75  1359.72   91.965   11.532   89.726   9.4956 2.238693 14.93799 
1 1 1   -2   19    2 o   45.718   9.5440  1817.03  684.244  1630.83  1209.33  1904.70  829.847   43.593   14.571   46.425   11.167 -2.831745 18.35769 
1 1 1   -2   19    3 o   48.854   7.9719  2033.00  609.355  1968.13  949.062  2078.50  794.825   46.935   12.321   48.700   10.388 -1.764778 16.11617 
1 1 1   -2   19    4 o   81.425   11.802  5818.08  1511.93  5797.62  1727.83  5884.96  3123.55   80.212   13.790   74.588   23.293 5.623810 27.06848 
1 1 1   -2   19    5 o  105.788   5.8798  9268.75  1004.01  9366.74  1388.61  9161.41  1453.36  105.284   8.2036  103.843   8.7172 1.440460 11.97030 
1 1 1   -2   19    6 o   81.979   6.9579  5653.39  915.617  5596.77  1231.92  5723.28  1368.60   80.231   9.6700   80.516   10.758 -0.2851105 14.46539 
1 1 1   -2   19    7 o  107.347   6.5527  9627.49  1134.44  8398.75  1474.28 11411.19  1776.27   98.719   9.3260  114.965   9.6228 -16.24536 13.40049 
1 1 1   -2   19    8 o   16.011   7.9602 -1902.2180  804.554 -3521.9050  1948.06 -1569.1310  883.417   26.246   12.926   18.306   8.9519 7.939775 15.72350 
1 1 1   -2   19    9 o   97.266   7.1561  7942.02  1120.05  8246.64  1544.08  7603.75  1627.15   97.616   9.8978   93.013   11.009 4.602913 14.80400 
1 1 1   -2   20    1 o   60.451   11.559  3257.58  1091.03  3262.54  1130.03  3189.45  4189.33   60.306   11.985   60.146   25.299 0.1600571 27.99437 
1 1 1   -2   20    2 o   90.809   14.038  7571.15  1999.18  7576.64  2244.43  7550.08  4398.28   89.253   16.111   76.987   27.670 12.26563 32.01849 
1 1 1   -2   20    3 o   79.655   15.365  6016.73  1911.50  6226.32  2171.36  5294.96  4029.50   79.508   17.341   66.699   25.946 12.80884 31.20761 
1 1 1   -2   20    4 o   64.067   8.0933  3501.74  821.521  3277.45  1231.29  3681.70  1102.90   59.699   13.088   64.454   10.951 -4.754208 17.06527 
1 1 1   -2   20    5 o   57.609   9.8683  2899.72  888.134  2011.41  1349.41  3578.60  1179.66   46.883   15.379   63.176   11.961 -16.29285 19.48293 
1 1 1   -2   20    6 o   96.940   8.3536  7966.43  1299.48 11871.55  2253.65  6021.35  1590.51  115.783   12.195   82.063   12.342 33.72002 17.35049 
1 1 1   -2   21    1 o   36.602   16.692 -720.3229  2191.83 -720.3229  2191.83   0.0000   0.0000   36.602   16.692  ?   ?  0.000000 16.69155 
1 1 1   -2   21    2 o  112.675   7.0761 10591.75  1285.48 13104.13  1760.20  7720.37  1881.76  124.434   8.7855   93.090   12.814 31.34363 15.53614 
1 1 1   -1  -21    1 o   31.155   12.782  399.244  1032.14  437.069  1213.13  300.082  1964.20   33.319   13.783   39.179   16.922 -5.859646 21.82505 
1 1 1   -1  -21    2 o   65.000   9.3047  3625.73  952.140  4214.22  1367.66  3072.24  1326.35   68.637   12.766   57.801   14.251 10.83615 19.13228 
1 1 1   -1  -21    3 o   57.893   10.809  2945.04  976.760  2863.46  1174.04  3128.49  1760.47   56.170   13.133   57.326   17.415 -1.155453 21.81157 
1 1 1   -1  -21    4 o   67.064   15.572  4193.56  1659.83  3628.03  3808.34  4326.17  1844.20   62.392   24.928   67.437   16.907 -5.045273 30.12100 
1 1 1   -1  -21    5 o   32.729   14.473 -189.5243  1512.34  418.717  3546.96 -324.6689  1671.93   49.586   22.034   33.693   15.039 15.89252 26.67682 
1 1 1   -1  -21    6 o   81.708   13.792  5983.98  1761.17  4808.86  3607.22  6351.76  2018.04   68.369   24.987   83.217   15.536 -14.84761 29.42322 
1 1 1   -1  -21    7 o   28.368   12.923 -636.7259  1309.29 -1374.7980  3545.77 -520.2023  1408.86   44.829   20.729   30.110   13.592 14.71829 24.78810 
1 1 1   -1  -21    8 o   40.985   18.636 -824.5224  2706.76   0.0000   0.0000 -824.5224  2706.76  ?   ?    40.985   18.636 0.000000 18.63554 
1 1 1   -1  -21    9 o   37.631   18.210 -4298.9360  3402.04   0.0000   0.0000 -4298.9360  3402.04  ?   ?    37.631   18.210 0.000000 18.20969 
1 1 1   -1  -21   10 o  113.477   13.652 11263.40  2460.18 11263.40  2460.18   0.0000   0.0000  113.477   13.652  ?   ?  0.000000 13.65228 
1 1 1   -1  -21   11 f  124.675   13.740 13574.62  2729.92 13574.62  2729.92   0.0000   0.0000  124.675   13.740  ?   ?  0.000000 13.74001 
1 1 1   -1  -20    1 o   93.934   11.764  7683.27  1751.41  4460.02  2952.65  9433.00  2175.45   66.483   22.765  103.256   13.311 -36.77318 26.37080 
1 1 1   -1  -20    2 o   78.053   15.425  5563.68  1881.89  3897.01  4320.80  5953.85  2090.59   65.635   26.436   80.108   16.648 -14.47333 31.24121 
1 1 1   -1  -20    3 o  148.967   8.1649 18503.79  1963.53 16510.54  4657.22 18934.69  2165.39  128.883   23.149  150.282   8.9317 -21.39874 24.81261 
1 1 1   -1  -20    4 o   93.210   6.6346  7191.54  995.617  7407.11  1448.36  6998.42  1370.86   93.508   9.6992   90.973   9.4360 2.535347 13.53192 
1 1 1   -1  -20    5 o   80.739   6.9833  5415.27  904.697  5666.60  1354.33  5212.75  1215.73   81.386   10.515   78.284   9.7977 3.101906 14.37200 
1 1 1   -1  -20    6 o   93.690   10.918  7509.01  1626.55  7509.01  1626.55   0.0000   0.0000   93.690   10.918  ?   ?  0.000000 10.91799 
1 1 1   -1  -20    7 o   76.171   12.844  5097.64  1528.99  5097.64  1528.99   0.0000   0.0000   76.171   12.844  ?   ?  0.000000 12.84369 
1 1 1   -1  -20    8 o   84.037   20.952  6894.94  2843.36   0.0000   0.0000  6894.94  2843.36  ?   ?    84.037   20.952 0.000000 20.95155 
1 1 1   -1  -20    9 o  121.397   19.988 14041.72  3795.23   0.0000   0.0000 14041.72  3795.23  ?   ?   121.397   19.988 0.000000 19.98765 
1 1 1   -1  -20   10 o   52.135   22.798  867.906  3657.87   0.0000   0.0000  867.906  3657.87  ?   ?    52.135   22.798 0.000000 22.79843 
1 1 1   -1  -20   11 o  127.742   22.799 16316.43  4546.42   0.0000   0.0000 16316.43  4546.42  ?   ?   127.742   22.799 0.000000 22.79865 
1 1 1   -1  -20   12 o   71.999   13.252  4601.12  1489.18  4601.12  1489.18   0.0000   0.0000   71.999   13.252  ?   ?  0.000000 13.25164 
1 1 1   -1  -20   13 o  103.026   11.934  9120.80  1955.57  9120.80  1955.57   0.0000   0.0000  103.026   11.934  ?   ?  0.000000 11.93407 
1 1 1   -1  -20   14 o   93.549   13.555  7641.29  1994.99  7641.29  1994.99   0.0000   0.0000   93.549   13.555  ?   ?  0.000000 13.55459 
1 1 1   -1  -19    1 o   51.334   12.897  2348.92  1071.55  1397.09  3216.51  2467.75  1136.47   52.723   22.172   52.519   13.330 0.2037048 25.87050 
1 1 1   -1  -19    2 o   37.695   13.061  1131.30  973.169  1131.30  973.169   0.0000   0.0000   37.695   13.061  ?   ?  0.000000 13.06087 
1 1 1   -1  -19    3 o   81.858   8.7098  5622.66  1137.63  6536.51  1466.04  4239.50  1803.62   87.671   10.530   68.094   16.515 19.57681 19.58574 
1 1 1   -1  -19    4 o   64.360   9.5132  3520.20  962.290  3886.11  1191.29  2833.13  1632.40   67.071   11.366   56.040   16.712 11.03074 20.21136 
1 1 1   -1  -19    5 o  104.904   8.1098  9150.92  1367.94  9768.01  1779.53  8259.54  2138.75  107.568   10.336   97.231   13.975 10.33697 17.38223 
1 1 1   -1  -19    6 o  103.946   8.3379  8997.74  1392.67  9406.59  1635.87  7921.13  2654.59  105.822   9.6452   92.931   18.278 12.89130 20.66707 
1 1 1   -1  -19    7 o  176.322   8.8847 25875.76  2530.51 26942.43  3559.13 24785.33  3598.57  177.709   12.437  169.898   13.173 7.810638 18.11684 
1 1 1   -1  -19    8 o   75.655   8.5046  4799.33  1024.60  4684.41  1384.99  4938.26  1522.79   73.535   12.039   75.179   12.968 -1.644531 17.69487 
1 1 1   -1  -19    9 o   75.508   10.273  4849.86  1224.45  4156.54  2789.78  5015.29  1362.72   66.687   22.125   76.424   11.348 -9.737129 24.86529 
1 1 1   -1  -19   10 o   53.255   14.137  2521.29  1240.41  2533.31  1327.55  2438.60  3481.14   53.325   14.826   59.372   23.794 -6.047810 28.03504 
1 1 1   -1  -19   11 o   74.399   7.5254  4604.45  894.825  4500.17  1291.36  4700.77  1241.08   72.369   11.388   74.261   10.615 -1.892838 15.56778 
1 1 1   -1  -19   12 o  112.193   9.4500 10556.00  1702.12   0.0000   0.0000 10556.00  1702.12  ?   ?   112.193   9.4500 0.000000 9.449975 
1 1 1   -1  -19   13 o   62.105   11.994  3382.34  1163.36  5380.75  3130.40  3062.11  1253.11   73.556   23.365   58.531   13.488 15.02491 26.97927 
1 1 1   -1  -19   14 o  156.017   9.9418 20558.97  2500.50 20558.97  2500.50   0.0000   0.0000  156.017   9.9418  ?   ?  0.000000 9.941835 
1 1 1   -1  -19   15 f   50.834   20.011  1807.47  2420.48  2458.81  3106.86  801.636  3860.86   57.120   22.613   53.805   23.478 3.314877 32.59698 
1 1 1   -1  -19   16 o  184.234   9.5649 28357.71  2845.84 31291.56  5748.53 27405.25  3275.37  185.217   19.442  180.049   11.283 5.168533 22.47891 
1 1 1   -1  -19   17 o   26.516   12.193 -787.1523  1202.35 -1194.1080  1252.75  3967.26  4281.94   25.433   11.945   68.193   26.686 -42.75941 29.23702 
1 1 1   -1  -18    2 o   56.528   16.010  2826.06  1533.22  1236.17  3050.55  3363.44  1773.50   52.820   21.853   61.345   17.165 -8.525608 27.78844 
1 1 1   -1  -18    3 o   73.855   8.3005  4543.80  976.221  4763.18  1269.70  4226.61  1526.73   74.971   10.759   69.534   14.033 5.437378 17.68283 
1 1 1   -1  -18    4 o   88.868   6.2618  6487.16  896.011  6948.00  1309.03  6080.91  1229.05   91.358   8.9571   85.397   9.0176 5.961525 12.71012 
1 1 1   -1  -18    5 o   17.212   8.3031 -1066.3020  693.915 -767.6307  1009.22 -1334.1130  955.659   23.995   11.083   20.646   9.9040 3.349442 14.86337 
1 1 1   -1  -18    6 o   33.567   16.174 -3618.1621  2615.02 -3618.1621  2615.02   0.0000   0.0000   33.567   16.174  ?   ?  0.000000 16.17392 
1 1 1   -1  -18    8 o  147.049   7.1386 17707.84  1701.11 20725.35  2425.07 14784.69  2386.86  158.172   9.5052  132.915   11.185 25.25748 14.67864 
1 1 1   -1  -18    9 o   97.098   14.272  8119.93  2178.72  8119.93  2178.72   0.0000   0.0000   97.098   14.272  ?   ?  0.000000 14.27223 
1 1 1   -1  -18   10 o  128.182   11.312 13803.25  2325.58 13803.25  2325.58   0.0000   0.0000  128.182   11.312  ?   ?  0.000000 11.31166 
1 1 1   -1  -18   11 o   87.527   7.3693  6336.74  1035.53  6200.25  1383.76  6510.47  1561.16   85.797   10.149   87.573   11.262 -1.775620 15.16016 
1 1 1   -1  -18   12 f  107.357   9.5249  9646.77  1639.87  8833.33  3261.42  9922.00  1897.13   96.887   21.348  108.342   10.956 -11.45470 23.99545 
1 1 1   -1  -18   13 o   34.430   12.717  820.695  938.106   0.0000   0.0000  820.695  938.106  ?   ?    34.430   12.717 0.000000 12.71721 
1 1 1   -1  -18   14 o   89.410   9.9378  6728.92  1415.54   0.0000   0.0000  6728.92  1415.54  ?   ?    89.410   9.9378 0.000000 9.937822 
1 1 1   -1  -18   15 o   78.799   10.554  5286.57  1313.81  5286.57  1313.81   0.0000   0.0000   78.799   10.554  ?   ?  0.000000 10.55365 
1 1 1   -1  -18   16 o   80.872   11.554  5652.71  1471.12  5652.71  1471.12   0.0000   0.0000   80.872   11.554  ?   ?  0.000000 11.55370 
1 1 1   -1  -18   17 o   40.057   14.330  1245.44  1178.32  1229.43  1246.11  1380.70  3621.94   40.334   14.695   54.861   23.322 -14.52745 27.56497 
1 1 1   -1  -18   18 o   72.757   6.1871  4368.59  722.568  4296.44  822.349  4612.97  1513.42   71.931   7.1495   72.552   13.365 -0.6208725 15.15684 
1 1 1   -1  -17    1 o  126.794   7.5435 13290.78  1543.00   0.0000   0.0000 13290.78  1543.00  ?   ?   126.794   7.5435 0.000000 7.543538 
1 1 1   -1  -17    2 o   85.822   6.6650  6080.30  919.672  6344.46  1160.45  5634.21  1508.01   87.240   8.3087   81.001   11.838 6.239197 14.46263 
1 1 1   -1  -17    3 o   48.841   10.009  2055.94  765.550  2192.25  2171.64  2036.60  818.067   52.734   19.370   48.452   10.704 4.282162 22.13118 
1 1 1   -1  -17    4 o   24.738   9.7548  299.184  576.064  249.512  709.292  395.442  987.383   26.188   10.653   31.098   12.598 -4.909243 16.49815 
1 1 1   -1  -17    5 o  177.992   9.4664 26370.38  2720.69 23924.58  4109.08 28279.63  3630.49  165.895   15.463  182.676   12.336 -16.78116 19.78077 
1 1 1   -1  -17    6 o   28.064   11.298  328.737  788.844  727.657  1810.61  235.276  876.393   41.434   16.956   28.410   11.730 13.02374 20.61793 
1 1 1   -1  -17    7 o  101.616   8.3430  8571.54  1361.72 10061.68  2411.91  7874.30  1649.82  107.903   14.133   96.613   10.718 11.29058 17.73780 
1 1 1   -1  -17    8 o  109.332   8.5086  9915.11  1495.65  8968.69  2545.52 10414.11  1848.34  101.011   16.091  111.460   10.351 -10.44881 19.13255 
1 1 1   -1  -17    9 o   64.384   18.790  3721.33  2082.10  3721.33  2082.10   0.0000   0.0000   64.384   18.790  ?   ?  0.000000 18.78956 
1 1 1   -1  -17   10 o  121.337   14.772 12622.26  2844.64 12622.26  2844.64   0.0000   0.0000  121.337   14.772  ?   ?  0.000000 14.77183 
1 1 1   -1  -17   11 o   55.287   12.082  2640.07  1052.28  2263.77  2501.21  2720.99  1159.93   55.659   20.724   55.967   13.032 -0.3082428 24.48135 
1 1 1   -1  -17   12 o  113.368   21.000 11565.86  3715.99 11565.86  3715.99   0.0000   0.0000  113.368   21.000  ?   ?  0.000000 21.00019 
1 1 1   -1  -17   14 o  104.444   8.8020  9069.85  1475.90  9041.82  2916.29  9079.51  1711.22  100.117   18.661  104.023   10.286 -3.905518 21.30848 
1 1 1   -1  -17   15 o   28.241   11.670  228.713  868.540   0.0000   0.0000  228.713  868.540  ?   ?    28.241   11.670 0.000000 11.67049 
1 1 1   -1  -17   16 o  119.238   11.694 12037.30  2230.55   0.0000   0.0000 12037.30  2230.55  ?   ?   119.238   11.694 0.000000 11.69409 
1 1 1   -1  -17   17 o   21.010   7.4626  315.681  319.023  315.681  319.023   0.0000   0.0000   21.010   7.4626  ?   ?  0.000000 7.462572 
1 1 1   -1  -17   18 o  129.778   6.7939 13910.49  1423.84 14048.24  1543.45 13123.67  3688.85  130.213   7.3444  118.041   19.998 12.17225 21.30421 
1 1 1   -1  -17   19 f   79.999   5.7889  5265.74  745.409  5547.49  888.519  4596.22  1369.65   81.902   6.7547   72.876   12.017 9.026054 13.78494 
1 1 1   -1  -17   20 o   82.848   5.5398  5635.96  739.470  4963.72  849.135  7745.98  1504.37   77.451   6.8355   95.972   9.8108 -18.52081 11.95727 
1 1 1   -1  -16    1 f  126.781   8.0724 13284.20  1649.87 13966.69  2781.73 12913.83  2049.21  127.760   13.647  124.245   10.270 3.514954 17.07944 
1 1 1   -1  -16    2 f   95.318   15.105  7916.72  2255.37  7916.72  2255.37   0.0000   0.0000   95.318   15.105  ?   ?  0.000000 15.10480 
1 1 1   -1  -16    3 o   42.253   17.046  841.196  1799.54  841.196  1799.54   0.0000   0.0000   42.253   17.046  ?   ?  0.000000 17.04586 
1 1 1   -1  -16    4 o  139.061   6.6623 15825.92  1501.36 15718.26  2897.81 15865.42  1755.32  136.009   13.318  138.758   7.8383 -2.748871 15.45381 
1 1 1   -1  -16    5 o  229.952   7.3768 43366.72  2748.89 42060.93  3902.11 44653.17  3873.10  224.972   10.703  232.015   10.301 -7.042847 14.85506 
1 1 1   -1  -16    6 o  139.794   5.7188 15950.08  1295.54 16053.78  1822.51 15844.15  1841.99  139.516   8.0958  138.556   8.2408 0.9609070 11.55216 
1 1 1   -1  -16    7 o  151.361   5.9580 18712.17  1461.41 18484.78  2050.19 18947.06  2083.70  149.596   8.4920  151.450   8.5247 -1.853439 12.03268 
1 1 1   -1  -16    8 f   81.429   5.6673  5437.88  743.186  5252.56  1062.59  5615.35  1039.83   79.456   8.3788   82.299   7.8935 -2.842934 11.51137 
1 1 1   -1  -16    9 o  101.936   6.6440  8542.35  1091.52  8446.86  1287.36  8786.53  2058.66  101.056   7.9246  101.478   12.804 -0.4214325 15.05766 
1 1 1   -1  -16   10 o   40.361   9.3979  1400.71  603.199  1437.86  896.933  1370.03  815.039   41.116   12.417   40.057   11.775 1.058674 17.11209 
1 1 1   -1  -16   11 o  182.237   6.5290 27184.58  1928.14 27078.46  2691.55 27296.45  2763.47  180.754   9.2195  181.387   9.4340 -0.6329498 13.19086 
1 1 1   -1  -16   12 o  187.201   7.7952 28776.62  2364.79 30399.76  4296.04 28071.00  2832.55  189.116   14.120  184.059   9.5292 5.056534 17.03447 
1 1 1   -1  -16   13 o   71.396   6.8448  4204.66  782.229  4110.12  1212.26  4272.10  1023.91   69.594   11.124   71.512   9.0372 -1.918182 14.33206 
1 1 1   -1  -16   14 o   19.626   9.4849 -1442.4520  915.694   0.0000   0.0000 -1442.4520  915.694  ?   ?    19.626   9.4849 0.000000 9.484896 
1 1 1   -1  -16   15 o  102.439   24.051  9796.78  3924.38   0.0000   0.0000  9796.78  3924.38  ?   ?   102.439   24.051 0.000000 24.05132 
1 1 1   -1  -16   16 o  105.686   11.009  9408.77  1857.76   0.0000   0.0000  9408.77  1857.76  ?   ?   105.686   11.009 0.000000 11.00880 
1 1 1   -1  -16   17 o   99.802   10.679  8397.66  1700.26   0.0000   0.0000  8397.66  1700.26  ?   ?    99.802   10.679 0.000000 10.67855 
1 1 1   -1  -16   18 o  139.020   10.147 16170.92  2270.27 16170.92  2270.27   0.0000   0.0000  139.020   10.147  ?   ?  0.000000 10.14739 
1 1 1   -1  -16   19 o   26.181   7.8705  573.043  360.967  573.043  360.967   0.0000   0.0000   26.181   7.8705  ?   ?  0.000000 7.870451 
1 1 1   -1  -16   20 o   52.793   6.0423  2314.26  507.623  2343.11  578.725  2218.00  1057.03   52.931   6.9119   50.021   12.942 2.909885 14.67171 
1 1 1   -1  -16   21 o  107.866   6.9929  9598.51  1215.77  9093.33  1524.28 10481.86  2015.59  104.330   9.1069  111.184   11.346 -6.853951 14.54859 
1 1 1   -1  -15    1 o   81.247   8.0601  5473.53  1047.22  3332.24  1911.74  6391.50  1251.72   61.312   18.036   87.641   8.9386 -26.32829 20.12983 
1 1 1   -1  -15    2 o  108.453   5.0897  9581.53  894.531  9677.71  1311.04  9497.75  1223.60  108.407   7.5090  107.489   7.0639 0.9182205 10.30943 
1 1 1   -1  -15    3 o  152.538   6.9185 19035.28  1710.20 18934.22  2099.83 19234.39  2947.42  151.509   8.5878  151.404   12.114 0.1051331 14.84951 
1 1 1   -1  -15    4 o   49.479   9.9616  2091.78  771.114  1655.33  918.291  3135.55  1420.08   43.917   12.374   59.790   14.748 -15.87283 19.25140 
1 1 1   -1  -15    5 o  240.064   10.491 47705.45  4081.36 46216.43  5670.66 49305.79  5878.79  233.253   15.083  240.911   15.135 -7.657883 21.36739 
1 1 1   -1  -15    6 o  108.740   8.0056  9751.18  1400.79 10225.62  1755.82  8920.52  2323.31  110.874   9.8757  101.979   14.464 8.895103 17.51384 
1 1 1   -1  -15    7 o   99.487   7.4111  8148.47  1186.26 10008.02  1582.52  5763.44  1792.22  109.936   8.9608   81.766   14.031 28.17022 16.64833 
1 1 1   -1  -15    8 o  192.034   9.1867 30367.64  2858.87 32200.22  3952.91 28357.82  4139.65  196.045   12.508  183.137   14.056 12.90858 18.81513 
1 1 1   -1  -15    9 o  107.736   8.3464  9586.77  1445.82 10548.73  1789.18  7776.42  2454.46  112.622   9.9040   94.264   16.678 18.35850 19.39699 
1 1 1   -1  -15   10 o  187.229   8.9202 28853.85  2706.48 25980.90  3598.10 32597.56  4107.34  175.844   12.712  196.935   12.942 -21.09067 18.14121 
1 1 1   -1  -15   11 o  257.348   16.861 57065.72  6993.03   0.0000   0.0000 57065.72  6993.03  ?   ?   257.348   16.861 0.000000 16.86148 
1 1 1   -1  -15   12 o  152.933   8.1038 19279.89  2001.21 17771.13  2627.29 21365.01  3088.61  145.670   11.216  159.411   12.045 -13.74129 16.45841 
1 1 1   -1  -15   13 o  135.635   8.5619 15218.06  1872.26 17094.51  2413.69 12383.56  2966.55  143.073   10.483  119.393   15.714 23.68023 18.89030 
1 1 1   -1  -15   14 o   21.604   8.8661  132.961  496.833  169.934  786.501  108.410  640.898   26.692   11.074   23.868   9.9574 2.823616 14.89244 
1 1 1   -1  -15   15 o   73.170   7.0195  4416.74  822.114  3642.73  1172.07  5166.35  1153.44   65.362   11.485   78.722   9.2159 -13.35993 14.72509 
1 1 1   -1  -15   16 o   78.887   8.1557  5154.31  1027.56  7528.32  1631.13  3592.26  1323.11   94.838   10.806   64.521   13.102 30.31635 16.98313 
1 1 1   -1  -15   17 o  108.576   8.6966  9763.91  1517.33   0.0000   0.0000  9763.91  1517.33  ?   ?   108.576   8.6966 0.000000 8.696598 
1 1 1   -1  -15   18 o   91.247   10.743  7033.94  1558.05   0.0000   0.0000  7033.94  1558.05  ?   ?    91.247   10.743 0.000000 10.74252 
1 1 1   -1  -15   19 f   95.527   6.6304  7511.37  1020.05  7525.78  1299.34  7488.21  1646.76   95.141   8.5176   94.116   11.005 1.025665 13.91621 
1 1 1   -1  -15   20 o   87.886   8.3823  6450.95  1179.34  6450.95  1179.34   0.0000   0.0000   87.886   8.3823  ?   ?  0.000000 8.382275 
1 1 1   -1  -15   21 o   50.057   7.1985  2105.95  567.142  2082.53  576.265  2828.14  3200.05   49.730   7.3741   59.524   23.131 -9.793747 24.27828 
1 1 1   -1  -15   22 o   67.516   10.535  3891.83  1114.97  4371.25  1484.64  3271.64  1688.58   70.620   13.464   60.183   16.717 10.43701 21.46474 
1 1 1   -1  -14    1 o   96.529   6.6405  7640.11  1032.44  8129.94  1382.19  7021.86  1552.84   99.186   8.6868   91.654   10.654 7.531540 13.74633 
1 1 1   -1  -14    2 o  208.280   9.3734 35640.20  3163.73 36576.31  4429.66 34665.47  4520.10  209.241   13.130  203.363   13.797 5.878281 19.04662 
1 1 1   -1  -14    3 o  243.974   10.695 49082.62  4228.27 54643.52  5958.48 43441.89  6001.10  255.224   14.466  226.322   16.475 28.90114 21.92503 
1 1 1   -1  -14    4 o  184.646   7.1815 27843.30  2148.88 27992.89  2635.10 27546.33  3712.79  184.779   8.8001  181.749   12.685 3.030762 15.43897 
1 1 1   -1  -14    5 o   91.903   5.4167  6898.02  803.148  6775.39  1131.17  7022.68  1140.53   90.701   7.7710   92.368   7.6894 -1.667839 10.93228 
1 1 1   -1  -14    6 o  151.560   5.7139 18707.19  1403.36 18461.70  1980.00 18955.00  1989.35  149.947   8.1793  151.961   8.1077 -2.013138 11.51670 
1 1 1   -1  -14    7 o  202.650   6.6914 33514.91  2197.44 33442.43  3118.87 33586.37  3096.53  201.686   9.5426  202.147   9.4526 -0.4609833 13.43181 
1 1 1   -1  -14    8 o   47.072   11.112  1903.97  834.004  1375.75  945.517  3755.47  1770.21   40.800   12.827   65.351   16.664 -24.55135 21.02927 
1 1 1   -1  -14    9 o  235.641   7.3840 45418.76  2819.68 44614.73  3977.03 46231.42  3998.32  232.406   10.560  236.636   10.427 -4.229904 14.83987 
1 1 1   -1  -14   10 o  111.999   6.3732 10270.42  1151.94 10125.92  2218.46 10323.75  1347.89  109.531   12.736  112.075   7.4641 -2.543915 14.76233 
1 1 1   -1  -14   11 o   57.151   6.1038  2694.13  556.557  2593.93  792.139  2791.82  782.139   55.465   9.1308   57.700   8.6298 -2.234715 12.56363 
1 1 1   -1  -14   12 o  148.521   5.6807 17980.66  1367.24 18440.93  1936.45 17523.13  1930.69  149.764   8.0079  145.928   8.1975 3.836334 11.45976 
1 1 1   -1  -14   13 o   80.395   6.8206  5322.46  880.227  5261.34  1004.46  5524.73  1827.24   79.716   7.8786   79.765   14.677 -0.4933929E-01 16.65776 
1 1 1   -1  -14   14 o  134.683   7.8462 14942.30  1705.07 14352.52  2227.25 15777.32  2650.19  131.118   10.572  136.916   12.068 -5.798141 16.04370 
1 1 1   -1  -14   15 o  106.451   7.8185  9356.20  1339.30  9449.88  1670.27  9187.50  2241.39  106.428   9.7944  103.535   13.695 2.892349 16.83703 
1 1 1   -1  -14   16 o   98.531   6.1299  7954.85  973.915  8954.00  1560.72  7317.65  1246.35  103.819   9.3778   94.051   8.2613 9.768761 12.49772 
1 1 1   -1  -14   17 o  151.709   7.0005 18808.29  1721.07 19521.34  2810.59 18380.51  2176.96  153.092   11.411  149.290   9.0410 3.801361 14.55844 
1 1 1   -1  -14   18 o   40.675   14.067  1279.34  1128.62   0.0000   0.0000  1279.34  1128.62  ?   ?    40.675   14.067 0.000000 14.06700 
1 1 1   -1  -14   19 o   80.923   11.233  5566.38  1433.36   0.0000   0.0000  5566.38  1433.36  ?   ?    80.923   11.233 0.000000 11.23313 
1 1 1   -1  -14   21 o   75.053   10.862  4817.39  1282.66  4817.39  1282.66   0.0000   0.0000   75.053   10.862  ?   ?  0.000000 10.86182 
1 1 1   -1  -14   22 o   60.974   6.4374  3086.77  626.464  3064.31  645.745  3446.14  2582.91   60.695   6.6756   61.545   21.281 -0.8496628 22.30319 
1 1 1   -1  -14   23 o   70.518   6.9231  4122.07  780.949  4122.07  780.949   0.0000   0.0000   70.518   6.9231  ?   ?  0.000000 6.923108 
1 1 1   -1  -13    1 o  230.194   7.9032 43250.15  2948.18 38807.31  5061.49 45531.49  3626.96  215.725   14.564  235.808   9.4913 -20.08305 17.38354 
1 1 1   -1  -13    2 o  270.507   8.1725 59736.73  3582.53 58189.53  5069.43 61280.32  5063.52  265.918   11.764  273.001   11.445 -7.082947 16.41311 
1 1 1   -1  -13    3 o  274.557   9.4290 61677.39  4195.22 66325.73  7245.32 59332.91  5145.55  281.780   15.932  268.543   11.824 13.23630 19.84035 
1 1 1   -1  -13    4 o  202.399   6.7218 33357.06  2204.69 33161.36  3129.60 33549.86  3106.32  201.290   9.5942  202.493   9.4663 -1.202454 13.47815 
1 1 1   -1  -13    5 o  249.674   7.5984 50833.33  3074.33 50593.45  4354.09 51071.83  4341.46  248.273   10.822  249.469   10.739 -1.195480 15.24612 
1 1 1   -1  -13    6 o  151.493   5.6456 18663.32  1385.99 18884.77  1977.89 18449.66  1942.77  151.894   8.0642  150.139   8.0139 1.755386 11.36903 
1 1 1   -1  -13    7 o  263.489   7.5977 56641.87  3244.14 55223.68  4581.45 58068.10  4594.40  259.230   10.906  265.904   10.662 -6.674652 15.25194 
1 1 1   -1  -13    8 o  211.494   8.1105 36544.15  2779.72 37415.37  3371.89 34696.20  4910.83  213.611   9.7408  203.555   14.993 10.05565 17.87931 
1 1 1   -1  -13    9 o  184.572   8.4852 27874.48  2537.97 30390.64  3713.09 25668.11  3477.00  191.430   12.030  175.781   12.283 15.64862 17.19337 
1 1 1   -1  -13   10 o  199.968   6.7391 32618.99  2183.83 31824.22  3081.45 33420.98  3095.41  196.822   9.6610  201.754   9.4676 -4.932007 13.52668 
1 1 1   -1  -13   11 o  162.033   5.8405 21390.19  1533.60 20665.39  2155.64 22133.01  2182.27  158.583   8.4183  164.389   8.1918 -5.806061 11.74618 
1 1 1   -1  -13   12 o  120.356   5.1018 11789.78  995.053 11415.00  1407.75 12163.99  1406.69  117.912   7.4049  121.784   7.1592 -3.872025 10.29987 
1 1 1   -1  -13   13 o  104.593   7.5536  8998.46  1271.69 10663.47  1651.29  6571.65  1993.56  113.555   9.0486   87.383   14.593 26.17226 17.17058 
1 1 1   -1  -13   14 f  191.159   6.5478 29841.71  2028.37 33083.41  2828.98 26412.08  2909.82  200.675   8.6992  178.613   10.094 22.06250 13.32565 
1 1 1   -1  -13   15 o  110.554   6.0435 10005.69  1078.63 11238.02  1255.63  6535.68  2107.00  117.062   6.6464   86.558   15.595 30.50407 16.95195 
1 1 1   -1  -13   16 o   84.593   8.0283  5931.94  1087.38  5106.80  1278.15  8093.84  2068.88   77.821   10.395   97.179   13.502 -19.35859 17.04009 
1 1 1   -1  -13   17 o  130.720   8.6598 14119.58  1824.06 16879.47  2335.00  9798.28  2921.78  142.469   10.181  105.415   17.733 37.05358 20.44787 
1 1 1   -1  -13   18 o  159.667   6.9155 20829.01  1789.35 20656.07  2946.66 20930.04  2252.13  157.418   11.633  159.428   8.7506 -2.010574 14.55712 
1 1 1   -1  -13   19 o  142.388   15.080 17302.56  3426.73   0.0000   0.0000 17302.56  3426.73  ?   ?   142.388   15.080 0.000000 15.08027 
1 1 1   -1  -13   21 o  300.064   19.414 80118.92  9389.49   0.0000   0.0000 80118.92  9389.49  ?   ?   300.064   19.414 0.000000 19.41355 
1 1 1   -1  -13   22 o  157.859   8.1935 20685.53  2088.82 20685.53  2088.82   0.0000   0.0000  157.859   8.1935  ?   ?  0.000000 8.193541 
1 1 1   -1  -13   23 o   79.387   6.6281  5212.49  844.898  5474.14  877.481  1884.33  3129.53   81.346   6.7166   55.060   22.384 26.28638 23.37002 
1 1 1   -1  -13   24 o   43.674   14.369  1597.41  1177.59  1597.41  1177.59   0.0000   0.0000   43.674   14.369  ?   ?  0.000000 14.36901 
1 1 1   -1  -12    1 o   63.037   7.3781  3277.40  739.437  3277.40  739.437   0.0000   0.0000   63.037   7.3781  ?   ?  0.000000 7.378143 
1 1 1   -1  -12    2 o  160.696   6.5172 20992.68  1697.16 20009.10  3037.70 21439.02  2046.33  155.802   12.127  162.282   7.7812 -6.479904 14.40867 
1 1 1   -1  -12    3 o  161.654   8.2922 21340.18  2164.95 21340.18  2164.95   0.0000   0.0000  161.654   8.2922  ?   ?  0.000000 8.292167 
1 1 1   -1  -12    4 o  376.629   22.098 119583.30 13428.44   0.0000   0.0000 119583.30 13428.44  ?   ?   376.629   22.098 0.000000 22.09844 
1 1 1   -1  -12    5 o  178.990   11.815 26350.77  3407.61   0.0000   0.0000 26350.77  3407.61  ?   ?   178.990   11.815 0.000000 11.81451 
1 1 1   -1  -12    6 o  101.435   7.0247  8409.67  1147.60  7910.40  1807.82  8746.64  1485.21   97.600   11.661  103.180   8.9719 -5.579750 14.71300 
1 1 1   -1  -12    7 o  225.587   9.8962 41582.63  3617.75 41059.74  5181.97 42079.82  5053.00  222.672   14.438  225.612   13.888 -2.939911 20.03374 
1 1 1   -1  -12    8 o  376.450   22.429 120599.70 13620.94 120599.70 13620.94   0.0000   0.0000  376.450   22.429  ?   ?  0.000000 22.42943 
1 1 1   -1  -12    9 o  153.403   8.0965 19248.40  2005.61 16319.77  2918.08 21870.50  2761.14  140.139   12.997  163.042   10.506 -22.90308 16.71272 
1 1 1   -1  -12   10 o  335.969   14.200 93559.81  7731.39 84296.69 10971.95 102695.30 10896.11  313.595   21.724  348.160   19.389 -34.56494 29.11844 
1 1 1   -1  -12   11 o  236.222   10.367 45831.86  3968.43 45230.09  5688.36 46402.46  5539.05  232.427   15.186  235.730   14.571 -3.303055 21.04597 
1 1 1   -1  -12   12 o   48.217   5.9441  1921.58  454.623  2180.47  679.698  1711.99  611.556   50.940   8.5357   44.977   8.7051 5.963017 12.19170 
1 1 1   -1  -12   13 o  125.438   5.9673 12822.02  1213.00 14101.71  1437.80  9662.36  2259.27  131.269   6.7822  106.937   13.326 24.33186 14.95290 
1 1 1   -1  -12   14 o   42.542   5.9379  1503.38  398.208  1551.88  501.286  1420.44  655.563   42.954   7.4729   40.725   10.005 2.229328 12.48801 
1 1 1   -1  -12   15 o  139.162   6.2309 15799.84  1405.16 17002.88  2275.12 15057.94  1786.64  143.306   9.8568  135.280   8.1884 8.025711 12.81427 
1 1 1   -1  -12   16 o  170.033   6.7627 23635.15  1863.42 23810.78  2212.61 23206.68  3455.93  170.359   8.0147  166.086   12.943 4.272919 15.22311 
1 1 1   -1  -12   17 o  102.572   7.5087  8674.47  1239.43  8906.74  1559.32  8275.91  2042.59  103.446   9.4045   98.455   13.129 4.990051 16.15014 
1 1 1   -1  -12   18 o  168.349   6.8533 23188.94  1869.68 22464.17  3107.85 23600.04  2340.61  163.763   11.790  169.168   8.5659 -5.404877 14.57302 
1 1 1   -1  -12   19 o   29.794   11.129  563.249  722.454  668.224  772.938 -162.5242  2032.36   31.511   11.559   39.323   17.099 -7.812294 20.63906 
1 1 1   -1  -12   21 o  124.077   10.928 12946.16  2174.79   0.0000   0.0000 12946.16  2174.79  ?   ?   124.077   10.928 0.000000 10.92766 
1 1 1   -1  -12   22 o  115.882   9.1493 11183.82  1704.18   0.0000   0.0000 11183.82  1704.18  ?   ?   115.882   9.1493 0.000000 9.149343 
1 1 1   -1  -12   23 o  219.848   9.9285 40515.21  3537.22 40515.21  3537.22   0.0000   0.0000  219.848   9.9285  ?   ?  0.000000 9.928489 
1 1 1   -1  -12   24 o   37.315   13.958  953.741  1137.15  953.741  1137.15   0.0000   0.0000   37.315   13.958  ?   ?  0.000000 13.95801 
1 1 1   -1  -11    1 o   71.860   15.658  4409.46  1771.84  4409.46  1771.84   0.0000   0.0000   71.860   15.658  ?   ?  0.000000 15.65796 
1 1 1   -1  -11    2 o  357.680   21.016 106836.90 12128.11 106836.90 12128.11   0.0000   0.0000  357.680   21.016  ?   ?  0.000000 21.01622 
1 1 1   -1  -11    3 o  202.260   8.6981 33300.71  2850.95 39139.21  4136.38 28017.24  3934.87  218.558   11.722  184.502   13.249 34.05629 17.68966 
1 1 1   -1  -11    4 f  139.973   5.7156 15906.64  1296.47 15835.17  1819.76 15980.31  1847.52  139.285   8.0971  139.913   8.1841 -0.6282196 11.51271 
1 1 1   -1  -11    5 o  144.482   5.3355 16943.88  1249.23 16041.35  1769.80 17840.08  1763.57  140.224   7.8195  148.137   7.3464 -7.912949 10.72913 
1 1 1   -1  -11    6 o  292.037   8.3981 69410.99  3974.41 69134.95  5623.68 69686.45  5617.66  290.800   11.934  291.970   11.873 -1.170746 16.83384 
1 1 1   -1  -11    7 o  467.574   17.841 180830.70 13518.36 211611.09 19156.85 150299.70 19079.08  502.024   23.547  419.087   28.258 82.93655 36.78305 
1 1 1   -1  -11    8 f  160.940   5.2849 21027.64  1378.34 22304.04  1984.16 19837.22  1916.17  165.600   7.3937  156.159   7.5720 9.440247 10.58307 
1 1 1   -1  -11    9 o  369.166   10.703 111386.60  6403.08 115197.00  9059.12 107582.60  9051.51  373.896   14.951  361.116   15.467 12.78006 21.51239 
1 1 1   -1  -11   10 o  125.418   7.3808 12848.96  1493.49 10238.08  2201.03 15076.79  2033.17  111.000   12.451  135.589   9.3096 -24.58900 15.54643 
1 1 1   -1  -11   11 o  151.547   7.7701 18768.82  1901.82 18381.07  2795.28 19103.00  2595.03  149.177   11.656  152.347   10.577 -3.169830 15.73910 
1 1 1   -1  -11   13 o  228.217   9.9864 42758.77  3693.28 44779.77  5195.95 40695.01  5250.64  231.754   13.899  220.486   14.781 11.26797 20.28940 
1 1 1   -1  -11   14 o  260.163   7.8068 55351.52  3291.35 57247.59  4622.40 53401.54  4687.64  263.465   10.827  254.228   11.378 9.236938 15.70599 
1 1 1   -1  -11   15 f   94.378   4.5930  7242.86  702.467  7603.04  928.540  6760.84  1074.17   96.396   5.9735   90.638   7.3772 5.757950 9.492383 
1 1 1   -1  -11   16 o  268.097   8.0685 58906.15  3505.44 59991.38  4917.71 57785.12  4998.17  269.105   11.277  263.897   11.687 5.208984 16.24076 
1 1 1   -1  -11   17 o   63.772   7.8174  3382.33  790.958  3540.31  934.177  2982.30  1486.52   64.974   9.1236   58.285   15.478 6.689278 17.96682 
1 1 1   -1  -11   18 o   80.865   7.5947  5411.17  983.582  4931.39  1154.45  6681.73  1878.67   76.708   9.4895   88.132   13.591 -11.42395 16.57613 
1 1 1   -1  -11   19 o   51.418   5.1512  2174.91  423.450  1884.48  480.113  3192.07  898.498   47.617   6.3826   61.578   9.2932 -13.96156 11.27392 
1 1 1   -1  -11   20 o   97.806   5.7434  7821.81  906.317  6670.53  1272.19  9008.30  1291.48   89.704   8.8676  104.636   7.6699 -14.93161 11.72442 
1 1 1   -1  -11   21 o   51.341   6.7263  2192.15  546.162  1629.03  635.806  3777.48  1066.80   43.641   9.2762   66.834   10.171 -23.19303 13.76557 
1 1 1   -1  -11   22 o   76.916   7.3867  4904.02  909.394  5787.82  1363.49  4195.86  1220.51   82.774   10.394   70.069   11.120 12.70450 15.22153 
1 1 1   -1  -11   23 o  138.710   11.468 16283.49  2554.62   0.0000   0.0000 16283.49  2554.62  ?   ?   138.710   11.468 0.000000 11.46772 
1 1 1   -1  -11   24 o  126.489   7.3509 13252.76  1500.28 13252.76  1500.28   0.0000   0.0000  126.489   7.3509  ?   ?  0.000000 7.350873 
1 1 1   -1  -10    1 o  169.210   7.6307 23274.28  2092.41   0.0000   0.0000 23274.28  2092.41  ?   ?   169.210   7.6307 0.000000 7.630715 
1 1 1   -1  -10    2 o  255.385   10.914 53189.68  4516.78 53189.68  4516.78   0.0000   0.0000  255.385   10.914  ?   ?  0.000000 10.91386 
1 1 1   -1  -10    3 o  311.429   12.914 79293.13  6517.37 79293.13  6517.37   0.0000   0.0000  311.429   12.914  ?   ?  0.000000 12.91390 
1 1 1   -1  -10    4 o  482.874   27.932 197422.00 21763.90 197422.00 21763.90   0.0000   0.0000  482.874   27.932  ?   ?  0.000000 27.93224 
1 1 1   -1  -10    5 o  282.656   11.769 65219.60  5390.67 69766.82  7614.63 60651.01  7632.50  290.944   16.215  270.832   17.484 20.11169 23.84544 
1 1 1   -1  -10    7 o  204.941   8.6642 34174.40  2877.50 29058.70  4033.84 39474.55  4105.92  187.988   13.328  219.603   11.579 -31.61484 17.65476 
1 1 1   -1  -10    8 o  249.535   10.588 50780.54  4281.48 64620.84  6053.75 36929.41  6056.11  280.971   13.296  210.826   17.895 70.14510 22.29366 
1 1 1   -1  -10    9 o  268.314   7.7713 58549.43  3379.05 61139.76  4794.73 55993.46  4762.84  273.712   10.810  261.867   11.224 11.84558 15.58260 
1 1 1   -1  -10   10 o  302.806   8.5896 74660.44  4214.94 81089.04  5974.85 68291.83  5946.90  314.912   11.708  288.763   12.708 26.14886 17.27950 
1 1 1   -1  -10   11 f  307.876   9.3449 77314.34  4662.36 60554.07  8000.82 85932.27  5737.14  269.322   18.443  324.190   10.920 -54.86813 21.43358 
1 1 1   -1  -10   12 o  115.596   6.7414 10908.40  1257.36 13079.64  1743.48  8555.28  1815.04  126.348   8.5658  101.581   11.213 24.76698 14.11034 
1 1 1   -1  -10   13 o  296.120   12.512 72246.68  6003.94 78542.74  8472.31 65895.18  8509.53  306.102   17.149  279.284   18.914 26.81842 25.53034 
1 1 1   -1  -10   14 o  476.250   19.829 193007.70 15303.22 205376.80 21622.26 180593.20 21661.85  479.530   27.946  446.265   30.130 33.26462 41.09470 
1 1 1   -1  -10   15 o  270.008   7.9391 59631.87  3473.80 58214.71  4874.43 61094.41  4951.87  265.492   11.330  272.022   11.233 -6.530914 15.95459 
1 1 1   -1  -10   16 o  140.497   6.0932 16094.32  1387.29 16513.92  2313.33 15858.67  1733.61  141.185   10.179  138.993   7.7272 2.191605 12.77992 
1 1 1   -1  -10   17 o   91.423   5.6823  6836.93  837.685  6671.25  1327.06  6946.68  1080.06   89.601   9.2737   91.875   7.3149 -2.273872 11.81140 
1 1 1   -1  -10   18 o   73.619   7.6965  4490.03  904.620  4995.59  1123.72  3559.09  1524.87   77.365   9.1396   63.647   15.025 13.71801 17.58673 
1 1 1   -1  -10   19 o  133.682   6.2839 14608.01  1361.32 14248.14  2204.90 14829.70  1730.54  130.614   10.506  134.101   7.9997 -3.487000 13.20490 
1 1 1   -1  -10   20 o   81.180   6.6298  5419.01  864.558  6926.46  1137.69  3358.68  1330.06   91.626   7.7344   62.179   13.580 29.44692 15.62826 
1 1 1   -1  -10   22 o  120.283   7.0878 11907.95  1375.46 12333.77  1826.27 11349.79  2090.86  121.741   9.3280  116.056   11.259 5.684723 14.62107 
1 1 1   -1  -10   23 o   57.756   4.8647  2738.36  451.073  2841.16  642.636  2638.52  633.293   58.461   6.9174   56.270   7.1033 2.191540 9.914972 
1 1 1   -1  -10   24 f   58.917   8.3363  2933.56  773.705   0.0000   0.0000  2933.56  773.705  ?   ?    58.917   8.3363 0.000000 8.336322 
1 1 1   -1  -10   25 o  138.571   12.222 16383.59  2716.42 16383.59  2716.42   0.0000   0.0000  138.571   12.222  ?   ?  0.000000 12.22191 
1 1 1   -1   -9    1 o  467.167   26.994 184395.80 20348.83 184395.80 20348.83   0.0000   0.0000  467.167   26.994  ?   ?  0.000000 26.99391 
1 1 1   -1   -9    2 o  319.706   18.696 84662.16  9643.96   0.0000   0.0000 84662.16  9643.96  ?   ?   319.706   18.696 0.000000 18.69578 
1 1 1   -1   -9    3 o  139.249   9.9973 15875.14  2240.95   0.0000   0.0000 15875.14  2240.95  ?   ?   139.249   9.9973 0.000000 9.997323 
1 1 1   -1   -9    4 o  107.175   8.6298  9402.82  1486.13  9402.82  1486.13   0.0000   0.0000  107.175   8.6298  ?   ?  0.000000 8.629829 
1 1 1   -1   -9    5 o  261.517   15.607 56294.68  6584.04 56294.68  6584.04   0.0000   0.0000  261.517   15.607  ?   ?  0.000000 15.60706 
1 1 1   -1   -9    6 o   50.138   5.5490  2064.90  443.293  1665.30  590.400  2581.28  671.156   44.520   8.4934   55.850   7.6140 -11.33041 11.40664 
1 1 1   -1   -9    7 o  100.832   6.0897  8283.57  990.397  9611.26  1388.41  6908.05  1413.19  108.450   7.9556   91.616   9.6644 16.83357 12.51770 
1 1 1   -1   -9    8 o  189.201   8.6033 29116.95  2637.83 32711.31  3718.80 25477.15  3742.23  199.909   11.528  176.040   13.214 23.86871 17.53615 
1 1 1   -1   -9    9 o   42.134   6.4682  1475.00  427.528  1165.08  551.832  1940.31  676.173   37.108   9.2179   48.057   9.0137 -10.94851 12.89252 
1 1 1   -1   -9   10 o  253.801   15.422 53092.40  6312.72   0.0000   0.0000 53092.40  6312.72  ?   ?   253.801   15.422 0.000000 15.42161 
1 1 1   -1   -9   11 o  152.216   5.2272 18805.79  1289.40 19845.54  1812.22 17739.77  1834.97  156.250   7.1571  147.492   7.7040 8.758591 10.51546 
1 1 1   -1   -9   12 o  270.545   8.2034 59593.68  3596.58 62791.82  5066.50 56344.99  5106.39  277.115   11.282  262.345   12.011 14.76953 16.47891 
1 1 1   -1   -9   13 o  136.795   7.2235 15273.86  1595.63 18886.21  2237.46 11535.42  2276.17  151.847   9.1352  117.972   12.076 33.87576 15.14233 
1 1 1   -1   -9   14 o  189.905   8.5343 29448.73  2626.39 29474.11  3684.91 29422.52  3744.35  188.883   12.102  188.653   12.315 0.2304077 17.26655 
1 1 1   -1   -9   15 o   79.564   6.9315  5199.65  884.787  6230.96  1146.14  3678.56  1391.93   86.933   8.2338   65.456   13.568 21.47749 15.87091 
1 1 1   -1   -9   16 o  168.797   8.2523 23329.26  2257.32 23346.94  3105.51 23309.46  3286.88  167.673   11.499  167.281   12.209 0.3922272 16.77159 
1 1 1   -1   -9   17 o  222.737   9.6657 40845.02  3488.84 40113.71  4892.16 41601.88  4976.85  218.507   13.888  222.549   13.869 -4.042053 19.62701 
1 1 1   -1   -9   19 o  138.298   6.0618 15618.49  1358.54 14433.58  2399.75 16177.36  1648.06  131.213   11.399  140.331   7.2721 -9.117599 13.52115 
1 1 1   -1   -9   20 o  160.124   5.5174 20913.51  1431.67 20842.48  2024.97 20984.49  2024.42  159.314   7.8435  159.864   7.8144 -0.5497131 11.07177 
1 1 1   -1   -9   21 o  195.367   12.640 31927.94  3980.30 31927.94  3980.30   0.0000   0.0000  195.367   12.640  ?   ?  0.000000 12.63985 
1 1 1   -1   -9   22 o   79.529   5.4462  5180.53  697.675  6297.47  1476.63  4859.53  791.605   86.494   10.768   76.851   6.4149 9.643776 12.53398 
1 1 1   -1   -9   23 o   66.972   5.2190  3682.35  561.940  3632.44  882.944  3716.34  728.538   65.816   8.4753   66.978   6.8067 -1.162056 10.87022 
1 1 1   -1   -9   24 o   57.076   8.0054  2739.98  720.082   0.0000   0.0000  2739.98  720.082  ?   ?    57.076   8.0054 0.000000 8.005431 
1 1 1   -1   -9   25 o  231.885   15.167 47301.87  5667.92   0.0000   0.0000 47301.87  5667.92  ?   ?   231.885   15.167 0.000000 15.16682 
1 1 1   -1   -9   26 o  220.259   9.7954 40482.07  3496.34 37550.63  4781.36 43851.00  5125.73  208.407   14.243  225.408   14.103 -17.00140 20.04386 
1 1 1   -1   -8    1 o  297.251   8.5663 71991.99  4126.40 70592.54  5834.86 73392.17  5836.37  293.496   12.268  299.323   12.032 -5.827606 17.18366 
1 1 1   -1   -8    2 o  367.038   10.408 110055.00  6190.40 110625.10  8755.04 109484.90  8754.06  366.484   14.742  364.560   14.818 1.924194 20.90178 
1 1 1   -1   -8    3 o  201.681   8.8417 33146.36  2889.71   0.0000   0.0000 33146.36  2889.71  ?   ?   201.681   8.8417 0.000000 8.841663 
1 1 1   -1   -8    4 o  163.007   7.5799 21614.00  2002.30   0.0000   0.0000 21614.00  2002.30  ?   ?   163.007   7.5799 0.000000 7.579950 
1 1 1   -1   -8    5 o  192.923   7.0098 30249.05  2191.52 29183.13  2684.80 32377.33  3793.73  189.334   8.7504  198.695   11.836 -9.361771 14.71917 
1 1 1   -1   -8    6 o  101.675   5.9224  8421.00  971.596  8421.00  971.596   0.0000   0.0000  101.675   5.9224  ?   ?  0.000000 5.922421 
1 1 1   -1   -8    7 o  246.498   8.4922 49413.50  3392.28 52353.71  4154.12 43528.31  5877.20  253.532   10.111  229.780   15.881 23.75204 18.82641 
1 1 1   -1   -8    8 o  244.714   8.4629 48693.55  3356.08 46436.34  4110.59 53206.32  5812.19  238.732   10.625  254.620   14.142 -15.88707 17.68857 
1 1 1   -1   -8    9 o  130.429   6.6574 13850.47  1402.44 13217.81  1963.25 14509.72  2004.08  127.071   9.6049  133.204   9.3432 -6.132889 13.39961 
1 1 1   -1   -8   10 o  221.326   9.6524 39885.12  3461.96 43109.68  4882.90 36625.83  4909.12  229.245   13.200  210.978   14.446 18.26712 19.56789 
1 1 1   -1   -8   11 o  182.186   8.4311 27000.72  2489.18 31894.86  3510.47 22051.80  3530.06  197.433   11.016  163.615   13.432 33.81792 17.37187 
1 1 1   -1   -8   12 o  306.950   9.0819 76731.48  4517.53 83926.58  6381.00 69501.27  6396.54  320.343   12.292  291.225   13.554 29.11847 18.29740 
1 1 1   -1   -8   13 o  267.776   7.7252 58349.28  3352.24 56585.14  4717.42 60148.80  4764.50  263.104   11.064  271.311   10.837 -8.206879 15.48705 
1 1 1   -1   -8   14 o  291.914   17.483 71184.16  8232.10   0.0000   0.0000 71184.16  8232.10  ?   ?   291.914   17.483 0.000000 17.48250 
1 1 1   -1   -8   15 o  133.021   5.4884 14385.68  1183.11  8259.68  1586.89 22052.23  1775.25   99.938   9.9300  164.566   6.6568 -64.62720 11.95479 
1 1 1   -1   -8   16 o  210.075   9.2913 36183.67  3163.06 36935.42  4443.46 35411.42  4503.63  210.658   13.081  206.046   13.564 4.612671 18.84368 
1 1 1   -1   -8   17 o   79.018   4.2270  5088.27  539.303  5185.21  767.453  4993.69  758.015   79.540   5.9981   78.043   6.0407 1.497795 8.512759 
1 1 1   -1   -8   18 o  241.142   10.304 48001.13  4026.55 49168.82  5738.36 46868.54  5651.44  241.343   14.743  235.522   14.884 5.821426 20.94943 
1 1 1   -1   -8   19 o   51.884   6.0818  2226.58  501.655  2552.45  897.082  2078.31  605.113   54.662   10.509   49.781   7.7534 4.880676 13.05969 
1 1 1   -1   -8   20 o   45.996   4.6916  1740.49  344.805  1682.78  492.841  1795.82  482.576   44.801   7.0189   46.396   6.6049 -1.595531 9.637886 
1 1 1   -1   -8   21 o  170.014   7.9763 23711.38  2197.57 22449.51  3023.74 25124.10  3199.38  163.998   11.449  173.537   11.441 -9.539047 16.18586 
1 1 1   -1   -8   22 o  120.720   5.6915 11880.18  1113.44 13229.68  2123.33 11368.36  1307.65  126.075   10.488  117.731   6.8840 8.343979 12.54539 
1 1 1   -1   -8   23 o  123.414   5.7538 12448.90  1150.74 13198.98  2137.76 12142.88  1365.45  125.371   10.622  121.451   6.9669 3.919479 12.70292 
1 1 1   -1   -8   25 o   61.909   6.5081  3188.37  643.153   0.0000   0.0000  3188.37  643.153  ?   ?    61.909   6.5081 0.000000 6.508083 
1 1 1   -1   -8   26 o  124.251   7.4880 12772.63  1500.68   0.0000   0.0000 12772.63  1500.68  ?   ?   124.251   7.4880 0.000000 7.487982 
1 1 1   -1   -7    1 o  153.433   5.1457 19132.78  1279.43 19314.52  1809.80 18951.21  1808.97  153.929   7.2553  152.467   7.3215 1.462982 10.30746 
1 1 1   -1   -7    2 o  250.766   7.3901 51269.80  3003.13 49675.45  4246.42 52865.13  4247.72  246.017   10.651  253.891   10.324 -7.873672 14.83365 
1 1 1   -1   -7    3 o   47.333   3.6904  1829.01  280.829  1950.25  394.081  1703.92  400.297   48.731   5.0642   45.446   5.5507 3.285042 7.513773 
1 1 1   -1   -7    4 o   73.843   4.1830  4440.23  498.495  3460.24  849.206  4955.46  615.748   64.601   8.3040   77.955   4.8991 -13.35395 9.641482 
1 1 1   -1   -7    5 o  187.659   12.044 29028.16  3643.37   0.0000   0.0000 29028.16  3643.37  ?   ?   187.659   12.044 0.000000 12.04418 
1 1 1   -1   -7    6 o  227.112   9.6632 42096.51  3556.44   0.0000   0.0000 42096.51  3556.44  ?   ?   227.112   9.6632 0.000000 9.663172 
1 1 1   -1   -7    7 o  257.899   15.498 54907.10  6447.09 54907.10  6447.09   0.0000   0.0000  257.899   15.498  ?   ?  0.000000 15.49811 
1 1 1   -1   -7    8 o  192.316   8.3494 30080.33  2602.12 30080.33  2602.12   0.0000   0.0000  192.316   8.3494  ?   ?  0.000000 8.349419 
1 1 1   -1   -7    9 o  469.240   12.977 179893.00  9867.68 181501.80 13948.09 178281.00 13961.94  469.409   18.336  465.147   18.522 4.261078 26.06330 
1 1 1   -1   -7   10 o  142.586   4.6267 16490.82  1069.07 12856.68  1286.02 24619.83  1923.38  125.682   6.3346  174.113   6.8168 -48.43085 9.305659 
1 1 1   -1   -7   11 o   91.915   6.0267  6887.73  892.719  9570.48  1251.08  4104.83  1274.22  108.300   7.1691   70.014   11.639 38.28584 13.66996 
1 1 1   -1   -7   13 o   51.065   5.4892  2141.24  447.112  538.854  586.448  4365.58  690.950   28.082   10.103   73.087   5.8836 -45.00469 11.69105 
1 1 1   -1   -7   14 f  457.669   18.531 174209.00 13743.54 180873.41 19421.97 167524.91 19450.67  459.863   26.170  441.481   27.322 18.38208 37.83320 
1 1 1   -1   -7   15 o  153.711   7.6386 19253.94  1902.71 23716.94  2675.72 14688.61  2706.22  170.021   9.7522  133.011   12.710 37.01027 16.02012 
1 1 1   -1   -7   16 o  142.421   5.0843 16487.35  1173.45 17175.13  1664.74 15808.16  1654.32  145.146   7.0776  139.024   7.3693 6.122452 10.21759 
1 1 1   -1   -7   17 o  145.291   5.1132 17172.35  1203.90 17019.88  1704.89 17323.99  1700.25  144.164   7.3217  145.648   7.2037 -1.483398 10.27132 
1 1 1   -1   -7   18 o  234.223   10.108 45246.61  3836.74 45702.36  5468.77 44804.86  5384.16  232.803   14.569  230.550   14.485 2.253021 20.54431 
1 1 1   -1   -7   19 o  110.921   8.8702 10177.87  1581.08   0.0000   0.0000 10177.87  1581.08  ?   ?   110.921   8.8702 0.000000 8.870165 
1 1 1   -1   -7   20 o   43.159   4.4241  1531.54  305.055  1633.27  442.758  1439.60  420.898   44.260   6.3554   41.479   6.4731 2.781338 9.071499 
1 1 1   -1   -7   22 o  228.936   7.1214 42863.20  2642.01 42092.49  3743.82 43627.82  3728.96  225.761   10.233  229.936   10.007 -4.175186 14.31319 
1 1 1   -1   -7   23 o   57.647   5.7858  2741.18  533.209  3668.57  1248.26  2534.19  589.719   65.134   12.276   55.226   6.7285 9.907921 13.99931 
1 1 1   -1   -7   24 o  157.783   8.3906 20614.33  2137.71 17864.88  3153.64 22951.62  2907.67  144.316   13.647  165.309   10.915 -20.99260 17.47506 
1 1 1   -1   -7   25 o  140.652   8.1711 16476.73  1854.42 16858.17  2687.62 16130.11  2562.00  140.156   11.947  137.281   11.625 2.875061 16.66993 
1 1 1   -1   -7   26 f   70.880   7.3640  4185.31  833.505  4292.77  1004.61  3947.95  1493.08   71.363   8.8790   66.500   14.281 4.863121 16.81644 
1 1 1   -1   -6    1 o  333.296   13.617 91940.53  7354.96 92284.64 10403.55 91596.70 10399.43  329.761   19.555  328.472   19.627 1.289337 27.70600 
1 1 1   -1   -6    2 f  178.985   7.9001 26143.81  2291.43 29014.67  3249.21 23303.24  3232.02  187.699   10.727  167.807   11.964 19.89236 16.06829 
1 1 1   -1   -6    3 o  299.910   12.398 74185.45  6025.54 70754.34  8524.21 77612.05  8518.60  289.420   18.269  303.749   17.378 -14.32886 25.21391 
1 1 1   -1   -6    4 o  138.296   6.7446 15581.55  1511.53 16457.01  2145.52 14718.86  2129.83  141.461   9.4130  133.640   9.9050 7.821594 13.66430 
1 1 1   -1   -6    5 o  189.497   8.4415 29338.54  2592.25 25458.15  3666.62 33216.26  3665.36  175.074   13.017  200.667   11.318 -25.59319 17.24904 
1 1 1   -1   -6    6 o  312.126   18.569 82114.59  9349.98   0.0000   0.0000 82114.59  9349.98  ?   ?   312.126   18.569 0.000000 18.56902 
1 1 1   -1   -6    7 o  110.751   8.6490 10064.52  1539.96   0.0000   0.0000 10064.52  1539.96  ?   ?   110.751   8.6490 0.000000 8.649040 
1 1 1   -1   -6    8 o  375.577   15.046 116092.40  9157.42 116092.40  9157.42   0.0000   0.0000  375.577   15.046  ?   ?  0.000000 15.04591 
1 1 1   -1   -6    9 o  310.156   11.922 78556.57  5992.17 78556.57  5992.17   0.0000   0.0000  310.156   11.922  ?   ?  0.000000 11.92196 
1 1 1   -1   -6   10 o   61.687   5.1524  3108.84  510.353  3617.66  712.758  2573.50  731.088   66.408   6.7154   55.649   8.3658 10.75922 10.72767 
1 1 1   -1   -6   12 o  274.961   11.388 61682.63  5074.26 61141.90  7188.29 62219.70  7163.93  272.289   16.367  274.745   16.162 -2.455872 23.00141 
1 1 1   -1   -6   13 o  323.561   9.1423 85245.36  4793.68 83481.03  6778.04 87011.00  6780.54  319.374   13.096  326.122   12.830 -6.748016 18.33368 
1 1 1   -1   -6   14 o  316.966   12.809 82320.23  6579.59 79306.85  9286.31 85357.93  9323.69  308.673   18.652  320.549   18.022 -11.87631 25.93652 
1 1 1   -1   -6   15 o  271.006   11.515 60201.09  5056.88 67656.82  7140.34 52698.55  7162.72  285.581   15.487  251.019   17.722 34.56201 23.53530 
1 1 1   -1   -6   16 o  209.181   6.3403 35614.39  2149.26 35122.25  3039.43 36106.59  3039.59  207.248   9.0499  210.158   8.9251 -2.910370 12.71057 
1 1 1   -1   -6   17 f   28.450   5.0081  677.451  222.460  647.447  323.608  704.334  306.315   27.654   7.1635   28.821   6.6877 -1.166662 9.800060 
1 1 1   -1   -6   18 o  131.314   6.7685 14117.50  1435.43 15257.24  2102.75 13122.89  1964.31  135.830   9.6151  125.899   9.7027 9.931015 13.65990 
1 1 1   -1   -6   19 o   85.526   5.0306  5974.92  694.152  5630.47  1272.82  6120.73  828.148   82.095   9.7586   86.431   5.9489 -4.336128 11.42891 
1 1 1   -1   -6   20 o  142.858   6.1026 16667.91  1412.79 15235.99  2495.32 17343.47  1713.95  134.771   11.537  145.484   7.2699 -10.71294 13.63622 
1 1 1   -1   -6   21 o   40.432   6.5656  1371.22  415.423  879.263  480.077  2837.61  828.843   32.157   8.9068   57.955   9.1271 -25.79778 12.75282 
1 1 1   -1   -6   22 o  161.601   5.5292 21282.44  1447.96 21215.91  2062.75 21347.07  2033.03  160.863   7.9129  161.393   7.7733 -0.5295563 11.09223 
1 1 1   -1   -6   23 o   55.385   4.9099  2518.34  436.104  2398.43  633.023  2626.67  601.661   53.567   7.4978   56.259   6.7331 -2.692612 10.07729 
1 1 1   -1   -6   24 o  155.920   7.6892 20027.44  1942.85 22120.85  2930.66 18386.02  2595.06  162.020   11.231  147.808   10.911 14.21130 15.65878 
1 1 1   -1   -6   25 o  114.798   5.7248 10800.55  1065.00 10887.01  1281.85 10607.85  1913.65  114.758   6.9253  111.756   10.697 3.002380 12.74333 
1 1 1   -1   -6   26 o  105.248   7.0330  9170.86  1192.63  9001.40  1540.34  9424.50  1884.48  103.456   9.2865  105.007   11.249 -1.550545 14.58731 
1 1 1   -1   -5    1 o  319.292   9.1012 83156.02  4709.12 79706.43  6658.71 86607.70  6660.71  311.462   13.193  324.847   12.653 -13.38425 18.27938 
1 1 1   -1   -5    2 o  268.189   8.9854 58661.34  3905.12 63262.28  6770.10 56367.21  4780.58  276.451   15.170  262.409   11.242 14.04242 18.88152 
1 1 1   -1   -5    3 o  434.700   12.164 155057.91  8569.14 157211.20 12119.40 152905.20 12117.80  434.991   17.193  428.841   17.437 6.150543 24.48750 
1 1 1   -1   -5    4 o  141.547   4.8028 16269.55  1101.66 16782.62  1558.36 15756.99  1557.61  143.613   6.6960  139.137   6.9081 4.476425 9.620778 
1 1 1   -1   -5    5 o   75.554   4.2327  4648.94  516.150  5002.58  900.192  4475.73  629.996   78.025   7.2007   74.021   5.2868 4.004028 8.933124 
1 1 1   -1   -5    6 o  368.378   14.826 112830.40  8850.83 118702.10 12526.83 106977.30 12507.12  372.765   20.820  352.784   21.987 19.98053 30.28032 
1 1 1   -1   -5    7 f   68.294   7.3185  3844.63  797.336   0.0000   0.0000  3844.63  797.336  ?   ?    68.294   7.3185 0.000000 7.318538 
1 1 1   -1   -5    8 o   74.221   5.3812  4498.75  642.835   0.0000   0.0000  4498.75  642.835  ?   ?    74.221   5.3812 0.000000 5.381184 
1 1 1   -1   -5    9 o  291.276   9.7024 69184.73  4579.75 67687.39  5606.28 72188.23  7940.15  287.616   12.028  295.262   16.663 -7.646515 20.55049 
1 1 1   -1   -5   10 o   98.028   8.2356  7868.89  1296.16  7868.89  1296.16   0.0000   0.0000   98.028   8.2356  ?   ?  0.000000 8.235645 
1 1 1   -1   -5   11 o  717.295   28.844 433937.31 33528.00 420923.69 47424.32 446941.50 47407.20  689.619   42.645  712.626   41.227 -23.00745 59.31548 
1 1 1   -1   -5   12 o  229.955   9.8740 43061.73  3679.54 40236.80  5212.27 45868.08  5195.09  221.158   14.626  236.417   13.618 -15.25856 19.98399 
1 1 1   -1   -5   13 o  380.317   10.735 117954.00  6616.40 118248.80  9356.83 117659.30  9357.18  379.568   15.212  378.608   15.251 0.9598694 21.54058 
1 1 1   -1   -5   14 o  349.301   14.331 100165.40  8112.00 108883.70 11461.86 91415.80 11482.38  361.636   19.632  330.350   21.567 31.28604 29.16404 
1 1 1   -1   -5   15 o  265.844   10.845 57802.67  4672.21 53276.89  6585.77 62388.70  6629.46  253.320   16.127  274.655   14.951 -21.33467 21.99109 
1 1 1   -1   -5   16 o  133.843   4.8566 14550.79  1053.38 15363.92  1499.27 13758.08  1480.33  137.375   6.7346  129.778   7.0655 7.597443 9.760963 
1 1 1   -1   -5   17 o  178.102   6.6209 25852.56  1910.92 26050.04  2349.03 25466.18  3285.78  178.518   8.1199  175.338   11.630 3.179962 14.18409 
1 1 1   -1   -5   18 o  188.136   8.6094 29033.26  2624.81 28362.35  3751.43 29676.72  3673.88  184.259   12.640  188.745   12.075 -4.485092 17.48046 
1 1 1   -1   -5   19 o  158.365   6.5017 20479.63  1668.56 21565.42  2040.13 18285.98  2899.82  162.242   7.7596  147.738   12.222 14.50385 14.47708 
1 1 1   -1   -5   20 o   35.248   6.9747  1051.80  384.291  1077.49  461.134  993.403  695.259   35.524   8.1795   34.779   11.008 0.7445450 13.71398 
1 1 1   -1   -5   21 o  147.589   7.2708 17875.79  1738.98 17170.92  2401.97 18652.19  2520.91  143.355   10.411  149.411   10.478 -6.055435 14.77044 
1 1 1   -1   -5   22 o  191.471   8.7458 30156.91  2713.68 30171.55  3782.04 30141.37  3895.92  189.737   12.368  189.439   12.765 0.2983856 17.77398 
1 1 1   -1   -5   23 o  108.812   4.6766  9639.15  824.641  9642.61  1185.92  9635.91  1147.47  108.342   6.7889  108.352   6.5660 -0.9918213E-02 9.444702 
1 1 1   -1   -5   24 o  125.261   7.2938 12953.21  1474.16 13520.87  2306.74 12561.34  1916.60  126.343   11.389  122.464   9.7379 3.879120 14.98451 
1 1 1   -1   -5   25 o   43.359   6.3495  1575.31  432.921  1529.52  680.584  1606.43  561.065   41.917   10.132   43.343   8.2901 -1.426224 13.09105 
1 1 1   -1   -5   26 o   67.595   7.0429  3810.46  760.151  3544.41  922.468  4373.32  1341.76   64.567   9.0662   70.665   12.155 -6.098602 15.16391 
1 1 1   -1   -4    1 o   97.667   5.6654  7770.48  892.817  7916.83  1260.35  7623.06  1264.93   98.330   7.9783   96.451   8.1696 1.878075 11.41913 
1 1 1   -1   -4    2 o  576.503   22.267 277825.19 20802.25 238587.20 29412.60 317096.41 29425.06  521.713   34.992  608.513   29.840 -86.79944 45.98732 
1 1 1   -1   -4    3 o  337.150   13.028 93146.20  7117.90 77627.11 10057.44 108719.70 10075.05  304.652   20.491  362.764   17.138 -58.11169 26.71318 
1 1 1   -1   -4    4 o  406.222   13.114 135380.41  8632.83 128428.40 14948.19 138859.41 10574.55  389.539   23.794  410.215   15.907 -20.67587 28.62166 
1 1 1   -1   -4    5 o  164.273   5.1589 21914.68  1373.35 22719.25  1943.59 21112.39  1940.84  167.087   7.1781  161.044   7.4368 6.042648 10.33591 
1 1 1   -1   -4    6 o   78.554   3.5784  5006.55  455.527  4400.73  638.571  5634.27  650.006   73.388   5.4076   83.146   4.8451 -9.758781 7.260637 
1 1 1   -1   -4    7 o  136.551   6.6631 15187.96  1474.45 18714.25  2086.01 11667.24  2084.36  151.085   8.5551  118.670   10.963 32.41450 13.90565 
1 1 1   -1   -4    8 o  306.953   18.286 79397.28  9054.62   0.0000   0.0000 79397.28  9054.62  ?   ?   306.953   18.286 0.000000 18.28587 
1 1 1   -1   -4    9 o   97.775   8.0891  7840.87  1270.18   0.0000   0.0000  7840.87  1270.18  ?   ?    97.775   8.0891 0.000000 8.089053 
1 1 1   -1   -4   10 o  315.835   12.662 81612.09  6480.61   0.0000   0.0000 81612.09  6480.61  ?   ?   315.835   12.662 0.000000 12.66193 
1 1 1   -1   -4   11 o  592.688   34.565 302532.00 33054.87 302532.00 33054.87   0.0000   0.0000  592.688   34.565  ?   ?  0.000000 34.56539 
1 1 1   -1   -4   12 o  111.102   8.7574 10102.16  1563.93 10102.16  1563.93   0.0000   0.0000  111.102   8.7574  ?   ?  0.000000 8.757369 
1 1 1   -1   -4   13 f  531.208   14.881 231420.70 12809.78 235834.00 18116.83 227008.41 18114.69  533.103   20.971  522.789   21.382 10.31415 29.94938 
1 1 1   -1   -4   14 o  385.664   15.646 122346.60  9778.68 130133.50 13819.55 114538.00 13838.75  394.488   21.701  369.178   23.250 25.31036 31.80417 
1 1 1   -1   -4   15 o   50.651   8.3215  2143.68  659.311   0.0000   0.0000  2143.68  659.311  ?   ?    50.651   8.3215 0.000000 8.321498 
1 1 1   -1   -4   16 o   91.428   5.5617  6818.98  820.120  5522.84  1129.54  8264.12  1192.69   81.807   8.6515  100.451   7.3784 -18.64447 11.37060 
1 1 1   -1   -4   17 f  253.585   10.882 52900.59  4471.77 57424.19  6311.21 48340.05  6336.94  262.088   14.921  239.617   16.418 22.47179 22.18591 
1 1 1   -1   -4   18 o  203.508   8.8817 33990.96  2929.09 36049.33  4186.53 32017.21  4099.57  207.949   12.481  195.698   13.001 12.25014 18.02231 
1 1 1   -1   -4   19 o  204.560   7.4541 34257.26  2470.99 34933.77  4325.13 33929.45  3010.70  203.986   13.154  203.052   9.1497 0.9346008 16.02337 
1 1 1   -1   -4   20 o  184.829   8.3653 28084.35  2505.58 27136.97  3501.97 29077.95  3586.40  179.918   12.081  186.338   11.940 -6.420212 16.98557 
1 1 1   -1   -4   21 o  100.297   4.8222  8197.80  783.770  7059.56  1298.82  8849.67  982.903   92.062   8.8136  103.905   5.8613 -11.84276 10.58460 
1 1 1   -1   -4   22 o  210.457   6.6049 36215.11  2252.62 35272.27  3194.18 37148.00  3177.27  206.691   9.5363  212.237   9.2380 -5.546326 13.27713 
1 1 1   -1   -4   23 o   90.632   7.0263  6765.70  1023.91  5935.72  1710.79  7228.92  1278.09   83.156   13.131   93.349   8.5435 -10.19331 15.66603 
1 1 1   -1   -4   24 o   96.391   6.7201  7666.17  1043.15  8361.01  1707.05  7252.08  1317.82   99.338   10.777   93.127   8.8380 6.210556 13.93751 
1 1 1   -1   -4   25 o   98.791   6.8034  8068.36  1082.53  7658.87  1392.40  8694.10  1721.23   95.489   9.1086  101.156   10.660 -5.667206 14.02185 
1 1 1   -1   -4   26 o   58.770   13.481  3106.60  1256.60   0.0000   0.0000  3106.60  1256.60  ?   ?    58.770   13.481 0.000000 13.48098 
1 1 1   -1   -3    1 o  155.119   10.357 19707.08  2588.53   0.0000   0.0000 19707.08  2588.53  ?   ?   155.119   10.357 0.000000 10.35705 
1 1 1   -1   -3    2 o  308.158   12.024 77606.44  6004.72 64952.13  8485.70 90298.16  8498.24  279.595   18.838  331.368   15.826 -51.77298 24.60348 
1 1 1   -1   -3    3 o  625.114   24.354 327773.81 24670.64 290443.31 34884.42 365126.31 34894.70  574.038   37.710  649.608   33.259 -75.56964 50.28142 
1 1 1   -1   -3    4 o  116.932   5.6393 11100.84  1068.60  7900.56  1501.51 14385.30  1521.13   98.005   9.5765  132.847   7.0914 -34.84203 11.91627 
1 1 1   -1   -3    5 o  177.650   7.3009 25667.62  2101.83 32461.34  2981.15 18952.76  2963.80  199.560   9.2184  151.680   12.160 47.87973 15.25915 
1 1 1   -1   -3    6 f   29.129   4.7059  706.291  214.564  855.884  303.409  556.637  303.470   31.923   6.0872   25.755   7.0605 6.168190 9.322265 
1 1 1   -1   -3    7 o  226.299   9.5547 41916.82  3503.94 39870.41  4949.48 43972.91  4961.19  219.021   14.019  230.318   13.350 -11.29762 19.35798 
1 1 1   -1   -3    8 o  348.486   14.277 100756.90  8062.90 104707.40 11398.57 96800.67 11406.76  350.724   20.140  336.459   21.026 14.26517 29.11533 
1 1 1   -1   -3    9 o  276.929   8.0137 62527.99  3596.33 62634.72  5086.24 62421.28  5085.71  276.299   11.360  275.823   11.378 0.4767456 16.07788 
1 1 1   -1   -3   10 o  173.808   11.304 24793.04  3166.70   0.0000   0.0000 24793.04  3166.70  ?   ?   173.808   11.304 0.000000 11.30444 
1 1 1   -1   -3   11 o  147.092   10.051 17705.31  2381.51   0.0000   0.0000 17705.31  2381.51  ?   ?   147.092   10.051 0.000000 10.05117 
1 1 1   -1   -3   12 o   63.702   7.4995  3342.59  759.353  3342.59  759.353   0.0000   0.0000   63.702   7.4995  ?   ?  0.000000 7.499531 
1 1 1   -1   -3   13 o   67.662   7.7709  3770.24  836.607  3770.24  836.607   0.0000   0.0000   67.662   7.7709  ?   ?  0.000000 7.770924 
1 1 1   -1   -3   14 o  251.072   15.144 51973.73  6132.88   0.0000   0.0000 51973.73  6132.88  ?   ?   251.072   15.144 0.000000 15.14422 
1 1 1   -1   -3   15 o  184.831   5.7671 27748.44  1727.37 27233.92  2444.43 28261.65  2441.32  182.876   8.2483  186.313   8.0859 -3.436798 11.55057 
1 1 1   -1   -3   16 o   91.936   4.1673  6860.22  620.858  6470.20  878.764  7248.93  877.289   88.987   6.1312   94.256   5.7713 -5.268700 8.420209 
1 1 1   -1   -3   17 o  220.995   9.7988 40057.89  3509.22 35428.60  4980.20 44623.00  4945.55  205.648   15.048  231.748   13.224 -26.09943 20.03294 
1 1 1   -1   -3   18 o  146.847   7.3073 17625.33  1738.91 17323.19  2505.68 17906.04  2415.18  144.470   10.780  147.075   10.196 -2.604996 14.83846 
1 1 1   -1   -3   19 o   92.033   4.2638  6886.71  635.913  7102.63  918.152  6687.64  881.595   93.098   6.1199   90.336   6.0572 2.762108 8.610627 
1 1 1   -1   -3   20 o  122.233   6.5866 12251.54  1299.88 11805.57  1788.76 12750.59  1892.21  119.270   9.3290  123.927   9.4943 -4.656685 13.31063 
1 1 1   -1   -3   21 o  173.833   5.6920 24685.30  1603.44 25368.61  2281.91 24018.86  2253.58  175.520   8.0226  170.745   8.1446 4.775040 11.43223 
1 1 1   -1   -3   22 o  110.102   5.1860  9879.35  925.297  9476.43  1551.80 10101.64  1152.62  106.844   9.0474  110.979   6.4366 -4.135132 11.10341 
1 1 1   -1   -3   23 o   16.349   7.3891 -224.1432  417.876   0.0000   0.0000 -224.1432  417.876  ?   ?    16.349   7.3891 0.000000 7.389115 
1 1 1   -1   -3   24 o  173.467   6.7478 24725.51  1896.86 25263.57  2326.58 23658.83  3275.86  174.759   8.2153  166.683   12.213 8.075699 14.71870 
1 1 1   -1   -3   25 o   71.329   6.8689  4227.07  784.163  3927.45  958.228  4834.53  1364.42   68.162   8.8864   74.734   11.645 -6.572601 14.64872 
1 1 1   -1   -3   26 o   57.854   5.2274  2764.13  484.793  2748.74  706.080  2777.86  666.806   57.032   7.8477   57.487   7.3241 -0.4552727 10.73441 
1 1 1   -1   -2    1 o  332.424   9.3543 90006.77  5039.18 90562.87  7126.70 89450.74  7126.26  332.587   13.223  330.517   13.305 2.069672 18.75809 
1 1 1   -1   -2    2 o  249.388   7.2676 50552.57  2937.12 49962.62  4153.67 51142.54  4153.75  247.529   10.355  250.453   10.234 -2.924225 14.55909 
1 1 1   -1   -2    3 o  622.779   19.411 321310.31 19590.32 294988.09 23990.02 373995.81 33940.28  592.471   24.987  659.900   31.738 -67.42889 40.39354 
1 1 1   -1   -2    4 o  266.339   10.291 57838.59  4441.83 69874.96  6288.15 45851.47  6275.27  292.136   13.283  235.422   16.554 56.71321 21.22400 
1 1 1   -1   -2    5 o  410.981   16.138 139153.30 10747.67 150079.70 15204.34 128240.80 15194.67  423.151   22.251  389.900   24.167 33.25089 32.85043 
1 1 1   -1   -2    6 o   89.808   3.4727  6541.18  505.396  6315.65  714.672  6766.79  714.805   88.058   5.0290   91.174   4.8554 -3.115990 6.990451 
1 1 1   -1   -2    7 o  199.905   8.7355 32629.07  2829.87 32795.66  3998.24 32461.85  4005.86  199.264   12.444  198.216   12.536 1.048096 17.66337 
1 1 1   -1   -2    8 o   74.156   5.0885  4490.56  607.797  4158.46  853.729  4831.88  865.502   71.004   7.5347   76.674   7.0444 -5.670013 10.31483 
1 1 1   -1   -2    9 o  141.896   4.8725 16354.62  1120.40 15452.20  1583.38 17259.56  1585.59  137.550   7.1279  145.606   6.7198 -8.056290 9.796047 
1 1 1   -1   -2   10 o  191.531   5.9962 29803.02  1861.12 29653.30  2632.01 29952.74  2632.03  190.792   8.5128  191.758   8.4699 -0.9660492 12.00864 
1 1 1   -1   -2   11 o  364.763   21.113 110778.20 12426.80   0.0000   0.0000 110778.20 12426.80  ?   ?   364.763   21.113 0.000000 21.11318 
1 1 1   -1   -2   12 f  241.376   10.179 47457.60  3981.73   0.0000   0.0000 47457.60  3981.73  ?   ?   241.376   10.179 0.000000 10.17940 
1 1 1   -1   -2   13 o  181.186   6.2540 26656.52  1836.26 25952.34  2247.88 28068.93  3183.55  178.673   7.7635  185.247   10.650 -6.573914 13.17905 
1 1 1   -1   -2   14 o  300.039   17.635 74580.73  8536.66 74580.73  8536.66   0.0000   0.0000  300.039   17.635  ?   ?  0.000000 17.63469 
1 1 1   -1   -2   15 o  262.210   8.7790 56026.48  3730.36 55051.13  4571.37 57970.46  6453.75  259.526   10.870  264.846   15.100 -5.320374 18.60492 
1 1 1   -1   -2   16 o  277.953   8.0738 63003.89  3636.68 62224.58  5145.66 63781.62  5140.44  275.310   11.534  278.781   11.378 -3.471802 16.20156 
1 1 1   -1   -2   17 o  203.080   9.1330 33778.29  3005.62 30724.72  4268.67 36780.63  4232.73  191.904   13.819  210.599   12.458 -18.69481 18.60528 
1 1 1   -1   -2   18 o  128.561   4.7028 13441.63  979.767 13268.01  1388.74 13613.68  1382.47  127.304   6.7559  128.979   6.6368 -1.675194 9.470386 
1 1 1   -1   -2   19 o  125.938   6.7085 12999.48  1364.18 13653.88  1909.37 12317.10  1949.76  128.435   9.2355  121.739   9.9706 6.696709 13.59069 
1 1 1   -1   -2   20 o   79.196   5.8661  5147.33  747.495  5982.26  1027.37  4208.19  1089.61   85.082   7.5290   70.713   9.7695 14.36931 12.33406 
1 1 1   -1   -2   21 o  206.045   9.3043 35174.54  3106.72   0.0000   0.0000 35174.54  3106.72  ?   ?   206.045   9.3043 0.000000 9.304313 
1 1 1   -1   -2   22 o   30.544   6.1868  789.386  295.736  899.546  393.844  646.975  447.800   32.473   7.6160   28.140   8.8246 4.333628 11.65659 
1 1 1   -1   -2   23 o  176.829   8.9014 25860.15  2542.60 22791.95  3709.64 28578.60  3491.81  163.462   14.144  184.559   11.736 -21.09619 18.37864 
1 1 1   -1   -2   24 o   75.776   5.8820  4731.24  716.629  4733.91  1028.16  4728.72  999.382   75.098   8.6036   75.131   8.3496 -0.3231812E-01 11.98910 
1 1 1   -1   -2   25 o  103.046   6.9281  8793.34  1150.19  8930.89  1496.77  8594.98  1797.42  103.079   9.0521  100.131   11.273 2.948242 14.45767 
1 1 1   -1   -2   26 o   22.415   7.6642  385.853  334.668  347.859  492.817  418.371  455.918   23.964   9.1381   24.439   8.8907 -0.4758396 12.74952 
1 1 1   -1   -1    1 o  178.899   5.4335 25978.11  1575.24 24208.56  2227.25 27749.17  2228.20  172.524   7.9664  184.754   7.4423 -12.23026 10.90187 
1 1 1   -1   -1    2 o  111.115   4.1494 10014.24  747.164 10697.97  1057.04  9331.54  1056.26  114.794   5.6822  107.023   6.1157 7.771362 8.347980 
1 1 1   -1   -1    3 o  117.132   4.2060 11128.57  798.371 11666.13  1129.49 10591.81  1128.65  119.871   5.8145  114.041   6.1297 5.829124 8.448736 
1 1 1   -1   -1    4 o  144.706   6.8568 17014.38  1607.92 13426.33  2273.46 20605.49  2274.43  127.788   11.088  158.853   8.8707 -31.06520 14.20007 
1 1 1   -1   -1    5 o   70.512   4.5745  4050.70  519.885  5415.77  741.919  2733.79  728.716   81.480   5.6539   57.417   8.0533 24.06282 9.839841 
1 1 1   -1   -1    6 o  527.329   14.540 228841.91 12425.45 231400.70 17572.51 226283.20 17571.96  526.194   20.608  520.159   20.846 6.035522 29.31295 
1 1 1   -1   -1    7 o  189.796   8.3982 29388.01  2583.02 29778.56  3649.87 28996.14  3656.03  190.042   11.912  187.468   12.099 2.573914 16.97864 
1 1 1   -1   -1    9 o  147.619   4.9847 17703.83  1192.45 17898.94  1686.85 17508.93  1685.91  148.237   7.0221  146.605   7.0963 1.632095 9.983338 
1 1 1   -1   -1   10 o   62.410   3.2384  3166.98  326.400  2989.65  462.203  3343.39  460.997   60.506   4.7521   64.032   4.4707 -3.526749 6.524577 
1 1 1   -1   -1   11 o  367.633   21.310 112616.90 12640.90 112616.90 12640.90   0.0000   0.0000  367.633   21.310  ?   ?  0.000000 21.30957 
1 1 1   -1   -1   12 o  270.756   9.0664 59652.66  3978.03 62637.53  6903.19 58168.66  4867.49  275.905   15.502  267.062   11.247 8.842590 19.15250 
1 1 1   -1   -1   13 o  336.448   19.598 93983.61 10639.21   0.0000   0.0000 93983.61 10639.21  ?   ?   336.448   19.598 0.000000 19.59841 
1 1 1   -1   -1   14 o  187.906   8.2226 28731.23  2503.82 26581.25  3523.64 30923.96  3558.49  179.887   12.159  194.247   11.354 -14.36020 16.63589 
1 1 1   -1   -1   15 o   75.555   5.4546  4659.96  663.368  4659.96  663.368   0.0000   0.0000   75.555   5.4546  ?   ?  0.000000 5.454606 
1 1 1   -1   -1   16 o  198.735   8.6173 32247.40  2775.25 34871.37  3951.04 29692.00  3899.08  205.623   11.908  189.428   12.776 16.19450 17.46539 
1 1 1   -1   -1   17 f  152.531   7.5033 18995.06  1854.68 16523.83  2639.02 21406.85  2607.09  141.061   11.649  161.148   10.033 -20.08714 15.37391 
1 1 1   -1   -1   18 o   87.137   4.0867  6170.04  577.075  6255.14  819.063  6086.16  813.182   87.416   5.8151   86.216   5.8550 1.200500 8.252051 
1 1 1   -1   -1   19 o  107.323   6.2442  9436.64  1081.29  9964.16  1507.66  8877.89  1551.64  109.777   8.5422  103.370   9.3644 6.407310 12.67522 
1 1 1   -1   -1   20 o  131.960   4.8684 14185.46  1041.09 14844.44  1494.57 13564.31  1451.04  134.462   6.8821  128.489   6.9951 5.972260 9.812992 
1 1 1   -1   -1   21 o   36.344   6.7121  1116.50  380.754   0.0000   0.0000  1116.50  380.754  ?   ?    36.344   6.7121 0.000000 6.712057 
1 1 1   -1   -1   22 o  136.166   7.2006 15236.14  1583.24 16097.90  2355.38 14525.85  2138.40  138.887   10.544  132.065   10.068 6.822037 14.57836 
1 1 1   -1   -1   23 o   49.773   5.1511  2041.58  409.466  1876.27  566.528  2222.39  592.488   47.200   7.6699   51.545   7.2970 -4.344254 10.58650 
1 1 1   -1   -1   24 o  118.724   6.9483 11639.50  1331.00 11468.30  1783.87 11854.50  1999.09  116.901   9.4987  118.406   10.528 -1.505722 14.17988 
1 1 1   -1   -1   25 o  118.831   4.7797 11546.49  920.426 12157.63  1338.05 10997.57  1268.12  121.177   6.8419  115.240   6.8208 5.936798 9.660997 
1 1 1   -1   -1   26 o   35.123   9.8273  1069.70  581.335  1104.79  1603.40  1064.39  623.778   41.462   16.298   35.118   10.295 6.344086 19.27738 
1 1 1   -1    0    1 o  146.302   6.8865 17392.41  1632.70 20422.70  2309.22 14363.36  2308.75  158.119   9.0497  132.238   10.870 25.88066 14.14397 
1 1 1   -1    0    2 o  307.992   8.6955 77208.77  4340.00 80978.12  6138.01 73440.21  6137.38  314.772   12.033  299.630   12.640 15.14130 17.45164 
1 1 1   -1    0    3 o  158.363   5.1646 20353.05  1325.42 21516.30  1874.90 19190.99  1873.94  162.710   7.1106  153.638   7.5266 9.071472 10.35428 
1 1 1   -1    0    4 o  304.944   11.415 75935.48  5640.97 94117.07  7983.65 57809.47  7971.44  338.675   14.547  263.711   18.776 74.96472 23.75154 
1 1 1   -1    0    5 o  479.799   12.931 188493.00 10053.84 183795.20 14218.11 193191.09 14218.45  471.152   18.622  483.301   18.154 -12.14926 26.00679 
1 1 1   -1    0    6 o  148.855   4.9576 17987.08  1195.90 18409.39  1691.64 17565.15  1690.87  150.458   6.9380  146.955   7.1002 3.503082 9.927202 
1 1 1   -1    0    7 o   69.347   5.0191  3926.77  560.229  3926.18  789.003  3927.37  795.606   69.067   7.1531   69.069   7.2147 -0.1937866E-02 10.15963 
1 1 1   -1    0    8 o  133.593   4.5328 14497.61  981.314 14216.16  1388.14 14778.77  1387.44  132.114   6.4838  134.717   6.3553 -2.602554 9.079033 
1 1 1   -1    0    9 o  298.378   8.6110 72699.10  4163.67 72928.76  5888.75 72469.51  5887.90  297.690   12.207  296.738   12.244 0.9528198 17.28952 
1 1 1   -1    0   10 o  287.167   11.887 67508.44  5531.84 60145.40  7825.54 74862.66  7820.86  268.697   18.077  300.718   16.107 -32.02097 24.21203 
1 1 1   -1    0   11 o   61.398   5.1739  3080.67  509.997  2461.69  729.509  3672.37  713.254   54.357   8.5652   66.911   6.6667 -12.55390 10.85391 
1 1 1   -1    0   12 f  388.588   10.942 123126.60  6890.26 122934.60  9745.29 123318.50  9743.29  387.046   15.537  387.659   15.510 -0.6125488 21.95348 
1 1 1   -1    0   13 o  170.926   7.8628 23756.83  2177.92 27193.76  3077.22 20307.29  3082.86  182.329   10.458  157.177   12.199 25.15239 16.06845 
1 1 1   -1    0   14 o   54.283   5.7318  2419.29  496.591   0.0000   0.0000  2419.29  496.591  ?   ?    54.283   5.7318 0.000000 5.731828 
1 1 1   -1    0   15 o   67.394   5.0543  3708.51  547.980   0.0000   0.0000  3708.51  547.980  ?   ?    67.394   5.0543 0.000000 5.054281 
1 1 1   -1    0   16 o   90.178   8.4890  6698.82  1225.96  6698.82  1225.96   0.0000   0.0000   90.178   8.4890  ?   ?  0.000000 8.489037 
1 1 1   -1    0   17 o  223.216   9.6816 40919.79  3502.10 40919.79  3502.10   0.0000   0.0000  223.216   9.6816  ?   ?  0.000000 9.681599 
1 1 1   -1    0   18 o   93.681   5.8321  7182.80  880.998  6955.95  1221.59  7428.68  1271.77   91.710   8.3099   94.786   8.3654 -3.076118 11.79129 
1 1 1   -1    0   19 o  100.438   6.1056  8266.62  989.041  8902.85  1377.47  7589.56  1420.97  103.775   8.2593   95.501   9.2997 8.273895 12.43788 
1 1 1   -1    0   20 f   66.234   4.6929  3591.15  500.444  3582.57  608.556  3609.05  879.534   65.987   5.7484   65.661   8.4628 0.3259888 10.23049 
1 1 1   -1    0   21 f  125.058   6.8744 12872.93  1387.81 13511.43  2066.14 12348.04  1873.33  126.998   10.123  121.583   9.5857 5.415291 13.94168 
1 1 1   -1    0   22 o   93.091   6.5531  7122.56  982.273  7218.75  1565.51  7060.11  1261.49   92.679   10.615   92.228   8.5373 0.4512253 13.62216 
1 1 1   -1    0   23 o  157.435   6.5414 20319.42  1668.89 20106.65  3012.45 20413.63  2004.63  154.000   12.170  157.394   7.8594 -3.393906 14.48733 
1 1 1   -1    0   24 o  149.427   10.800 18879.13  2597.66 18879.13  2597.66   0.0000   0.0000  149.427   10.800  ?   ?  0.000000 10.80020 
1 1 1   -1    0   25 f   72.110   5.0440  4281.70  585.711  4498.58  871.859  4103.30  790.715   73.250   7.4485   70.047   7.0622 3.202850 10.26421 
1 1 1   -1    0   26 o   84.998   5.7659  5959.04  789.505  5996.30  1038.72  5908.08  1214.93   84.704   7.6498   83.545   9.1220 1.158905 11.90510 
1 1 1   -1    1    1 o  341.355   9.5390 94929.95  5276.75 95775.05  7462.50 94084.86  7462.42  341.950   13.467  338.887   13.588 3.063812 19.13114 
1 1 1   -1    1    2 o  180.887   5.6800 26563.45  1664.99 25515.29  2354.48 27611.92  2354.83  177.097   8.2040  184.257   7.8864 -7.160736 11.37987 
1 1 1   -1    1    3 o  130.576   4.4387 13831.35  939.244 14035.61  1328.44 13627.19  1328.14  131.460   6.2358  129.529   6.3273 1.931274 8.883707 
1 1 1   -1    1    4 o  117.049   8.7091 11212.64  1640.14   0.0000   0.0000 11212.64  1640.14  ?   ?   117.049   8.7091 0.000000 8.709125 
1 1 1   -1    1    5 o  335.652   9.2637 91810.17  5038.83 93201.79  7126.38 90418.86  7125.59  337.242   13.040  332.111   13.240 5.130798 18.58302 
1 1 1   -1    1    6 o  285.673   11.597 66863.68  5368.92 62017.70  7589.21 71718.84  7596.39  272.800   17.256  293.991   16.005 -21.19064 23.53570 
1 1 1   -1    1    7 o  120.134   6.2516 11777.53  1212.85 11873.04  1712.98 11681.51  1717.49  120.195   8.8568  119.198   8.9569 0.9976654 12.59644 
1 1 1   -1    1    8 o  149.368   5.0234 18133.14  1215.94 17678.16  1719.52 18588.21  1719.69  147.244   7.2063  151.009   7.0273 -3.765686 10.06551 
1 1 1   -1    1    9 o  112.798   4.2613 10327.59  778.941 10583.00  1102.06 10072.62  1101.11  113.930   5.9902  111.124   6.1384 2.806450 8.576836 
1 1 1   -1    1   10 o  290.281   11.808 68913.39  5554.60 71679.34  7863.15 66158.31  7847.66  294.298   16.555  282.456   17.227 11.84262 23.89211 
1 1 1   -1    1   11 o  483.664   13.332 191355.70 10449.56 193269.20 14778.93 189442.70 14776.88  483.796   18.851  478.892   19.041 4.904358 26.79372 
1 1 1   -1    1   12 o  195.856   8.6511 31208.79  2745.78 33374.91  3879.49 29034.55  3886.76  201.826   11.914  188.025   12.833 13.80099 17.51087 
1 1 1   -1    1   13 o  459.003   14.924 173003.30 11101.05 174217.09 13595.61 170575.20 19228.57  459.094   18.274  448.685   26.564 10.40894 32.24249 
1 1 1   -1    1   14 o  245.370   7.1738 48959.25  2852.50 50076.39  4038.54 47847.06  4029.56  247.723   10.060  242.110   10.270 5.613007 14.37660 
1 1 1   -1    1   16 o  126.631   9.3747 13200.33  1910.11   0.0000   0.0000 13200.33  1910.11  ?   ?   126.631   9.3747 0.000000 9.374706 
1 1 1   -1    1   17 o   95.420   8.2369  7510.38  1261.19  7510.38  1261.19   0.0000   0.0000   95.420   8.2369  ?   ?  0.000000 8.236888 
1 1 1   -1    1   18 o   85.073   7.9730  5987.84  1086.36  5987.84  1086.36   0.0000   0.0000   85.073   7.9730  ?   ?  0.000000 7.972987 
1 1 1   -1    1   19 o  120.284   5.3641 11796.63  1045.59 11628.41  1850.82 11875.48  1267.17  118.203   9.7492  120.335   6.5225 -2.131943 11.72989 
1 1 1   -1    1   20 o   71.059   5.7864  4153.43  660.530  4269.98  1000.90  4063.51  879.157   71.363   8.8444   69.828   7.9087 1.534653 11.86472 
1 1 1   -1    1   21 o   71.995   5.9744  4269.05  690.739  4128.21  1053.86  4375.13  914.584   69.916   9.5512   72.456   7.9181 -2.539764 12.40654 
1 1 1   -1    1   22 o   34.064   7.1583  986.101  382.595  623.026  569.914  1283.97  516.206   28.806   9.9942   38.765   8.4553 -9.959080 13.09108 
1 1 1   -1    1   23 o  134.607   7.4596 14981.49  1620.83 15984.76  2211.15 13816.32  2382.89  137.995   9.9546  127.415   11.670 10.58036 15.33912 
1 1 1   -1    1   24 o   34.115   6.9040  991.930  368.576  1078.11  556.120  924.423  492.203   35.318   9.5065   32.791   8.9929 2.527607 13.08610 
1 1 1   -1    1   25 o   45.980   7.6669  1805.67  551.151  2272.50  1474.79  1729.89  594.205   49.742   16.063   44.738   8.5070 5.004143 18.17635 
1 1 1   -1    1   26 o   54.509   8.9503  2545.51  763.154  1920.48  1778.86  2686.50  844.853   48.178   17.556   55.788   9.6972 -7.609840 20.05634 
1 1 1   -1    2    1 o  209.036   6.2993 35489.99  2133.89 34520.66  3017.65 36459.48  3017.89  205.902   9.0438  211.633   8.7996 -5.730789 12.61842 
1 1 1   -1    2    2 o  197.016   6.0229 31519.63  1922.93 31677.36  2719.39 31361.89  2719.48  197.295   8.5055  196.305   8.5486 0.9891815 12.05914 
1 1 1   -1    2    3 o  247.789   9.9879 50050.11  4010.64 58103.95  5674.95 42013.52  5668.87  266.397   13.145  225.538   15.606 40.85954 20.40489 
1 1 1   -1    2    4 o  232.013   9.7968 43884.59  3683.42 43324.63  5209.63 44444.34  5208.64  229.367   14.084  232.371   13.896 -3.004623 19.78512 
1 1 1   -1    2    5 o  187.854   6.7490 28691.92  2054.54 27771.79  2515.61 30535.14  3560.47  184.642   8.4073  192.844   11.444 -8.202423 14.20059 
1 1 1   -1    2    6 o   76.192   5.0345  4735.88  618.110  4105.66  868.987  5381.28  879.385   70.563   7.7256   81.036   6.7581 -10.47250 10.26439 
1 1 1   -1    2    7 o  103.675   3.9709  8726.04  667.143  8863.99  944.037  8588.42  942.931  104.242   5.6091  102.593   5.6940 1.648514 7.992702 
1 1 1   -1    2    8 o  145.542   4.8679 17210.23  1148.12 16665.04  1623.33 17755.91  1624.04  143.011   7.0046  147.642   6.7878 -4.631683 9.753901 
1 1 1   -1    2    9 o  468.514   27.657 189732.41 20904.94   0.0000   0.0000 189732.41 20904.94  ?   ?   468.514   27.657 0.000000 27.65668 
1 1 1   -1    2   10 o  114.718   4.2738 10674.98  794.514 10146.06  1123.11 11204.84  1124.11  111.598   6.2352  117.322   5.9318 -5.724052 8.606076 
1 1 1   -1    2   11 o  430.597   16.884 152547.09 11781.50 140672.91 16653.73 164443.70 16669.40  408.987   25.251  443.502   23.275 -34.51443 34.34130 
1 1 1   -1    2   12 o  440.780   17.647 160249.09 12604.96 167655.80 17822.16 152835.80 17830.05  446.465   24.729  425.406   25.989 21.05951 35.87407 
1 1 1   -1    2   13 o  296.835   9.9526 71848.98  4787.47 70317.74  8307.19 72610.45  5858.13  291.165   17.690  297.945   12.133 -6.780060 21.45079 
1 1 1   -1    2   14 o  195.092   6.8172 30949.54  2155.28 34671.48  3760.03 29128.19  2630.28  205.543   11.332  189.068   8.5848 16.47523 14.21678 
1 1 1   -1    2   15 o  158.320   7.5539 20427.79  1938.05 19788.16  2762.88 21047.38  2719.26  154.926   11.078  159.927   10.552 -5.001129 15.29892 
1 1 1   -1    2   16 o   63.498   5.5370  3305.19  564.060   0.0000   0.0000  3305.19  564.060  ?   ?    63.498   5.5370 0.000000 5.537034 
1 1 1   -1    2   18 f  131.715   5.6122 14150.88  1197.91 14590.83  1468.57 13276.15  2070.76  133.368   6.8178  126.233   10.210 7.135193 12.27729 
1 1 1   -1    2   19 o  201.479   13.312 34379.81  4321.80 34379.81  4321.80   0.0000   0.0000  201.479   13.312  ?   ?  0.000000 13.31169 
1 1 1   -1    2   20 o   57.881   6.2932  2776.15  580.776  2823.87  954.336  2748.07  731.913   57.274   10.675   57.167   8.1296 0.1072998 13.41809 
1 1 1   -1    2   21 o  114.531   6.5520 10779.66  1211.00   0.0000   0.0000 10779.66  1211.00  ?   ?   114.531   6.5520 0.000000 6.551976 
1 1 1   -1    2   22 o  118.753   6.9779 11601.26  1336.94 10053.54  1773.39 13639.14  2034.92  109.599   10.098  127.860   9.8982 -18.26076 14.14042 
1 1 1   -1    2   23 o   62.519   5.8772  3233.19  588.456  3127.51  673.775  3572.99  1208.19   61.240   6.9101   63.839   12.122 -2.598175 13.95329 
1 1 1   -1    2   24 o   94.602   5.0486  7344.61  771.177  7154.37  1109.08  7522.68  1073.03   92.678   7.4476   95.194   7.0050 -2.516449 10.22426 
1 1 1   -1    2   25 o   85.657   7.6779  6165.57  1054.45  6078.67  1978.12  6200.06  1246.29   80.790   15.675   85.264   9.1636 -4.474228 18.15669 
1 1 1   -1    2   26 o   27.416   8.7037  622.280  434.417  452.829  640.411  766.712  591.247   27.152   10.402   30.665   10.186 -3.513500 14.55871 
1 1 1   -1    3    1 o  381.766   10.476 118874.60  6480.89 120096.30  9165.41 117653.00  9165.32  382.475   14.787  378.512   14.942 3.962555 21.02225 
1 1 1   -1    3    2 o  467.741   18.283 180865.00 13858.49 196537.00 19601.10 165200.09 19596.64  482.753   25.142  440.740   27.576 42.01321 37.31720 
1 1 1   -1    3    3 o  369.523   10.402 111421.00  6229.23 110134.10  8809.40 112708.00  8809.51  366.053   14.851  370.367   14.678 -4.313538 20.88021 
1 1 1   -1    3    4 o  381.321   12.395 119178.20  7659.56 118625.80  9380.62 120283.20 13267.82  379.320   15.261  378.066   21.748 1.254730 26.56766 
1 1 1   -1    3    5 o  215.770   9.1598 38020.53  3202.83 35782.16  4526.08 40265.65  4532.91  207.956   13.504  220.901   12.716 -12.94522 18.54874 
1 1 1   -1    3    6 o   84.255   3.6937  5761.39  504.327  6081.70  713.961  5442.40  712.493   86.349   5.1252   81.635   5.4165 4.714600 7.456967 
1 1 1   -1    3    7 o  114.401   4.2414 10627.71  786.317 10841.16  1112.50 10414.62  1111.54  115.266   5.9763  112.953   6.0951 2.312775 8.536200 
1 1 1   -1    3    8 o  199.590   8.4717 32502.31  2740.11 36893.70  3883.28 28147.73  3866.98  211.773   11.357  184.439   13.022 27.33414 17.27831 
1 1 1   -1    3    9 f  196.869   12.381 31854.58  3929.68 31854.58  3929.68   0.0000   0.0000  196.869   12.381  ?   ?  0.000000 12.38059 
1 1 1   -1    3   10 o  227.562   6.8688 42068.86  2533.01 42023.77  3582.14 42113.95  3582.28  227.141   9.7318  227.385   9.7217 -0.2447968 13.75566 
1 1 1   -1    3   11 o  588.802   23.291 289461.50 22223.29 279540.00 31421.23 299392.09 31435.72  568.082   34.292  589.307   33.051 -21.22461 47.62687 
1 1 1   -1    3   12 o  222.128   6.6556 40087.98  2395.76 41407.16  3390.95 38773.20  3385.30  225.463   9.2809  218.137   9.5766 7.326080 13.33591 
1 1 1   -1    3   13 o  132.352   4.7629 14216.17  1021.55 14646.91  1451.20 13793.07  1438.26  134.238   6.6711  130.077   6.8472 4.160904 9.559661 
1 1 1   -1    3   14 f  148.935   7.2977 18057.45  1761.33 17219.18  2514.28 18865.23  2468.15  144.644   10.804  151.578   10.106 -6.933319 14.79412 
1 1 1   -1    3   15 o   92.511   3.9331  6947.27  589.641  7375.11  842.331  6536.18  825.674   95.078   5.4903   89.460   5.7254 5.617897 7.932505 
1 1 1   -1    3   16 o  162.951   11.065 22019.81  2904.67   0.0000   0.0000 22019.81  2904.67  ?   ?   162.951   11.065 0.000000 11.06538 
1 1 1   -1    3   18 o   76.089   5.7318  4751.62  701.558   0.0000   0.0000  4751.62  701.558  ?   ?    76.089   5.7318 0.000000 5.731765 
1 1 1   -1    3   19 o  190.056   8.7330 29846.46  2689.68 31880.49  3785.23 27772.04  3822.61  194.385   12.076  180.720   13.143 13.66469 17.84828 
1 1 1   -1    3   20 o   62.022   10.282  3291.62  997.180  3291.62  997.180   0.0000   0.0000   62.022   10.282  ?   ?  0.000000 10.28154 
1 1 1   -1    3   21 o  142.833   7.1173 16734.27  1647.41 17841.82  2340.81 15647.33  2318.93  146.331   9.9301  136.752   10.545 9.578506 14.48486 
1 1 1   -1    3   22 o  205.671   9.2819 35131.26  3093.62 34351.25  4316.68 35954.92  4435.85  200.394   13.369  204.989   13.428 -4.594879 18.94830 
1 1 1   -1    3   23 o   41.252   6.7670  1436.81  436.687  1491.36  631.783  1386.90  604.271   41.416   9.6005   39.948   9.4772 1.468487 13.49027 
1 1 1   -1    3   24 o   85.942   6.9320  6158.43  957.216  6719.76  1247.19  5353.83  1493.19   89.074   8.7533   77.814   12.246 11.26054 15.05281 
1 1 1   -1    3   25 o  114.603   9.8896 11188.78  1818.69   0.0000   0.0000 11188.78  1818.69  ?   ?   114.603   9.8896 0.000000 9.889647 
1 1 1   -1    4    1 o  208.488   8.7637 35397.84  2960.92 39434.64  4189.84 31370.54  4184.92  219.293   11.834  195.194   13.310 24.09830 17.80968 
1 1 1   -1    4    2 o  241.362   7.0547 47369.35  2759.32 47973.95  3902.40 46764.83  3902.12  242.479   9.9312  239.382   10.059 3.096741 14.13550 
1 1 1   -1    4    3 o  375.451   10.532 115247.40  6408.22 114949.70  9062.59 115545.20  9062.58  373.263   14.982  374.246   14.943 -0.9831543 21.16051 
1 1 1   -1    4    4 o   39.419   4.2998  1276.23  270.212  722.631  374.281  1878.89  390.510   29.263   7.7645   47.822   5.1186 -18.55891 9.299809 
1 1 1   -1    4    5 o  200.374   6.1008 32678.88  1981.01 32221.57  2801.51 33136.23  2801.63  198.505   8.7089  201.328   8.5872 -2.823227 12.23050 
1 1 1   -1    4    6 o  142.342   5.5874 16480.63  1288.84 16448.07  1577.87 16545.91  2234.14  142.063   6.8538  141.734   9.7870 0.3290863 11.94820 
1 1 1   -1    4    7 o  141.246   6.7971 16242.54  1555.81 17098.74  2205.51 15394.47  2195.02  144.294   9.4849  136.783   9.9713 7.510788 13.76191 
1 1 1   -1    4    8 o   88.250   5.4419  6348.18  774.459  6801.95  1101.84  5905.11  1088.78   91.123   7.5291   84.793   8.0188 6.329880 10.99944 
1 1 1   -1    4    9 o   40.934   4.2874  1374.00  280.188  1248.93  491.329  1434.27  341.085   38.465   8.1363   41.725   5.1539 -3.260326 9.631336 
1 1 1   -1    4   10 o  220.811   9.0723 39688.14  3246.34 34105.09  4578.71 45331.69  4603.44  203.592   13.962  235.263   12.116 -31.67087 18.48618 
1 1 1   -1    4   11 o  148.533   4.9655 17902.51  1195.20 18240.94  1691.28 17564.89  1689.26  149.822   6.9660  147.012   7.0907 2.810318 9.939959 
1 1 1   -1    4   12 o  330.466   9.3493 89009.48  5006.81 87684.79  7080.91 90334.02  7080.50  326.999   13.362  331.961   13.162 -4.961914 18.75615 
1 1 1   -1    4   13 o  221.306   9.5757 39976.46  3434.14 39026.34  4871.16 40915.32  4842.18  217.358   13.902  222.701   13.481 -5.342773 19.36489 
1 1 1   -1    4   14 o  153.936   7.3907 19311.80  1843.67 19190.70  2632.04 19428.45  2583.32  152.608   10.711  153.617   10.439 -1.009720 14.95650 
1 1 1   -1    4   15 f   68.988   3.7030  3874.80  412.466  4125.42  589.272  3634.07  577.535   71.037   5.1539   66.619   5.3960 4.418755 7.461913 
1 1 1   -1    4   16 o  163.222   10.982 22153.37  2887.96 22153.37  2887.96   0.0000   0.0000  163.222   10.982  ?   ?  0.000000 10.98219 
1 1 1   -1    4   17 o  165.120   6.2306 22279.78  1667.18 20880.70  2865.87 22995.45  2049.71  157.976   11.269  167.418   7.5550 -9.442245 13.56677 
1 1 1   -1    4   18 o  177.505   6.7122 25805.99  1930.77 25840.80  3389.43 25789.27  2349.19  175.204   12.010  176.985   8.1908 -1.780090 14.53745 
1 1 1   -1    4   19 o   63.760   7.9712  3403.82  805.619   0.0000   0.0000  3403.82  805.619  ?   ?    63.760   7.9712 0.000000 7.971174 
1 1 1   -1    4   20 o   53.905   5.9667  2406.44  512.478  1945.31  645.777  3190.84  842.251   47.797   8.6561   61.529   8.6888 -13.73233 12.26472 
1 1 1   -1    4   21 o  170.457   11.683 24446.29  3207.61 24446.29  3207.61   0.0000   0.0000  170.457   11.683  ?   ?  0.000000 11.68257 
1 1 1   -1    4   22 o  111.410   5.3923 10162.07  973.545 10700.85  1230.79  9261.53  1591.21  113.819   6.7025  104.856   9.4665 8.963051 11.59900 
1 1 1   -1    4   23 o   83.707   6.1151  5789.98  823.763  5293.77  1685.16  5945.79  944.275   76.957   14.029   84.595   6.9495 -7.637619 15.65626 
1 1 1   -1    4   24 o   53.817   8.8469  2502.63  744.741  3347.53  1514.48  2233.16  855.297   59.359   15.556   50.055   10.857 9.303841 18.96999 
1 1 1   -1    4   25 o   79.029   7.0775  5215.64  896.812  6922.83  2206.18  4877.70  981.570   86.260   16.382   76.060   8.0876 10.19946 18.26928 
1 1 1   -1    5    1 o  306.437   8.7362 76586.84  4338.29 77960.87  6135.60 75213.11  6134.95  308.191   12.285  302.640   12.509 5.551331 17.53293 
1 1 1   -1    5    2 o  190.188   8.4014 29508.96  2589.33 32406.61  3661.38 26609.75  3662.37  198.416   11.436  179.400   12.679 19.01587 17.07427 
1 1 1   -1    5    3 f  235.582   14.375 46208.85  5461.66   0.0000   0.0000 46208.85  5461.66  ?   ?   235.582   14.375 0.000000 14.37508 
1 1 1   -1    5    4 o   86.015   3.7589  6005.60  523.953  5833.74  740.787  6177.63  741.175   84.520   5.4374   87.004   5.2818 -2.484154 7.580399 
1 1 1   -1    5    5 o  121.091   4.3101 11907.99  845.782 12078.60  1196.42 11737.55  1195.81  121.821   6.0605  119.922   6.1743 1.898903 8.651648 
1 1 1   -1    5    6 o  254.838   15.369 54052.15  6317.43 54052.15  6317.43   0.0000   0.0000  254.838   15.369  ?   ?  0.000000 15.36942 
1 1 1   -1    5    7 o  181.414   7.9253 26792.50  2329.94 29668.09  3302.71 23943.48  3287.41  190.230   10.758  170.580   11.968 19.64938 16.09238 
1 1 1   -1    5    8 o  334.401   9.5522 91100.41  5176.37 90134.83  7319.86 92066.33  7321.12  331.697   13.618  335.270   13.475 -3.573456 19.15770 
1 1 1   -1    5    9 o  167.275   7.6950 22747.14  2085.91 23230.16  2942.50 22259.22  2957.40  168.426   10.838  164.804   11.139 3.621567 15.54175 
1 1 1   -1    5   10 o  102.526   4.0749  8525.60  677.030  8924.94  957.848  8126.90  957.082  104.699   5.6666   99.868   5.9406 4.830383 8.209774 
1 1 1   -1    5   11 o  204.229   6.3161 33884.77  2090.36 32457.85  2954.30 35315.39  2958.14  199.596   9.1337  208.242   8.7658 -8.645859 12.65955 
1 1 1   -1    5   12 o  365.535   14.782 110087.20  8756.37 109796.40 12394.13 110377.10 12372.64  361.311   21.262  362.329   21.164 -1.017822 29.99949 
1 1 1   -1    5   13 o  122.774   6.6475 12301.89  1317.64 11557.25  1891.12 13004.46  1836.91  118.451   9.9440  125.862   9.0669 -7.410767 13.45704 
1 1 1   -1    5   14 o  162.344   5.2195 21430.59  1373.15 21219.80  1943.76 21640.58  1940.10  161.250   7.4385  162.855   7.3514 -1.604477 10.45819 
1 1 1   -1    5   15 o  193.991   8.6090 30873.63  2706.40 30055.79  3808.18 31708.20  3846.97  189.755   12.453  195.019   12.235 -5.264053 17.45769 
1 1 1   -1    5   16 o   14.461   5.4691  121.968  175.607   88.304  246.802  156.488  249.919   15.657   6.3140   16.915   6.4938 -1.257405 9.057401 
1 1 1   -1    5   17 o  197.485   8.7839 32174.77  2811.12 33656.61  4014.17 30748.65  3937.98  199.844   12.457  190.771   12.812 9.072372 17.86999 
1 1 1   -1    5   19 o   45.315   5.5585  1704.37  399.628  1664.56  477.538  1797.41  730.004   44.507   6.8400   45.522   10.154 -1.015324 12.24293 
1 1 1   -1    5   20 o  133.230   10.738 14896.94  2298.78   0.0000   0.0000 14896.94  2298.78  ?   ?   133.230   10.738 0.000000 10.73845 
1 1 1   -1    5   21 o  157.969   6.4026 20468.48  1639.01 22632.87  2811.96 19354.80  2017.08  164.058   10.634  152.823   8.1744 11.23517 13.41289 
1 1 1   -1    5   22 o  148.814   7.7887 18419.08  1871.77 18419.08  1871.77   0.0000   0.0000  148.814   7.7887  ?   ?  0.000000 7.788690 
1 1 1   -1    5   23 o   81.212   7.4165  5527.78  965.289  5054.38  1677.33  5762.20  1180.34   74.356   14.441   82.303   8.9963 -7.947029 17.01383 
1 1 1   -1    5   24 o   31.009   8.0804  834.401  410.154  888.904  575.701  778.223  584.489   32.239   9.9888   30.681   10.125 1.558216 14.22262 
1 1 1   -1    6    1 o  103.086   5.6733  8669.82  944.088  7302.86  1331.16 10053.25  1339.16   94.091   8.8336  110.763   7.5050 -16.67134 11.59132 
1 1 1   -1    6    2 o  134.728   6.6424 14790.62  1450.24 15180.08  2049.97 14400.40  2051.93  135.802   9.3724  132.190   9.6453 3.611771 13.44892 
1 1 1   -1    6    3 o  134.794   4.6654 14761.64  1019.09 15508.45  1441.90 14016.25  1440.53  137.994   6.4479  130.975   6.8105 7.019104 9.378607 
1 1 1   -1    6    4 o  140.692   4.8389 16079.89  1103.24 16380.28  1560.32 15779.60  1560.10  141.823   6.7891  139.185   6.9168 2.638031 9.691968 
1 1 1   -1    6    5 o  151.946   7.0730 18790.95  1741.61 20161.91  2468.51 17432.13  2457.55  156.779   9.7645  145.595   10.486 11.18462 14.32851 
1 1 1   -1    6    6 o  111.119   5.9505 10058.03  1067.63 10775.60  1516.66  9353.20  1503.14  114.760   8.2095  106.799   8.7623 7.960609 12.00725 
1 1 1   -1    6    7 o  273.306   7.8980 60746.29  3498.02 60590.99  4947.03 60901.57  4946.87  272.450   11.205  273.153   11.176 -0.7025757 15.82525 
1 1 1   -1    6    8 o  495.341   19.673 203172.50 15792.05 201831.30 22327.62 204515.09 22339.05  487.358   28.394  490.744   28.209 -3.386414 40.02428 
1 1 1   -1    6    9 o  183.392   5.7632 27305.92  1712.78 27387.30  2422.50 27224.58  2421.98  183.482   8.1473  182.934   8.1700 0.5479279 11.53808 
1 1 1   -1    6   10 o  134.723   5.6183 14737.13  1226.59 14994.62  1495.43 14207.74  2144.24  135.658   6.8242  131.590   10.133 4.067123 12.21686 
1 1 1   -1    6   11 o  217.663   6.5735 38514.57  2318.65 37711.51  3277.23 39319.44  3280.91  215.013   9.4056  219.577   9.2204 -4.564651 13.17122 
1 1 1   -1    6   12 o  199.894   8.6214 32602.96  2792.76 35714.01  3968.80 29551.52  3930.59  208.259   11.808  189.077   12.905 19.18199 17.49232 
1 1 1   -1    6   13 o  249.184   7.5126 50664.74  3033.64 50074.95  4289.05 51255.18  4291.40  246.838   10.722  249.769   10.602 -2.931168 15.07915 
1 1 1   -1    6   14 f   60.849   5.7741  3042.71  562.546  3140.36  747.149  2914.90  854.794   61.506   7.6622   58.894   9.2623 2.612080 12.02079 
1 1 1   -1    6   15 o   26.737   5.5427  604.242  232.270  678.558  335.389  535.750  321.979   28.258   7.2793   25.335   7.3875 2.923433 10.37130 
1 1 1   -1    6   16 o  130.456   4.8108 13864.73  1017.04 13824.60  1439.35 13904.75  1437.27  129.727   6.8711  130.111   6.8406 -0.3840485 9.695690 
1 1 1   -1    6   17 o  207.803   9.3626 35791.32  3152.86 34581.77  4489.98 36967.88  4428.31  201.194   13.856  208.561   13.170 -7.366699 19.11624 
1 1 1   -1    6   18 o   65.929   4.1290  3554.51  438.919  3580.24  625.071  3529.49  616.468   65.852   5.9206   65.388   5.8806 0.4639053 8.344801 
1 1 1   -1    6   19 o  136.199   7.1907 15295.08  1581.47 15508.38  2182.76 15059.40  2294.48  136.078   9.9677  133.766   10.674 2.311646 14.60416 
1 1 1   -1    6   20 f  184.711   8.4293 28172.05  2523.13 25764.23  3486.59 30819.43  3655.92  174.356   12.421  191.124   11.862 -16.76837 17.17551 
1 1 1   -1    6   21 o   29.266   9.8074  684.972  547.893   0.0000   0.0000  684.972  547.893  ?   ?    29.266   9.8074 0.000000 9.807351 
1 1 1   -1    6   22 o  170.343   12.014 25045.51  3295.16   0.0000   0.0000 25045.51  3295.16  ?   ?   170.343   12.014 0.000000 12.01405 
1 1 1   -1    6   23 o   82.505   13.732  6230.02  1771.48  6230.02  1771.48   0.0000   0.0000   82.505   13.732  ?   ?  0.000000 13.73216 
1 1 1   -1    6   24 f  121.703   10.012 12664.84  1957.18 12664.84  1957.18   0.0000   0.0000  121.703   10.012  ?   ?  0.000000 10.01248 
1 1 1   -1    7    1 o  185.681   5.7631 28039.79  1734.13 28953.94  2453.00 27126.48  2451.86  188.355   8.0365  182.270   8.3009 6.084717 11.55378 
1 1 1   -1    7    2 o  118.181   5.0382 11346.56  964.888 11335.21  1180.80 11369.37  1673.92  117.881   6.2031  117.655   8.8441 0.2258759 10.80263 
1 1 1   -1    7    3 o   64.542   3.5167  3389.01  366.435  3345.53  518.464  3432.40  517.972   63.987   5.0408   64.826   4.9685 -0.8382149 7.077806 
1 1 1   -1    7    4 o  296.501   12.141 72011.84  5833.52 71889.14  8253.68 72134.33  8246.02  294.100   17.395  294.622   17.348 -0.5224915 24.56708 
1 1 1   -1    7    5 o  171.406   7.5128 23889.65  2086.81 27437.34  2959.86 20383.15  2942.62  183.174   10.009  157.526   11.609 25.64844 15.32820 
1 1 1   -1    7    6 o   92.788   3.8781  6981.97  583.131  7216.56  824.623  6747.31  824.722   94.139   5.4285   90.999   5.6201 3.139557 7.813680 
1 1 1   -1    7    7 o   92.823   5.5757  7018.95  834.819  5768.81  1165.16  8337.69  1196.70   83.748   8.7128  101.016   7.3610 -17.26809 11.40600 
1 1 1   -1    7    8 o  545.044   15.235 244152.59 13456.00 244939.20 19030.10 243366.09 19029.23  542.024   21.665  540.231   21.736 1.793152 30.68964 
1 1 1   -1    7    9 o  324.826   9.2238 85983.16  4855.29 85050.65  6866.33 86915.73  6866.49  322.112   13.154  325.665   13.011 -3.553345 18.50176 
1 1 1   -1    7   10 f   41.724   4.6087  1430.04  306.414  1386.21  441.094  1470.92  425.972   40.725   6.9319   42.057   6.4564 -1.331730 9.472914 
1 1 1   -1    7   11 o  158.978   10.820 20797.37  2770.92 20797.37  2770.92   0.0000   0.0000  158.978   10.820  ?   ?  0.000000 10.81990 
1 1 1   -1    7   12 o   81.009   3.9066  5327.34  512.854  5112.20  718.288  5551.07  732.491   79.077   5.6422   82.433   5.5151 -3.355927 7.889945 
1 1 1   -1    7   13 o   51.463   6.0455  2187.37  494.574  2597.02  646.527  1609.48  767.895   55.918   7.3097   43.335   10.935 12.58343 13.15305 
1 1 1   -1    7   14 o  183.589   5.8962 27498.29  1754.18 27035.85  2478.96 27962.08  2482.61  181.389   8.4334  184.510   8.3030 -3.120407 11.83477 
1 1 1   -1    7   15 o   79.483   4.0968  5152.63  525.893  5055.33  746.197  5248.65  741.277   78.449   5.9131   79.971   5.7585 -1.521690 8.253788 
1 1 1   -1    7   16 o  166.408   11.322 23268.38  3035.01   0.0000   0.0000 23268.38  3035.01  ?   ?   166.408   11.322 0.000000 11.32190 
1 1 1   -1    7   17 o   93.711   6.1088  7226.49  922.620  7834.09  1379.66  6734.96  1240.91   96.782   8.8963   89.763   8.6374 7.018898 12.39954 
1 1 1   -1    7   18 o  122.309   4.8158 12211.04  954.517 11859.04  1347.14 12565.93  1352.66  119.860   6.9656  123.449   6.7876 -3.588310 9.725796 
1 1 1   -1    7   20 o  130.418   5.1702 13911.34  1092.70 13296.27  1555.60 14510.40  1535.23  126.599   7.6179  132.441   7.1799 -5.842148 10.46825 
1 1 1   -1    7   21 o   58.697   5.8768  2858.27  551.491  2776.01  698.089  2994.84  899.504   57.362   7.7046   58.963   9.7550 -1.600300 12.43065 
1 1 1   -1    7   22 o  155.539   8.2483 20394.10  2071.59 20846.64  3099.32 20028.65  2785.13  153.411   12.577  151.474   11.430 1.936249 16.99545 
1 1 1   -1    7   23 o   54.687   14.565  2784.48  1313.79   0.0000   0.0000  2784.48  1313.79  ?   ?    54.687   14.565 0.000000 14.56455 
1 1 1   -1    8    1 o  113.955   6.1095 10580.73  1124.11 10580.73  1124.11   0.0000   0.0000  113.955   6.1095  ?   ?  0.000000 6.109475 
1 1 1   -1    8    2 o  187.545   8.3410 28631.64  2535.01 27219.84  3588.10 30038.63  3582.00  181.981   12.238  191.343   11.607 -9.362015 16.86688 
1 1 1   -1    8    3 f  316.972   18.509 83354.90  9466.23   0.0000   0.0000 83354.90  9466.23  ?   ?   316.972   18.509 0.000000 18.50938 
1 1 1   -1    8    4 o  351.979   9.9154 100942.10  5655.63 101782.60  7998.65 100101.70  7997.90  352.471   14.004  349.516   14.121 2.954803 19.88692 
1 1 1   -1    8    5 o  446.060   14.420 163122.09 10423.72 162118.30 18052.04 163624.20 12767.24  438.610   25.508  445.436   17.687 -6.825928 31.03986 
1 1 1   -1    8    6 o  127.671   6.6237 13276.98  1365.69 14721.03  1925.42 11814.94  1937.38  134.182   8.9054  119.979   10.057 14.20237 13.43328 
1 1 1   -1    8    7 o  235.825   7.1006 45206.98  2713.57 46211.34  3839.00 44204.14  3836.14  238.061   9.9511  232.802   10.168 5.259888 14.22749 
1 1 1   -1    8    8 o  279.098   8.1861 63413.19  3702.44 63432.25  5236.26 63394.13  5235.81  278.482   11.603  278.398   11.605 0.8422852E-01 16.41082 
1 1 1   -1    8    9 o  244.559   10.264 48870.98  4067.94 50097.25  5767.95 47657.41  5738.04  246.170   14.523  239.980   14.827 6.190384 20.75503 
1 1 1   -1    8   10 o  124.331   6.5260 12612.02  1310.28 12863.46  1876.00 12372.53  1830.85  125.127   9.3185  122.711   9.2754 2.416115 13.14791 
1 1 1   -1    8   11 o  198.890   6.2021 32207.44  1998.96 31358.34  2826.08 33057.59  2827.83  195.748   8.9090  201.032   8.6802 -5.284210 12.43856 
1 1 1   -1    8   12 o  110.632   6.3866 10013.96  1140.14 10901.11  1592.52  9081.10  1633.04  115.006   8.6074  104.649   9.7414 10.35660 12.99931 
1 1 1   -1    8   13 o  109.581   4.3246  9765.96  767.956  9561.88  1085.46  9970.48  1086.65  108.040   6.2261  110.355   6.1000 -2.315529 8.716333 
1 1 1   -1    8   14 f  138.067   4.9806 15536.20  1114.36 14986.40  1572.34 16091.06  1579.57  134.986   7.2140  140.123   6.9562 -5.137466 10.02152 
1 1 1   -1    8   15 o   43.703   6.3805  1595.53  438.557  1127.57  667.113  1951.69  581.992   36.408   10.639   48.137   7.7218 -11.72911 13.14570 
1 1 1   -1    8   16 o   67.514   5.9609  3761.09  645.474  4097.20  996.255  3517.92  847.383   69.719   9.0301   64.735   8.2664 4.983978 12.24240 
1 1 1   -1    8   17 o  156.357   6.1752 20061.08  1564.68 20075.83  2675.45 20053.41  1928.94  154.113   10.781  155.809   7.6396 -1.696060 13.21316 
1 1 1   -1    8   18 o  149.403   7.6849 18427.37  1854.30 18940.14  2561.42 17862.71  2687.89  150.240   10.588  145.439   11.498 4.801697 15.63080 
1 1 1   -1    8   19 o  197.273   7.8303 32155.17  2503.24 29090.00  4417.11 33605.34  3038.23  182.432   15.076  200.855   9.3343 -18.42290 17.73188 
1 1 1   -1    8   20 o   34.171   9.2533  1013.80  525.021  1194.18  1281.75  977.435  575.516   39.909   14.840   33.682   9.8926 6.226784 17.83541 
1 1 1   -1    8   21 o  104.132   7.4903  9073.90  1255.54  8085.14  1990.15  9727.60  1618.20   95.139   13.270  106.862   9.4416 -11.72263 16.28575 
1 1 1   -1    8   22 o   32.314   8.1737  912.723  428.327  896.678  595.316  929.943  616.745   32.294   10.182   32.849   10.364 -0.5558243 14.52913 
1 1 1   -1    9    1 o  200.813   12.533 33082.84  4058.02 33082.84  4058.02   0.0000   0.0000  200.813   12.533  ?   ?  0.000000 12.53257 
1 1 1   -1    9    2 o  320.522   18.693 85126.30  9667.17 85126.30  9667.17   0.0000   0.0000  320.522   18.693  ?   ?  0.000000 18.69277 
1 1 1   -1    9    3 o  203.675   7.1625 33710.45  2364.07 34793.73  2898.68 31558.62  4085.40  206.784   8.6502  196.011   12.934 10.77333 15.56036 
1 1 1   -1    9    4 o  288.636   11.878 68068.21  5555.79 75511.68  7856.24 60621.60  7857.90  302.559   16.081  270.366   18.038 32.19336 24.16572 
1 1 1   -1    9    5 o  592.216   23.766 294262.31 22808.51 309254.41 32253.34 279265.19 32258.86  596.366   33.510  564.358   35.453 32.00842 48.78316 
1 1 1   -1    9    6 o   81.986   4.7921  5473.36  633.914  5562.57  796.971  5319.71  1045.92   82.539   5.9994   80.442   8.1352 2.097031 10.10815 
1 1 1   -1    9    7 o  292.688   8.5345 69792.47  4048.01 69122.20  5724.43 70462.88  5725.06  290.465   12.161  293.299   12.045 -2.834045 17.11680 
1 1 1   -1    9    8 o  104.204   6.1140  8856.76  1027.92  8993.69  1484.84  8730.75  1424.44  104.637   8.8394  103.123   8.6023 1.513992 12.33428 
1 1 1   -1    9    9 o  190.234   8.3511 29541.07  2574.46 31529.95  3663.69 27601.07  3618.39  195.529   11.615  182.702   12.293 12.82686 16.91186 
1 1 1   -1    9   10 o  222.336   6.6829 40293.71  2407.86 40946.16  3406.20 39642.00  3404.25  223.477   9.4055  219.848   9.5553 3.629105 13.40770 
1 1 1   -1    9   11 o  213.205   9.3574 37366.96  3233.03 37642.91  4554.85 37086.79  4589.73  212.058   13.322  210.372   13.535 1.686096 18.99144 
1 1 1   -1    9   12 o  161.587   5.4235 21284.03  1420.19 21138.77  2008.36 21429.31  2008.53  160.542   7.7197  161.654   7.6672 -1.112747 10.88019 
1 1 1   -1    9   13 f  195.671   6.0985 31300.08  1933.79 31304.33  2734.06 31295.82  2735.53  194.809   8.6605  194.781   8.6664 0.2885437E-01 12.25196 
1 1 1   -1    9   14 o  242.665   10.630 49116.40  4180.01 45497.09  5927.35 52697.08  5895.63  228.935   16.079  247.739   14.752 -18.80405 21.82088 
1 1 1   -1    9   16 o  106.757   4.5587  9300.30  788.675  9085.09  1095.57  9531.79  1136.26  104.948   6.4734  107.483   6.5548 -2.534454 9.212547 
1 1 1   -1    9   17 o   67.513   7.1482  3787.21  770.164  3551.64  969.625  4189.86  1267.68   64.734   9.5281   69.742   11.626 -5.008705 15.03141 
1 1 1   -1    9   18 o  207.829   6.7516 35493.96  2273.89 35541.71  3221.60 35446.56  3209.95  206.482   9.6280  206.219   9.6054 0.2630157 13.60003 
1 1 1   -1    9   19 o  170.864   6.0179 24029.43  1666.29 24167.56  2366.40 23893.58  2346.70  169.768   8.6300  168.816   8.6066 0.9521942 12.18814 
1 1 1   -1    9   20 o  115.146   7.4468 11067.31  1382.10 10821.97  2161.86 11236.90  1797.39  111.190   12.198  114.846   9.7497 -3.656006 15.61580 
1 1 1   -1    9   21 f   25.550   8.4969  531.925  411.372  544.502  592.726  520.237  571.394   27.437   10.113   26.910   9.9280 0.5274010 14.17204 
1 1 1   -1    9   22 o  139.628   8.1000 16403.45  1824.92 15353.26  2370.31 17932.04  2859.68  132.940   11.104  142.470   12.513 -9.530579 16.72954 
1 1 1   -1   10    1 o   42.337   6.0430  1484.74  402.841   0.0000   0.0000  1484.74  402.841  ?   ?    42.337   6.0430 0.000000 6.043036 
1 1 1   -1   10    2 f  155.327   5.9010 19590.21  1485.36 19910.21  2562.13 19428.22  1822.96  155.938   10.195  154.599   7.2764 1.339081 12.52538 
1 1 1   -1   10    3 f  309.425   18.185 79467.90  9078.30 79467.90  9078.30   0.0000   0.0000  309.425   18.185  ?   ?  0.000000 18.18470 
1 1 1   -1   10    4 o  106.050   9.0637  9229.47  1542.70  9229.47  1542.70   0.0000   0.0000  106.050   9.0637  ?   ?  0.000000 9.063683 
1 1 1   -1   10    5 o  187.359   5.9083 28516.73  1793.88 30067.78  2543.48 26981.56  2530.42  192.160   8.1679  181.985   8.5803 10.17529 11.84631 
1 1 1   -1   10    6 o   81.175   4.0187  5346.30  528.647  5763.22  754.255  4943.74  741.157   84.046   5.5695   77.774   5.9251 6.271645 8.131822 
1 1 1   -1   10    7 o  173.156   8.0554 24449.01  2260.36 22787.80  3212.95 26076.90  3180.57  166.112   12.017  177.994   11.082 -11.88203 16.34645 
1 1 1   -1   10    8 o   30.985   7.2934  814.242  360.134  802.645  592.580  821.034  453.490   31.672   10.177   31.229   8.6591 0.4429245 13.36243 
1 1 1   -1   10    9 o  270.127   7.9810 59677.37  3493.69 60070.54  4941.99 59284.58  4939.65  269.760   11.305  267.958   11.376 1.801514 16.03762 
1 1 1   -1   10   10 o  123.865   6.6158 12563.98  1323.17 11883.38  1844.60 13285.38  1899.08  119.755   9.5853  126.740   9.3116 -6.984573 13.36353 
1 1 1   -1   10   11 o  103.365   4.3637  8692.81  730.941  8871.96  1036.92  8515.86  1030.52  104.032   6.1784  101.897   6.2712 2.134323 8.803478 
1 1 1   -1   10   12 o   65.267   4.1192  3479.63  433.437  3538.59  619.511  3423.09  606.637   65.546   5.8955   64.463   5.8715 1.082275 8.320515 
1 1 1   -1   10   13 o   76.595   5.8121  4823.10  716.035  5070.55  1076.28  4626.60  959.081   77.879   8.6754   74.508   8.0723 3.370781 11.85010 
1 1 1   -1   10   15 o   59.892   4.4324  2941.96  427.137  3092.18  598.410  2785.92  609.879   61.085   6.1278   57.838   6.6265 3.247231 9.025558 
1 1 1   -1   10   16 o   95.631   10.744  7745.89  1636.26   0.0000   0.0000  7745.89  1636.26  ?   ?    95.631   10.744 0.000000 10.74434 
1 1 1   -1   10   17 o  203.890   7.3330 34245.40  2422.90 35380.50  3005.65 32138.99  4094.42  206.393   8.9864  193.679   13.123 12.71410 15.90476 
1 1 1   -1   10   18 o  203.290   7.7076 34354.84  2539.18 36841.05  4509.60 33200.71  3072.52  204.687   13.674  198.505   9.5514 6.181290 16.67962 
1 1 1   -1   10   19 o   52.383   8.6580  2354.88  709.288  1582.02  1367.68  2639.22  829.565   43.509   15.452   55.192   9.6251 -11.68334 18.20436 
1 1 1   -1   10   20 o   55.669   7.4489  2641.65  655.138  2851.40  1458.24  2588.60  733.311   54.197   15.698   54.681   8.5560 -0.4847298 17.87851 
1 1 1   -1   10   21 o   25.327   10.622  158.042  734.981  283.411  837.306 -262.9048  1534.28   27.769   11.466   32.274   14.406 -4.505110 18.41208 
1 1 1   -1   11    1 o  340.587   13.608 95171.01  7510.78 88885.17 10588.77 101536.00 10655.24  326.184   20.130  349.316   18.893 -23.13177 27.60779 
1 1 1   -1   11    2 o  264.022   16.137 57741.38  6871.35   0.0000   0.0000 57741.38  6871.35  ?   ?   264.022   16.137 0.000000 16.13746 
1 1 1   -1   11    3 o   82.636   6.6896  5588.21  888.140   0.0000   0.0000  5588.21  888.140  ?   ?    82.636   6.6896 0.000000 6.689596 
1 1 1   -1   11    4 o  175.787   7.9815 25174.52  2273.67 25174.52  2273.67   0.0000   0.0000  175.787   7.9815  ?   ?  0.000000 7.981507 
1 1 1   -1   11    5 o  352.010   20.829 105025.00 11829.06 105025.00 11829.06   0.0000   0.0000  352.010   20.829  ?   ?  0.000000 20.82937 
1 1 1   -1   11    6 o   58.815   7.9665  2874.04  739.756   0.0000   0.0000  2874.04  739.756  ?   ?    58.815   7.9665 0.000000 7.966534 
1 1 1   -1   11    7 o   34.455   5.2492  987.447  283.826  1134.74  419.345  862.932  385.562   36.649   7.3170   31.875   7.5758 4.774176 10.53241 
1 1 1   -1   11    8 o  110.867   6.4024 10059.66  1145.38 10533.50  1605.72  9568.82  1634.27  112.957   8.8426  107.477   9.4804 5.480804 12.96416 
1 1 1   -1   11    9 o   70.099   6.0285  4039.23  678.158  3962.19  925.176  4128.69  996.963   68.946   8.4579   70.285   8.9566 -1.338875 12.31895 
1 1 1   -1   11   10 o  298.507   8.6804 73459.77  4199.06 74927.12  5940.64 71994.66  5936.10  298.931   12.263  292.823   12.509 6.107910 17.51787 
1 1 1   -1   11   11 o  130.868   4.8315 13959.04  1024.64 14250.01  1451.99 13670.40  1446.15  131.669   6.8284  128.923   6.9476 2.745438 9.741445 
1 1 1   -1   11   12 o   71.256   9.0080  4268.50  1016.94  4268.50  1016.94   0.0000   0.0000   71.256   9.0080  ?   ?  0.000000 9.007951 
1 1 1   -1   11   13 o   17.760   6.6096  199.273  254.357   89.752  363.193  304.696  356.335   18.358   7.5627   21.373   7.8470 -3.014431 10.89816 
1 1 1   -1   11   14 o  172.343   6.7380 24447.80  1881.83 25071.27  2293.14 23162.07  3293.05  173.906   8.1369  164.284   12.462 9.622269 14.88343 
1 1 1   -1   11   15 o  102.790   6.6996  8709.39  1109.88  8682.30  1499.21  8742.23  1650.96  101.878   9.1794  101.888   10.133 -0.9620667E-02 13.67294 
1 1 1   -1   11   16 o  147.521   6.3929 17863.42  1528.29 21295.58  2855.58 16485.72  1809.21  158.637   11.179  141.013   7.9497 17.62360 13.71779 
1 1 1   -1   11   17 o   34.586   7.6520  1031.48  417.512  1003.56  611.084  1055.92  571.776   34.141   10.235   34.845   9.7449 -0.7043457 14.13235 
1 1 1   -1   11   18 f  107.707   12.219 10158.21  2094.94 10158.21  2094.94   0.0000   0.0000  107.707   12.219  ?   ?  0.000000 12.21871 
1 1 1   -1   11   19 o   32.582   9.3770  933.464  521.804  1208.97  1458.73  893.038  558.778   40.050   15.602   32.029   9.8272 8.021240 18.43938 
1 1 1   -1   11   20 f   40.699   11.012  1483.64  743.966  1523.68  892.311  1392.33  1347.43   41.175   12.374   41.306   15.244 -0.1309471 19.63407 
1 1 1   -1   12    1 o  154.069   5.1061 19277.60  1274.86 19091.73  1785.09 19471.09  1821.31  153.151   7.1925  154.658   7.2670 -1.506775 10.22457 
1 1 1   -1   12    2 o   30.247   6.6828  773.624  318.831  614.007  461.677  919.153  440.834   27.833   8.9871   32.934   8.2713 -5.100336 12.21401 
1 1 1   -1   12    3 o   37.829   9.3954  1216.58  573.361  1337.63  703.725  977.555  988.875   39.715   10.696   36.947   13.137 2.768059 16.94037 
1 1 1   -1   12    4 o  189.088   12.148 29615.32  3702.61   0.0000   0.0000 29615.32  3702.61  ?   ?   189.088   12.148 0.000000 12.14765 
1 1 1   -1   12    5 f   78.927   8.0887  5146.25  1019.96   0.0000   0.0000  5146.25  1019.96  ?   ?    78.927   8.0887 0.000000 8.088687 
1 1 1   -1   12    6 o  100.489   6.1994  8264.29  1004.61  8264.29  1004.61   0.0000   0.0000  100.489   6.1994  ?   ?  0.000000 6.199440 
1 1 1   -1   12    7 o   78.422   8.4680  5107.89  1059.07  5107.89  1059.07   0.0000   0.0000   78.422   8.4680  ?   ?  0.000000 8.467954 
1 1 1   -1   12    8 o   28.999   8.5524  703.726  429.359  705.406  558.670  701.301  671.079   29.873   9.9004   30.798   10.836 -0.9254627 14.67764 
1 1 1   -1   12    9 o   41.730   6.1130  1453.30  401.129  1548.35  482.089  1239.40  723.172   42.881   7.1922   38.114   11.059 4.766651 13.19232 
1 1 1   -1   12   10 o  175.661   8.1854 25443.71  2330.09 25319.53  3325.50 25563.46  3265.80  173.195   11.921  174.194   11.636 -0.9995575 16.65873 
1 1 1   -1   12   11 o  157.621   7.7390 20489.91  1976.78 19478.92  2830.76 21452.15  2761.68  151.643   11.607  159.669   10.736 -8.026566 15.81093 
1 1 1   -1   12   12 f  145.357   6.1000 17339.93  1436.88 18424.26  1749.46 15092.23  2518.80  149.452   7.2235  132.858   11.823 16.59352 13.85467 
1 1 1   -1   12   13 o  123.340   7.0105 12571.26  1395.44 12202.19  1898.12 13005.34  2058.53  120.395   9.8142  124.071   10.332 -3.675270 14.25050 
1 1 1   -1   12   14 o  181.961   8.6353 27412.79  2546.32 27480.64  3546.09 27340.57  3658.64  179.902   12.236  179.138   12.685 0.7640533 17.62481 
1 1 1   -1   12   16 o   30.199   10.385  722.593  614.646  722.593  614.646   0.0000   0.0000   30.199   10.385  ?   ?  0.000000 10.38458 
1 1 1   -1   12   17 o   56.801   9.5137  2792.47  844.745   0.0000   0.0000  2792.47  844.745  ?   ?    56.801   9.5137 0.000000 9.513721 
1 1 1   -1   12   18 o   56.979   5.7303  2713.49  521.937  2530.36  779.799  2862.10  702.499   53.710   9.2958   57.858   7.6824 -4.148224 12.05951 
1 1 1   -1   13    1 o  278.627   8.3485 63468.14  3769.53 65229.16  5325.52 61699.95  5336.34  281.269   11.684  273.407   12.044 7.862793 16.78017 
1 1 1   -1   13    2 o  240.931   8.3774 47498.56  3270.83 48779.13  5655.05 46854.81  4009.55  241.405   14.523  238.674   10.367 2.731644 17.84338 
1 1 1   -1   13    3 o  108.495   6.3146  9628.65  1105.42  9856.98  1604.11  9422.17  1525.44  109.220   9.1473  106.826   8.8926 2.394478 12.75738 
1 1 1   -1   13    4 o  189.355   6.1011 29241.57  1872.16 29040.35  2637.39 29445.94  2657.98  188.088   8.6528  189.395   8.6602 -1.306808 12.24215 
1 1 1   -1   13    5 o   57.451   6.9002  2737.10  629.558   0.0000   0.0000  2737.10  629.558  ?   ?    57.451   6.9002 0.000000 6.900178 
1 1 1   -1   13    6 o  218.694   14.128 40613.59  4980.04   0.0000   0.0000 40613.59  4980.04  ?   ?   218.694   14.128 0.000000 14.12761 
1 1 1   -1   13    7 o   42.922   7.2707  1552.12  487.663  1552.12  487.663   0.0000   0.0000   42.922   7.2707  ?   ?  0.000000 7.270703 
1 1 1   -1   13    8 o   62.434   6.2552  3221.19  624.367  3221.19  624.367   0.0000   0.0000   62.434   6.2552  ?   ?  0.000000 6.255210 
1 1 1   -1   13    9 o   96.290   5.1387  7589.90  798.946  6975.27  997.821  8687.85  1333.62   91.955   6.7431  102.296   8.1114 -10.34118 10.54820 
1 1 1   -1   13   10 o   28.952   7.8621  715.606  378.388  673.277  687.000  734.039  453.350   30.426   10.936   29.523   8.8079 0.9029694 14.04169 
1 1 1   -1   13   11 o   98.864   4.5847  7978.69  734.519  8013.90  1051.53  7945.15  1026.46   98.473   6.6280   98.086   6.4945 0.3872223 9.279479 
1 1 1   -1   13   12 o  203.091   9.5132 34373.88  3130.94 35653.77  4361.78 33013.43  4496.96  203.817   13.278  195.220   14.315 8.597641 19.52488 
1 1 1   -1   13   13 o   16.289   7.2820 -162.2332  393.617   0.0000   0.0000 -162.2332  393.617  ?   ?    16.289   7.2820 0.000000 7.282011 
1 1 1   -1   13   14 o   34.909   8.7312  1054.67  492.668  628.715  739.300  1394.93  660.769   30.329   11.272   39.963   10.176 -9.634029 15.18599 
1 1 1   -1   13   15 o   86.596   5.1390  6172.32  717.938  6398.59  1035.83  5963.13  995.980   87.465   7.3768   84.425   7.3533 3.040207 10.41579 
1 1 1   -1   13   16 o   39.695   14.542  1251.86  1222.77  1251.86  1222.77   0.0000   0.0000   39.695   14.542  ?   ?  0.000000 14.54192 
1 1 1   -1   13   17 o   65.623   5.9194  3600.12  622.711  3531.68  839.037  3684.06  929.132   64.075   8.2738   65.104   9.0515 -1.029839 12.26320 
1 1 1   -1   13   18 o   27.520   12.634 -664.5300  1283.65   0.0000   0.0000 -664.5300  1283.65  ?   ?    27.520   12.634 0.000000 12.63369 
1 1 1   -1   14    1 o  126.462   6.8363 13105.48  1395.80 12245.09  1996.03 13928.85  1952.61  121.373   10.244  129.765   9.3480 -8.392212 13.86807 
1 1 1   -1   14    2 o  146.084   5.9369 17410.94  1405.45 17302.18  1736.77 17617.29  2392.31  145.167   7.4074  145.640   10.201 -0.4732208 12.60649 
1 1 1   -1   14    3 o   17.449   6.8794  140.182  286.456   68.241  415.681  205.243  395.307   19.275   8.0284   20.620   8.0968 -1.345158 11.40232 
1 1 1   -1   14    4 o  196.799   9.2006 31992.65  2934.22 34394.36  4099.95 29470.96  4201.13  202.032   12.585  186.086   14.035 15.94569 18.85113 
1 1 1   -1   14    5 o  108.964   6.9065  9769.77  1213.24  9257.00  1606.60 10450.22  1850.74  105.331   9.5151  111.681   10.344 -6.350273 14.05440 
1 1 1   -1   14    6 o   78.793   6.0573  5106.89  767.516  5107.03  1155.81  5106.77  1026.52   78.007   9.3282   78.307   8.2114 -0.3005142 12.42754 
1 1 1   -1   14    7 o  233.451   14.885 47060.24  5601.78   0.0000   0.0000 47060.24  5601.78  ?   ?   233.451   14.885 0.000000 14.88481 
1 1 1   -1   14    8 o  100.347   8.7687  8416.36  1411.60   0.0000   0.0000  8416.36  1411.60  ?   ?   100.347   8.7687 0.000000 8.768707 
1 1 1   -1   14    9 o  218.338   14.461 41612.60  5087.63 41612.60  5087.63   0.0000   0.0000  218.338   14.461  ?   ?  0.000000 14.46093 
1 1 1   -1   14   10 o   37.234   9.9545  1200.77  612.231  1200.77  612.231   0.0000   0.0000   37.234   9.9545  ?   ?  0.000000 9.954527 
1 1 1   -1   14   11 o  175.444   8.8659 25578.07  2512.51 25956.15  3448.06 25150.06  3668.65  174.787   12.251  171.324   13.319 3.462479 18.09602 
1 1 1   -1   14   12 o  124.213   5.0594 12604.95  1018.42 11468.42  1424.44 13793.42  1456.62  117.676   7.5088  129.280   6.9786 -11.60371 10.25101 
1 1 1   -1   14   13 o  100.779   5.2402  8348.95  852.858  8005.90  1209.90  8687.75  1202.38   97.876   7.6900  102.128   7.3135 -4.251022 10.61245 
1 1 1   -1   14   14 o   78.142   7.1533  5104.81  895.781  4884.60  1476.27  5233.13  1126.96   74.054   12.762   78.429   9.0321 -4.374626 15.63506 
1 1 1   -1   14   15 o  103.746   7.0944  9009.30  1185.58  8684.25  1832.28  9243.40  1554.96   99.265   11.610  103.900   9.3348 -4.635147 14.89709 
1 1 1   -1   14   16 o   69.383   8.5531  4149.21  941.328  4149.21  941.328   0.0000   0.0000   69.383   8.5531  ?   ?  0.000000 8.553102 
1 1 1   -1   14   17 o   28.054   12.058   86.813  987.691  474.584  1142.12 -1063.3280  1966.98   32.515   13.405   33.000   15.323 -0.4847260 20.35869 
1 1 1   -1   15    1 o  239.449   7.3858 47035.68  2865.96 48143.89  4032.27 45904.30  4074.20  240.841   10.332  234.970   10.700 5.871216 14.87362 
1 1 1   -1   15    2 o   36.852   10.280  1161.04  637.184  1028.53  710.058  1709.02  1443.95   35.268   11.120   46.162   15.914 -10.89393 19.41445 
1 1 1   -1   15    3 o  154.076   12.444 20085.69  3080.52   0.0000   0.0000 20085.69  3080.52  ?   ?   154.076   12.444 0.000000 12.44386 
1 1 1   -1   15    4 f  125.358   5.6430 12840.31  1146.35 12089.69  1422.78 14229.22  1935.38  121.093   7.2843  130.765   9.1915 -9.671234 11.72795 
1 1 1   -1   15    5 o  117.736   6.7315 11415.60  1279.00 10462.08  1843.73 12300.09  1775.73  111.481   10.323  121.440   9.0891 -9.958549 13.75399 
1 1 1   -1   15    6 o   50.815   5.6947  2139.66  460.877  2071.08  618.501  2225.27  691.078   49.462   7.9886   51.138   8.6476 -1.675579 11.77275 
1 1 1   -1   15    7 o   83.228   6.2132  5718.03  831.954  5907.31  1260.05  5571.75  1107.73   83.612   9.4664   81.497   8.5132 2.114983 12.73135 
1 1 1   -1   15    8 f  193.763   13.594 32403.26  4241.63   0.0000   0.0000 32403.26  4241.63  ?   ?   193.763   13.594 0.000000 13.59450 
1 1 1   -1   15    9 o  228.512   15.551 45476.65  5724.45   0.0000   0.0000 45476.65  5724.45  ?   ?   228.512   15.551 0.000000 15.55104 
1 1 1   -1   15   10 o  253.194   10.968 53838.85  4500.08 47665.16  6234.18 60555.25  6502.43  232.508   16.656  263.853   15.273 -31.34479 22.59827 
1 1 1   -1   15   11 o   71.896   7.9789  4340.44  913.933  4340.44  913.933   0.0000   0.0000   71.896   7.9789  ?   ?  0.000000 7.978901 
1 1 1   -1   15   12 o   92.210   5.8306  7026.50  866.774  7137.89  1139.23  6873.39  1335.68   92.285   7.6876   89.861   9.3072 2.424782 12.07162 
1 1 1   -1   15   13 o   72.622   7.5038  4434.93  870.367  4157.16  1494.54  4577.48  1070.66   67.358   14.142   73.128   9.2410 -5.769218 16.89361 
1 1 1   -1   15   14 o  118.059   5.4088 11512.38  1034.80 11494.18  1461.48 11530.68  1465.39  116.558   7.7822  116.738   7.7909 -0.1801147 11.01180 
1 1 1   -1   15   15 o   22.610   10.413 -541.7833  881.554 -470.2397  1029.49 -738.4517  1706.88   25.117   11.448   31.578   14.523 -6.461157 18.49281 
1 1 1   -1   15   16 o  115.594   8.9388 11412.53  1661.44  7161.42  2039.28 19804.65  2865.24   87.490   14.918  149.626   11.915 -62.13602 19.09292 
1 1 1   -1   16    1 o  209.848   13.922 37692.98  4707.35 37692.98  4707.35   0.0000   0.0000  209.848   13.922  ?   ?  0.000000 13.92157 
1 1 1   -1   16    2 o   72.211   5.3710  4283.25  624.011  4051.18  869.972  4529.17  895.555   69.676   7.8411   73.779   7.5991 -4.103401 10.91922 
1 1 1   -1   16    3 o  116.359   6.9210 11172.26  1299.16 11172.26  1299.16   0.0000   0.0000  116.359   6.9210  ?   ?  0.000000 6.921036 
1 1 1   -1   16    4 o   82.108   5.0402  5529.05  667.402  5166.33  897.225  5978.35  998.587   78.889   7.0941   84.840   7.3354 -5.950851 10.20462 
1 1 1   -1   16    5 o   80.620   6.5240  5374.10  845.042  5115.31  1272.92  5578.02  1129.96   77.462   10.403   81.531   8.6860 -4.068871 13.55268 
1 1 1   -1   16    6 o   24.461   8.6890  432.433  432.503  251.949  814.898  503.211  510.309   27.658   11.353   26.419   9.4325 1.239683 14.76037 
1 1 1   -1   16    7 o   22.914   8.8117  295.901  460.642  105.660  987.778  348.771  520.732   28.853   12.218   24.509   9.3822 4.343710 15.40490 
1 1 1   -1   16    8 o  261.683   10.370 57290.16  4397.62 41218.38  5977.57 76251.14  6492.67  215.536   17.259  298.749   13.411 -83.21274 21.85671 
1 1 1   -1   16    9 o  139.099   8.6575 16178.94  1941.83   0.0000   0.0000 16178.94  1941.83  ?   ?   139.099   8.6575 0.000000 8.657492 
1 1 1   -1   16   10 o   72.360   8.3314  4430.55  959.107   0.0000   0.0000  4430.55  959.107  ?   ?    72.360   8.3314 0.000000 8.331408 
1 1 1   -1   16   11 o   70.583   6.7207  4157.26  759.447  4424.63  1337.15  4029.94  922.718   70.699   12.106   68.917   8.4383 1.782280 14.75698 
1 1 1   -1   16   12 o  153.050   12.446 20798.23  3060.20 20798.23  3060.20   0.0000   0.0000  153.050   12.446  ?   ?  0.000000 12.44626 
1 1 1   -1   16   13 o   36.938   14.667  936.252  1310.71  936.252  1310.71   0.0000   0.0000   36.938   14.667  ?   ?  0.000000 14.66698 
1 1 1   -1   17    1 o   51.005   6.8122  2174.25  548.995  2594.42  813.622  1823.05  743.853   55.116   9.4496   45.836   10.269 9.279343 13.95522 
1 1 1   -1   17    2 o  173.056   6.2801 24552.59  1761.21 24594.53  2433.84 24506.48  2551.79  172.050   8.7583  171.515   9.2147 0.5353394 12.71290 
1 1 1   -1   17    3 o   45.932   12.658  1843.65  972.374  2027.83  1088.81  1118.02  2161.16   48.077   13.448   46.181   18.663 1.896339 23.00328 
1 1 1   -1   17    4 o  140.628   7.6506 16325.72  1736.95 14597.26  2526.13 17875.72  2392.17  131.175   12.017  146.161   10.163 -14.98528 15.73832 
1 1 1   -1   17    5 o   69.064   7.8133  3978.37  859.088  3768.93  1424.36  4098.12  1077.04   65.354   13.878   69.553   9.8296 -4.198914 17.00630 
1 1 1   -1   17    7 o   79.086   10.490  5368.63  1311.26  5426.15  1478.04  5156.03  2841.54   78.892   11.934   71.836   22.181 7.056572 25.18751 
1 1 1   -1   17    8 o  144.339   5.7347 17135.24  1341.36 16586.51  1827.19 17776.62  1975.42  140.794   8.0417  145.559   8.4105 -4.764465 11.63638 
1 1 1   -1   17    9 o  145.145   5.9948 17354.69  1410.06 16087.41  1941.20 18770.23  2051.62  138.248   8.7093  149.496   8.5037 -11.24783 12.17230 
1 1 1   -1   17   10 o   35.919   10.527  1136.14  652.354  1744.18  1290.45  927.417  756.079   44.229   15.050   33.558   11.519 10.67094 18.95235 
1 1 1   -1   17   11 o   31.541   13.559  215.939  1249.08  215.939  1249.08   0.0000   0.0000   31.541   13.559  ?   ?  0.000000 13.55854 
1 1 1   -1   17   12 o   83.325   9.7135  6014.82  1287.00   0.0000   0.0000  6014.82  1287.00  ?   ?    83.325   9.7135 0.000000 9.713539 
1 1 1   -1   17   13 o  106.784   9.6989  9839.97  1660.06  5774.46  1972.98 19695.11  3071.82   77.367   16.253  148.066   12.932 -70.69903 20.77037 
1 1 1   -1   18    1 o  122.350   7.3578 12343.36  1452.06 13136.94  2343.63 11848.93  1849.90  124.610   11.744  119.117   9.6667 5.493210 15.21113 
1 1 1   -1   18    2 o   98.843   7.3864  8082.22  1174.57 12576.82  1892.23  5264.82  1498.14  122.636   9.5980   78.139   12.232 44.49658 15.54844 
1 1 1   -1   18    3 o   61.034   7.5190  3117.41  727.963  2226.23  1060.32  3912.02  1001.21   50.136   12.957   67.948   9.3397 -17.81211 15.97233 
1 1 1   -1   18    4 o  114.434   5.8517 10776.54  1081.53 10890.62  1485.37 10647.82  1577.85  114.252   8.0746  112.702   8.7067 1.549553 11.87461 
1 1 1   -1   18    5 o   32.653   13.831  238.566  1266.18  158.960  1423.18  540.817  2773.14   33.792   14.498   46.063   20.001 -12.27094 24.70307 
1 1 1   -1   18    6 o   39.199   10.088  1348.63  644.610  959.843  1265.24  1484.92  749.124   37.825   14.588   41.010   11.031 -3.185146 18.28917 
1 1 1   -1   18    7 o  116.637   6.2116 11255.97  1169.84 10666.27  1471.28 12269.64  1928.98  112.714   8.1091  119.856   10.023 -7.141869 12.89293 
1 1 1   -1   18    8 f  158.651   6.3093 20871.08  1622.11 19938.18  2196.68 21989.81  2405.54  153.131   8.8904  160.497   9.2886 -7.365570 12.85756 
1 1 1   -1   18    9 o   62.045   8.5445  3325.07  836.328  4357.12  1470.89  2832.03  1016.66   68.173   13.788   55.770   11.626 12.40288 18.03520 
1 1 1   -1   18   10 o   40.086   9.5356  1424.08  610.420  1170.17  944.744  1606.04  799.781   37.182   12.870   42.152   11.423 -4.970055 17.20809 
1 1 1   -1   18   11 o  189.373   18.191 34966.70  5513.92   0.0000   0.0000 34966.70  5513.92  ?   ?   189.373   18.191 0.000000 18.19133 
1 1 1   -1   19    1 o   73.113   7.6982  4480.12  898.389  4836.28  1542.16  4297.16  1105.31   73.705   13.405   70.834   9.8996 2.870956 16.66437 
1 1 1   -1   19    2 o   34.756   10.156  1042.43  607.917  805.440  1028.02  1169.86  753.851   34.707   13.207   36.916   11.429 -2.209648 17.46555 
1 1 1   -1   19    3 o  129.970   22.982 16912.40  4663.38   0.0000   0.0000 16912.40  4663.38  ?   ?   129.970   22.982 0.000000 22.98190 
1 1 1   -1   19    4 o  133.464   10.847 15298.92  2325.72 14996.46  2749.07 16060.38  4361.97  130.404   13.190  126.523   22.077 3.881363 25.71763 
1 1 1   -1   19    5 o   73.327   7.4182  4527.39  869.365  3999.74  1233.48  5048.22  1225.49   67.008   11.790   76.276   10.168 -9.268204 15.56846 
1 1 1   -1   19    6 o   57.955   8.7409  2907.84  795.403  2412.00  1136.00  3384.72  1114.06   50.724   13.559   61.227   11.654 -10.50315 17.87914 
1 1 1   -1   19    7 f   52.037   11.024  2438.46  900.706  2174.51  1667.60  2547.18  1070.25   48.222   17.069   52.469   12.719 -4.246956 21.28678 
1 1 1   -1   19    8 o   97.839   8.6110  8140.02  1351.36  6927.05  2227.23  8846.72  1700.04   84.909   16.781  100.869   10.557 -15.95982 19.82571 
1 1 1   -1   19    9 o   57.158   9.2070  2839.32  823.837  3031.75  1178.95  2655.69  1151.69   57.393   12.980   53.507   13.331 3.885712 18.60634 
1 1 1   -1   20    1 o   45.238   16.099  1766.69  1485.31  1944.54  1648.79  1000.93  3421.30   47.193   16.944   50.229   22.005 -3.036278 27.77209 
1 1 1   -1   20    2 o   53.179   17.393  2729.30  1726.28  2707.82  1871.10  2852.17  4475.11   53.023   18.122   58.685   25.445 -5.661518 31.23858 
1 1 1   -1   20    3 o   58.136   8.6544  2917.27  790.482  2470.42  1136.23  3336.42  1100.45   51.474   13.467   60.912   11.571 -9.437828 17.75516 
1 1 1   -1   20    4 o   59.189   10.612  3100.86  980.528  3556.63  1856.31  2924.49  1154.77   59.796   17.819   56.400   12.913 3.396313 22.00615 
1 1 1   -1   20    5 o   18.964   9.1485 -1214.6910  842.460 -1615.0820  1841.00 -1108.6379  947.487   30.151   14.259   21.058   10.036 9.093086 17.43663 
1 1 1   -1   20    6 o  109.603   8.3790 10166.56  1476.95 13900.07  2490.78  8141.92  1834.21  125.220   12.439   95.848   12.077 29.37190 17.33750 
1 1 1   -1   21    1 o   61.334   9.8509  3262.46  945.974  2565.50  1392.15  3860.30  1289.37   52.483   15.378   65.603   12.586 -13.11966 19.87183 
1 1 1   -1   21    2 f  131.712   9.4268 14759.43  1998.78 14718.22  2123.43 15079.79  5921.14  131.089   10.073  107.751   31.755 23.33829 33.31427 
1 1 1    0  -21    1 o   78.627   7.3752  5184.47  928.746  5724.52  1315.38  4647.58  1311.52   81.466   10.186   72.682   11.519 8.783264 15.37696 
1 1 1    0  -21    2 o   51.880   22.853  1030.33  3735.29  1030.33  3735.29   0.0000   0.0000   51.880   22.853  ?   ?  0.000000 22.85277 
1 1 1    0  -21    4 o   48.287   10.428  2058.95  792.106  2299.22  1077.14  1775.99  1168.89   50.245   13.096   44.574   14.290 5.671684 19.38329 
1 1 1    0  -21    5 o   99.262   6.9126  8204.49  1105.00  8683.45  1574.04  7739.09  1551.62  100.823   9.7559   94.881   10.254 5.941078 14.15382 
1 1 1    0  -21    6 o   37.983   15.566  706.015  1528.62   0.0000   0.0000  706.015  1528.62  ?   ?    37.983   15.566 0.000000 15.56562 
1 1 1    0  -21    7 o   68.219   16.842  4384.28  1850.77   0.0000   0.0000  4384.28  1850.77  ?   ?    68.219   16.842 0.000000 16.84233 
1 1 1    0  -21    8 o   47.792   14.368  2045.33  1203.02  2045.33  1203.02   0.0000   0.0000   47.792   14.368  ?   ?  0.000000 14.36844 
1 1 1    0  -21    9 o   28.356   12.928 -671.2144  1313.96 -671.2144  1313.96   0.0000   0.0000   28.356   12.928  ?   ?  0.000000 12.92827 
1 1 1    0  -21   10 o  168.580   13.208 24609.23  3579.39 24609.23  3579.39   0.0000   0.0000  168.580   13.208  ?   ?  0.000000 13.20792 
1 1 1    0  -21   11 o  183.164   13.799 29158.92  4065.82 29158.92  4065.82   0.0000   0.0000  183.164   13.799  ?   ?  0.000000 13.79922 
1 1 1    0  -20    1 o   60.110   15.342  3336.77  1499.50  2713.40  2749.32  3600.73  1789.02   56.321   21.558   61.766   17.225 -5.445255 27.59435 
1 1 1    0  -20    2 o  132.237   6.3105 14395.06  1352.31 14377.97  1992.49 14409.65  1841.34  130.570   9.4813  131.112   8.7160 -0.5412292 12.87882 
1 1 1    0  -20    3 o   99.842   6.6920  8249.84  1076.48  8563.68  1625.80  8004.84  1436.47  100.410   10.130   97.441   9.2061 2.969398 13.68826 
1 1 1    0  -20    4 f  106.274   8.1219  9423.80  1388.17 10286.69  1787.16  8111.35  2204.09  110.204   10.120   95.475   14.719 14.72903 17.86225 
1 1 1    0  -20    5 o  127.438   8.2894 13536.81  1702.59 15258.61  2254.99 11253.77  2596.64  134.259   10.447  112.933   14.525 21.32637 17.89174 
1 1 1    0  -20    7 o  107.364   6.2159  9499.41  1076.84 10069.38  1589.76  9016.17  1463.80  109.548   9.0358  103.720   8.7917 5.827698 12.60710 
1 1 1    0  -20    8 o   44.132   13.771  1696.78  1091.98   0.0000   0.0000  1696.78  1091.98  ?   ?    44.132   13.771 0.000000 13.77066 
1 1 1    0  -20    9 o  121.448   11.579 12659.98  2251.29   0.0000   0.0000 12659.98  2251.29  ?   ?   121.448   11.579 0.000000 11.57920 
1 1 1    0  -20   10 o   94.700   11.824  7780.60  1774.99  7780.60  1774.99   0.0000   0.0000   94.700   11.824  ?   ?  0.000000 11.82378 
1 1 1    0  -20   11 o   52.387   14.629  2503.03  1289.61  2503.03  1289.61   0.0000   0.0000   52.387   14.629  ?   ?  0.000000 14.62948 
1 1 1    0  -20   12 o  115.331   7.2275 11044.09  1343.98 10936.15  1910.61 11149.82  1890.90  113.256   10.531  114.484   10.302 -1.228493 14.73218 
1 1 1    0  -20   13 o   70.895   8.5310  4230.17  960.426  3958.50  1358.75  4501.45  1357.75   66.986   12.986   71.904   12.081 -4.917305 17.73614 
1 1 1    0  -20   14 o   41.208   14.372  1358.50  1179.26  1408.88  3824.82  1353.21  1239.65   56.248   23.940   41.493   14.713 14.75449 28.09983 
1 1 1    0  -19    1 o  142.433   10.927 17222.45  2502.92 17222.45  2502.92   0.0000   0.0000  142.433   10.927  ?   ?  0.000000 10.92706 
1 1 1    0  -19    2 o   27.895   11.012  395.997  734.868  537.747  869.258   40.913  1375.80   30.874   12.040   32.963   14.200 -2.088718 18.61713 
1 1 1    0  -19    3 o   87.243   7.6718  6327.67  1073.62  6785.83  1339.35  5504.09  1795.74   89.839   9.3361   78.765   14.606 11.07360 17.33528 
1 1 1    0  -19    4 o   20.047   9.0693 -325.5922  631.264 -213.3287  841.134 -470.3645  955.188   24.452   10.804   24.620   11.145 -0.1675262 15.52250 
1 1 1    0  -19    5 o   95.880   6.4563  7574.94  997.315  8738.02  1562.21  6774.84  1295.71  102.044   9.5585   89.931   9.0121 12.11235 13.13704 
1 1 1    0  -19    6 o   75.302   6.7682  4693.72  817.103  4715.98  1188.11  4673.75  1125.54   74.544   10.095   74.375   9.5599 0.1690216 13.90326 
1 1 1    0  -19    7 o   32.775   11.097  850.445  701.502  1018.05  1002.78  689.816  981.700   36.856   13.216   33.526   12.871 3.329994 18.44741 
1 1 1    0  -19    8 o  123.062   6.4644 12463.57  1284.65 13202.71  1843.76 11766.20  1790.92  125.727   9.1112  118.541   9.4000 7.186325 13.09100 
1 1 1    0  -19    9 o   72.429   11.054  4501.23  1256.30  5031.19  2716.57  4357.05  1416.92   72.560   21.541   70.577   12.863 1.982384 25.08932 
1 1 1    0  -19   11 o   38.025   13.456  1108.12  1036.28   0.0000   0.0000  1108.12  1036.28  ?   ?    38.025   13.456 0.000000 13.45586 
1 1 1    0  -19   12 o   99.521   21.246  9390.59  3322.26  9390.59  3322.26   0.0000   0.0000   99.521   21.246  ?   ?  0.000000 21.24624 
1 1 1    0  -19   13 o  116.356   19.156 12558.52  3486.30 12558.52  3486.30   0.0000   0.0000  116.356   19.156  ?   ?  0.000000 19.15614 
1 1 1    0  -19   14 o  101.077   9.4809  8633.52  1534.81  8489.04  3306.95  8673.18  1732.74   92.283   22.350  100.716   10.784 -8.432899 24.81586 
1 1 1    0  -19   15 o  120.350   7.2845 12004.72  1414.00 12090.94  1910.77 11900.35  2102.33  119.644   9.9453  118.100   11.116 1.543884 14.91534 
1 1 1    0  -19   16 o   85.823   10.337  6246.48  1408.78  6782.04  4469.78  6187.41  1484.44   81.373   28.003   85.159   11.015 -3.786659 30.09109 
1 1 1    0  -19   17 o  125.156   24.724 15384.17  4836.61   0.0000   0.0000 15384.17  4836.61  ?   ?   125.156   24.724 0.000000 24.72386 
1 1 1    0  -18    1 o   37.186   10.116  1186.11  625.744  1411.01  908.231  982.891  863.346   40.830   12.529   35.647   12.305 5.183151 17.56075 
1 1 1    0  -18    2 o   70.466   6.3339  4093.93  715.559  3948.69  1053.24  4218.44  975.168   68.385   9.7829   71.023   8.6516 -2.637955 13.05970 
1 1 1    0  -18    3 o   20.568   9.0941 -176.7506  596.975 -11.4797  797.056 -387.9202  900.962   25.332   10.859   24.374   10.948 0.9580250 15.41967 
1 1 1    0  -18    4 o   55.415   7.4858  2564.20  655.033  2684.49  927.703  2444.61  925.016   55.971   10.616   53.247   11.081 2.723995 15.34570 
1 1 1    0  -18    5 o   68.290   11.350  3982.41  1211.98  3142.00  2636.08  4207.67  1364.78   61.200   21.479   69.887   12.510 -8.687363 24.85687 
1 1 1    0  -18    6 f   82.558   10.153  5725.37  1329.75  3532.23  2788.59  6370.84  1512.83   64.159   22.116   86.900   10.988 -22.74146 24.69527 
1 1 1    0  -18    7 o   55.499   21.139  2163.33  2635.43  2163.33  2635.43   0.0000   0.0000   55.499   21.139  ?   ?  0.000000 21.13950 
1 1 1    0  -18    8 o   41.657   15.339  1219.03  1363.05   0.0000   0.0000  1219.03  1363.05  ?   ?    41.657   15.339 0.000000 15.33934 
1 1 1    0  -18    9 o  219.355   17.145 41603.64  6046.01 41603.64  6046.01   0.0000   0.0000  219.355   17.145  ?   ?  0.000000 17.14473 
1 1 1    0  -18   11 o   77.563   9.9622  5070.06  1223.23   0.0000   0.0000  5070.06  1223.23  ?   ?    77.563   9.9622 0.000000 9.962152 
1 1 1    0  -18   12 o   35.185   12.986  860.293  977.832   0.0000   0.0000  860.293  977.832  ?   ?    35.185   12.986 0.000000 12.98616 
1 1 1    0  -18   13 o   39.697   12.696  1319.27  922.974  731.463  2462.80  1415.32  995.529   46.257   19.424   41.072   13.190 5.184925 23.47937 
1 1 1    0  -18   14 o  114.420   18.310 11786.29  3280.63 11786.29  3280.63   0.0000   0.0000  114.420   18.310  ?   ?  0.000000 18.31032 
1 1 1    0  -18   15 o   32.325   12.046  702.398  845.430  562.255  2630.21  718.545  892.809   46.474   19.818   32.944   12.359 13.52924 23.35572 
1 1 1    0  -18   16 o   90.179   6.4960  6722.82  942.942  5931.42  1125.03  8591.58  1728.79   84.117   8.3641  100.372   10.798 -16.25443 13.65885 
1 1 1    0  -18   17 o  113.130   6.7817 10574.28  1237.56  9289.56  1560.79 12749.59  2030.95  105.125   9.2562  122.774   10.303 -17.64961 13.85039 
1 1 1    0  -18   18 o   22.470   8.6198  288.010  440.130  517.891  477.585 -1007.5290  1133.77   26.276   9.1471   24.590   11.489 1.686054 14.68587 
1 1 1    0  -17    1 o   24.808   9.8809  280.159  596.560  483.356  2279.68  265.222  618.099   43.611   18.520   24.972   10.020 18.63904 21.05662 
1 1 1    0  -17    2 o  116.489   8.4621 11282.18  1586.52 10433.63  2776.28 11693.66  1933.29  108.389   16.311  117.931   10.217 -9.541519 19.24708 
1 1 1    0  -17    3 o   72.552   9.9441  4459.92  1138.39  4734.23  2168.73  4355.59  1337.46   71.661   18.536   70.985   12.058 0.6755905 22.11279 
1 1 1    0  -17    4 o  102.651   8.5169  8767.73  1403.99  6951.65  2376.98  9740.81  1739.93   87.771   17.327  107.684   10.088 -19.91326 20.04953 
1 1 1    0  -17    5 o   41.683   11.850  1501.82  838.278  1997.66  1999.72  1396.11  923.320   50.763   18.597   40.612   12.661 10.15087 22.49744 
1 1 1    0  -17    6 o   25.401   9.4825  412.813  524.314  361.938  758.123  459.457  725.911   27.967   11.139   28.541   11.038 -0.5743465 15.68141 
1 1 1    0  -17    7 o  120.043   5.7309 11776.95  1114.84 11600.47  1590.85 11947.25  1562.78  118.296   8.3522  120.147   8.0734 -1.851387 11.61638 
1 1 1    0  -17    8 o   97.125   6.0583  7743.20  948.784  7533.73  1334.59  7957.25  1349.10   95.131   8.7553   97.835   8.5965 -2.704315 12.27005 
1 1 1    0  -17    9 o   88.923   6.8973  6516.08  986.144  6831.59  1566.81  6309.11  1269.03   89.951   10.976   86.941   9.1442 3.009834 14.28623 
1 1 1    0  -17   10 o   75.977   9.0236  4820.73  1089.29  5388.55  1317.44  3593.70  1936.66   80.016   10.406   63.503   17.997 16.51268 20.78864 
1 1 1    0  -17   11 o   60.384   8.2619  3046.94  787.260  2211.00  1229.52  3627.82  1024.91   50.533   14.346   65.584   9.9564 -15.05013 17.46222 
1 1 1    0  -17   12 o  127.170   8.2414 13326.25  1689.26 12910.60  2443.62 13706.68  2337.84  123.890   12.335  128.025   11.387 -4.135124 16.78788 
1 1 1    0  -17   13 f  115.417   9.8055 11082.47  1816.62   0.0000   0.0000 11082.47  1816.62  ?   ?   115.417   9.8055 0.000000 9.805542 
1 1 1    0  -17   14 o  107.280   17.945 10259.92  3009.60   0.0000   0.0000 10259.92  3009.60  ?   ?   107.280   17.945 0.000000 17.94542 
1 1 1    0  -17   15 o   54.455   12.728  2602.16  1103.03  2602.16  1103.03   0.0000   0.0000   54.455   12.728  ?   ?  0.000000 12.72799 
1 1 1    0  -17   16 o   37.794   13.667  1045.32  1074.97  1045.32  1074.97   0.0000   0.0000   37.794   13.667  ?   ?  0.000000 13.66666 
1 1 1    0  -17   17 o  186.574   7.8510 28722.00  2373.75 29616.04  3700.37 28096.83  3094.33  186.680   12.301  182.982   10.479 3.698151 16.15897 
1 1 1    0  -17   18 o  158.277   7.6350 20723.03  1958.33 18745.28  2631.78 23176.71  2931.38  148.549   11.011  165.252   11.009 -16.70316 15.57072 
1 1 1    0  -17   19 o   55.781   7.2294  2602.65  638.122  2703.46  759.545  2360.76  1176.53   56.529   8.5592   51.555   13.806 4.973877 16.24430 
1 1 1    0  -17   20 o   80.423   6.1435  5328.03  794.621  5418.64  929.782  5082.55  1530.37   80.872   7.1689   76.513   12.794 4.358536 14.66578 
1 1 1    0  -16    1 o  183.759   9.0554 27904.64  2696.59 29102.03  4093.90 26987.00  3583.89  184.878   13.763  178.788   12.447 6.089386 18.55700 
1 1 1    0  -16    2 o   73.873   5.4364  4475.89  646.240  5014.59  973.488  4051.45  864.102   77.738   7.8343   69.809   7.7701 7.928619 11.03412 
1 1 1    0  -16    3 o   73.175   6.2688  4408.44  736.185  4801.53  944.872  3801.15  1174.41   76.081   7.7729   66.701   11.266 9.380157 13.68761 
1 1 1    0  -16    4 o  143.823   7.6700 17025.58  1781.17   0.0000   0.0000 17025.58  1781.17  ?   ?   143.823   7.6700 0.000000 7.669972 
1 1 1    0  -16    5 o   73.699   13.945  4721.83  1604.41   0.0000   0.0000  4721.83  1604.41  ?   ?    73.699   13.945 0.000000 13.94452 
1 1 1    0  -16    6 f  253.516   11.219 53515.81  4609.19 56182.24  6454.10 50740.43  6584.63  256.143   15.623  242.302   16.875 13.84122 22.99678 
1 1 1    0  -16    7 o   73.850   9.0189  4561.53  1056.93  4479.29  1239.07  4781.21  2025.12   72.675   10.853   73.064   17.360 -0.3890762 20.47382 
1 1 1    0  -16    8 o   76.959   9.1037  4952.91  1113.36  5040.67  1298.16  4708.79  2165.09   77.217   10.658   72.161   18.445 5.055656 21.30274 
1 1 1    0  -16    9 o  119.482   7.7164 11774.11  1486.09 13167.75  1970.31  9935.11  2263.34  125.746   9.7452  107.854   13.227 17.89154 16.42917 
1 1 1    0  -16   10 f  103.711   7.9127  8895.62  1319.82  9991.74  1690.66  7185.32  2111.85  109.435   9.6314   90.786   14.869 18.64941 17.71619 
1 1 1    0  -16   11 o  147.870   9.1526 18139.71  2182.43 19979.91  2774.03 15150.58  3535.50  154.359   11.165  131.378   17.005 22.98039 20.34308 
1 1 1    0  -16   12 o   60.510   20.097  3168.91  2301.49   0.0000   0.0000  3168.91  2301.49  ?   ?    60.510   20.097 0.000000 20.09653 
1 1 1    0  -16   15 o  147.542   18.547 19050.11  4336.54   0.0000   0.0000 19050.11  4336.54  ?   ?   147.542   18.547 0.000000 18.54716 
1 1 1    0  -16   17 o  108.000   7.0798  9614.57  1232.23  9614.57  1232.23   0.0000   0.0000  108.000   7.0798  ?   ?  0.000000 7.079813 
1 1 1    0  -16   18 o   38.650   6.7071  1258.82  404.852  1401.38  459.095  760.245  858.580   40.725   7.2208   33.141   12.179 7.584133 14.15836 
1 1 1    0  -16   19 o   61.174   6.5713  3109.35  641.227  3050.12  760.413  3255.11  1192.97   60.228   7.9881   60.830   12.519 -0.6022491 14.85069 
1 1 1    0  -16   20 o   58.261   7.2987  2840.19  673.973  3355.40  812.782  1706.18  1205.83   63.176   8.1275   44.680   14.533 18.49623 16.65088 
1 1 1    0  -16   21 o   83.074   16.736  6211.24  2175.13  6211.24  2175.13   0.0000   0.0000   83.074   16.736  ?   ?  0.000000 16.73568 
1 1 1    0  -15    1 o  166.458   5.9885 22621.02  1615.40 23236.90  2335.83 22056.43  2236.44  167.826   8.6177  163.547   8.4674 4.278915 12.08148 
1 1 1    0  -15    2 o   88.983   6.7338  6510.98  963.818  8023.86  1309.56  4722.97  1423.67   98.491   8.2817   74.329   12.246 24.16215 14.78340 
1 1 1    0  -15    3 o   57.027   7.0799  2700.85  640.200  2842.55  827.895  2490.09  1009.69   58.093   9.0924   53.681   11.917 4.411388 14.98989 
1 1 1    0  -15    5 o  153.911   5.8317 19320.87  1454.52 20133.48  2082.85 18547.37  2032.10  156.394   8.2475  150.049   8.3907 6.345032 11.76543 
1 1 1    0  -15    6 o  114.125   5.3658 10612.06  992.373 10369.43  1404.16 10854.19  1402.70  112.214   7.7695  114.862   7.5784 -2.648148 10.85344 
1 1 1    0  -15    7 o   26.134   9.2026  495.989  484.121  582.349  716.223  423.339  656.915   29.903   11.099   27.389   10.525 2.513985 15.29567 
1 1 1    0  -15    8 o  154.205   5.6034 19383.77  1400.26 19759.24  2006.95 19027.62  1954.62  155.006   8.0172  152.119   7.9567 2.887299 11.29532 
1 1 1    0  -15    9 o   89.854   6.3724  6625.46  921.873  6759.04  1093.32  6296.88  1714.74   90.539   7.5198   85.997   12.685 4.542023 14.74665 
1 1 1    0  -15   10 o  190.038   6.4076 29498.17  1973.31 28961.54  2774.47 30047.53  2807.19  187.531   9.1296  191.035   9.0678 -3.504379 12.86755 
1 1 1    0  -15   11 f   45.651   9.9141  1786.90  712.421  1476.85  1635.28  1859.53  791.479   45.530   16.796   46.461   10.729 -0.9310570 19.93013 
1 1 1    0  -15   12 o  100.456   5.2088  8247.05  845.044  8107.36  1199.61  8384.65  1190.59   99.140   7.5229  100.874   7.3334 -1.734009 10.50583 
1 1 1    0  -15   13 o  166.242   6.1123 22587.23  1646.65 22380.14  2308.12 22801.87  2349.87  164.540   8.6871  166.058   8.7633 -1.518158 12.33943 
1 1 1    0  -15   14 o  110.756   8.2218 10140.47  1465.15 10266.24  1782.09  9878.15  2573.72  110.917   10.023  106.776   15.312 4.141487 18.30111 
1 1 1    0  -15   15 o  158.515   11.509 20964.35  2936.29 20964.35  2936.29   0.0000   0.0000  158.515   11.509  ?   ?  0.000000 11.50918 
1 1 1    0  -15   17 o  118.129   16.338 12112.64  3043.83   0.0000   0.0000 12112.64  3043.83  ?   ?   118.129   16.338 0.000000 16.33769 
1 1 1    0  -15   18 o  111.901   10.379 10506.88  1860.72 10506.88  1860.72   0.0000   0.0000  111.901   10.379  ?   ?  0.000000 10.37914 
1 1 1    0  -15   19 o   44.451   7.0537  1659.44  491.139  1659.44  491.139   0.0000   0.0000   44.451   7.0537  ?   ?  0.000000 7.053676 
1 1 1    0  -15   20 o  107.489   10.761  9782.15  1849.33   0.0000   0.0000  9782.15  1849.33  ?   ?   107.489   10.761 0.000000 10.76140 
1 1 1    0  -15   22 o  135.552   6.1700 15049.07  1355.33 15387.27  1689.53 14438.57  2269.99  136.465   7.6710  130.942   10.794 5.523865 13.24208 
1 1 1    0  -14    1 o  126.880   7.1038 13189.62  1454.76 15591.73  2027.40 10640.23  2088.63  137.507   9.1505  112.833   11.587 24.67421 14.76475 
1 1 1    0  -14    2 o  131.886   5.1458 14151.08  1099.79 15284.16  1605.42 13149.13  1509.67  136.599   7.2787  126.650   7.3877 9.949463 10.37102 
1 1 1    0  -14    3 o  116.208   5.9567 11028.50  1117.98 11331.17  1389.81 10473.53  1881.92  117.561   7.3317  112.314   10.460 5.246735 12.77363 
1 1 1    0  -14    4 f   88.711   5.0002  6420.22  715.885  6617.52  1025.96  6233.01  999.388   89.761   7.1114   87.093   7.1439 2.668770 10.08008 
1 1 1    0  -14    5 o  126.323   5.1443 12980.87  1053.09 12757.20  1502.36 13196.93  1476.55  124.741   7.4663  126.930   7.2081 -2.188774 10.37803 
1 1 1    0  -14    6 o  125.189   5.3760 12754.60  1090.65 12679.59  1529.80 12832.14  1555.33  124.317   7.6305  125.049   7.7128 -0.7316208 10.84954 
1 1 1    0  -14    7 o  133.076   5.4797 14417.04  1181.71 14696.80  1674.11 14139.22  1668.29  133.828   7.7526  131.229   7.8814 2.599350 11.05525 
1 1 1    0  -14    8 o  194.674   6.2096 30901.38  1958.97 31306.23  2780.08 30502.12  2760.83  195.332   8.7827  192.793   8.8368 2.539780 12.45889 
1 1 1    0  -14    9 o  164.506   6.0018 22062.99  1600.00 22402.17  2252.22 21717.39  2273.42  165.061   8.4483  162.450   8.6671 2.611023 12.10343 
1 1 1    0  -14   10 f  135.655   6.4160 15019.98  1410.43 15222.93  2556.81 14931.21  1691.00  134.923   11.813  134.807   7.7735 0.1163177 14.14108 
1 1 1    0  -14   11 o  170.590   7.0508 23791.75  1949.17 24044.64  3475.21 23675.69  2354.36  169.349   12.757  169.598   8.5944 -0.2487183 15.38188 
1 1 1    0  -14   12 o   68.159   5.4225  3808.16  593.983  3894.73  853.715  3726.93  826.961   68.514   7.8298   67.017   7.7580 1.496895 11.02233 
1 1 1    0  -14   13 o  204.306   6.8601 34133.43  2271.26 34440.53  3207.46 33824.55  3216.67  204.296   9.6882  202.416   9.8063 1.880066 13.78499 
1 1 1    0  -14   14 o  110.146   5.9213  9931.92  1053.05  9094.10  1663.72 10491.91  1360.19  104.398   9.9546  112.881   7.4780 -8.482811 12.45052 
1 1 1    0  -14   15 o   98.848   4.9052  7959.94  785.748  8376.16  1016.78  7342.88  1238.04  101.044   6.2401   94.146   8.1965 6.897736 10.30157 
1 1 1    0  -14   16 f  137.051   5.7161 15318.92  1269.51 13989.21  1451.00 19659.24  2621.51  130.601   6.8802  153.705   10.589 -23.10373 12.62814 
1 1 1    0  -14   17 f   40.802   16.856  524.049  1811.14   0.0000   0.0000  524.049  1811.14  ?   ?    40.802   16.856 0.000000 16.85637 
1 1 1    0  -14   18 o   34.071   16.699 -5680.4790  3126.82   0.0000   0.0000 -5680.4790  3126.82  ?   ?    34.071   16.699 0.000000 16.69930 
1 1 1    0  -14   20 o  152.004   7.4209 18978.22  1827.96 18978.22  1827.96   0.0000   0.0000  152.004   7.4209  ?   ?  0.000000 7.420902 
1 1 1    0  -14   21 f   35.364   8.4553  1075.89  478.008  1154.89  521.303  658.632  1197.99   36.602   8.8795   35.367   14.029 1.235706 16.60274 
1 1 1    0  -14   22 o  120.930   7.1813 12094.12  1401.01 12413.90  1850.32 11664.45  2144.78  121.631   9.4618  116.949   11.464 4.682175 14.86466 
1 1 1    0  -14   23 o  139.304   6.0627 15887.70  1368.63 16721.00  1759.82 14612.29  2177.18  142.278   7.6609  131.971   10.261 10.30710 12.80535 
1 1 1    0  -13    1 o  168.615   5.6678 23120.42  1548.69 23457.46  2203.65 22791.50  2176.95  169.532   8.0211  167.105   8.0390 2.426529 11.35623 
1 1 1    0  -13    2 o  108.709   4.6307  9597.85  815.775  9850.86  1192.57  9375.34  1118.36  109.787   6.7357  107.130   6.4723 2.656708 9.341307 
1 1 1    0  -13    3 o  124.963   7.5033 12773.69  1512.42 12892.75  2253.90 12676.17  2039.86  124.814   11.265  123.978   10.245 0.8362503 15.22670 
1 1 1    0  -13    4 o  400.433   16.560 133708.09 10746.24 126738.30 15234.81 140610.00 15160.43  382.644   24.701  404.596   23.220 -21.95264 33.90109 
1 1 1    0  -13    5 o  214.734   9.6931 37739.13  3373.01 36426.50  4847.87 38970.84  4696.08  209.252   14.384  216.824   13.431 -7.571503 19.67962 
1 1 1    0  -13    6 o  242.589   10.565 48273.68  4153.25 46861.68  5925.80 49636.99  5822.72  236.878   15.523  244.150   14.786 -7.272690 21.43836 
1 1 1    0  -13    7 o  105.501   7.0146  9109.51  1192.43  9374.13  1837.72  8917.09  1567.13  106.314   10.817  103.961   9.4038 2.352448 14.33352 
1 1 1    0  -13    8 o  151.336   10.752 18912.12  2619.78   0.0000   0.0000 18912.12  2619.78  ?   ?   151.336   10.752 0.000000 10.75234 
1 1 1    0  -13    9 o  109.411   7.0831  9804.15  1249.12  9462.21  1925.17 10052.78  1641.58  106.591   11.318  110.382   9.2628 -3.790627 14.62558 
1 1 1    0  -13   10 o  188.107   9.0617 29012.65  2762.29 25588.04  3981.89 32189.56  3835.19  174.645   14.192  196.895   12.078 -22.24948 18.63595 
1 1 1    0  -13   11 o  173.037   8.6378 24547.18  2422.14 21625.97  3516.78 27183.39  3340.84  160.494   13.651  180.956   11.452 -20.46255 17.81859 
1 1 1    0  -13   12 o  188.464   8.8438 29162.64  2700.99 29340.05  3926.93 29003.35  3720.93  187.192   13.026  186.397   12.389 0.7949371 17.97703 
1 1 1    0  -13   13 o  227.400   9.8915 42619.72  3645.10 39900.51  5134.52 45382.64  5175.62  217.405   14.659  232.436   13.802 -15.03143 20.13471 
1 1 1    0  -13   14 o  134.714   5.3625 14781.22  1170.67 16157.98  1595.57 13175.94  1722.91  140.590   7.0033  126.429   8.4581 14.16106 10.98118 
1 1 1    0  -13   15 o  123.217   5.0760 12365.18  1013.56 13386.95  1377.08 11157.35  1497.22  127.799   6.6724  116.341   7.9898 11.45809 10.40956 
1 1 1    0  -13   16 o  104.292   5.1323  8864.40  867.408  6430.89  1239.33 11201.15  1214.44   87.920   8.8174  116.869   6.4372 -28.94994 10.91713 
1 1 1    0  -13   17 o  188.082   7.3323 28984.12  2234.82 29776.97  3665.19 28514.89  2819.61  188.516   12.061  185.668   9.4019 2.847778 15.29237 
1 1 1    0  -13   18 o  199.670   13.237 33419.69  4258.71 33419.69  4258.71   0.0000   0.0000  199.670   13.237  ?   ?  0.000000 13.23671 
1 1 1    0  -13   19 o   37.013   16.870 -1191.6390  2235.40   0.0000   0.0000 -1191.6390  2235.40  ?   ?    37.013   16.870 0.000000 16.87030 
1 1 1    0  -13   20 o   85.160   6.0151  5957.23  824.774  5957.23  824.774   0.0000   0.0000   85.160   6.0151  ?   ?  0.000000 6.015140 
1 1 1    0  -13   21 o  100.794   8.7051  8446.12  1407.94  8446.12  1407.94   0.0000   0.0000  100.794   8.7051  ?   ?  0.000000 8.705118 
1 1 1    0  -13   22 o   66.462   6.9323  3671.96  735.644  4113.56  891.467  2729.38  1302.41   70.109   7.9892   55.206   14.406 14.90287 16.47273 
1 1 1    0  -13   23 o   53.318   7.1844  2380.98  604.948  2888.90  721.009  1173.14  1111.86   58.670   7.7750   39.082   13.926 19.58838 15.94971 
1 1 1    0  -13   24 o   96.488   6.1903  7657.48  962.824  7826.79  1169.83  7301.95  1695.19   97.224   7.4824   92.526   11.558 4.697823 13.76838 
1 1 1    0  -12    1 o  155.482   7.9561 19735.18  1997.92 19686.27  2938.84 19777.21  2724.31  154.595   11.820  155.142   10.905 -0.5469360 16.08252 
1 1 1    0  -12    2 o   29.491   11.001  538.733  705.355   0.0000   0.0000  538.733  705.355  ?   ?    29.491   11.001 0.000000 11.00058 
1 1 1    0  -12    3 o  298.047   17.982 73953.85  8644.39 73953.85  8644.39   0.0000   0.0000  298.047   17.982  ?   ?  0.000000 17.98175 
1 1 1    0  -12    4 o  194.378   7.4103 30738.84  2334.19 28865.78  4121.70 31623.18  2832.11  186.968   13.699  196.981   8.8722 -10.01303 16.32105 
1 1 1    0  -12    5 o  170.062   5.7685 23492.45  1589.74 25184.11  2292.32 21924.94  2206.60  175.871   8.0431  163.858   8.3375 12.01236 11.58473 
1 1 1    0  -12    6 o  188.761   6.2037 28957.33  1897.67 28689.55  2678.06 29227.39  2689.40  187.599   8.8091  189.355   8.7644 -1.756088 12.42641 
1 1 1    0  -12    7 o  165.874   5.7248 22354.82  1538.83 21404.73  2173.29 23310.07  2179.20  161.857   8.3138  169.167   7.9492 -7.310211 11.50260 
1 1 1    0  -12    8 o  133.879   10.565 14758.34  2273.39   0.0000   0.0000 14758.34  2273.39  ?   ?   133.879   10.565 0.000000 10.56454 
1 1 1    0  -12    9 o  380.138   10.860 118472.10  6689.86 120727.40  9467.14 116222.80  9454.65  381.543   15.312  374.199   15.591 7.344299 21.85263 
1 1 1    0  -12   10 o  158.059   5.4953 20310.45  1407.56 20180.58  1997.32 20438.59  1983.93  157.281   7.8364  158.297   7.7339 -1.016190 11.01010 
1 1 1    0  -12   11 o  124.314   5.0187 12560.99  1011.04 12900.01  1432.56 12224.54  1427.12  125.593   7.0674  122.222   7.2376 3.370560 10.11590 
1 1 1    0  -12   12 o   35.737   11.119  1048.06  712.466   0.0000   0.0000  1048.06  712.466  ?   ?    35.737   11.119 0.000000 11.11863 
1 1 1    0  -12   13 o  124.711   6.9500 12736.55  1398.99 14080.35  1925.98 11235.60  2035.49  130.654   9.1543  116.178   10.940 14.47550 14.26514 
1 1 1    0  -12   14 o  122.311   6.8434 12255.56  1350.98 13688.70  1869.33 10688.57  1954.68  128.785   9.0138  113.255   10.780 15.53047 14.05227 
1 1 1    0  -12   15 o  157.165   5.6339 20126.17  1434.89 20817.82  1964.21 19334.71  2101.19  159.479   7.6003  153.276   8.4925 6.203186 11.39678 
1 1 1    0  -12   16 o   65.154   4.6831  3471.77  491.167  3611.12  612.859  3221.57  821.239   66.301   5.7613   62.100   8.3742 4.201565 10.16464 
1 1 1    0  -12   17 o  195.157   5.9102 31093.40  1869.14 28276.21  2569.20 34261.09  2724.34  185.345   8.5538  204.136   8.2354 -18.79057 11.87392 
1 1 1    0  -12   18 o  117.017   9.7738 11389.86  1836.43 11389.86  1836.43   0.0000   0.0000  117.017   9.7738  ?   ?  0.000000 9.773770 
1 1 1    0  -12   19 o   40.725   11.995  1401.61  845.032  1401.61  845.032   0.0000   0.0000   40.725   11.995  ?   ?  0.000000 11.99466 
1 1 1    0  -12   20 o  121.737   16.442 12820.43  3160.71   0.0000   0.0000 12820.43  3160.71  ?   ?   121.737   16.442 0.000000 16.44232 
1 1 1    0  -12   21 f  106.009   7.2582  9269.12  1239.39 12633.56  1673.01  5176.80  1845.13  123.490   8.4102   76.468   15.422 47.02209 17.56628 
1 1 1    0  -12   22 o   86.402   8.2593  6208.72  1142.34  6208.72  1142.34   0.0000   0.0000   86.402   8.2593  ?   ?  0.000000 8.259261 
1 1 1    0  -12   23 o  149.544   5.4493 18307.01  1320.59 16317.58  1685.52 21469.68  2125.19  140.385   7.4354  160.728   8.1864 -20.34242 11.05904 
1 1 1    0  -12   24 o   51.424   6.6854  2205.71  543.952  2389.85  610.475  1496.22  1198.29   53.437   7.2358   42.764   14.503 10.67290 16.20787 
1 1 1    0  -11    1 o  116.315   6.2131 11019.81  1166.88  8244.00  2252.53 12037.94  1364.19   99.232   14.430  121.508   6.9570 -22.27602 16.01986 
1 1 1    0  -11    2 o  444.228   14.244 161873.50 10253.88 158121.20 12559.46 169374.30 17757.18  437.592   17.711  448.459   24.527 -10.86734 30.25318 
1 1 1    0  -11    3 o  171.432   5.5602 23857.17  1544.69 24202.89  2207.83 23525.67  2161.93  172.507   7.8977  170.081   7.8439 2.426254 11.13106 
1 1 1    0  -11    4 o  148.508   6.0662 17909.41  1459.88 17185.64  2483.24 18291.68  1804.69  144.758   10.661  150.002   7.4242 -5.243164 12.99114 
1 1 1    0  -11    5 o  271.431   11.493 60173.91  5055.23 70575.32  7140.18 49719.88  7158.22  292.738   15.103  244.639   18.186 48.09926 23.63951 
1 1 1    0  -11    6 o  251.744   10.756 51718.43  4388.19 54274.13  6187.32 49131.90  6224.53  256.625   14.943  243.869   15.836 12.75630 21.77321 
1 1 1    0  -11    7 o  129.404   7.5211 13662.94  1570.39 15570.74  2120.24 11344.47  2337.32  137.899   9.5466  117.094   12.511 20.80488 15.73760 
1 1 1    0  -11    8 o   91.713   6.4549  6868.15  953.234  6200.33  1271.77  7724.34  1440.01   86.753   9.1860   96.919   9.2820 -10.16689 13.05905 
1 1 1    0  -11    9 o  141.460   7.3534 16322.29  1679.88 16199.07  2315.68 16459.18  2440.67  140.487   10.242  141.531   10.721 -1.043976 14.82707 
1 1 1    0  -11   10 o  146.223   5.9403 17375.63  1407.60 16582.71  2385.44 17799.20  1743.49  142.037   10.437  147.885   7.2751 -5.847305 12.72206 
1 1 1    0  -11   11 o  314.461   9.3243 80800.60  4751.58 83593.98  6725.41 78016.59  6714.12  318.583   13.027  307.599   13.469 10.98370 18.73827 
1 1 1    0  -11   12 o  154.537   5.2453 19410.18  1313.58 19174.57  1825.86 19662.97  1891.25  153.370   7.3463  155.289   7.5154 -1.919266 10.50949 
1 1 1    0  -11   13 o  161.689   6.7451 21308.33  1767.35 24909.76  2962.78 19318.92  2202.04  173.770   10.571  153.373   8.8980 20.39740 13.81775 
1 1 1    0  -11   14 o  210.634   9.4018 36425.85  3209.20 38387.27  4510.68 34415.29  4566.82  214.576   13.034  202.695   13.989 11.88031 19.11970 
1 1 1    0  -11   15 o  100.540   6.2782  8275.75  1017.78  9190.04  1397.57  7243.30  1485.13  105.594   8.2324   93.271   9.9805 12.32243 12.93765 
1 1 1    0  -11   16 o  130.952   5.2789 13962.24  1120.24 15997.97  1533.18 11630.63  1640.82  139.957   6.7599  118.750   8.5843 21.20703 10.92647 
1 1 1    0  -11   17 o  151.652   5.7551 18753.56  1414.36 16636.90  1642.10 24836.68  2783.79  142.602   7.1059  173.163   9.9623 -30.56151 12.23689 
1 1 1    0  -11   18 o  115.170   6.3301 10873.24  1176.88 12620.66  1357.59  5588.92  2360.83  124.003   6.7816   78.639   18.784 45.36395 19.97022 
1 1 1    0  -11   19 o   80.061   7.6828  5301.93  984.540  4844.63  1175.52  6376.46  1801.94   76.009   9.7697   86.283   13.316 -10.27481 16.51526 
1 1 1    0  -11   20 o   15.523   7.5008 -911.1530  572.112 -751.6678  853.229 -1041.4320  771.158   21.626   10.058   18.783   8.9801 2.842855 13.48373 
1 1 1    0  -11   21 o   58.016   11.128  2886.03  1008.19   0.0000   0.0000  2886.03  1008.19  ?   ?    58.016   11.128 0.000000 11.12829 
1 1 1    0  -11   22 o  118.635   6.6842 11569.89  1279.80 10439.19  1679.26 13136.63  1976.72  111.895   9.3465  125.438   9.8023 -13.54269 13.54403 
1 1 1    0  -11   23 o   41.833   8.2308  1493.52  538.104  1493.52  538.104   0.0000   0.0000   41.833   8.2308  ?   ?  0.000000 8.230756 
1 1 1    0  -11   24 o  130.024   9.9196 14241.40  2074.37 14241.40  2074.37   0.0000   0.0000  130.024   9.9196  ?   ?  0.000000 9.919637 
1 1 1    0  -10    1 o  345.509   20.060 99172.40 11183.31 99172.40 11183.31   0.0000   0.0000  345.509   20.060  ?   ?  0.000000 20.05990 
1 1 1    0  -10    2 o  197.438   12.413 31970.48  3951.47 31970.48  3951.47   0.0000   0.0000  197.438   12.413  ?   ?  0.000000 12.41336 
1 1 1    0  -10    3 o  176.258   8.0788 25260.08  2307.55 26554.00  3252.72 23949.08  3274.11  180.087   11.201  170.872   11.898 9.214981 16.34127 
1 1 1    0  -10    4 o  151.317   7.4152 18606.68  1818.30 20492.94  2554.25 16668.71  2589.03  158.301   10.008  142.507   11.304 15.79398 15.09782 
1 1 1    0  -10    5 f  118.727   5.2165 11438.23  1003.66 11357.41  1221.05 11606.58  1762.26  118.091   6.4045  119.064   9.2049 -0.9732895 11.21373 
1 1 1    0  -10    6 o   76.584   4.0481  4769.77  500.609  5029.47  738.531  4549.01  680.911   78.497   5.8477   74.649   5.6711 3.848091 8.146008 
1 1 1    0  -10    7 f  391.513   12.530 125275.40  7949.96 133004.00  9741.07 109859.90 13757.30  402.684   14.927  362.008   23.580 40.67593 27.90742 
1 1 1    0  -10    8 o  321.380   13.108 84507.45  6826.75 84059.76  9640.89 84957.66  9668.15  318.392   18.768  320.113   18.719 -1.721252 26.50743 
1 1 1    0  -10    9 o  294.089   12.499 70740.46  5956.70 78470.36  8391.92 62891.04  8456.54  308.121   16.871  274.965   19.097 33.15604 25.48161 
1 1 1    0  -10   10 o  299.307   12.180 73292.11  5907.70 69926.20  8318.69 76717.02  8391.28  290.273   17.770  304.357   17.082 -14.08398 24.64916 
1 1 1    0  -10   12 o  131.540   5.8069 14061.71  1237.82 15999.37  2112.27 13048.26  1527.61  139.666   9.3871  126.367   7.4932 13.29939 12.01104 
1 1 1    0  -10   13 o  368.401   10.700 111298.40  6388.15 114431.30  9014.81 108138.50  9053.72  371.427   14.977  360.781   15.486 10.64545 21.54333 
1 1 1    0  -10   14 o  204.490   6.6326 34069.41  2197.94 25552.10  3703.08 38702.06  2731.03  175.234   13.136  217.734   7.7401 -42.50018 15.24667 
1 1 1    0  -10   15 o  163.958   7.8032 21978.56  2073.30 22666.25  2897.87 21257.40  2967.55  165.473   10.867  160.015   11.521 5.458069 15.83773 
1 1 1    0  -10   16 o   29.448   9.7303  681.677  539.791  681.677  539.791   0.0000   0.0000   29.448   9.7303  ?   ?  0.000000 9.730334 
1 1 1    0  -10   17 o  203.579   6.8052 33854.34  2245.07 36871.65  3136.90 30685.81  3214.54  211.771   9.1406  192.542   10.340 19.22885 13.80113 
1 1 1    0  -10   18 o  343.237   12.256 98303.66  6816.83 111574.10 11715.38 91510.74  8381.88  356.250   20.378  328.071   15.766 28.17917 25.76441 
1 1 1    0  -10   20 o  128.558   7.0250 13554.46  1457.99 13971.03  2187.13 13221.27  1956.00  129.577   10.506  126.297   9.6295 3.279831 14.25162 
1 1 1    0  -10   21 o  229.861   14.871 44658.04  5509.55   0.0000   0.0000 44658.04  5509.55  ?   ?   229.861   14.871 0.000000 14.87059 
1 1 1    0  -10   22 f  111.476   10.760 10441.41  1919.58   0.0000   0.0000 10441.41  1919.58  ?   ?   111.476   10.760 0.000000 10.75969 
1 1 1    0  -10   23 o  124.727   11.094 13095.45  2219.00   0.0000   0.0000 13095.45  2219.00  ?   ?   124.727   11.094 0.000000 11.09429 
1 1 1    0  -10   24 o   37.882   8.1709  1233.41  486.862  1233.41  486.862   0.0000   0.0000   37.882   8.1709  ?   ?  0.000000 8.170893 
1 1 1    0  -10   25 o   60.706   7.3019  3075.81  703.920  3075.81  703.920   0.0000   0.0000   60.706   7.3019  ?   ?  0.000000 7.301890 
1 1 1    0   -9    1 o  316.040   18.480 82749.45  9423.23   0.0000   0.0000 82749.45  9423.23  ?   ?   316.040   18.480 0.000000 18.47980 
1 1 1    0   -9    2 o  284.391   11.902 66052.26  5485.04 66052.26  5485.04   0.0000   0.0000  284.391   11.902  ?   ?  0.000000 11.90168 
1 1 1    0   -9    3 o  424.708   24.518 151419.70 16802.46 151419.70 16802.46   0.0000   0.0000  424.708   24.518  ?   ?  0.000000 24.51754 
1 1 1    0   -9    4 o  158.583   5.3320 20407.71  1370.25 19613.77  1934.96 21206.37  1940.71  155.342   7.6865  161.543   7.4134 -6.201248 10.67895 
1 1 1    0   -9    5 o  241.214   7.1110 47266.64  2779.63 47053.62  3931.25 47479.61  3930.73  240.355   10.093  241.446   10.046 -1.091339 14.24054 
1 1 1    0   -9    6 o  105.005   4.7753  8944.18  812.582  8065.45  1394.29  9396.14  999.953   99.197   8.7637  107.443   5.7641 -8.246513 10.48944 
1 1 1    0   -9    7 o  177.376   5.6219 25533.30  1615.97 25899.79  2285.76 25167.09  2284.89  178.506   7.9017  175.955   8.0132 2.550919 11.25384 
1 1 1    0   -9    8 o  117.267   4.3815 11153.49  832.630 12304.88  1197.93 10077.37  1158.11  123.118   6.0042  111.216   6.4535 11.90187 8.814658 
1 1 1    0   -9    9 o  253.568   7.1280 52239.18  2929.00 55889.84  4154.35 48630.84  4130.21  261.963   9.7860  244.275   10.434 17.68880 14.30482 
1 1 1    0   -9   10 o  149.891   11.180 18432.90  2696.02   0.0000   0.0000 18432.90  2696.02  ?   ?   149.891   11.180 0.000000 11.17964 
1 1 1    0   -9   11 o  104.378   6.8863  8891.80  1158.26 10267.89  1554.31  7173.37  1736.92  111.985   8.6314   92.968   11.794 19.01685 14.61523 
1 1 1    0   -9   12 f  138.315   7.6638 15612.67  1711.07 18824.78  2354.54 12017.90  2490.85  151.628   9.6323  120.403   12.971 31.22516 16.15616 
1 1 1    0   -9   13 o  126.125   5.4048 12921.83  1104.69 11443.78  1829.41 13770.09  1385.90  117.985   9.6527  129.953   6.6026 -11.96860 11.69482 
1 1 1    0   -9   14 o  191.202   7.2523 29785.43  2247.09 33323.96  3855.22 27964.69  2765.43  200.974   11.890  184.951   9.2268 16.02306 15.05026 
1 1 1    0   -9   16 o  150.206   7.2132 18426.22  1755.78 17523.63  2437.08 19400.28  2531.72  145.511   10.404  153.183   10.258 -7.672073 14.61052 
1 1 1    0   -9   17 o  174.029   6.7412 24729.99  1901.15 26884.57  2328.62 20422.96  3292.35  181.184   7.9309  155.973   13.148 25.21135 15.35508 
1 1 1    0   -9   18 f   45.770   6.3666  1741.95  459.427  2067.42  567.107  1120.47  783.658   49.772   7.2437   36.945   11.686 12.82634 13.74879 
1 1 1    0   -9   19 o  108.909   6.4149  9726.68  1127.17  9941.08  1675.70  9549.51  1523.30  109.326   9.5543  107.337   8.8360 1.989098 13.01381 
1 1 1    0   -9   20 o   84.012   5.9934  5791.98  810.610  6626.13  1300.53  5262.04  1036.60   89.188   9.1268   79.617   8.1491 9.570824 12.23547 
1 1 1    0   -9   21 o  178.790   6.7790 26110.90  1964.10 26444.15  3477.11 25954.74  2380.20  177.977   12.128  177.908   8.2558 0.6881714E-01 14.67140 
1 1 1    0   -9   22 o   67.306   8.1634  3773.76  872.175  3773.76  872.175   0.0000   0.0000   67.306   8.1634  ?   ?  0.000000 8.163376 
1 1 1    0   -9   23 o   97.225   10.592  7970.12  1641.90   0.0000   0.0000  7970.12  1641.90  ?   ?    97.225   10.592 0.000000 10.59241 
1 1 1    0   -9   24 o  252.876   11.189 53776.88  4585.25   0.0000   0.0000 53776.88  4585.25  ?   ?   252.876   11.189 0.000000 11.18919 
1 1 1    0   -9   25 o  184.236   8.3678 28179.12  2498.29 28179.12  2498.29   0.0000   0.0000  184.236   8.3678  ?   ?  0.000000 8.367803 
1 1 1    0   -9   26 o   35.834   8.6989  1106.07  500.061  2861.55  1565.19  906.508  527.719   56.372   16.245   32.634   9.4411 23.73889 18.78930 
1 1 1    0   -8    1 o  167.494   11.025 23053.71  2975.70   0.0000   0.0000 23053.71  2975.70  ?   ?   167.494   11.025 0.000000 11.02477 
1 1 1    0   -8    2 o  208.747   8.9968 35541.09  3043.45   0.0000   0.0000 35541.09  3043.45  ?   ?   208.747   8.9968 0.000000 8.996812 
1 1 1    0   -8    3 o  288.681   11.894 68273.55  5564.31 68273.55  5564.31   0.0000   0.0000  288.681   11.894  ?   ?  0.000000 11.89426 
1 1 1    0   -8    4 o  155.752   7.3709 19733.04  1860.42 19733.04  1860.42   0.0000   0.0000  155.752   7.3709  ?   ?  0.000000 7.370928 
1 1 1    0   -8    5 o  340.817   19.920 96831.26 10954.17 96831.26 10954.17   0.0000   0.0000  340.817   19.920  ?   ?  0.000000 19.92031 
1 1 1    0   -8    6 o  243.195   10.294 48213.01  4056.82 48213.01  4056.82   0.0000   0.0000  243.195   10.294  ?   ?  0.000000 10.29377 
1 1 1    0   -8    7 o  117.140   4.4589 11129.78  846.429 10891.24  1196.53 11368.72  1197.54  115.638   6.4101  118.166   6.2763 -2.527580 8.971149 
1 1 1    0   -8    8 o  432.906   12.134 152951.91  8512.40 156120.50 12039.60 149784.50 12037.09  435.840   17.046  426.776   17.405 9.063812 24.36179 
1 1 1    0   -8    9 o  175.808   7.9505 25122.68  2265.12   0.0000   0.0000 25122.68  2265.12  ?   ?   175.808   7.9505 0.000000 7.950538 
1 1 1    0   -8   10 o  264.235   7.9325 56757.57  3396.68 65457.15  4800.77 48037.25  4806.49  283.424   10.452  242.235   12.285 41.18904 16.12959 
1 1 1    0   -8   11 o  359.981   10.400 105626.00  6067.10 111093.90  8566.24 100122.40  8594.16  368.193   14.357  349.307   15.182 18.88596 20.89556 
1 1 1    0   -8   12 o  275.389   11.559 61951.22  5158.56 62912.85  7253.23 60966.95  7338.13  275.962   16.291  271.494   16.761 4.467468 23.37383 
1 1 1    0   -8   13 o  203.161   9.1925 33643.54  3026.42 35984.05  4244.32 31222.63  4316.60  209.201   12.578  194.525   13.783 14.67581 18.65918 
1 1 1    0   -8   14 o   66.489   5.0228  3610.34  537.201  1917.99  672.651  6590.59  892.630   47.709   9.0311   89.826   6.1695 -42.11767 10.93726 
1 1 1    0   -8   15 o  132.132   6.9941 14261.73  1492.27 16045.93  2085.20 12388.63  2136.52  139.767   9.2588  122.389   10.886 17.37770 14.29089 
1 1 1    0   -8   16 o  172.069   8.2579 24212.86  2302.66 28379.86  3235.80 19937.78  3277.50  185.378   10.818  154.513   13.217 30.86525 17.07965 
1 1 1    0   -8   17 o  114.584   4.7238 10676.80  877.138  9931.23  1243.00 11416.31  1237.94  110.056   7.0060  118.122   6.4920 -8.066109 9.551448 
1 1 1    0   -8   18 o   94.050   4.2194  7189.47  643.087  7073.43  913.755  7303.36  905.229   92.934   6.1012   94.464   5.9437 -1.529846 8.517751 
1 1 1    0   -8   19 o   49.560   6.3980  2038.64  501.845  1623.06  889.126  2232.93  607.941   43.488   12.148   51.697   7.4737 -8.209206 14.26326 
1 1 1    0   -8   20 o   81.094   6.4779  5412.51  844.191  3543.19  1290.68  6810.12  1116.01   63.881   12.912   90.766   7.6589 -26.88481 15.01254 
1 1 1    0   -8   21 o  159.798   6.5752 20862.74  1702.69 19468.63  3006.08 21521.28  2066.08  152.360   12.279  162.011   7.8695 -9.651016 14.58462 
1 1 1    0   -8   22 o  105.646   10.744  9326.60  1813.78   0.0000   0.0000  9326.60  1813.78  ?   ?   105.646   10.744 0.000000 10.74391 
1 1 1    0   -8   23 o   51.792   4.9441  2206.88  409.920  1930.23  591.364  2462.76  568.728   47.816   7.9082   54.442   6.5799 -6.625340 10.28759 
1 1 1    0   -8   24 o  210.189   7.9014 36415.33  2691.33 36358.32  4765.72 36442.02  3261.13  205.600   14.395  209.415   9.6096 -3.815323 17.30739 
1 1 1    0   -8   25 o  118.138   9.4550 11754.20  1794.96   0.0000   0.0000 11754.20  1794.96  ?   ?   118.138   9.4550 0.000000 9.455041 
1 1 1    0   -8   26 o   43.405   15.830  1427.02  1446.70  1427.02  1446.70   0.0000   0.0000   43.405   15.830  ?   ?  0.000000 15.83016 
1 1 1    0   -7    1 o  150.034   7.0669 18347.64  1718.20 19790.07  2437.40 16922.84  2422.46  155.113   9.7463  143.210   10.512 11.90254 14.33474 
1 1 1    0   -7    2 o  194.418   12.333 31293.73  3865.38   0.0000   0.0000 31293.73  3865.38  ?   ?   194.418   12.333 0.000000 12.33256 
1 1 1    0   -7    3 o  223.307   13.776 41435.64  4960.79   0.0000   0.0000 41435.64  4960.79  ?   ?   223.307   13.776 0.000000 13.77579 
1 1 1    0   -7    4 o  181.995   11.715 27340.55  3436.66   0.0000   0.0000 27340.55  3436.66  ?   ?   181.995   11.715 0.000000 11.71476 
1 1 1    0   -7    6 o  136.359   9.7163 15256.50  2133.00 15256.50  2133.00   0.0000   0.0000  136.359   9.7163  ?   ?  0.000000 9.716344 
1 1 1    0   -7    7 o  329.941   13.239 89234.10  7078.51 94462.37 10020.95 84027.52 10000.14  337.194   18.408  317.474   19.532 19.72003 26.83996 
1 1 1    0   -7    8 o   84.231   5.4952  5782.73  745.980  6456.22  1047.74  5090.31  1062.36   88.831   7.3442   78.656   8.4680 10.17493 11.20914 
1 1 1    0   -7    9 f  326.563   9.3240 86779.98  4934.29 88617.93  6972.47 84936.05  6983.84  329.326   13.065  322.348   13.369 6.977448 18.69312 
1 1 1    0   -7   10 o  420.570   12.005 144334.41  8181.99 159350.80 11567.43 129299.00 11574.73  440.636   16.199  396.318   18.022 44.31805 24.23280 
1 1 1    0   -7   11 o  119.497   4.4977 11582.36  870.977 11649.03  1222.15 11513.56  1241.58  119.613   6.3276  118.900   6.4680 0.7127228 9.048370 
1 1 1    0   -7   12 o  384.903   14.943 121533.10  9320.67 131968.30 13204.09 111169.20 13158.85  398.438   20.520  364.731   22.371 33.70667 30.35674 
1 1 1    0   -7   13 o  203.039   8.4792 33553.85  2789.91 37876.28  3975.74 29360.35  3916.00  215.026   11.451  188.952   12.866 26.07376 17.22334 
1 1 1    0   -7   14 o  208.715   6.4844 35409.43  2193.21 34846.00  3102.10 35972.55  3101.24  206.707   9.2607  210.043   9.1111 -3.336563 12.99126 
1 1 1    0   -7   15 o  247.874   8.5925 50141.09  3451.48 52875.97  5965.80 48765.13  4231.57  252.439   14.646  243.971   10.703 8.468979 18.14023 
1 1 1    0   -7   16 o  115.623   6.2880 10915.87  1173.75 10374.33  1616.45 11519.85  1707.12  112.260   8.9602  118.330   8.9692 -6.070488 12.67794 
1 1 1    0   -7   17 o  146.331   5.2481 17422.07  1244.49 17246.06  1761.15 17597.60  1758.81  145.086   7.5163  146.580   7.4287 -1.493423 10.56790 
1 1 1    0   -7   18 o   68.710   4.3381  3852.91  480.547  3746.25  689.885  3953.43  669.753   67.463   6.3864   69.378   6.0167 -1.914909 8.774256 
1 1 1    0   -7   19 o   67.699   5.3438  3756.16  581.490  6176.65  996.918  2507.99  715.887   86.609   7.1674   54.682   8.3431 31.92706 10.99902 
1 1 1    0   -7   20 o  116.987   6.8220 11239.47  1287.70 10353.18  1900.84 11991.21  1750.60  111.179   10.682  120.252   9.0497 -9.072739 13.99992 
1 1 1    0   -7   21 o  121.465   4.7571 12012.96  936.374 11776.56  1332.62 12243.51  1316.00  119.751   6.8962  122.161   6.6729 -2.410057 9.596128 
1 1 1    0   -7   22 o  100.369   8.6876  8333.58  1399.10  8333.58  1399.10   0.0000   0.0000  100.369   8.6876  ?   ?  0.000000 8.687601 
1 1 1    0   -7   23 o  140.957   5.1030 16201.22  1165.65 16422.82  1667.22 15989.30  1630.36  141.269   7.3077  139.406   7.2418 1.862534 10.28809 
1 1 1    0   -7   24 o  165.624   6.4059 22473.03  1719.32 21273.06  2914.70 23113.38  2129.21  158.904   11.395  167.509   7.8438 -8.605530 13.83330 
1 1 1    0   -7   25 o   85.881   6.6673  6108.69  920.629  7171.49  1636.16  5616.32  1113.65   91.363   11.291   81.758   8.5312 9.605583 14.15174 
1 1 1    0   -7   26 o   39.355   8.8892  1335.72  553.531   0.0000   0.0000  1335.72  553.531  ?   ?    39.355   8.8892 0.000000 8.889204 
1 1 1    0   -6    1 o  168.089   5.4020 22967.37  1471.46 23784.79  2081.89 22151.41  2080.03  170.795   7.5219  164.789   7.7890 6.006042 10.82810 
1 1 1    0   -6    2 f  119.899   4.3500 11672.77  845.212 11240.57  1194.93 12105.52  1195.69  117.355   6.3064  121.981   6.0488 -4.626373 8.738315 
1 1 1    0   -6    3 o  169.093   5.4525 23245.81  1494.08 23987.15  2113.81 22505.67  2112.09  171.495   7.6060  166.080   7.8476 5.415375 10.92874 
1 1 1    0   -6    4 f  188.628   8.3973 29068.19  2566.85   0.0000   0.0000 29068.19  2566.85  ?   ?   188.628   8.3973 0.000000 8.397260 
1 1 1    0   -6    5 o  350.680   14.261 102049.30  8104.56   0.0000   0.0000 102049.30  8104.56  ?   ?   350.680   14.261 0.000000 14.26141 
1 1 1    0   -6    6 o  129.778   9.4188 13851.74  1967.37 13851.74  1967.37   0.0000   0.0000  129.778   9.4188  ?   ?  0.000000 9.418795 
1 1 1    0   -6    7 o  170.216   11.094 23843.28  3043.36 23843.28  3043.36   0.0000   0.0000  170.216   11.094  ?   ?  0.000000 11.09371 
1 1 1    0   -6    8 o  353.038   14.231 102457.60  8141.91 101790.80 11507.76 103126.00 11521.05  348.688   20.455  351.038   20.340 -2.350250 28.84652 
1 1 1    0   -6    9 o   67.770   4.2918  3740.10  468.906  1999.96  643.702  5707.47  684.438   48.898   8.4277   83.715   5.0691 -34.81711 9.834727 
1 1 1    0   -6   10 o  157.291   6.0546 20082.46  1543.28 21465.46  1890.07 17316.03  2673.18  162.557   7.1749  145.277   11.447 17.28030 13.51006 
1 1 1    0   -6   11 o  248.982   10.093 50482.78  4072.30 56084.30  5773.16 44935.50  5745.15  261.539   13.669  233.673   15.255 27.86565 20.48336 
1 1 1    0   -6   12 o  266.809   8.9028 57921.96  3849.33 60338.42  4719.57 53120.37  6652.82  272.065   10.705  253.779   16.262 18.28609 19.46940 
1 1 1    0   -6   13 o  224.646   9.5659 41108.61  3482.41 41946.12  4951.27 40288.72  4898.89  225.919   13.587  221.363   13.724 4.556274 19.31225 
1 1 1    0   -6   14 o  289.489   8.5909 68242.97  4030.21 66905.85  5698.55 69581.06  5700.61  285.893   12.300  291.610   12.063 -5.716095 17.22820 
1 1 1    0   -6   15 o  112.993   6.4401 10415.56  1174.34 11386.49  1630.39  9368.73  1692.92  117.860   8.5955  106.629   9.9107 11.23148 13.11890 
1 1 1    0   -6   16 o  364.411   14.657 110169.40  8655.44 105462.90 12217.17 114912.10 12264.26  351.246   21.568  367.456   20.680 -16.20987 29.88041 
1 1 1    0   -6   17 o   65.705   3.9690  3518.49  420.627  3621.42  600.929  3419.62  588.964   66.471   5.6317   64.571   5.6866 1.899704 8.003294 
1 1 1    0   -6   18 o  101.369   5.3046  8388.26  868.364  7318.58  1558.96  8869.43  1045.59   93.628   10.453  104.101   6.2265 -10.47304 12.16721 
1 1 1    0   -6   19 o   97.819   6.2924  7840.75  992.170  7454.96  1490.48  8147.73  1329.55   94.595   9.8683   99.311   8.3386 -4.715858 12.91956 
1 1 1    0   -6   20 o   67.483   4.9375  3728.56  536.212  3809.95  1030.97  3698.38  627.806   67.244   9.7451   67.070   5.8343 0.1733017 11.35807 
1 1 1    0   -6   21 o   55.470   4.7356  2524.06  421.613  2494.83  680.663  2542.25  537.043   54.550   7.9322   55.455   6.0755 -0.9047127 9.991552 
1 1 1    0   -6   22 o  241.468   10.333 48186.12  4043.30 46812.05  5663.62 49614.35  5774.15  235.091   14.944  242.159   14.785 -7.067749 21.02166 
1 1 1    0   -6   23 o   97.723   4.6028  7774.97  728.913  7622.70  1044.75  7919.40  1017.47   96.270   6.7393   98.199   6.4292 -1.929024 9.314140 
1 1 1    0   -6   24 o  102.979   6.2583  8717.00  1039.43  7361.40  1351.36 10680.99  1626.57   93.866   8.9941  113.234   8.9368 -19.36842 12.67913 
1 1 1    0   -5    1 o  163.435   7.1649 21727.07  1897.62 17050.30  2677.97 26443.65  2689.34  143.881   11.584  179.837   9.2595 -35.95599 14.82961 
1 1 1    0   -5    2 f   68.201   5.1077  3797.46  560.407  4773.52  790.695  2812.26  794.388   76.364   6.4498   58.115   8.7029 18.24885 10.83241 
1 1 1    0   -5    3 o  186.101   8.1865 28214.48  2468.89 26421.79  3487.92 30014.61  3495.16  179.130   12.086  191.149   11.334 -12.01868 16.56907 
1 1 1    0   -5    4 o  256.127   10.562 53686.30  4384.01 49881.36  6194.43 57504.77  6205.44  244.958   15.687  263.518   14.588 -18.55954 21.42191 
1 1 1    0   -5    5 o   87.199   7.8140  6249.39  1092.47   0.0000   0.0000  6249.39  1092.47  ?   ?    87.199   7.8140 0.000000 7.814005 
1 1 1    0   -5    6 o  171.123   7.7653 23893.83  2153.38   0.0000   0.0000 23893.83  2153.38  ?   ?   171.123   7.7653 0.000000 7.765260 
1 1 1    0   -5    7 o  215.952   7.6289 38037.31  2669.77 39180.71  3269.29 35748.46  4625.55  218.843   9.2186  207.364   13.845 11.47879 16.63290 
1 1 1    0   -5    8 o  113.883   8.6629 10643.34  1586.75 10643.34  1586.75   0.0000   0.0000  113.883   8.6629  ?   ?  0.000000 8.662868 
1 1 1    0   -5   10 o  327.094   9.3415 87095.16  4951.58 86515.92  7002.53 87674.41  7002.66  325.232   13.286  327.422   13.198 -2.190613 18.72717 
1 1 1    0   -5   11 f  401.550   10.680 131378.41  6949.49 131256.20  9828.09 131500.59  9828.04  400.239   15.153  400.615   15.139 -0.3767090 21.41922 
1 1 1    0   -5   12 o  291.053   9.7883 68975.10  4616.73 67438.48  5655.56 72044.31  7992.93  287.415   12.143  295.617   16.754 -8.201965 20.69122 
1 1 1    0   -5   13 o  464.494   18.734 178221.91 14101.74 166966.50 19954.35 189451.41 19931.42  443.705   27.894  474.070   26.044 -30.36539 38.16198 
1 1 1    0   -5   14 f  104.491   4.3538  8857.48  737.230  9147.81  1053.20  8578.56  1032.31  105.948   6.1609  102.580   6.2397 3.368385 8.768691 
1 1 1    0   -5   15 o   45.757   5.5777  1725.72  405.029  1984.50  547.531  1412.96  601.920   48.886   7.1206   40.816   9.3068 8.069977 11.71836 
1 1 1    0   -5   16 o  219.636   13.726 39997.48  4861.11   0.0000   0.0000 39997.48  4861.11  ?   ?   219.636   13.726 0.000000 13.72649 
1 1 1    0   -5   17 f   67.321   4.1612  3694.65  451.746  2743.17  732.001  4279.94  574.117   57.386   8.0963   72.396   4.9229 -15.01031 9.475515 
1 1 1    0   -5   18 o   60.370   3.9514  2973.22  384.439  3054.23  559.017  2900.53  529.538   60.966   5.7253   59.423   5.5638 1.543800 7.983408 
1 1 1    0   -5   20 o   53.162   5.1864  2324.32  441.116  2210.33  521.527  2610.86  826.871   51.631   6.3681   55.500   9.5375 -3.868389 11.46805 
1 1 1    0   -5   21 o  104.308   6.1317  8925.03  1031.91  8040.48  1386.11 10024.78  1545.56   98.340   8.7905  109.899   8.7508 -11.55823 12.40362 
1 1 1    0   -5   22 o   67.659   5.9462  3762.94  645.344  3238.14  812.038  4662.62  1063.21   62.284   8.2483   74.767   8.9533 -12.48286 12.17354 
1 1 1    0   -5   23 o  100.178   5.9091  8221.03  955.048  7215.64  1903.71  8559.17  1104.03   91.832   13.169  102.067   6.7123 -10.23445 14.78124 
1 1 1    0   -5   24 o   80.542   6.7245  5360.25  869.648  5360.25  869.648   0.0000   0.0000   80.542   6.7245  ?   ?  0.000000 6.724465 
1 1 1    0   -5   25 f   28.431   10.881  489.127  700.279  631.580  1234.85  421.597  850.213   35.392   14.176   29.557   11.789 5.834570 18.43699 
1 1 1    0   -5   26 o   54.556   5.6467  2465.25  491.999  2575.84  779.872  2392.14  634.112   54.888   9.0855   53.280   7.5559 1.608273 11.81686 
1 1 1    0   -4    1 o   83.333   5.3093  5659.15  713.252  6138.23  1007.66  5178.09  1009.73   86.600   7.2469   79.396   7.9548 7.203354 10.76085 
1 1 1    0   -4    2 o  298.583   9.9031 72671.69  4791.72 69514.01  8298.12 74251.31  5869.12  289.595   17.768  301.385   12.017 -11.79028 21.45012 
1 1 1    0   -4    3 o  437.604   13.889 157085.20  9849.48 151497.70 17057.50 159880.00 12063.92  423.359   24.973  440.181   16.912 -16.82254 30.16115 
1 1 1    0   -4    4 o  134.441   6.4862 14687.82  1413.11 12996.17  1993.72 16395.59  2003.19  125.844   9.8551  141.603   8.7728 -15.75860 13.19410 
1 1 1    0   -4    5 o  109.827   5.9727  9830.21  1059.02  9820.77  1494.40  9839.73  1500.97  109.452   8.4918  109.554   8.5215 -0.1020279 12.03027 
1 1 1    0   -4    6 o  288.648   17.179 69707.05  7999.28 69707.05  7999.28   0.0000   0.0000  288.648   17.179  ?   ?  0.000000 17.17883 
1 1 1    0   -4    7 o  292.050   11.970 70264.93  5665.00   0.0000   0.0000 70264.93  5665.00  ?   ?   292.050   11.970 0.000000 11.96977 
1 1 1    0   -4    8 o  175.120   7.9310 25023.62  2250.71   0.0000   0.0000 25023.62  2250.71  ?   ?   175.120   7.9310 0.000000 7.930999 
1 1 1    0   -4    9 o  146.212   9.9994 17548.85  2355.03 17548.85  2355.03   0.0000   0.0000  146.212   9.9994  ?   ?  0.000000 9.999390 
1 1 1    0   -4   10 o  406.903   16.079 136283.50 10602.38 136283.50 10602.38   0.0000   0.0000  406.903   16.079  ?   ?  0.000000 16.07890 
1 1 1    0   -4   11 o  198.325   6.9623 31947.36  2237.64 35102.84  2741.37 25647.89  3873.35  207.797   8.1409  176.582   13.642 31.21469 15.88605 
1 1 1    0   -4   12 o  285.331   11.421 66398.60  5280.75 72374.94  7482.43 60467.80  7453.88  296.660   15.619  270.690   17.080 25.97049 23.14489 
1 1 1    0   -4   13 o  213.825   13.256 37539.67  4570.60 37539.67  4570.60   0.0000   0.0000  213.825   13.256  ?   ?  0.000000 13.25577 
1 1 1    0   -4   14 f  246.214   8.5647 49340.95  3417.27 44718.16  5927.48 51642.31  4182.26  232.628   15.818  251.646   10.256 -19.01752 18.85138 
1 1 1    0   -4   15 o  156.170   7.4707 19844.10  1890.66 22174.12  2665.99 17486.60  2681.67  164.508   10.049  145.757   11.445 18.75046 15.23045 
1 1 1    0   -4   16 o  153.054   5.8721 19045.94  1456.45 19518.56  1786.85 18110.36  2514.06  154.816   7.1222  148.326   10.528 6.490250 12.71053 
1 1 1    0   -4   17 o  261.102   9.0060 55813.80  3810.63 53075.80  4670.86 61263.09  6589.46  253.848   11.354  270.665   15.083 -16.81720 18.87923 
1 1 1    0   -4   18 o  201.688   7.4225 33255.27  2425.96 31734.12  2977.37 36259.97  4184.54  196.510   9.3496  208.593   12.436 -12.08331 15.55832 
1 1 1    0   -4   19 o  124.914   6.7370 12785.14  1358.70 13020.40  1986.66 12578.40  1862.35  125.275   9.8658  123.252   9.3950 2.022812 13.62352 
1 1 1    0   -4   20 o   44.489   4.4104  1625.86  313.784  1614.83  453.144  1636.02  434.932   43.978   6.5589   44.334   6.2253 -0.3563538 9.042913 
1 1 1    0   -4   21 o   41.691   6.5541  1456.52  428.190  1426.31  524.250  1517.05  742.140   40.922   8.1913   41.893   10.846 -0.9714432 13.59201 
1 1 1    0   -4   22 o  135.374   4.8249 14919.60  1058.47 15360.39  1515.44 14499.74  1479.04  137.035   6.8242  132.956   6.8882 4.078705 9.696271 
1 1 1    0   -4   23 o   16.339   7.1213 -65.6566  354.267 -983.5953  1249.53   14.580  369.426   26.473   12.264   17.621   7.4676 8.851522 14.35867 
1 1 1    0   -4   24 o   92.571   6.7058  7071.47  999.147  7287.71  1643.59  6944.72  1258.35   92.537   11.187   91.199   8.6165 1.337593 14.12105 
1 1 1    0   -4   25 o  108.912   6.7689  9796.69  1188.76  9986.55  1580.12  9549.09  1804.45  109.179   9.0114  106.066   10.642 3.113174 13.94454 
1 1 1    0   -4   26 f   32.614   9.3130  913.963  516.607  921.481  585.569  887.568  1097.26   32.942   10.052   36.091   13.666 -3.148514 16.96433 
1 1 1    0   -3    1 o  176.911   5.5653 25406.31  1595.51 26291.30  2256.61 24521.66  2256.18  179.811   7.7443  173.631   8.0184 6.179230 11.14766 
1 1 1    0   -3    2 o  469.615   14.962 181077.30 11386.35 178517.70 13945.10 186197.00 19722.50  464.660   18.520  469.354   26.032 -4.694855 31.94760 
1 1 1    0   -3    3 o  168.381   6.2015 23025.02  1692.18 22882.82  2072.13 23309.72  2931.94  167.762   7.6220  168.694   10.781 -0.9315948 13.20354 
1 1 1    0   -3    4 o  117.850   4.8445 11269.36  925.193 10361.62  1599.87 11725.45  1134.05  112.474   8.8491  120.173   5.8233 -7.698692 10.59328 
1 1 1    0   -3    5 o  227.687   9.2301 42248.67  3405.64 49079.55  4821.51 35447.23  4811.11  244.887   12.150  207.219   14.417 37.66855 18.85364 
1 1 1    0   -3    6 o  157.570   7.0835 20200.84  1808.75 22961.49  2563.53 17464.08  2552.42  167.456   9.4857  145.705   10.889 21.75117 14.44090 
1 1 1    0   -3    7 o  107.531   4.1256  9386.48  718.921  9356.71  1016.80  9416.24  1016.62  107.098   5.8811  107.442   5.8610 -0.3436966 8.302954 
1 1 1    0   -3    8 o  276.354   11.358 62822.40  5086.68   0.0000   0.0000 62822.40  5086.68  ?   ?   276.354   11.358 0.000000 11.35827 
1 1 1    0   -3    9 o  212.700   13.196 37421.47  4526.18   0.0000   0.0000 37421.47  4526.18  ?   ?   212.700   13.196 0.000000 13.19645 
1 1 1    0   -3   10 o  330.577   13.223 89617.28  7083.54 89617.28  7083.54   0.0000   0.0000  330.577   13.223  ?   ?  0.000000 13.22275 
1 1 1    0   -3   11 o  338.409   19.670 94985.10 10740.36 94985.10 10740.36   0.0000   0.0000  338.409   19.670  ?   ?  0.000000 19.66973 
1 1 1    0   -3   12 o  446.043   17.697 163742.41 12791.56 165426.41 18100.06 162062.20 18079.94  444.135   25.253  439.438   25.498 4.696838 35.88688 
1 1 1    0   -3   13 o  316.278   12.858 81776.92  6590.28 81930.82  9331.79 81623.79  9308.39  314.617   18.383  314.030   18.371 0.5874634 25.98944 
1 1 1    0   -3   14 o  263.305   7.6937 56377.31  3282.86 56864.93  4645.21 55890.77  4640.12  263.973   10.859  261.688   10.942 2.285095 15.41564 
1 1 1    0   -3   15 o  245.605   14.889 49841.34  5897.85   0.0000   0.0000 49841.34  5897.85  ?   ?   245.605   14.889 0.000000 14.88864 
1 1 1    0   -3   16 o   99.417   4.1807  8022.06  673.542  8443.41  966.959  7624.95  938.733  101.740   5.8901   96.651   6.0235 5.089302 8.424683 
1 1 1    0   -3   17 o  240.203   7.2153 47059.64  2808.59 47215.60  3977.23 46904.50  3966.67  239.804   10.235  239.011   10.241 0.7933807 14.47856 
1 1 1    0   -3   18 o  235.095   10.413 45574.51  3967.28 40898.74  5638.61 50158.47  5582.98  219.654   15.950  244.477   14.153 -24.82323 21.32330 
1 1 1    0   -3   19 f  210.615   7.6652 36340.01  2616.19 35885.52  4580.25 36560.10  3187.29  206.384   13.774  210.696   9.3349 -4.312271 16.63918 
1 1 1    0   -3   20 o   78.708   5.7457  5080.64  727.795  4912.76  977.510  5289.46  1090.20   76.964   7.9522   79.747   8.5705 -2.782997 11.69151 
1 1 1    0   -3   21 o   42.655   6.3929  1521.26  428.287  1349.14  523.392  1870.08  745.099   39.733   8.3917   46.583   10.157 -6.849186 13.17497 
1 1 1    0   -3   22 o   85.651   4.3624  5983.31  603.498  5757.86  871.260  6191.24  836.738   83.684   6.4750   86.884   5.9792 -3.199936 8.813445 
1 1 1    0   -3   23 o  216.099   9.5234 38595.91  3335.03 40915.56  4847.96 36511.94  4595.08  219.849   13.675  207.599   13.736 12.24966 19.38300 
1 1 1    0   -3   24 o  138.183   7.4539 15777.67  1662.98 16477.00  2529.44 15245.26  2207.00  139.509   11.285  134.701   10.186 4.808105 15.20212 
1 1 1    0   -3   25 o  104.901   4.8755  8990.59  828.808  8799.84  1190.95  9169.72  1154.14  103.051   7.1764  105.323   6.7983 -2.271606 9.885217 
1 1 1    0   -3   26 o   25.700   8.8156  510.405  442.817  544.964  486.552  343.683  1068.67   26.665   9.2353   31.324   12.945 -4.658979 15.90176 
1 1 1    0   -2    1 o  125.059   5.1304 12692.30  1039.74 11944.04  1273.30 14189.70  1801.24  121.085   6.5130  131.782   8.4795 -10.69756 10.69214 
1 1 1    0   -2    2 o  455.971   12.709 170083.41  9390.57 168645.91 13280.24 171521.00 13280.30  451.811   18.138  455.721   17.983 -3.909973 25.54148 
1 1 1    0   -2    3 o  180.265   8.0526 26431.32  2352.37 27749.41  3325.76 25111.67  3327.74  184.042   11.205  174.933   11.808 9.108185 16.27777 
1 1 1    0   -2    4 o  317.655   12.660 82536.22  6517.10 88963.77  9219.54 76116.95  9213.59  327.984   17.408  302.768   18.873 25.21628 25.67536 
1 1 1    0   -2    5 o  122.093   8.9173 12202.23  1752.13   0.0000   0.0000 12202.23  1752.13  ?   ?   122.093   8.9173 0.000000 8.917318 
1 1 1    0   -2    6 o   74.595   5.0749  4538.16  609.824  4686.08  865.741  4392.49  859.140   75.571   7.1545   73.117   7.3505 2.453705 10.25751 
1 1 1    0   -2    7 f   72.795   3.5611  4298.97  420.091  4058.16  593.334  4541.03  594.865   70.484   5.2320   74.610   4.9480 -4.126808 7.201153 
1 1 1    0   -2    8 o   15.274   5.3517  167.067  163.611  167.067  163.611   0.0000   0.0000   15.274   5.3517  ?   ?  0.000000 5.351719 
1 1 1    0   -2    9 o  133.169   9.4742 14576.05  2031.22   0.0000   0.0000 14576.05  2031.22  ?   ?   133.169   9.4742 0.000000 9.474152 
1 1 1    0   -2   10 o  240.177   10.074 47094.02  3921.06   0.0000   0.0000 47094.02  3921.06  ?   ?   240.177   10.074 0.000000 10.07432 
1 1 1    0   -2   11 o  250.591   8.2565 51070.32  3352.88 50507.51  4106.16 52196.39  5808.12  248.966   10.177  252.019   14.280 -3.052872 17.53583 
1 1 1    0   -2   12 o  211.207   13.085 36594.14  4456.48 36594.14  4456.48   0.0000   0.0000  211.207   13.085  ?   ?  0.000000 13.08494 
1 1 1    0   -2   13 o  334.219   11.047 91109.40  5982.92 88046.18  7328.24 97232.36 10360.76  327.949   13.789  342.673   18.728 -14.72430 23.25718 
1 1 1    0   -2   14 o  133.434   6.8306 14505.31  1472.06 15864.94  2071.01 13116.97  2092.76  139.265   9.2289  126.412   10.306 12.85267 13.83394 
1 1 1    0   -2   15 o  261.379   15.699 56550.76  6618.83   0.0000   0.0000 56550.76  6618.83  ?   ?   261.379   15.699 0.000000 15.69901 
1 1 1    0   -2   16 o   98.436   4.1442  7864.52  661.079  7801.73  936.191  7926.97  933.628   97.777   5.9365   98.569   5.8715 -0.7916336 8.349667 
1 1 1    0   -2   17 o  171.403   5.5475 23899.53  1540.90 24930.19  2189.78 22888.60  2168.71  174.734   7.7333  167.382   7.9953 7.351685 11.12339 
1 1 1    0   -2   18 o  330.918   13.748 91521.88  7372.27 91230.68 10457.77 91809.56 10394.44  324.436   19.988  325.677   19.789 -1.240784 28.12699 
1 1 1    0   -2   19 o  212.964   6.6276 37059.45  2287.29 36103.87  3238.95 38010.04  3230.50  209.257   9.5514  214.814   9.2801 -5.556976 13.31729 
1 1 1    0   -2   20 o  157.820   7.5417 20429.18  1928.81 19923.47  2688.88 20965.23  2768.34  154.523   10.806  158.514   10.842 -3.990967 15.30745 
1 1 1    0   -2   21 o   69.267   4.6417  3926.35  518.010  3627.67  830.389  4116.63  662.781   65.929   7.9314   70.735   5.8341 -4.805695 9.846031 
1 1 1    0   -2   22 o   79.902   4.7926  5216.84  617.694  4570.89  993.673  5623.65  788.566   74.090   8.4260   82.793   5.9164 -8.702400 10.29567 
1 1 1    0   -2   23 o  175.783   8.7383 25477.60  2489.21 23557.58  3648.45 27149.65  3404.71  166.491   13.642  179.865   11.745 -13.37375 18.00202 
1 1 1    0   -2   24 o   42.671   5.7589  1516.80  388.055  1524.69  495.861  1504.34  623.342   42.410   7.4888   41.717   9.4408 0.6930847 12.05038 
1 1 1    0   -2   25 o   48.895   13.676  2135.90  1126.10   0.0000   0.0000  2135.90  1126.10  ?   ?    48.895   13.676 0.000000 13.67645 
1 1 1    0   -2   26 o   52.339   6.7343  2294.96  557.930  2415.97  1433.44  2273.35  605.693   51.601   15.723   51.913   7.4102 -0.3112297 17.38142 
1 1 1    0   -1    2 o  231.511   9.3271 43653.59  3499.25 36834.15  4946.77 50483.60  4950.60  211.404   14.528  248.491   12.294 -37.08760 19.03141 
1 1 1    0   -1    3 o  123.912   4.4236 12455.54  888.268 13024.16  1256.44 11887.36  1255.96  126.642   6.1222  120.804   6.4388 5.837708 8.884834 
1 1 1    0   -1    4 o   97.610   3.6954  7726.25  584.535  7197.41  826.224  8256.19  827.090   94.009   5.4468  100.738   5.0828 -6.729195 7.450010 
1 1 1    0   -1    5 o  449.478   17.910 166888.30 13045.11 166090.50 18450.47 167685.70 18446.67  443.214   25.800  445.441   25.663 -2.227142 36.39028 
1 1 1    0   -1    6 o  313.473   12.637 80537.15  6419.62 84768.84  9082.14 76311.84  9075.28  319.444   17.612  302.615   18.596 16.82977 25.61272 
1 1 1    0   -1    7 o   98.596   3.8449  7887.73  614.323  7673.25  868.989  8102.02  868.579   97.016   5.5504   99.714   5.3953 -2.698578 7.740538 
1 1 1    0   -1    8 o  258.244   10.716 54778.90  4484.67 52642.97  6338.06 56920.52  6346.50  250.786   15.674  261.126   15.062 -10.33945 21.73778 
1 1 1    0   -1    9 o  202.079   6.0518 33218.33  1981.80 33471.32  2803.35 32965.57  2802.03  202.452   8.5447  200.906   8.6065 1.546692 12.12780 
1 1 1    0   -1   10 o  345.132   11.164 97428.32  6243.71 106910.50 10825.09 92701.23  7643.18  358.059   18.721  335.738   14.048 22.32144 23.40576 
1 1 1    0   -1   11 o  288.290   16.967 68637.53  7891.72   0.0000   0.0000 68637.53  7891.72  ?   ?   288.290   16.967 0.000000 16.96699 
1 1 1    0   -1   12 o  161.701   10.709 21402.95  2790.24   0.0000   0.0000 21402.95  2790.24  ?   ?   161.701   10.709 0.000000 10.70870 
1 1 1    0   -1   13 o  297.824   11.963 72440.58  5773.51 72440.58  5773.51   0.0000   0.0000  297.824   11.963  ?   ?  0.000000 11.96254 
1 1 1    0   -1   14 o  151.825   10.323 18887.14  2524.85 18887.14  2524.85   0.0000   0.0000  151.825   10.323  ?   ?  0.000000 10.32343 
1 1 1    0   -1   15 o   90.318   3.8363  6617.00  561.492  6971.31  800.293  6273.50  787.988   92.501   5.3618   87.712   5.5727 4.788643 7.733299 
1 1 1    0   -1   16 f  142.334   5.0140 16457.76  1156.51 16429.64  1637.69 16485.72  1633.41  141.846   7.1475  142.272   7.0847 -0.4255524 10.06377 
1 1 1    0   -1   17 o  146.007   7.0205 17388.22  1661.11 18848.37  2381.84 16005.56  2317.79  151.245   9.7702  139.177   10.351 12.06775 14.23354 
1 1 1    0   -1   18 o  132.060   4.7970 14187.33  1026.59 14754.90  1465.97 13641.15  1438.08  134.247   6.7602  129.039   6.9021 5.207718 9.661217 
1 1 1    0   -1   19 o  191.129   8.6721 30040.59  2686.01 31557.70  3784.41 28500.54  3812.93  194.216   12.084  184.149   12.858 10.06706 17.64513 
1 1 1    0   -1   20 f   73.749   5.9056  4469.41  699.864  4737.61  923.108  4106.84  1073.30   75.599   7.6398   69.817   9.7527 5.781250 12.38875 
1 1 1    0   -1   21 o   19.024   6.1900  286.041  218.762  287.204  281.816  284.277  347.011   19.942   7.0214   20.929   7.7338 -0.9867363 10.44562 
1 1 1    0   -1   22 o  227.442   10.108 42840.07  3725.62 42151.58  5336.39 43494.75  5203.75  222.389   14.893  226.382   14.257 -3.992432 20.61770 
1 1 1    0   -1   23 o   91.431   6.9136  6891.31  1016.80  6040.81  1630.44  7432.60  1300.72   83.982   12.349   94.549   8.5828 -10.56728 15.03857 
1 1 1    0   -1   24 o   68.637   5.4151  3876.39  597.414  3836.03  785.472  3931.77  920.167   67.869   7.2541   68.387   8.4853 -0.5186768 11.16347 
1 1 1    0   -1   25 o   53.214   7.3072  2384.75  613.500  2203.20  759.684  2725.17  1040.24   50.439   9.6457   55.469   11.927 -5.029949 15.33929 
1 1 1    0   -1   26 o   32.854   7.3921  927.504  384.042  886.720  577.264  959.888  514.392   32.387   9.9970   33.341   9.2138 -0.9544563 13.59542 
1 1 1    0    0    2 o  184.199   8.1025 27599.60  2418.59 26670.36  3419.73 28529.57  3421.06  180.307   11.768  186.585   11.369 -6.278854 16.36263 
1 1 1    0    0    3 o  158.377   4.9841 20354.19  1279.19 20900.34  1809.24 19808.27  1808.86  160.374   6.9615  156.116   7.1499 4.258453 9.979203 
1 1 1    0    0    4 o  106.843   4.1054  9258.79  710.822  9425.44  1005.38  9092.23  1005.13  107.592   5.7875  105.657   5.8939 1.934258 8.260348 
1 1 1    0    0    5 o   51.441   4.7020  2164.90  387.632  1644.74  548.519  2683.83  547.869   44.306   7.9309   57.177   6.0025 -12.87116 9.946322 
1 1 1    0    0    6 o  360.347   10.076 106003.90  5883.86 106449.70  8321.33 105558.20  8320.73  359.755   14.274  358.223   14.333 1.531982 20.22824 
1 1 1    0    0    7 o  139.109   6.7282 15749.83  1516.73 15237.95  2142.23 16264.35  2147.74  136.153   9.7742  140.746   9.4716 -4.592972 13.61050 
1 1 1    0    0    8 o  267.770   11.044 58967.67  4792.50 55422.07  6773.73 62521.40  6781.51  256.874   16.358  273.445   15.366 -16.57101 22.44296 
1 1 1    0    0    9 o  116.949   4.3467 11103.93  823.786 10912.76  1164.61 11295.37  1165.41  115.650   6.2372  117.679   6.1324 -2.028969 8.746910 
1 1 1    0    0   10 o  264.223   7.7208 56813.30  3305.90 56328.83  4675.61 57297.62  4674.90  262.512   10.991  264.780   10.895 -2.267883 15.47587 
1 1 1    0    0   11 o  142.863   9.9021 16704.38  2278.31 16704.38  2278.31   0.0000   0.0000  142.863   9.9021  ?   ?  0.000000 9.902067 
1 1 1    0    0   12 o  272.638   11.027 60613.47  4871.95   0.0000   0.0000 60613.47  4871.95  ?   ?   272.638   11.027 0.000000 11.02707 
1 1 1    0    0   13 o  484.866   28.115 199689.20 21996.42   0.0000   0.0000 199689.20 21996.42  ?   ?   484.866   28.115 0.000000 28.11527 
1 1 1    0    0   14 o   61.102   7.5012  3081.38  727.146  3081.38  727.146   0.0000   0.0000   61.102   7.5012  ?   ?  0.000000 7.501178 
1 1 1    0    0   15 o  129.173   6.7718 13606.90  1412.58 13606.90  1412.58   0.0000   0.0000  129.173   6.7718  ?   ?  0.000000 6.771788 
1 1 1    0    0   16 o   33.919   6.7034  969.360  355.396  1243.30  619.654  835.077  433.845   38.257   9.9141   31.435   8.3684 6.821629 12.97376 
1 1 1    0    0   18 f  149.947   7.3139 18397.32  1777.22 19276.67  2540.02 17553.94  2487.54  152.418   10.345  145.319   10.637 7.099091 14.83786 
1 1 1    0    0   19 o  172.049   11.456 24731.63  3175.77 24731.63  3175.77   0.0000   0.0000  172.049   11.456  ?   ?  0.000000 11.45597 
1 1 1    0    0   20 o   49.024   4.1819  1969.61  329.058  2138.53  493.113  1834.02  441.817   50.791   6.1139   47.015   5.9309 3.775303 8.517934 
1 1 1    0    0   21 o   65.906   6.0352  3582.71  637.420   0.0000   0.0000  3582.71  637.420  ?   ?    65.906   6.0352 0.000000 6.035203 
1 1 1    0    0   22 o  251.935   10.974 52776.15  4480.21 52478.68  6407.60 53060.69  6266.71  247.196   16.083  248.972   15.611 -1.776199 22.41365 
1 1 1    0    0   23 o   42.155   5.4617  1475.42  364.335  1397.84  515.497  1552.86  514.999   40.472   8.1420   42.802   7.7083 -2.330379 11.21206 
1 1 1    0    0   24 o   79.204   8.7424  5268.17  1103.41  5268.17  1103.41   0.0000   0.0000   79.204   8.7424  ?   ?  0.000000 8.742445 
1 1 1    0    0   25 o   46.240   5.7878  1784.80  424.198  1883.48  625.771  1700.91  577.006   46.773   8.5718   44.466   8.3132 2.307068 11.94091 
1 1 1    0    0   26 o   43.759   6.6527  1612.56  456.904  1488.54  670.307  1720.19  624.447   41.245   10.108   44.639   8.9439 -3.393764 13.49655 
1 1 1    0    1    1 o  137.913   6.6463 15452.00  1485.38 17636.58  2100.72 13267.71  2100.58  146.925   8.8645  127.153   10.282 19.77203 13.57587 
1 1 1    0    1    2 o  317.318   8.9729 81979.98  4614.05 81273.44  6525.24 82686.54  6525.27  315.170   12.776  317.924   12.665 -2.754700 17.98996 
1 1 1    0    1    3 o  277.223   8.0045 62510.33  3595.99 62084.36  5085.42 62936.33  5085.58  275.737   11.381  277.637   11.303 -1.900024 16.04026 
1 1 1    0    1    4 o  174.694   7.7249 24816.40  2186.90 27188.08  3094.86 22451.20  3090.63  182.275   10.522  165.394   11.605 16.88165 15.66475 
1 1 1    0    1    5 o  191.867   5.9214 29896.74  1841.10 30817.52  2603.93 28976.27  2603.48  194.588   8.2577  188.659   8.5157 5.929245 11.86198 
1 1 1    0    1    6 f  263.127   7.6089 56363.16  3244.46 56457.18  4588.39 56269.14  4588.33  262.728   10.777  262.286   10.795 0.4419861 15.25376 
1 1 1    0    1    7 o  207.635   12.920 35714.80  4325.60 35714.80  4325.60   0.0000   0.0000  207.635   12.920  ?   ?  0.000000 12.91957 
1 1 1    0    1    8 o  291.991   9.7938 69886.24  4634.21 67187.11  8028.66 71234.82  5675.03  282.186   17.646  293.985   11.912 -11.79874 21.29006 
1 1 1    0    1    9 o  207.893   8.7160 35278.04  2936.37 40136.33  4160.48 30456.09  4144.88  220.811   11.668  191.758   13.423 29.05269 17.78565 
1 1 1    0    1   10 o   97.578   5.7069  7757.85  898.487  7540.94  1275.85  7971.26  1265.52   95.899   8.2912   98.658   7.9840 -2.758614 11.51039 
1 1 1    0    1   11 o  474.544   15.360 184759.41 11811.76 186827.91 14467.89 180624.80 20454.32  475.740   18.766  462.252   27.428 13.48834 33.23374 
1 1 1    0    1   12 o  439.448   12.371 157777.41  8809.84 157764.50 12459.92 157790.41 12458.07  437.595   17.571  437.633   17.566 -0.3762817E-01 24.84566 
1 1 1    0    1   13 o  215.076   13.299 38017.73  4612.28   0.0000   0.0000 38017.73  4612.28  ?   ?   215.076   13.299 0.000000 13.29856 
1 1 1    0    1   14 o   93.789   5.8949  7172.75  891.396   0.0000   0.0000  7172.75  891.396  ?   ?    93.789   5.8949 0.000000 5.894894 
1 1 1    0    1   15 o  351.399   14.538 101951.60  8278.62 101951.60  8278.62   0.0000   0.0000  351.399   14.538  ?   ?  0.000000 14.53792 
1 1 1    0    1   16 o   74.830   8.4814  4633.54  1010.32  4633.54  1010.32   0.0000   0.0000   74.830   8.4814  ?   ?  0.000000 8.481352 
1 1 1    0    1   17 o  121.327   4.5825 11967.04  900.977 12187.28  1280.08 11750.82  1268.35  122.065   6.4946  119.843   6.5557 2.222122 9.228076 
1 1 1    0    1   18 o  201.240   8.9736 33333.54  2926.41 34070.50  4121.88 32584.53  4155.46  201.530   12.686  196.847   13.101 4.682892 18.23683 
1 1 1    0    1   19 o  108.027   5.1127  9509.07  895.029 10249.23  1624.84  9186.65  1072.39  111.127   9.1025  105.848   6.2800 5.279335 11.05866 
1 1 1    0    1   20 o  103.228   4.3024  8675.48  719.728  9012.63  1034.48  8359.18  1002.00  104.786   6.1186  100.895   6.1578 3.891617 8.680763 
1 1 1    0    1   21 o  233.723   15.316 47180.32  5768.74 47180.32  5768.74   0.0000   0.0000  233.723   15.316  ?   ?  0.000000 15.31550 
1 1 1    0    1   23 o  172.563   8.3402 24659.07  2332.29 25933.04  3251.95 23309.69  3346.81  174.923   11.537  165.104   12.604 9.819519 17.08683 
1 1 1    0    1   24 o  118.981   5.7745 11603.76  1113.39 11666.36  1360.95 11477.09  1936.04  118.751   7.1048  116.445   10.368 2.306107 12.56892 
1 1 1    0    1   25 o   59.728   6.6927  2987.92  636.648  2823.02  1559.65  3020.89  697.396   54.778   16.336   59.865   7.3426 -5.087532 17.91002 
1 1 1    0    1   26 o   77.815   8.0252  5084.09  997.464  7034.37  2082.57  4503.51  1136.27   88.239   15.107   72.517   9.9299 15.72155 18.07865 
1 1 1    0    2    0 o  226.975   6.5738 41850.86  2417.98 43291.46  3419.72 40410.55  3419.36  230.569   9.1524  222.725   9.4737 7.843643 13.17256 
1 1 1    0    2    1 o  173.280   5.4906 24373.07  1541.78 24135.26  2180.41 24610.88  2180.40  172.273   7.8102  173.969   7.7341 -1.695343 10.99163 
1 1 1    0    2    2 o   78.602   3.3788  5009.41  430.377  5420.47  609.011  4599.33  608.279   81.608   4.6241   75.117   5.0260 6.491142 6.829554 
1 1 1    0    2    3 o  179.588   7.9941 26233.20  2326.50 26274.01  3291.33 26192.44  3289.00  179.018   11.405  178.737   11.415 0.2804871 16.13586 
1 1 1    0    2    4 o  124.240   5.1264 12527.62  1032.13 14397.35  1788.18 11593.51  1263.93  132.749   8.3550  119.276   6.5643 13.47256 10.62523 
1 1 1    0    2    5 f  151.656   4.9737 18669.81  1222.35 18394.25  1728.53 18945.46  1728.80  150.390   7.0926  152.635   6.9893 -2.244873 9.957669 
1 1 1    0    2    6 o  122.669   6.3207 12271.56  1252.21 12818.48  1769.21 11722.55  1772.59  125.012   8.7890  119.444   9.2293 5.567970 12.74471 
1 1 1    0    2    7 o  169.797   5.4212 23444.48  1491.70 22753.14  2109.05 24136.52  2110.10  166.956   7.7952  171.993   7.5707 -5.036484 10.86654 
1 1 1    0    2    8 o  152.431   5.0300 18881.22  1242.51 17970.34  1756.29 19793.95  1758.07  148.472   7.2996  155.866   6.9603 -7.394318 10.08611 
1 1 1    0    2    9 o  267.503   11.071 58569.45  4799.30 59815.65  6791.69 57326.50  6782.79  268.553   15.674  262.759   16.006 5.794128 22.40206 
1 1 1    0    2   10 o  294.744   11.957 70990.38  5711.18 74585.02  8083.44 67407.48  8070.24  300.482   16.666  285.319   17.539 15.16367 24.19448 
1 1 1    0    2   11 o  395.471   11.077 127555.40  7098.74 126041.40 10038.89 129069.40 10039.38  391.792   15.812  396.533   15.623 -4.740204 22.22816 
1 1 1    0    2   12 f  126.604   6.4769 13052.41  1324.39 12780.93  1861.52 13330.68  1884.63  124.949   9.2593  127.634   9.1729 -2.685211 13.03372 
1 1 1    0    2   13 o  283.523   8.0181 65401.90  3683.95 66671.73  5212.24 64134.35  5207.55  285.693   11.258  280.161   11.470 5.532104 16.07209 
1 1 1    0    2   14 o  117.878   6.3637 11326.27  1211.11   0.0000   0.0000 11326.27  1211.11  ?   ?   117.878   6.3637 0.000000 6.363708 
1 1 1    0    2   16 o  184.905   12.140 28370.40  3617.60 28370.40  3617.60   0.0000   0.0000  184.905   12.140  ?   ?  0.000000 12.14044 
1 1 1    0    2   17 o  154.927   10.583 19918.57  2641.16 19918.57  2641.16   0.0000   0.0000  154.927   10.583  ?   ?  0.000000 10.58326 
1 1 1    0    2   18 o   89.136   8.0855  6577.35  1155.22  6577.35  1155.22   0.0000   0.0000   89.136   8.0855  ?   ?  0.000000 8.085457 
1 1 1    0    2   19 o  172.572   6.5868 24373.74  1842.04 24038.48  3229.16 24535.45  2242.73  169.127   11.857  172.730   8.0122 -3.602875 14.31027 
1 1 1    0    2   20 o  109.084   5.2127  9715.35  921.473  9999.46  1672.24  9591.46  1104.25  109.315   9.5353  108.011   6.3365 1.304153 11.44868 
1 1 1    0    2   21 o  281.298   11.860 66362.88  5406.50 68698.34  7698.81 64090.48  7594.17  280.838   16.997  270.779   17.399 10.05908 24.32278 
1 1 1    0    2   22 o  120.411   5.5342 11836.23  1079.89 13131.81  1385.33  9829.69  1724.03  126.417   6.7871  108.420   9.9225 17.99704 12.02170 
1 1 1    0    2   23 o  123.730   9.7839 12895.42  1945.73 12895.42  1945.73   0.0000   0.0000  123.730   9.7839  ?   ?  0.000000 9.783873 
1 1 1    0    2   24 o   66.399   6.2984  3659.44  669.610  3761.41  822.554  3459.11  1152.96   66.934   7.7252   62.762   11.768 4.172497 14.07745 
1 1 1    0    2   25 o  100.374   9.2702  8565.14  1490.84  8565.14  1490.84   0.0000   0.0000  100.374   9.2702  ?   ?  0.000000 9.270229 
1 1 1    0    3    0 o  190.072   5.8386 29332.60  1798.38 29924.55  2543.49 28740.83  2543.11  191.792   8.1836  187.944   8.3499 3.847076 11.69151 
1 1 1    0    3    1 o  288.686   11.798 68093.65  5519.36 68593.62  7806.29 67593.87  7804.82  288.053   16.796  285.897   16.921 2.155762 23.84190 
1 1 1    0    3    2 o  306.292   12.348 76716.00  6128.79 80752.05  8669.17 72683.23  8665.65  312.464   17.187  296.045   18.150 16.41864 24.99650 
1 1 1    0    3    3 o  364.937   11.701 108857.20  6920.02 104547.00  8474.56 117481.90 11987.79  356.757   14.658  375.623   19.763 -18.86655 24.60613 
1 1 1    0    3    4 o  293.222   8.2904 70019.22  3939.37 69821.79  5571.08 70216.65  5571.13  292.061   11.771  292.894   11.738 -0.8330688 16.62299 
1 1 1    0    3    5 f  195.343   8.2998 31115.42  2627.36 26868.51  3711.42 35381.77  3719.90  180.311   12.785  207.502   11.103 -27.19101 16.93268 
1 1 1    0    3    6 o  114.504   4.2682 10646.47  791.999 10688.10  1120.17 10604.85  1119.94  114.443   6.0616  113.992   6.0847 0.4511185 8.588750 
1 1 1    0    3    7 f  304.691   8.7658 75926.47  4328.20 75851.05  6121.04 76001.88  6120.97  303.107   12.462  303.414   12.449 -0.3069763 17.61432 
1 1 1    0    3    9 o  164.986   7.5200 22140.07  2010.56 23428.55  2849.08 20861.87  2837.69  169.103   10.448  159.427   11.052 9.675735 15.20864 
1 1 1    0    3   10 o  268.132   7.7961 58448.14  3387.53 57782.32  4790.18 59114.23  4791.19  266.145   11.107  269.215   10.982 -3.070099 15.61932 
1 1 1    0    3   11 o  203.616   8.9328 33742.67  2947.52 36284.88  4163.49 31188.39  4173.37  210.387   12.265  194.794   13.300 15.59244 18.09221 
1 1 1    0    3   12 o  222.233   6.6700 40126.04  2402.09 40704.88  3398.45 39548.13  3395.70  223.533   9.3817  220.318   9.5109 3.215469 13.35943 
1 1 1    0    3   13 o  369.870   10.291 111675.40  6168.27 112250.70  8724.50 111100.60  8722.01  369.447   14.572  367.523   14.645 1.924377 20.65962 
1 1 1    0    3   14 o  291.913   12.105 69938.80  5726.34 68119.45  8110.44 71747.28  8086.15  285.565   17.612  293.353   17.084 -7.788055 24.53632 
1 1 1    0    3   15 o   37.599   9.9781  1199.98  618.055  1199.98  618.055   0.0000   0.0000   37.599   9.9781  ?   ?  0.000000 9.978108 
1 1 1    0    3   16 o   28.892   6.5799  707.938  301.181   0.0000   0.0000  707.938  301.181  ?   ?    28.892   6.5799 0.000000 6.579852 
1 1 1    0    3   17 o   40.518   7.8786  1391.32  498.683  1391.32  498.683   0.0000   0.0000   40.518   7.8786  ?   ?  0.000000 7.878644 
1 1 1    0    3   18 o   78.486   5.4124  5047.06  684.195  5047.06  684.195   0.0000   0.0000   78.486   5.4124  ?   ?  0.000000 5.412440 
1 1 1    0    3   19 f  163.324   6.3477 21838.57  1680.05 21708.18  2066.90 22092.48  2884.24  162.392   7.8542  162.249   11.035 0.1420593 13.54487 
1 1 1    0    3   20 o  116.360   6.6366 11146.41  1246.23 11545.70  1849.58 10814.41  1686.56  117.355   9.8157  113.776   9.2268 3.578850 13.47153 
1 1 1    0    3   21 o   62.455   4.4133  3190.86  443.796  3052.69  638.513  3319.99  617.272   60.720   6.5951   63.450   6.0777 -2.729256 8.968451 
1 1 1    0    3   22 o  171.514   11.753 24904.96  3246.90 24904.96  3246.90   0.0000   0.0000  171.514   11.753  ?   ?  0.000000 11.75276 
1 1 1    0    3   23 o   87.000   4.7960  6201.99  673.554  6560.61  987.315  5889.78  921.215   88.969   6.9020   84.299   6.8014 4.670174 9.689987 
1 1 1    0    3   24 o   56.069   5.7539  2613.63  515.396  2598.20  757.119  2626.96  703.582   55.004   8.7900   55.558   8.0492 -0.5542030 11.91865 
1 1 1    0    3   25 o  125.909   13.940 14079.30  2796.63 14079.30  2796.63   0.0000   0.0000  125.909   13.940  ?   ?  0.000000 13.94025 
1 1 1    0    4    0 o  103.490   5.7218  8721.99  955.873  9247.40  1354.09  8200.11  1349.53  106.335   7.9147  100.034   8.4028 6.301308 11.54336 
1 1 1    0    4    1 o  321.249   12.907 84516.88  6719.37 90304.17  9504.32 78733.73  9500.92  330.026   17.837  307.556   19.158 22.47000 26.17631 
1 1 1    0    4    2 o  250.867   7.2845 51181.92  2961.41 53082.37  4188.55 49282.34  4187.58  255.043   10.134  245.677   10.518 9.365829 14.60609 
1 1 1    0    4    3 o  304.581   12.394 76087.97  6117.62 74250.14  8649.68 77927.45  8653.56  298.401   17.971  305.935   17.528 -7.533020 25.10330 
1 1 1    0    4    4 o  255.848   15.384 54439.81  6348.86   0.0000   0.0000 54439.81  6348.86  ?   ?   255.848   15.384 0.000000 15.38444 
1 1 1    0    4    5 o   62.709   3.4955  3200.90  353.802  3027.97  500.282  3373.93  500.422   60.821   5.1235   64.258   4.8413 -3.436306 7.048968 
1 1 1    0    4    6 o  225.563   6.7879 41459.63  2481.20 41310.83  3508.94 41608.42  3508.95  224.511   9.6445  225.328   9.6096 -0.8164520 13.61476 
1 1 1    0    4    7 o  229.231   9.7045 42989.10  3604.97 44165.64  5102.61 41816.63  5093.79  230.868   13.700  224.486   14.073 6.381989 19.64045 
1 1 1    0    4    8 o  302.544   12.028 74956.26  5897.30 83405.36  8347.81 66538.54  8332.29  317.357   16.287  282.554   18.296 34.80289 24.49455 
1 1 1    0    4    9 o  205.051   6.1127 34141.93  2031.21 33801.50  2872.07 34482.58  2873.05  203.801   8.6963  205.853   8.6125 -2.051590 12.23930 
1 1 1    0    4   10 o  205.606   8.9991 34406.91  2998.41 36525.01  4234.47 32276.92  4246.34  211.054   12.436  198.184   13.299 12.87044 18.20741 
1 1 1    0    4   11 o  254.290   7.4609 52569.05  3074.50 52849.18  4347.64 52288.84  4348.35  254.545   10.540  253.183   10.598 1.362350 14.94690 
1 1 1    0    4   12 o  512.356   14.180 215580.09 11773.72 210782.00 16649.64 220379.30 16651.47  503.026   20.425  514.663   19.965 -11.63718 28.56191 
1 1 1    0    4   13 o  513.723   16.432 218482.30 13680.08 224217.91 16756.84 207020.30 23688.28  517.805   19.970  487.237   30.149 30.56839 36.16300 
1 1 1    0    4   14 o  107.114   6.2380  9366.41  1078.11  8770.35  1552.38  9921.74  1498.41  103.140   9.3907  109.917   8.4777 -6.776802 12.65131 
1 1 1    0    4   15 o  291.571   9.7541 69804.59  4608.81 73887.97  8004.90 67779.81  5636.81  295.768   16.770  286.271   12.151 9.497284 20.70941 
1 1 1    0    4   16 o  152.243   10.679 19257.79  2618.09   0.0000   0.0000 19257.79  2618.09  ?   ?   152.243   10.679 0.000000 10.67946 
1 1 1    0    4   17 o   51.499   7.9262  2226.86  640.277   0.0000   0.0000  2226.86  640.277  ?   ?    51.499   7.9262 0.000000 7.926223 
1 1 1    0    4   18 o  100.860   4.9240  8290.41  804.810  8384.29  1366.99  8240.60  995.659  100.525   8.4703  100.209   6.1611 0.3157959 10.47404 
1 1 1    0    4   19 o   95.509   9.5208  7653.90  1453.94  7653.90  1453.94   0.0000   0.0000   95.509   9.5208  ?   ?  0.000000 9.520761 
1 1 1    0    4   20 o  114.356   6.3609 10746.14  1174.12 10458.92  1654.00 11037.89  1666.99  111.966   9.1970  115.108   9.0085 -3.142021 12.87392 
1 1 1    0    4   21 o   94.339   6.8098  7330.64  1034.08  6627.54  1351.09  8324.96  1606.71   88.975   9.5181   99.643   10.089 -10.66765 13.87049 
1 1 1    0    4   22 o   79.146   4.6346  5131.88  591.827  5432.83  851.239  4850.29  823.395   81.011   6.5399   76.472   6.7122 4.538673 9.371402 
1 1 1    0    4   23 o  110.865   4.9534 10055.27  889.932  9667.92  1273.83 10424.58  1243.81  107.864   7.3311  112.188   6.8746 -4.324806 10.05012 
1 1 1    0    4   24 o   51.935   10.338  2380.29  839.498   0.0000   0.0000  2380.29  839.498  ?   ?    51.935   10.338 0.000000 10.33821 
1 1 1    0    4   25 o   87.541   6.6310  6367.18  933.719  9424.90  2231.23  5718.02  1028.07  102.876   13.726   82.546   7.7772 20.33079 15.77614 
1 1 1    0    5    0 o  186.027   5.7545 28112.36  1734.74 29039.94  2453.80 27185.54  2452.80  188.842   8.0184  182.682   8.2853 6.159775 11.53001 
1 1 1    0    5    1 o  161.126   5.2381 21084.27  1367.73 21366.97  1933.97 20801.40  1934.54  162.021   7.3659  159.852   7.4680 2.168839 10.48937 
1 1 1    0    5    2 o   36.500   4.7592  1100.00  274.801  821.388  385.754  1387.08  391.567   31.140   7.6899   40.859   6.1007 -9.718594 9.815967 
1 1 1    0    5    3 o  130.607   6.5187 13888.71  1379.70 14637.35  1950.56 13139.11  1951.82  133.480   9.0714  126.323   9.6065 7.156555 13.21267 
1 1 1    0    5    4 o   80.042   3.6993  5200.04  479.835  5523.66  678.860  4876.93  678.320   82.273   5.1171   77.247   5.4538 5.025909 7.478525 
1 1 1    0    5    5 o  212.899   6.4597 36912.70  2228.65 36427.61  3151.65 37397.89  3151.92  210.942   9.2197  213.762   9.0989 -2.819397 12.95352 
1 1 1    0    5    6 o  134.305   6.6332 14679.68  1443.68 14657.18  2045.98 14701.98  2037.40  133.565   9.5148  133.780   9.4588 -0.2149200 13.41644 
1 1 1    0    5    7 o  229.164   9.6285 42845.08  3575.71 45218.39  5062.48 40482.36  5051.17  234.313   13.388  221.450   14.149 12.86287 19.47928 
1 1 1    0    5    8 o  285.251   8.8967 66238.02  4112.56 73625.63  7129.46 62553.99  5034.61  299.538   14.688  276.824   11.223 22.71304 18.48453 
1 1 1    0    5    9 o  161.274   6.9679 21131.46  1821.05 15993.60  2558.90 26403.66  2592.14  139.533   11.417  180.122   8.8805 -40.58928 14.46388 
1 1 1    0    5   10 o  127.037   4.6278 13093.12  952.707 12734.73  1346.91 13451.97  1347.76  125.024   6.6721  128.524   6.4920 -3.500252 9.309264 
1 1 1    0    5   11 o  213.683   6.5303 37100.99  2261.31 36473.27  3196.19 37730.12  3199.76  211.561   9.3227  215.194   9.1755 -3.633438 13.08061 
1 1 1    0    5   12 o  350.934   9.9466 100546.90  5656.60 98476.21  7998.54 102618.70  8000.74  345.923   14.268  353.234   13.977 -7.310974 19.97349 
1 1 1    0    5   13 o  271.513   11.363 60492.14  4999.65 58624.21  7079.17 62351.01  7062.01  264.945   16.571  273.538   16.001 -8.592896 23.03581 
1 1 1    0    5   14 o   55.129   3.9844  2480.48  353.564  2493.98  495.681  2466.50  504.464   55.082   5.6323   54.754   5.7723 0.3276520 8.064894 
1 1 1    0    5   15 f  132.111   6.7582 14287.38  1442.00 13783.62  2010.26 14821.34  2069.63  129.062   9.6822  133.879   9.6033 -4.817429 13.63703 
1 1 1    0    5   16 o  154.493   6.0241 19487.07  1508.20 19062.40  1853.17 20320.12  2595.53  152.483   7.4996  156.307   10.305 -3.824921 12.74480 
1 1 1    0    5   17 o  179.812   5.7446 26399.78  1673.93 26383.53  2368.79 26415.99  2365.80  179.060   8.1634  179.176   8.1478 -0.1153564 11.53380 
1 1 1    0    5   18 o  109.135   8.9217  9921.63  1564.05   0.0000   0.0000  9921.63  1564.05  ?   ?   109.135   8.9217 0.000000 8.921674 
1 1 1    0    5   19 o   35.516   7.2055  1074.55  400.530   0.0000   0.0000  1074.55  400.530  ?   ?    35.516   7.2055 0.000000 7.205485 
1 1 1    0    5   20 o  119.908   9.4657 11981.58  1824.36 11981.58  1824.36   0.0000   0.0000  119.908   9.4657  ?   ?  0.000000 9.465702 
1 1 1    0    5   21 o   47.866   9.4436  1968.79  706.505  1968.79  706.505   0.0000   0.0000   47.866   9.4436  ?   ?  0.000000 9.443612 
1 1 1    0    5   22 o   19.852   7.6575  218.777  348.682  204.127  462.953  237.980  530.052   21.693   8.6829   23.212   9.2909 -1.519375 12.71664 
1 1 1    0    5   23 o  112.867   7.4254 10644.28  1350.54 10828.37  2125.79 10519.70  1748.83  111.225   11.983  110.958   9.8277 0.2674789 15.49774 
1 1 1    0    5   24 o   50.359   8.1829  2170.20  644.860  2308.55  1585.06  2142.75  705.922   50.246   16.677   49.743   9.0922 0.5029030 18.99482 
1 1 1    0    6    0 o  174.272   7.7881 24780.20  2199.45 22289.56  3105.87 27285.73  3115.14  164.157   11.753  182.035   10.606 -17.87759 15.83104 
1 1 1    0    6    1 o  194.149   8.4953 30805.57  2672.83 29282.61  3775.73 32335.37  3784.19  187.974   12.466  197.773   11.862 -9.798050 17.20766 
1 1 1    0    6    2 o   78.448   3.6215  4994.72  460.393  4830.67  650.363  5159.51  651.828   76.902   5.2501   79.507   5.0857 -2.605103 7.309466 
1 1 1    0    6    3 o  112.025   4.2273 10190.76  767.421 10976.97  1087.05  9409.58  1083.56  116.155   5.7750  107.325   6.2572 8.830017 8.514893 
1 1 1    0    6    4 o  101.961   4.0657  8438.88  671.785  8713.10  950.867  8165.60  949.230  103.358   5.6990  100.026   5.8819 3.332123 8.189946 
1 1 1    0    6    5 o  110.553   8.5898 10026.90  1526.81 10026.90  1526.81   0.0000   0.0000  110.553   8.5898  ?   ?  0.000000 8.589800 
1 1 1    0    6    6 o  152.067   10.250 18957.11  2511.24   0.0000   0.0000 18957.11  2511.24  ?   ?   152.067   10.250 0.000000 10.25037 
1 1 1    0    6    7 o  251.432   8.5253 51440.82  3473.65 50125.10  6017.83 52098.26  4253.88  246.633   15.130  252.775   10.385 -6.142563 18.35093 
1 1 1    0    6    8 o  375.046   14.555 115331.30  8845.97 100471.80 12500.23 130237.80 12519.97  346.620   22.373  396.702   19.475 -50.08151 29.66237 
1 1 1    0    6    9 o  352.839   9.9138 101469.20  5668.54 103881.20  8017.61 99058.52  8015.44  356.001   13.898  347.543   14.232 8.458862 19.89191 
1 1 1    0    6   10 o  369.544   10.403 111441.00  6230.20 112035.70  8810.96 110846.30  8810.72  369.220   14.726  367.227   14.805 1.993073 20.88188 
1 1 1    0    6   11 f  193.409   6.0395 30393.56  1892.94 30475.84  2679.05 30311.53  2674.99  193.402   8.5480  192.879   8.5582 0.5233459 12.09589 
1 1 1    0    6   12 o  176.559   8.2159 25419.95  2350.73 20590.77  3333.04 30199.56  3315.90  157.600   13.171  191.728   10.715 -34.12770 16.97932 
1 1 1    0    6   13 o  231.176   7.0401 43570.28  2637.40 43058.66  3729.13 44082.28  3730.56  229.086   10.045  231.826   9.9302 -2.739807 14.12485 
1 1 1    0    6   14 o  214.089   9.4938 37675.48  3293.76 41161.52  4645.34 34150.91  4670.94  222.063   12.965  201.509   14.399 20.55327 19.37567 
1 1 1    0    6   15 o   70.240   4.0278  4023.76  456.551  3856.21  641.684  4195.53  649.711   68.507   5.8356   71.508   5.6528 -3.000488 8.124618 
1 1 1    0    6   16 o   50.764   4.7615  2117.21  387.125  1935.10  489.081  2422.70  633.463   48.227   6.4172   53.842   7.4606 -5.614418 9.840815 
1 1 1    0    6   17 o  201.653   13.331 34604.09  4331.84 34604.09  4331.84   0.0000   0.0000  201.653   13.331  ?   ?  0.000000 13.33118 
1 1 1    0    6   18 o   27.849   10.580  477.649  659.063  477.649  659.063   0.0000   0.0000   27.849   10.580  ?   ?  0.000000 10.58006 
1 1 1    0    6   19 o  190.713   8.6029 30077.77  2658.78   0.0000   0.0000 30077.77  2658.78  ?   ?   190.713   8.6029 0.000000 8.602904 
1 1 1    0    6   20 o  128.742   11.170 13973.96  2307.24   0.0000   0.0000 13973.96  2307.24  ?   ?   128.742   11.170 0.000000 11.16971 
1 1 1    0    6   21 o   43.088   8.8346  1602.56  596.161  1602.56  596.161   0.0000   0.0000   43.088   8.8346  ?   ?  0.000000 8.834581 
1 1 1    0    6   22 o  154.763   7.9330 19974.28  1982.88 19974.28  1982.88   0.0000   0.0000  154.763   7.9330  ?   ?  0.000000 7.932991 
1 1 1    0    6   23 f  124.841   10.254 13460.72  2056.11   0.0000   0.0000 13460.72  2056.11  ?   ?   124.841   10.254 0.000000 10.25382 
1 1 1    0    6   24 o  118.566   10.024 12016.63  1907.95 12016.63  1907.95   0.0000   0.0000  118.566   10.024  ?   ?  0.000000 10.02396 
1 1 1    0    7    0 o   79.449   3.7523  5123.04  483.109  5459.13  684.143  4788.77  682.299   81.788   5.1886   76.540   5.5382 5.248093 7.589079 
1 1 1    0    7    1 o  103.412   4.1065  8681.41  688.170  8512.38  972.705  8850.79  973.734  102.129   5.9025  104.159   5.7917 -2.030251 8.269397 
1 1 1    0    7    2 o   24.312   3.7982  491.116  144.749  426.449  198.143  565.120  211.966   22.461   5.4899   25.910   5.2285 -3.449049 7.581293 
1 1 1    0    7    3 o  190.269   8.4012 29516.86  2590.39 29493.09  3667.07 29540.54  3659.66  189.211   12.022  189.373   11.987 -0.1618500 16.97697 
1 1 1    0    7    4 o  368.772   14.886 111989.60  8896.18 109424.20 12584.30 114552.40 12577.90  360.744   21.626  369.448   21.096 -8.704254 30.21169 
1 1 1    0    7    5 o  285.798   7.9932 66445.30  3701.99 65946.19  5235.34 66944.44  5235.47  284.150   11.370  286.309   11.284 -2.159607 16.01858 
1 1 1    0    7    6 o  155.872   5.1351 19715.61  1297.09 20451.43  1836.75 18983.59  1831.98  158.644   7.1445  152.829   7.3971 5.814911 10.28400 
1 1 1    0    7    7 o  421.562   16.736 146307.91 11433.20 141879.80 16162.61 150743.00 16175.36  410.859   24.384  423.992   23.636 -13.13367 33.95953 
1 1 1    0    7    8 o  186.571   5.9462 28265.42  1797.78 28081.04  2543.02 28449.63  2541.86  185.757   8.4479  186.978   8.3889 -1.220810 11.90552 
1 1 1    0    7    9 o  138.452   4.6224 15554.14  1037.11 15518.80  1469.03 15589.25  1464.37  138.194   6.5597  138.509   6.5240 -0.3155212 9.251635 
1 1 1    0    7   10 o  116.411   5.9657 11039.21  1121.63 13991.84  1631.16  8390.91  1544.82  130.883   7.7248  100.967   9.5552 29.91567 12.28716 
1 1 1    0    7   11 o  101.082   5.8832  8334.06  959.536  9196.07  1388.71  7546.55  1327.35  105.893   8.1554   95.787   8.6442 10.10529 11.88414 
1 1 1    0    7   12 o   35.749   4.7602  1056.62  268.915  972.299  381.720  1139.69  378.903   33.901   7.1722   36.858   6.5852 -2.957684 9.736798 
1 1 1    0    7   13 o  178.719   8.2102 26154.78  2377.82 26785.16  3348.33 25513.41  3377.36  179.587   11.567  175.102   11.974 4.485001 16.64843 
1 1 1    0    7   14 o   32.084   6.1952  868.530  310.450  908.958  361.614  755.216  605.408   32.719   7.0297   30.978   10.308 1.740171 12.47690 
1 1 1    0    7   15 o   50.322   4.3222  2075.82  349.052  1986.19  498.108  2162.30  489.278   48.863   6.4480   51.098   6.0246 -2.234905 8.824514 
1 1 1    0    7   16 o   67.099   5.9281  3708.54  637.961  2984.97  944.900  4314.69  864.833   59.131   10.231   72.082   7.5141 -12.95141 12.69410 
1 1 1    0    7   17 o   55.339   5.9984  2537.08  529.318  3301.59  846.412  2046.07  678.325   62.592   8.5696   48.957   8.8769 13.63514 12.33846 
1 1 1    0    7   18 o  127.825   5.8209 13377.67  1205.77 13251.15  1450.65 13660.43  2168.69  126.713   7.0931  127.251   10.614 -0.5387115 12.76556 
1 1 1    0    7   19 o  224.522   9.9995 41921.84  3638.28 41477.63  5071.07 42393.05  5222.89  220.011   14.301  222.193   14.586 -2.182175 20.42725 
1 1 1    0    7   20 o  110.578   5.9688 10061.84  1065.61 10035.81  1989.56 10072.31  1261.87  108.230   11.521  110.288   7.0981 -2.058632 13.53191 
1 1 1    0    7   21 o  116.571   7.0991 11274.36  1334.68   0.0000   0.0000 11274.36  1334.68  ?   ?   116.571   7.0991 0.000000 7.099145 
1 1 1    0    7   22 o  148.339   12.649 19533.10  3011.60 19533.10  3011.60   0.0000   0.0000  148.339   12.649  ?   ?  0.000000 12.64897 
1 1 1    0    7   23 o   28.437   13.192 -964.2809  1453.27 -964.2809  1453.27   0.0000   0.0000   28.437   13.192  ?   ?  0.000000 13.19233 
1 1 1    0    8    0 o  287.422   8.1890 67290.78  3814.23 69311.25  5394.11 65270.27  5394.16  290.977   11.439  282.277   11.792 8.699921 16.42908 
1 1 1    0    8    1 f  370.277   11.965 112255.50  7179.74 110275.10 12430.07 113247.10  8795.34  362.405   21.258  370.957   14.631 -8.551575 25.80656 
1 1 1    0    8    2 o  200.889   8.7251 32864.69  2840.41 33813.68  4020.84 31919.37  4013.06  202.907   12.286  197.044   12.634 5.863007 17.62315 
1 1 1    0    8    3 f  308.060   12.424 77606.73  6202.20 81767.07  8776.83 73456.98  8765.66  314.413   17.292  297.606   18.264 16.80658 25.15138 
1 1 1    0    8    4 o  333.841   9.0854 90723.20  4915.17 90653.07  6950.48 90793.36  6951.73  332.934   12.883  333.194   12.875 -0.2593689 18.21316 
1 1 1    0    8    5 o  344.283   13.923 97092.48  7767.67 100001.20 10981.99 94180.43 10988.30  347.044   19.607  336.493   20.245 10.55136 28.18378 
1 1 1    0    8    6 o   76.442   5.5155  4767.77  678.646  4440.33  948.331  5111.47  971.592   73.444   8.1029   78.916   7.6953 -5.472130 11.17470 
1 1 1    0    8    7 o  363.011   10.329 107499.80  6076.01 109664.90  8594.53 105336.50  8591.03  365.449   14.512  358.068   14.806 7.381256 20.73195 
1 1 1    0    8    8 o  136.751   4.6835 15175.82  1037.89 15215.58  1470.32 15136.33  1465.30  136.824   6.6312  136.468   6.6258 0.3564148 9.374149 
1 1 1    0    8    9 o  241.926   10.402 47834.81  4078.19 42203.42  5776.34 53431.58  5758.56  225.417   15.915  254.427   14.021 -29.01007 21.21025 
1 1 1    0    8   10 o  137.544   7.0172 15443.02  1558.89 14523.27  2225.96 16328.31  2183.86  132.772   10.429  140.995   9.6153 -8.222916 14.18550 
1 1 1    0    8   11 o   86.739   3.9972  6108.51  561.859  6089.20  793.706  6127.91  795.475   86.325   5.7059   86.601   5.7001 -0.2759247 8.065241 
1 1 1    0    8   12 o  256.590   10.926 54361.22  4543.19 56128.80  6412.61 52579.86  6437.55  257.951   15.411  249.239   16.023 8.711914 22.23177 
1 1 1    0    8   13 o   99.715   4.3696  8087.23  706.090  7926.59  1002.07  8245.63  995.088   98.318   6.3230  100.316   6.1509 -1.998390 8.821181 
1 1 1    0    8   14 o  228.265   7.0375 42710.05  2603.25 41898.73  3681.60 43521.32  3681.50  224.715   10.110  229.128   9.9149 -4.412582 14.16039 
1 1 1    0    8   16 o  158.880   7.7694 20826.94  2000.39 19188.74  2851.64 22414.08  2806.84  150.352   11.799  163.221   10.670 -12.86870 15.90801 
1 1 1    0    8   17 o   83.649   4.3802  5720.40  591.696  5433.59  820.582  6031.05  853.987   81.133   6.2904   85.522   6.2041 -4.389450 8.835153 
1 1 1    0    8   18 o  161.816   8.0036 21583.47  2098.75 21419.36  2890.78 21766.39  3051.94  159.526   11.254  160.516   11.816 -0.9896698 16.31799 
1 1 1    0    8   19 o  245.368   7.5638 49697.03  3007.55 50493.23  4261.76 48907.11  4244.93  245.052   10.732  241.062   10.866 3.990158 15.27258 
1 1 1    0    8   20 o   20.041   7.9991  177.699  391.714  276.771  580.676   94.966  530.635   24.391   9.7379   21.629   9.0451 2.761793 13.29063 
1 1 1    0    8   21 o   51.566   8.9125  2297.04  717.824  2065.43  1411.23  2377.88  833.735   47.718   15.731   52.014   10.256 -4.295822 18.77921 
1 1 1    0    8   22 o  128.499   7.7225 13877.15  1600.64   0.0000   0.0000 13877.15  1600.64  ?   ?   128.499   7.7225 0.000000 7.722500 
1 1 1    0    9    0 o  359.823   20.857 107784.60 12109.75 107784.60 12109.75   0.0000   0.0000  359.823   20.857  ?   ?  0.000000 20.85726 
1 1 1    0    9    1 o  458.718   18.279 173630.70 13588.02 165113.09 19217.68 182145.91 19215.05  441.942   26.963  465.198   25.587 -23.25513 37.17096 
1 1 1    0    9    2 o  259.760   10.753 55021.60  4526.25 56766.20  6405.97 53282.31  6396.22  262.616   15.116  254.275   15.598 8.341629 21.72090 
1 1 1    0    9    3 f  511.545   16.597 215323.59 13758.22 218235.70 23831.19 213867.80 16849.87  506.244   29.172  507.787   20.477 -1.543610 35.64161 
1 1 1    0    9    4 o  380.813   15.116 119086.60  9328.65 111868.90 13182.92 126325.80 13202.50  365.596   22.359  389.294   21.005 -23.69843 30.67802 
1 1 1    0    9    5 o  151.742   5.0227 18686.38  1235.09 19264.46  1745.76 18107.08  1747.60  153.958   6.9973  149.246   7.2258 4.711502 10.05849 
1 1 1    0    9    6 o  229.393   6.8203 42770.52  2535.35 43219.50  3588.19 42322.87  3582.86  230.239   9.6170  227.826   9.7044 2.413651 13.66248 
1 1 1    0    9    7 o  138.007   4.9646 15460.70  1110.29 16138.34  1575.57 14792.23  1564.87  140.878   6.9014  134.664   7.1969 6.213959 9.971248 
1 1 1    0    9    8 o  244.761   10.387 48994.63  4119.75 47988.84  5839.33 49991.42  5813.16  240.573   15.054  245.699   14.667 -5.126526 21.01762 
1 1 1    0    9    9 o  192.405   8.5825 30233.10  2676.00 30192.29  3803.15 30273.10  3766.00  191.096   12.347  191.396   12.206 -0.2999268 17.36166 
1 1 1    0    9   10 o  103.570   4.4043  8714.12  739.214  9083.48  1050.56  8351.92  1040.33  105.432   6.1758  101.051   6.3857 4.380066 8.883592 
1 1 1    0    9   11 o  145.466   7.2622 17296.32  1711.93 17971.21  2398.09 16594.96  2444.66  147.349   10.104  141.370   10.752 5.979523 14.75424 
1 1 1    0    9   12 o  150.533   5.2073 18463.07  1270.29 18793.61  1798.18 18133.78  1794.76  151.464   7.3260  148.566   7.4786 2.897476 10.46900 
1 1 1    0    9   13 o  100.726   4.3800  8258.47  714.952  8122.25  1008.98  8395.84  1013.22   99.458   6.2926  101.142   6.2119 -1.684334 8.842200 
1 1 1    0    9   14 o   50.480   6.1619  2114.98  493.607  1620.81  756.189  2481.87  651.567   43.248   10.817   54.441   7.5921 -11.19273 13.21568 
1 1 1    0    9   15 o  112.409   6.4232 10399.28  1165.21 10680.64  1691.83 10145.39  1607.14  112.972   9.3245  110.177   9.0822 2.795082 13.01667 
1 1 1    0    9   16 o   90.783   6.5602  6807.65  958.609  7287.14  1292.00  6220.44  1429.80   93.305   8.6430   85.469   10.547 7.835472 13.63583 
1 1 1    0    9   17 o  114.710   10.576 11078.22  1943.90   0.0000   0.0000 11078.22  1943.90  ?   ?   114.710   10.576 0.000000 10.57638 
1 1 1    0    9   18 o  181.413   9.0676 27355.19  2665.74 25106.70  3915.68 29297.51  3639.33  170.135   14.336  185.541   12.171 -15.40677 18.80583 
1 1 1    0    9   19 o   96.576   6.2148  7713.32  967.470  7001.47  1854.11  7979.65  1134.10   88.887   13.279   97.902   7.1988 -9.015015 15.10474 
1 1 1    0    9   20 o   73.899   7.4640  4584.74  881.603  5240.17  1620.15  4309.03  1050.79   76.244   13.612   70.917   9.3732 5.326904 16.52719 
1 1 1    0    9   21 o   69.796   5.4904  4044.33  615.986  4024.31  898.587  4062.08  846.056   68.614   8.2467   69.174   7.6769 -0.5602188 11.26686 
1 1 1    0   10    0 o  194.466   6.9422 30724.90  2187.76 29438.11  3779.23 31373.46  2683.03  189.399   12.381  196.382   8.4308 -6.983002 14.97915 
1 1 1    0   10    1 o   93.083   6.0324  7064.70  905.056  7064.70  905.056   0.0000   0.0000   93.083   6.0324  ?   ?  0.000000 6.032426 
1 1 1    0   10    2 o  216.661   13.440 38593.02  4695.71 38593.02  4695.71   0.0000   0.0000  216.661   13.440  ?   ?  0.000000 13.44041 
1 1 1    0   10    3 o  201.565   8.9253 33086.06  2915.37 31789.52  4083.68 34433.71  4163.38  196.633   12.887  204.741   12.610 -8.108154 18.02986 
1 1 1    0   10    4 o  296.879   8.5466 71767.80  4111.77 72992.88  5811.65 70539.95  5818.21  298.687   12.007  293.572   12.230 5.114807 17.13858 
1 1 1    0   10    5 o   98.254   4.5696  7834.19  727.576  8116.44  1027.76  7550.64  1030.14   99.731   6.3929   96.149   6.6523 3.582672 9.226203 
1 1 1    0   10    6 o  147.167   5.2786 17589.54  1258.90 17086.90  1778.12 18094.71  1782.58  144.672   7.6112  149.102   7.3775 -4.429855 10.59992 
1 1 1    0   10    7 o  110.538   6.3778  9972.72  1137.59  9358.90  1639.52 10542.59  1579.75  106.570   9.5964  113.323   8.6680 -6.753830 12.93156 
1 1 1    0   10    8 o  154.208   6.1324 19356.21  1532.46 19907.55  2670.67 19085.56  1871.17  155.322   10.675  152.947   7.5495 2.375381 13.07492 
1 1 1    0   10    9 o   36.013   7.6292  1099.46  431.389  945.758  561.188  1321.48  674.465   33.584   9.7416   39.371   10.412 -5.786655 14.25844 
1 1 1    0   10   10 o  218.128   9.6019 39192.87  3394.10 43271.95  4793.59 35091.96  4806.40  227.279   13.070  203.736   14.656 23.54378 19.63716 
1 1 1    0   10   11 o  131.355   4.6980 14047.35  1000.03 14129.62  1417.77 13965.89  1410.77  131.254   6.6877  130.488   6.6941 0.7656860 9.462402 
1 1 1    0   10   12 o  132.247   4.9031 14254.40  1050.78 14119.12  1488.10 14388.92  1483.97  131.031   7.0339  132.304   6.9457 -1.273483 9.885235 
1 1 1    0   10   13 o  212.487   9.4615 37451.02  3257.96 36686.95  4633.69 38198.03  4581.66  207.172   13.882  211.769   13.420 -4.597336 19.30844 
1 1 1    0   10   14 o  114.515   9.0992 10962.72  1674.66   0.0000   0.0000 10962.72  1674.66  ?   ?   114.515   9.0992 0.000000 9.099226 
1 1 1    0   10   15 o   29.157   7.1982  728.276  338.066  461.311  641.622  830.873  397.757   27.410   10.433   31.103   7.8818 -3.692999 13.07547 
1 1 1    0   10   16 o   76.524   6.7336  4841.79  826.534  4694.12  1070.57  5059.69  1300.48   74.749   9.0203   77.115   10.694 -2.365898 13.99059 
1 1 1    0   10   17 o   46.934   9.5715  1898.26  703.306  911.110  1518.71  2167.76  793.523   39.989   15.817   50.089   10.124 -10.10014 18.77929 
1 1 1    0   10   18 o   31.277   7.9894  845.343  406.406  836.561  602.210  852.687  550.725   31.719   10.267   31.703   9.7610 0.1598358E-01 14.16613 
1 1 1    0   10   19 o   96.867   7.2682  7831.40  1132.61  7625.08  1865.65  7951.82  1425.31   92.884   12.730   96.780   9.1987 -3.895576 15.70529 
1 1 1    0   10   20 o   34.639   8.1056  1051.00  446.927  1050.12  664.304  1051.73  604.080   34.596   10.732   34.506   10.135 0.8967590E-01 14.76125 
1 1 1    0   10   21 o   48.724   10.262  2099.27  784.683  2151.60  945.910  1983.79  1405.17   48.751   12.044   46.781   15.706 1.970291 19.79199 
1 1 1    0   11    0 o  300.340   17.994 74864.85  8717.57   0.0000   0.0000 74864.85  8717.57  ?   ?   300.340   17.994 0.000000 17.99416 
1 1 1    0   11    1 o  172.506   12.365 24482.16  3433.85   0.0000   0.0000 24482.16  3433.85  ?   ?   172.506   12.365 0.000000 12.36548 
1 1 1    0   11    2 o  153.396   7.5440 19143.58  1875.30 19143.58  1875.30   0.0000   0.0000  153.396   7.5440  ?   ?  0.000000 7.543966 
1 1 1    0   11    3 o  386.050   15.542 123009.60  9722.83 123009.60  9722.83   0.0000   0.0000  386.050   15.542  ?   ?  0.000000 15.54151 
1 1 1    0   11    4 o  445.647   12.267 162994.41  8858.68 162773.70 12524.71 163215.30 12531.41  442.461   17.468  443.070   17.453 -0.6091614 24.69275 
1 1 1    0   11    5 o  194.510   8.7612 30889.20  2761.61 28986.86  3922.54 32758.85  3888.69  187.144   13.015  199.277   12.099 -12.13298 17.77011 
1 1 1    0   11    6 o  185.172   8.3942 28013.70  2518.90 27636.70  3583.86 28381.76  3541.05  182.711   12.174  185.268   11.857 -2.557343 16.99350 
1 1 1    0   11    7 o  298.772   8.7572 73102.44  4239.97 72571.37  5996.01 73633.59  5996.43  296.064   12.497  298.269   12.406 -2.205322 17.60946 
1 1 1    0   11    8 o  187.048   8.5101 28689.92  2579.56 28826.19  3628.50 28550.66  3667.93  186.001   12.104  185.022   12.303 0.9781036 17.25916 
1 1 1    0   11    9 o   34.569   8.1696  1019.95  450.412  1152.88  583.908  824.641  707.772   36.721   9.6764   32.702   11.146 4.019436 14.76021 
1 1 1    0   11   10 o   89.628   4.3198  6537.13  627.431  6325.73  888.807  6747.12  885.844   87.737   6.2931   90.670   6.0638 -2.933388 8.739166 
1 1 1    0   11   11 o  222.426   8.0328 40737.08  2895.39 41173.81  5031.45 40520.85  3540.32  219.517   14.220  220.927   9.8887 -1.409775 17.32061 
1 1 1    0   11   12 o  145.353   7.3310 17416.38  1721.23 17091.68  2469.63 17723.08  2400.24  142.593   10.767  145.460   10.248 -2.866959 14.86434 
1 1 1    0   11   13 o  239.572   7.4140 47338.38  2878.34 47535.21  4073.44 47142.10  4067.76  237.920   10.565  236.910   10.595 1.009674 14.96273 
1 1 1    0   11   14 o  110.144   9.4457 10195.79  1669.66 10195.79  1669.66   0.0000   0.0000  110.144   9.4457  ?   ?  0.000000 9.445703 
1 1 1    0   11   15 o  127.764   7.2268 13465.43  1490.14 14030.15  2048.54 12830.82  2171.60  129.460   9.8382  123.285   10.985 6.175224 14.74627 
1 1 1    0   11   16 o  181.112   7.0776 27007.54  2077.24 25078.35  2566.10 30674.70  3537.95  173.371   9.1662  190.227   11.531 -16.85594 14.73061 
1 1 1    0   11   17 o   52.396   10.822  2415.53  888.448  2851.29  1310.74  2045.16  1208.40   55.773   14.402   47.612   14.420 8.160988 20.38043 
1 1 1    0   11   18 o   65.760   7.7644  3648.82  811.456  3943.52  1523.14  3532.03  958.861   65.408   14.725   64.058   9.5269 1.349342 17.53805 
1 1 1    0   11   19 o   72.592   6.3590  4412.57  740.504  4830.78  1605.76  4299.61  834.540   71.690   14.323   71.275   7.3298 0.4151535 16.08948 
1 1 1    0   11   20 o   23.750   10.522 -178.0420  803.152 -178.0420  803.152   0.0000   0.0000   23.750   10.522  ?   ?  0.000000 10.52228 
1 1 1    0   12    0 o  163.665   5.7648 21762.97  1528.95 22545.07  2152.53 20966.55  2172.14  166.372   7.9838  160.183   8.3971 6.189880 11.58678 
1 1 1    0   12    1 o  139.288   7.6342 15847.45  1716.62   0.0000   0.0000 15847.45  1716.62  ?   ?   139.288   7.6342 0.000000 7.634193 
1 1 1    0   12    2 o  189.894   9.0312 29449.48  2779.16   0.0000   0.0000 29449.48  2779.16  ?   ?   189.894   9.0312 0.000000 9.031213 
1 1 1    0   12    5 o   99.177   6.2862  8046.31  1005.08  8046.31  1005.08   0.0000   0.0000   99.177   6.2862  ?   ?  0.000000 6.286164 
1 1 1    0   12    6 o  173.591   6.5477 24588.64  1841.93 24398.21  2264.69 24960.77  3165.89  172.597   8.0969  173.345   11.333 -0.7477875 13.92786 
1 1 1    0   12    7 o   99.292   9.6608  8204.22  1534.80   0.0000   0.0000  8204.22  1534.80  ?   ?    99.292   9.6608 0.000000 9.660831 
1 1 1    0   12    8 o   36.100   5.5993  1087.86  316.952  1162.29  454.198  1017.22  442.507   36.944   7.8298   34.506   8.0592 2.437511 11.23640 
1 1 1    0   12    9 o  210.309   6.5822 36219.10  2243.28 36462.41  3172.64 35975.84  3172.31  209.903   9.3271  208.468   9.3903 1.434860 13.23526 
1 1 1    0   12   10 o   30.160   6.5033  773.330  308.497  875.555  466.548  693.910  411.230   32.035   8.7429   28.708   8.3425 3.326466 12.08452 
1 1 1    0   12   11 o   36.040   11.218  1091.60  725.146  1091.60  725.146   0.0000   0.0000   36.040   11.218  ?   ?  0.000000 11.21783 
1 1 1    0   12   12 o  104.296   5.3678  8924.01  904.155  8910.99  1088.16  8953.04  1624.95  103.923   6.4939  102.984   9.8572 0.9394836 11.80407 
1 1 1    0   12   13 o   50.317   9.7678  2182.21  767.742  2578.90  936.057  1366.85  1341.98   54.453   10.987   42.186   15.268 12.26648 18.80984 
1 1 1    0   12   15 o   90.771   7.2005  6835.09  1050.48  5806.56  1675.07  7501.81  1348.64   81.424   13.142   94.557   8.9062 -13.13284 15.87582 
1 1 1    0   12   16 o   27.297   10.211  499.013  608.631  490.096  672.799  539.186  1428.03   27.933   10.671   36.089   14.943 -8.156252 18.36239 
1 1 1    0   12   17 o  126.332   11.434 13847.96  2315.37 13847.96  2315.37   0.0000   0.0000  126.332   11.434  ?   ?  0.000000 11.43357 
1 1 1    0   12   18 o   51.598   11.815  2435.62  966.628  2617.97  1359.63  2249.26  1374.53   52.102   15.178   48.524   15.490 3.577690 21.68648 
1 1 1    0   13    0 o  245.683   8.5759 49338.41  3414.37 47590.30  4188.75 52799.73  5894.14  240.695   10.739  251.730   14.510 -11.03510 18.05187 
1 1 1    0   13    1 o   32.448   8.4382  892.766  447.871  869.679  751.459  905.485  557.760   33.749   11.485   32.981   9.7537 0.7684669 15.06766 
1 1 1    0   13    2 o  115.295   6.6133 10871.98  1230.45  9579.78  1766.89 12088.76  1714.55  107.470   10.270  121.179   8.7908 -13.70933 13.51881 
1 1 1    0   13    3 o   25.724   9.0258  480.332  465.446   0.0000   0.0000  480.332  465.446  ?   ?    25.724   9.0258 0.000000 9.025798 
1 1 1    0   13    4 o   52.972   6.8987  2330.19  578.149   0.0000   0.0000  2330.19  578.149  ?   ?    52.972   6.8987 0.000000 6.898702 
1 1 1    0   13    7 o   48.638   5.9319  1961.02  457.859  2381.36  814.090  1766.55  553.737   52.789   9.8795   45.757   7.7440 7.031734 12.55284 
1 1 1    0   13    8 o  145.533   5.1239 17276.67  1208.43 17606.67  1703.29 16942.22  1714.71  146.445   7.1772  143.414   7.4033 3.031830 10.31127 
1 1 1    0   13    9 o  115.691   9.2009 11169.17  1710.74   0.0000   0.0000 11169.17  1710.74  ?   ?   115.691   9.2009 0.000000 9.200938 
1 1 1    0   13   10 o   28.032   8.2670  661.913  401.182  692.066  743.056  649.507  476.620   31.181   11.349   28.271   9.1317 2.909908 14.56679 
1 1 1    0   13   11 o  158.047   6.4736 20535.38  1658.02 19924.72  1985.31 21943.20  3014.41  154.931   7.9340  160.429   11.675 -5.497864 14.11567 
1 1 1    0   13   12 o  156.133   8.4316 20235.07  2125.45 22174.27  2910.94 18020.63  3110.67  162.044   11.153  144.696   13.419 17.34779 17.44864 
1 1 1    0   13   13 f  114.183   5.3819 10653.78  995.848 10540.75  1390.86 10772.68  1426.50  112.846   7.6509  114.051   7.7644 -1.204552 10.90061 
1 1 1    0   13   14 o   24.625   8.9279  426.322  459.178  433.597  771.754  422.336  571.301   28.639   11.292   26.002   9.8572 2.636786 14.98876 
1 1 1    0   13   15 o   80.947   9.0615  5570.00  1168.27   0.0000   0.0000  5570.00  1168.27  ?   ?    80.947   9.0615 0.000000 9.061478 
1 1 1    0   13   16 o   32.762   10.859  895.368  672.087   0.0000   0.0000  895.368  672.087  ?   ?    32.762   10.859 0.000000 10.85900 
1 1 1    0   13   17 o  126.664   6.6472 13421.47  1359.66 13147.10  1584.06 14189.36  2650.03  124.567   7.8879  124.600   13.331 -0.3274536E-01 15.48993 
1 1 1    0   13   18 o   35.188   13.602  848.804  1102.05  1390.44  1279.77 -705.2596  2167.77   40.950   14.896   36.072   16.507 4.878475 22.23450 
1 1 1    0   14    0 o  119.210   6.8335 11642.84  1314.59 10331.84  1902.45 12840.84  1818.61  111.371   10.672  124.708   9.0609 -13.33675 13.99950 
1 1 1    0   14    1 o   63.923   5.1454  3348.04  528.493  3579.93  679.859  2993.92  840.133   65.913   6.4474   59.721   8.9571 6.191971 11.03621 
1 1 1    0   14    2 o   84.587   4.6419  5839.19  633.861  5544.65  880.052  6156.71  913.725   82.101   6.6723   86.562   6.5626 -4.460869 9.358835 
1 1 1    0   14    3 o  127.766   7.3309 13420.46  1511.49 13584.90  2031.49 13216.55  2262.21  127.803   9.8857  125.580   11.235 2.222679 14.96495 
1 1 1    0   14    4 o   57.067   13.725  2856.52  1253.77   0.0000   0.0000  2856.52  1253.77  ?   ?    57.067   13.725 0.000000 13.72526 
1 1 1    0   14    6 o   64.775   7.7748  3499.17  799.815  3559.61  968.538  3369.58  1418.19   64.904   9.4887   61.716   14.437 3.188568 17.27615 
1 1 1    0   14    7 o   85.181   6.4370  5980.11  881.989  5980.11  881.989   0.0000   0.0000   85.181   6.4370  ?   ?  0.000000 6.436955 
1 1 1    0   14    8 f  139.221   10.640 16351.93  2382.23 16351.93  2382.23   0.0000   0.0000  139.221   10.640  ?   ?  0.000000 10.63958 
1 1 1    0   14    9 o   70.969   5.4046  4145.55  616.888  4097.78  1029.69  4172.29  770.461   69.490   9.3839   70.883   6.7905 -1.393341 11.58312 
1 1 1    0   14   10 o  109.745   7.6436  9988.27  1350.89  9642.69  1760.09 10483.68  2107.37  106.833   10.294  110.675   11.939 -3.841980 15.76406 
1 1 1    0   14   11 o   89.761   8.7022  6729.11  1249.92  7014.44  1589.98  6267.52  2022.29   90.868   11.023   84.029   15.419 6.838661 18.95428 
1 1 1    0   14   12 o   83.894   8.8201  5906.94  1181.17   0.0000   0.0000  5906.94  1181.17  ?   ?    83.894   8.8201 0.000000 8.820107 
1 1 1    0   14   13 o  170.878   6.9480 24158.08  1923.98 23422.90  2398.03 25486.38  3223.33  166.948   8.8958  172.018   11.632 -5.069702 14.64334 
1 1 1    0   14   14 o  126.110   7.3905 13252.08  1503.77 14383.02  2304.11 12412.93  1984.74  129.212   11.112  120.511   10.261 8.701393 15.12469 
1 1 1    0   14   15 o   43.482   7.7599  1628.06  526.729  1848.70  837.525  1483.69  677.485   45.240   11.422   40.797   10.258 4.443012 15.35229 
1 1 1    0   14   16 o   30.874   12.296  560.114  923.742  539.649  1070.38  619.832  1828.47   32.103   13.076   38.673   16.508 -6.570160 21.05927 
1 1 1    0   14   17 o   91.892   18.000  8287.60  2584.48   0.0000   0.0000  8287.60  2584.48  ?   ?    91.892   18.000 0.000000 17.99956 
1 1 1    0   15    0 o   70.474   5.0526  4067.17  573.206  3815.64  761.465  4396.07  870.753   67.907   7.0210   72.844   7.4828 -4.936630 10.26089 
1 1 1    0   15    1 o   59.863   8.5222  3007.44  803.399  2892.53  909.966  3413.64  1710.89   58.326   9.9864   61.899   16.680 -3.572315 19.44077 
1 1 1    0   15    2 f  189.823   8.9796 29749.72  2762.24 30833.83  3840.69 28588.12  3975.59  191.252   12.460  183.536   13.461 7.715652 18.34240 
1 1 1    0   15    3 o  254.695   8.9194 53591.27  3681.38 52825.39  4521.39 55097.63  6341.00  251.551   11.092  252.955   15.544 -1.404282 19.09559 
1 1 1    0   15    4 o   21.694   7.6804  337.868  337.651  353.066  500.017  325.129  457.792   24.286   9.2181   23.285   8.8246 1.001060 12.76111 
1 1 1    0   15    5 o  112.773   5.3642 10391.08  980.310 10327.24  1224.84 10504.87  1635.16  111.951   6.7834  112.186   9.0719 -0.2347488 11.32762 
1 1 1    0   15    6 o  113.315   9.2749 10757.17  1688.22   0.0000   0.0000 10757.17  1688.22  ?   ?   113.315   9.2749 0.000000 9.274861 
1 1 1    0   15    7 o  115.742   9.3584 11245.34  1740.27   0.0000   0.0000 11245.34  1740.27  ?   ?   115.742   9.3584 0.000000 9.358441 
1 1 1    0   15    8 o  105.950   7.0095  9276.81  1196.69  9276.81  1196.69   0.0000   0.0000  105.950   7.0095  ?   ?  0.000000 7.009510 
1 1 1    0   15    9 o   25.504   11.455 -402.6732  986.201 -402.6732  986.201   0.0000   0.0000   25.504   11.455  ?   ?  0.000000 11.45486 
1 1 1    0   15   10 o  129.209   6.1188 13682.01  1281.19 26482.57  2109.18  6197.12  1612.84  179.351   7.2570   84.858   12.069 94.49250 14.08239 
1 1 1    0   15   11 o  124.520   5.5755 12718.20  1125.07 12753.74  1582.38 12681.87  1599.93  123.689   7.9364  123.288   8.0522 0.4009399 11.30594 
1 1 1    0   15   12 o   43.127   8.1455  1600.11  548.406  1745.72  851.366  1496.84  716.965   44.232   11.698   41.146   10.665 3.085300 15.82969 
1 1 1    0   15   13 o   64.398   7.8910  3511.01  806.271  3156.29  1398.61  3687.57  986.733   58.240   14.791   65.378   9.5993 -7.138588 17.63301 
1 1 1    0   15   14 o   46.233   8.9752  1877.98  648.192  2559.50  1385.68  1687.08  733.377   51.462   15.409   43.250   10.556 8.212170 18.67833 
1 1 1    0   15   15 o   26.940   11.796 -62.9490  982.031   28.579  1135.33 -334.8957  1956.98   29.383   12.778   35.559   16.038 -6.176140 20.50620 
1 1 1    0   15   16 o   82.966   6.1270  5733.13  817.937  5376.84  1243.70  6004.69  1085.79   78.603   9.9894   84.101   8.0658 -5.497589 12.83924 
1 1 1    0   16    0 o  127.716   8.2370 13497.51  1695.70 13538.33  2117.21 13424.47  2831.92  127.146   10.366  124.847   14.253 2.299126 17.62367 
1 1 1    0   16    1 o   27.803   8.1740  648.783  392.752  679.863  528.554  610.464  586.884   29.196   9.6276   28.740   10.131 0.4558105 13.97598 
1 1 1    0   16    2 o   76.232   5.0276  4763.27  617.596  4799.94  820.130  4715.24  938.641   76.188   6.7111   75.240   7.8122 0.9482269 10.29900 
1 1 1    0   16    3 o   63.295   5.3243  3297.39  541.054  3042.68  738.966  3591.72  794.366   60.251   7.7479   65.571   7.6176 -5.320496 10.86548 
1 1 1    0   16    4 o  100.442   5.8500  8293.80  948.079  8621.78  1600.43  8116.46  1176.79  101.098   9.8956   98.936   7.3933 2.162041 12.35245 
1 1 1    0   16    5 o  112.009   6.8886 10359.72  1244.32  9242.15  1833.42 11314.10  1694.28  104.248   11.020  116.298   9.0615 -12.05009 14.26692 
1 1 1    0   16    6 o   25.343   9.6125  390.442  543.472  376.604  582.137  484.351  1516.52   25.704   9.9001   37.232   15.407 -11.52822 18.31323 
1 1 1    0   16    7 o   79.227   20.514  5887.13  2654.62   0.0000   0.0000  5887.13  2654.62  ?   ?    79.227   20.514 0.000000 20.51448 
1 1 1    0   16    8 o  275.880   19.291 68859.85  8570.38   0.0000   0.0000 68859.85  8570.38  ?   ?   275.880   19.291 0.000000 19.29149 
1 1 1    0   16    9 o  134.972   6.8082 15059.95  1484.33 14663.80  2471.95 15283.33  1856.24  130.626   11.805  135.222   8.5144 -4.596725 14.55534 
1 1 1    0   16   10 o   82.820   8.3303  5786.58  1102.87  5786.58  1102.87   0.0000   0.0000   82.820   8.3303  ?   ?  0.000000 8.330327 
1 1 1    0   16   11 o   85.835   12.662  6521.51  1708.40  6521.51  1708.40   0.0000   0.0000   85.835   12.662  ?   ?  0.000000 12.66218 
1 1 1    0   16   12 o   60.589   8.3138  3147.08  794.772  3362.99  1460.28  3056.21  947.379   59.397   15.129   58.865   10.307 0.5314941 18.30652 
1 1 1    0   16   13 o   91.625   5.7563  6981.28  850.351  7068.59  1219.12  6898.56  1186.69   90.927   8.3675   89.890   8.2381 1.036606 11.74232 
1 1 1    0   17    0 o   48.409   6.9168  1963.60  527.184  1868.19  737.907  2063.06  753.436   46.455   10.091   48.926   9.8437 -2.471119 14.09686 
1 1 1    0   17    1 o   91.172   7.2577  6884.51  1063.42  6884.51  1063.42   0.0000   0.0000   91.172   7.2577  ?   ?  0.000000 7.257696 
1 1 1    0   17    2 o   86.214   11.047  6327.07  1507.87  6327.07  1507.87   0.0000   0.0000   86.214   11.047  ?   ?  0.000000 11.04668 
1 1 1    0   17    3 o   36.161   9.7455  1124.12  584.006  1077.06  986.772  1149.49  724.520   37.431   13.141   36.850   11.167 0.5813103 17.24518 
1 1 1    0   17    4 o   19.990   9.6948 -1593.9210  978.057 -1593.9210  978.057   0.0000   0.0000   19.990   9.6948  ?   ?  0.000000 9.694823 
1 1 1    0   17    5 o  132.103   7.0761 14377.00  1509.31 13986.65  1628.85 16747.45  4013.95  130.073   7.7628  136.409   18.647 -6.335526 20.19792 
1 1 1    0   17    7 o   46.450   6.8585  1817.34  500.740  1572.55  697.830  2077.18  718.949   42.352   10.273   49.020   9.3924 -6.667934 13.91943 
1 1 1    0   17    8 o   91.010   5.9196  6844.97  868.307  6091.33  1197.11  7681.65  1261.35   84.810   8.8402   95.597   8.2221 -10.78725 12.07281 
1 1 1    0   17    9 o   29.974   11.092  633.011  714.385   0.0000   0.0000  633.011  714.385  ?   ?    29.974   11.092 0.000000 11.09244 
1 1 1    0   17   10 o   76.104   9.8762  5021.17  1189.29   0.0000   0.0000  5021.17  1189.29  ?   ?    76.104   9.8762 0.000000 9.876189 
1 1 1    0   17   11 o  119.208   12.269 12785.63  2336.31 12785.63  2336.31   0.0000   0.0000  119.208   12.269  ?   ?  0.000000 12.26923 
1 1 1    0   17   12 o   26.174   12.145 -820.3613  1232.46 -820.3613  1232.46   0.0000   0.0000   26.174   12.145  ?   ?  0.000000 12.14463 
1 1 1    0   18    0 o  100.303   10.076  8435.75  1615.68   0.0000   0.0000  8435.75  1615.68  ?   ?   100.303   10.076 0.000000 10.07620 
1 1 1    0   18    1 f  154.045   8.0362 19601.93  1999.16 20571.17  2942.37 18770.84  2724.64  156.173   11.711  149.329   11.344 6.843521 16.30474 
1 1 1    0   18    2 o   50.634   10.102  2208.29  799.866  2960.51  1233.27  1662.14  1050.86   57.894   13.409   43.957   13.475 13.93677 19.00977 
1 1 1    0   18    3 o  105.805   6.6075  9235.51  1127.26  8674.75  1590.79  9801.07  1597.59  101.449   9.7982  108.122   9.2055 -6.673012 13.44422 
1 1 1    0   18    4 o   32.225   13.795  116.104  1283.46  253.103  1374.63 -815.1010  3583.85   34.038   14.414   46.940   21.382 -12.90197 25.78648 
1 1 1    0   18    5 o   77.310   24.245  6303.94  3380.18   0.0000   0.0000  6303.94  3380.18  ?   ?    77.310   24.245 0.000000 24.24512 
1 1 1    0   18    6 f   98.232   5.7416  7956.34  910.011  6919.09  1172.08  9530.58  1443.94   90.815   8.0475  106.521   8.4338 -15.70544 11.65727 
1 1 1    0   18    7 o   39.132   8.5527  1330.74  527.220  1126.31  717.009  1571.36  777.913   36.082   11.142   42.035   11.213 -5.953503 15.80759 
1 1 1    0   18    8 o   60.335   8.9343  3146.23  847.131  3091.91  1458.63  3173.88  1040.62   56.805   15.441   59.614   11.183 -2.808849 19.06468 
1 1 1    0   18    9 o   26.450   10.477  388.700  667.254  455.303  1292.86  364.518  779.024   33.549   14.080   27.564   11.182 5.985479 17.97993 
1 1 1    0   18   10 o   66.776   8.3562  3811.48  884.452  4276.33  1635.31  3619.28  1051.52   67.068   15.375   64.124   10.481 2.943993 18.60744 
1 1 1    0   18   11 f  207.863   19.704 43248.97  6558.13   0.0000   0.0000 43248.97  6558.13  ?   ?   207.863   19.704 0.000000 19.70448 
1 1 1    0   19    0 o   56.280   8.7203  2696.97  769.597  2074.90  1245.40  3081.27  978.861   48.245   14.645   59.647   10.511 -11.40190 18.02670 
1 1 1    0   19    1 o   41.061   12.746  1464.76  936.937  1506.06  977.112  993.260  3301.40   41.633   13.032   51.109   22.007 -9.476330 25.57656 
1 1 1    0   19    2 o   70.272   15.765  4544.54  1751.09  5212.16  2035.24  2641.81  3435.89   74.623   17.185   58.378   23.553 16.24487 29.15567 
1 1 1    0   19    3 o  145.768   11.133 18194.28  2609.91 17552.07  3089.54 19794.51  4876.94  141.276   13.666  142.049   21.889 -0.7732391 25.80485 
1 1 1    0   19    4 o   83.892   6.9380  5866.97  934.750  5900.40  1321.88  5833.54  1321.99   82.895   10.045   82.387   10.114 0.5077057 14.25504 
1 1 1    0   19    5 o   70.762   8.0709  4250.29  908.949  4156.53  1374.54  4323.15  1211.70   67.666   13.008   70.057   11.038 -2.391235 17.06010 
1 1 1    0   19    6 o   24.716   10.415  139.250  712.143  150.200  1335.25  134.897  841.876   32.171   13.924   26.466   11.247 5.705935 17.89892 
1 1 1    0   19    7 o   82.336   13.689  6234.50  1762.36  6234.50  1762.36   0.0000   0.0000   82.336   13.689  ?   ?  0.000000 13.68900 
1 1 1    0   19    8 o   23.641   10.568 -251.7630  828.949 -1310.5360  1533.28  185.520  985.372   27.880   13.132   28.796   12.199 -0.9151211 17.92401 
1 1 1    0   19    9 o   35.209   16.194 -817.8750  2122.79   0.0000   0.0000 -817.8750  2122.79  ?   ?    35.209   16.194 0.000000 16.19424 
1 1 1    0   20    0 o  122.716   11.152 12995.07  2193.49 15268.58  2691.45  8498.17  3785.25  131.890   12.752   88.133   25.224 43.75729 28.26395 
1 1 1    0   20    1 o   41.982   16.536  1229.86  1653.72  1311.34  1877.72  948.181  3491.35   43.779   17.500   50.265   22.119 -6.486599 28.20471 
1 1 1    0   20    2 o   63.490   8.3169  3447.49  835.125  3361.51  1206.78  3526.51  1156.89   60.721   12.674   62.654   11.828 -1.933250 17.33545 
1 1 1    0   20    3 o   71.131   8.1819  4314.38  925.944  4139.67  1361.48  4464.74  1263.02   67.281   12.957   70.814   11.392 -3.533386 17.25327 
1 1 1    0   20    4 o   60.936   9.3739  3220.87  896.004  2281.83  1326.82  4008.11  1214.85   49.355   15.143   67.048   11.601 -17.69265 19.07614 
1 1 1    0   20    5 o   17.242   8.5622 -2124.0630  920.237 -3055.0530  1909.32 -1842.3600  1050.27   26.991   13.191   19.981   9.7687 7.010298 16.41414 
1 1 1    0   20    6 o  151.076   7.2332 19030.02  1770.85 22743.81  2381.77 14439.32  2648.07  163.676   9.0144  127.159   13.035 36.51726 15.84826 
1 1 1    0   21    0 o   18.421   8.8819 -1151.1140  791.717 -1029.4850  1222.19 -1239.0551  1039.24   25.364   11.876   21.979   10.485 3.384586 15.84196 
1 1 1    0   21    1 o   70.311   13.906  4501.27  1528.29  5073.68  1599.18 -1529.6600  5190.80   74.875   13.684   51.695   24.291 23.18012 27.87976 
1 1 1    0   21    2 o  115.343   8.0070 11178.27  1487.37 13388.20  2598.25 10101.09  1814.00  122.642   13.286  108.261   10.471 14.38081 16.91579 
1 1 1    1  -21    0 f   76.271   16.892  5531.91  2032.75  3406.27  4360.37  6122.16  2297.71   62.073   25.941   79.407   18.240 -17.33435 31.71127 
1 1 1    1  -21    1 o   97.211   12.096  8318.38  1864.24  6034.25  3308.09  9381.33  2256.70   74.330   24.063  101.983   14.026 -27.65233 27.85236 
1 1 1    1  -21    2 o   88.226   8.6605  6605.04  1222.25  5227.27  3134.00  6852.19  1327.36   69.723   23.456   89.583   9.2779 -19.85931 25.22381 
1 1 1    1  -21    3 o   94.046   7.8839  7441.41  1190.46  7578.72  1431.68  7133.75  2143.03   94.139   9.5153   87.596   15.672 6.542534 18.33463 
1 1 1    1  -21    4 o   68.358   15.433  4372.72  1669.12   0.0000   0.0000  4372.72  1669.12  ?   ?    68.358   15.433 0.000000 15.43305 
1 1 1    1  -21    5 o   51.497   16.658  2458.55  1585.65   0.0000   0.0000  2458.55  1585.65  ?   ?    51.497   16.658 0.000000 16.65826 
1 1 1    1  -21    6 o   30.241   12.127  458.090  904.846  458.090  904.846   0.0000   0.0000   30.241   12.127  ?   ?  0.000000 12.12686 
1 1 1    1  -21    7 o   71.797   11.076  4487.70  1247.20  4487.70  1247.20   0.0000   0.0000   71.797   11.076  ?   ?  0.000000 11.07580 
1 1 1    1  -21    8 o   21.686   10.034 -622.9871  832.539 -622.9871  832.539   0.0000   0.0000   21.686   10.034  ?   ?  0.000000 10.03374 
1 1 1    1  -21    9 o   28.618   11.013  491.981  719.955  287.610  1000.39  711.556  1036.93   30.149   12.497   34.031   13.183 -3.882408 18.16541 
1 1 1    1  -21   10 o   83.491   8.1553  5836.02  1089.33  6023.89  1558.17  5656.43  1523.50   83.406   11.863   80.713   12.014 2.692314 16.88354 
1 1 1    1  -21   11 f  168.833   9.0291 23831.13  2461.38 49893.36  7742.21 20900.82  2596.06  230.147   20.990  157.391   10.234 72.75664 23.35174 
1 1 1    1  -20    0 o   32.887   10.514  911.548  633.019  848.034  782.826  1031.54  1075.99   33.019   11.694   36.997   13.628 -3.978054 17.95745 
1 1 1    1  -20    1 o  106.529   6.1485  9372.68  1056.92 11191.06  1701.17  8229.54  1348.83  115.141   9.1938   98.941   8.4949 16.20073 12.51759 
1 1 1    1  -20    2 o   51.070   11.561  2305.69  934.526  2305.69  934.526   0.0000   0.0000   51.070   11.561  ?   ?  0.000000 11.56119 
1 1 1    1  -20    3 o   81.169   7.8595  5511.03  1020.87  5648.39  1299.66  5289.75  1649.56   81.392   10.068   77.167   13.693 4.225250 16.99579 
1 1 1    1  -20    5 o  134.476   6.3201 14863.43  1377.30 16086.47  2054.89 13865.84  1855.86  138.527   9.2062  128.687   8.9551 9.840317 12.84316 
1 1 1    1  -20    6 o   97.278   8.4926  7919.15  1325.35   0.0000   0.0000  7919.15  1325.35  ?   ?    97.278   8.4926 0.000000 8.492566 
1 1 1    1  -20    7 o  173.707   9.0405 25226.97  2536.08   0.0000   0.0000 25226.97  2536.08  ?   ?   173.707   9.0405 0.000000 9.040481 
1 1 1    1  -20    8 o   25.436   10.828   54.074  782.834   54.074  782.834   0.0000   0.0000   25.436   10.828  ?   ?  0.000000 10.82824 
1 1 1    1  -20    9 o   49.438   21.001  1013.16  2933.10  1013.16  2933.10   0.0000   0.0000   49.438   21.001  ?   ?  0.000000 21.00102 
1 1 1    1  -20   10 o   47.302   13.904  2005.36  1136.45   0.0000   0.0000  2005.36  1136.45  ?   ?    47.302   13.904 0.000000 13.90378 
1 1 1    1  -20   11 o   45.602   14.426  1841.18  1194.25   0.0000   0.0000  1841.18  1194.25  ?   ?    45.602   14.426 0.000000 14.42612 
1 1 1    1  -20   12 o   38.447   13.476  1184.88  1037.42  988.515  2973.31  1212.10  1106.99   49.374   21.063   39.119   13.900 10.25525 25.23634 
1 1 1    1  -20   13 o   79.254   11.775  5430.41  1466.29  7365.66  4187.44  5159.96  1565.40   83.734   27.069   76.683   13.065 7.051247 30.05735 
1 1 1    1  -20   14 o   86.358   11.330  6388.30  1547.28  5948.49  4744.75  6440.63  1636.76   77.061   28.573   86.437   12.009 -9.376556 30.99445 
1 1 1    1  -19    0 o   72.263   7.9837  4382.21  919.313  5018.04  1158.32  3300.03  1511.14   76.866   9.5013   60.041   15.443 16.82526 18.13206 
1 1 1    1  -19    1 o  114.886   6.9403 10914.42  1286.05 11236.20  1655.32 10424.47  2042.62  115.839   8.8858  110.309   11.601 5.530525 14.61269 
1 1 1    1  -19    2 o  135.277   7.7843 15172.68  1699.28 16956.44  2318.99 13104.29  2497.17  141.930   10.149  123.386   12.669 18.54465 16.23298 
1 1 1    1  -19    3 o   24.517   9.6981  289.876  571.037  598.811  833.813   16.990  783.656   31.124   11.882   25.231   10.790 5.893888 16.05002 
1 1 1    1  -19    4 o   89.246   7.4667  6606.49  1069.95  7028.09  1332.75  5842.13  1794.51   91.568   9.1022   81.518   14.094 10.04980 16.77784 
1 1 1    1  -19    5 o   84.218   6.4603  5851.71  874.968  5830.88  1271.49  5870.44  1205.89   83.181   9.6095   83.648   9.0398 -0.4674606 13.19321 
1 1 1    1  -19    6 o   26.490   11.801 -324.6701  1024.13 -1216.5341  2839.83 -191.3378  1098.02   41.445   18.939   28.311   12.433 13.13385 22.65506 
1 1 1    1  -19    7 o  113.176   9.6221 10742.08  1747.99  7452.47  3181.76 12164.14  2091.97   87.861   22.307  119.935   10.882 -32.07384 24.81955 
1 1 1    1  -19    8 o  113.335   11.324 10918.11  2051.95   0.0000   0.0000 10918.11  2051.95  ?   ?   113.335   11.324 0.000000 11.32397 
1 1 1    1  -19    9 o  118.470   11.325 11923.85  2147.71   0.0000   0.0000 11923.85  2147.71  ?   ?   118.470   11.325 0.000000 11.32494 
1 1 1    1  -19   11 o   39.212   14.262  1134.36  1173.08  1134.36  1173.08   0.0000   0.0000   39.212   14.262  ?   ?  0.000000 14.26181 
1 1 1    1  -19   12 o   95.560   7.0919  7554.32  1090.39  7100.45  1545.18  8004.52  1538.93   91.468   10.622   97.466   9.8798 -5.998276 14.50666 
1 1 1    1  -19   13 o   26.930   10.603  374.705  679.597  425.066  996.105  330.849  929.536   31.271   12.659   29.715   12.153 1.555843 17.54824 
1 1 1    1  -19   14 o  141.575   6.5748 16513.91  1508.43 17515.04  2227.99 15666.66  2049.63  144.182   9.5903  136.475   9.3234 7.706985 13.37532 
1 1 1    1  -19   15 f   63.032   8.9957  3373.65  892.809  3472.89  1485.02  3317.48  1117.28   61.867   14.973   61.616   11.616 0.2511749 18.95051 
1 1 1    1  -19   17 o   21.450   8.4707  218.829  434.978  218.829  434.978   0.0000   0.0000   21.450   8.4707  ?   ?  0.000000 8.470713 
1 1 1    1  -18    1 o   90.321   5.8799  6693.88  855.942  7301.91  1294.37  6221.37  1141.04   93.701   8.6210   86.533   8.2364 7.168594 11.92304 
1 1 1    1  -18    2 o  108.818   5.5476  9690.87  975.024  9720.70  1463.68  9667.08  1307.32  108.296   8.4061  108.243   7.4991 0.5322266E-01 11.26492 
1 1 1    1  -18    3 o   66.988   10.894  3826.22  1141.94  2641.60  2619.68  4104.12  1268.83   57.889   21.273   69.175   11.738 -11.28632 24.29683 
1 1 1    1  -18    5 o  200.597   10.161 33446.91  3292.20 32789.64  5004.64 33948.31  4371.14  195.061   15.972  200.157   13.556 -5.096069 20.94964 
1 1 1    1  -18    6 o   78.557   6.3755  5077.23  804.623  5884.79  1241.42  4492.21  1056.61   83.950   9.2803   73.267   9.0948 10.68325 12.99381 
1 1 1    1  -18    7 o   62.704   9.0094  3303.30  889.188  3211.23  1161.46  3433.70  1382.14   60.998   12.176   62.663   13.967 -1.664974 18.52974 
1 1 1    1  -18    8 o   33.728   12.398  775.630  889.857  759.104  1269.31  791.601  1247.86   37.177   14.534   37.236   14.452 -0.5890274E-01 20.49641 
1 1 1    1  -18    9 o  234.334   9.3002 45308.36  3531.69   0.0000   0.0000 45308.36  3531.69  ?   ?   234.334   9.3002 0.000000 9.300176 
1 1 1    1  -18   12 f  114.475   10.794 11048.51  1978.68 11048.51  1978.68   0.0000   0.0000  114.475   10.794  ?   ?  0.000000 10.79364 
1 1 1    1  -18   13 o  141.036   9.0423 16553.63  2055.76 17932.99  2600.03 14253.19  3357.72  145.871   11.082  126.853   16.743 19.01849 20.07820 
1 1 1    1  -18   14 o  102.660   7.0957  8697.13  1173.22  8562.17  1796.76  8797.45  1549.05  100.513   11.222  102.553   9.4265 -2.039719 14.65611 
1 1 1    1  -18   15 o  203.633   8.1588 34283.79  2692.34 32588.13  4336.87 35347.08  3434.26  194.510   13.849  205.284   10.357 -10.77370 17.29344 
1 1 1    1  -18   16 o   99.945   20.468  9545.78  3203.58   0.0000   0.0000  9545.78  3203.58  ?   ?    99.945   20.468 0.000000 20.46821 
1 1 1    1  -18   17 o  192.656   8.7998 30883.53  2747.34 29087.52  3757.88 32945.67  4026.69  184.035   12.678  195.835   12.758 -11.80025 17.98586 
1 1 1    1  -18   18 o   74.047   6.7467  4538.50  800.693  5051.60  937.630  3156.59  1538.76   77.964   7.5144   59.200   15.760 18.76390 17.46001 
1 1 1    1  -17    0 o   76.008   5.3520  4745.13  655.011  4911.29  987.211  4614.45  875.472   76.692   8.0641   74.505   7.3467 2.187874 10.90890 
1 1 1    1  -17    1 o   42.780   12.040  1592.95  869.928  947.734  2244.73  1706.98  943.675   45.656   18.804   44.229   12.572 1.426884 22.61955 
1 1 1    1  -17    2 o  156.614   8.8196 20391.93  2229.27 20012.95  3508.33 20648.57  2887.05  151.991   14.416  156.239   11.483 -4.247543 18.43076 
1 1 1    1  -17    3 o  149.146   5.6511 18190.01  1365.84 18652.84  2003.92 17788.45  1866.57  150.037   8.2739  146.659   7.8827 3.377365 11.42775 
1 1 1    1  -17    4 o   25.982   9.2701  484.908  492.807  513.823  674.574  451.814  721.678   28.494   10.732   28.389   10.998 0.1054916 15.36686 
1 1 1    1  -17    5 o   58.324   6.4484  2820.75  599.277  3180.16  931.555  2566.99  782.748   61.158   9.7250   54.979   9.1041 6.178955 13.32140 
1 1 1    1  -17    6 o   75.911   7.2517  4776.81  881.219  5588.19  1143.47  3590.15  1382.84   81.761   8.7670   63.837   13.772 17.92351 16.32541 
1 1 1    1  -17    7 o  177.015   8.8269 25910.20  2532.07 27305.93  3473.82 24328.08  3698.50  179.848   11.988  168.719   13.644 11.12956 18.16219 
1 1 1    1  -17    8 o   28.668   11.436  374.658  800.201  341.580  909.134  488.407  1685.91   29.760   12.077   39.030   16.205 -9.269922 20.21041 
1 1 1    1  -17    9 o  112.743   10.587 10654.37  1911.67 10654.37  1911.67   0.0000   0.0000  112.743   10.587  ?   ?  0.000000 10.58723 
1 1 1    1  -17   10 o  108.392   8.5187  9721.69  1484.27  9721.69  1484.27   0.0000   0.0000  108.392   8.5187  ?   ?  0.000000 8.518748 
1 1 1    1  -17   11 o   68.744   17.433  4204.90  1944.89   0.0000   0.0000  4204.90  1944.89  ?   ?    68.744   17.433 0.000000 17.43307 
1 1 1    1  -17   13 o  153.344   9.5299 19483.94  2356.46 19483.94  2356.46   0.0000   0.0000  153.344   9.5299  ?   ?  0.000000 9.529930 
1 1 1    1  -17   14 o  204.544   13.849 35637.51  4563.54 35637.51  4563.54   0.0000   0.0000  204.544   13.849  ?   ?  0.000000 13.84924 
1 1 1    1  -17   15 o  107.747   17.729 10404.76  2987.97   0.0000   0.0000 10404.76  2987.97  ?   ?   107.747   17.729 0.000000 17.72941 
1 1 1    1  -17   16 o  194.451   13.285 32184.28  4161.28 32184.28  4161.28   0.0000   0.0000  194.451   13.285  ?   ?  0.000000 13.28519 
1 1 1    1  -17   17 o   35.071   12.960  859.025  974.425  888.864  1030.60  607.487  2992.28   35.832   13.311   49.045   21.032 -13.21257 24.88978 
1 1 1    1  -17   18 o  116.080   6.9218 11142.95  1296.15 11180.04  1993.62 11115.79  1705.88  114.615   10.863  115.046   9.2277 -0.4312820 14.25349 
1 1 1    1  -17   19 f   90.217   5.9888  6695.26  870.579  7299.69  1055.96  5412.58  1538.28   93.972   6.9841   79.079   12.412 14.89274 14.24240 
1 1 1    1  -17   20 o  105.151   5.7967  9073.01  983.932  7714.20  1111.58 13990.88  2114.71   96.605   7.1513  129.103   10.191 -32.49846 12.44953 
1 1 1    1  -16    0 o   68.754   11.208  4044.24  1205.78   0.0000   0.0000  4044.24  1205.78  ?   ?    68.754   11.208 0.000000 11.20831 
1 1 1    1  -16    1 f   44.264   6.3668  1634.98  443.549  1810.75  656.967  1487.75  601.273   46.041   9.1277   41.645   9.1586 4.396179 12.93038 
1 1 1    1  -16    2 f  123.866   7.0921 12617.65  1417.67   0.0000   0.0000 12617.65  1417.67  ?   ?   123.866   7.0921 0.000000 7.092102 
1 1 1    1  -16    3 o   80.866   10.370  5509.41  1327.65   0.0000   0.0000  5509.41  1327.65  ?   ?    80.866   10.370 0.000000 10.37008 
1 1 1    1  -16    4 o  237.953   10.486 47003.09  4043.57 50537.37  5696.07 43412.68  5741.13  243.736   14.486  224.786   15.862 18.95004 21.48181 
1 1 1    1  -16    5 o  117.029   6.0659 11216.44  1146.45 11527.14  1433.79 10665.66  1909.02  118.310   7.5174  112.896   10.557 5.414001 12.96020 
1 1 1    1  -16    6 o  107.076   6.3271  9403.59  1093.00  8558.42  2220.90  9673.72  1255.57   99.748   14.135  108.420   7.1870 -8.671806 15.85716 
1 1 1    1  -16    7 o  112.358   6.4908 10358.32  1176.80  8795.72  2229.72 10961.63  1385.47  101.190   13.970  115.370   7.4504 -14.17998 15.83257 
1 1 1    1  -16    8 f   48.699   9.6364  2027.26  733.552  2255.24  1624.18  1968.84  822.186   51.626   16.870   47.746   10.870 3.879845 20.06854 
1 1 1    1  -16    9 o   69.851   6.6891  4030.05  747.912  3996.05  1168.30  4053.65  973.550   68.511   10.887   69.574   8.8339 -1.063255 14.02033 
1 1 1    1  -16   10 o  125.846   6.2567 12953.98  1275.97 13088.93  1528.99 12644.40  2315.83  126.022   7.5212  122.354   11.827 3.667793 14.01609 
1 1 1    1  -16   11 o  149.253   6.2704 18220.96  1516.62 18680.06  1912.48 17443.05  2489.48  150.521   7.8678  144.373   10.717 6.147461 13.29506 
1 1 1    1  -16   12 o  237.255   7.9640 46255.49  3061.99 47047.93  4301.30 45441.31  4359.90  237.681   11.167  233.380   11.528 4.300903 16.05008 
1 1 1    1  -16   13 o  181.284   9.5822 27172.95  2805.03   0.0000   0.0000 27172.95  2805.03  ?   ?   181.284   9.5822 0.000000 9.582236 
1 1 1    1  -16   14 o   19.907   9.2728 -662.2866  729.562 -3045.4460  2433.01 -426.8319  764.753   33.386   15.958   21.938   9.9484 11.44743 18.80534 
1 1 1    1  -16   16 o   93.200   10.756  7322.17  1594.68  7322.17  1594.68   0.0000   0.0000   93.200   10.756  ?   ?  0.000000 10.75597 
1 1 1    1  -16   17 o   68.434   12.165  4045.01  1299.62  4045.01  1299.62   0.0000   0.0000   68.434   12.165  ?   ?  0.000000 12.16466 
1 1 1    1  -16   18 o   75.048   10.792  4791.61  1274.75  4791.61  1274.75   0.0000   0.0000   75.048   10.792  ?   ?  0.000000 10.79216 
1 1 1    1  -16   19 o   49.183   10.328  2100.33  796.987  1798.78  1381.79  2250.65  975.624   46.147   15.574   50.521   12.080 -4.374023 19.71008 
1 1 1    1  -16   20 o   57.337   9.7880  2815.94  876.823  4304.46  1649.82  2229.99  1035.11   69.193   15.135   50.215   12.709 18.97784 19.76319 
1 1 1    1  -16   21 o  115.582   12.456 11413.20  2296.25 10039.01  2458.75 20790.88  6423.01  107.354   14.504  143.023   28.710 -35.66867 32.16613 
1 1 1    1  -15    0 o  128.241   5.6679 13419.42  1177.89 13656.23  1976.82 13289.06  1466.69  128.199   9.5848  127.160   7.1465 1.038826 11.95580 
1 1 1    1  -15    1 o   80.046   6.2647  5266.02  806.152  5320.93  1090.92  5199.98  1196.53   79.986   8.5487   78.807   9.5653 1.179253 12.82862 
1 1 1    1  -15    2 o   24.165   8.8687  386.736  455.092  350.696  561.959  455.410  775.728   25.219   9.7232   29.235   11.381 -4.015566 14.96883 
1 1 1    1  -15    3 o  142.674   5.4741 16592.29  1265.66 17588.19  1838.50 15695.14  1744.98  146.249   7.7854  138.121   7.8282 8.128311 11.04054 
1 1 1    1  -15    4 o   56.886   5.8516  2667.01  531.747  3049.38  821.155  2390.88  697.817   60.320   8.6480   53.345   8.3457 6.974949 12.01828 
1 1 1    1  -15    5 o   66.816   6.1066  3673.25  653.892  3706.97  828.856  3617.68  1064.09   66.806   7.8031   65.380   10.391 1.425850 12.99461 
1 1 1    1  -15    6 o   91.165   6.1843  6814.70  908.239  6836.73  1842.46  6807.63  1043.88   89.537   13.084   90.940   7.1408 -1.403183 14.90604 
1 1 1    1  -15    7 o  105.423   4.9570  9048.19  846.859  8990.64  1199.24  9105.44  1196.05  104.590   7.1179  105.272   7.0518 -0.6821518 10.01958 
1 1 1    1  -15    8 o   83.251   5.4970  5672.55  737.427  5773.60  1034.04  5567.97  1051.95   83.591   7.7207   82.013   8.0176 1.577599 11.13067 
1 1 1    1  -15    9 o   92.183   7.4338  7002.64  1101.06  7002.64  1101.06   0.0000   0.0000   92.183   7.4338  ?   ?  0.000000 7.433827 
1 1 1    1  -15   10 o   63.464   6.2365  3319.40  633.107  3226.28  833.909  3446.09  972.735   62.107   8.5093   63.946   9.6907 -1.838535 12.89640 
1 1 1    1  -15   11 o  104.645   5.8573  8963.41  989.281  8991.82  1274.43  8920.34  1569.23  104.457   7.5804  103.560   9.4549 0.8968735 12.11847 
1 1 1    1  -15   12 o   73.872   7.0531  4509.62  834.079  3394.49  1735.65  4844.47  951.099   61.762   16.866   76.432   7.7876 -14.67032 18.57719 
1 1 1    1  -15   13 o   95.219   7.2337  7476.92  1107.85 10208.17  2002.34  6271.99  1329.96  110.062   11.391   86.550   9.6464 23.51167 14.92710 
1 1 1    1  -15   14 o  100.318   8.4940  8338.64  1367.88   0.0000   0.0000  8338.64  1367.88  ?   ?   100.318   8.4940 0.000000 8.493957 
1 1 1    1  -15   15 o   75.810   9.3491  4799.48  1124.23   0.0000   0.0000  4799.48  1124.23  ?   ?    75.810   9.3491 0.000000 9.349137 
1 1 1    1  -15   16 o  216.865   9.3099 38689.80  3271.81 38689.80  3271.81   0.0000   0.0000  216.865   9.3099  ?   ?  0.000000 9.309874 
1 1 1    1  -15   18 o   38.822   12.467  1249.60  889.402  1249.60  889.402   0.0000   0.0000   38.822   12.467  ?   ?  0.000000 12.46743 
1 1 1    1  -15   19 f   51.252   11.850  2286.80  964.566  2286.80  964.566   0.0000   0.0000   51.252   11.850  ?   ?  0.000000 11.85021 
1 1 1    1  -15   20 o   97.730   10.310  8078.84  1608.26   0.0000   0.0000  8078.84  1608.26  ?   ?    97.730   10.310 0.000000 10.31041 
1 1 1    1  -15   21 o   24.803   8.7326  453.648  435.919  567.861  467.876 -297.7803  1200.10   26.910   9.0627   28.954   12.843 -2.043755 15.71894 
1 1 1    1  -15   22 o   81.032   7.3199  5442.52  950.820  4787.31  1068.80  7928.54  2081.90   75.540   8.9019   95.544   13.850 -20.00349 16.46416 
1 1 1    1  -14    0 f   86.579   5.6643  6132.43  790.342  6533.47  1001.71  5471.10  1286.36   89.161   6.9888   80.900   10.027 8.260658 12.22218 
1 1 1    1  -14    1 o   87.691   5.5883  6286.85  789.992  6229.73  1004.10  6379.66  1279.85   87.035   7.1833   87.691   9.1406 -0.6559601 11.62545 
1 1 1    1  -14    2 o  120.120   4.8852 11734.10  950.945 12983.27  1411.62 10696.20  1286.72  125.930   6.9441  114.258   6.9828 11.67170 9.847854 
1 1 1    1  -14    3 o  131.310   5.1383 14026.15  1093.37 14361.06  1586.17 13722.96  1509.22  132.381   7.4238  129.436   7.2240 2.944702 10.35849 
1 1 1    1  -14    4 o  259.034   10.817 55314.73  4540.50 52197.92  6389.20 58494.84  6453.77  248.701   15.937  263.819   15.159 -15.11813 21.99524 
1 1 1    1  -14    5 o  192.362   9.2492 30367.13  2883.23 27530.11  4180.66 32940.43  3981.62  181.029   14.369  198.983   12.410 -17.95380 18.98590 
1 1 1    1  -14    6 o  196.188   9.1734 31588.82  2916.48 30842.86  4233.17 32262.82  4023.83  191.916   13.701  196.753   12.688 -4.836884 18.67362 
1 1 1    1  -14    7 o  282.327   11.649 65974.62  5329.43 71113.01  7614.85 61041.24  7461.39  289.824   16.279  267.720   17.291 22.10394 23.74820 
1 1 1    1  -14    8 o   91.763   7.1896  6922.00  1060.58  6112.74  1678.87  7459.44  1368.15   84.911   12.582   94.907   9.0034 -9.996262 15.47129 
1 1 1    1  -14   10 o   73.769   7.5617  4499.54  891.188  4882.30  1570.03  4317.60  1082.48   75.416   13.334   71.818   9.5368 3.597916 16.39369 
1 1 1    1  -14   11 o  130.457   7.4397 13972.13  1566.29 14072.89  2395.30 13896.86  2070.22  129.766   11.510  129.445   9.9451 0.3208466 15.21136 
1 1 1    1  -14   12 o   79.460   6.9317  5199.49  883.631  6704.90  1516.32  4425.37  1087.34   89.436   10.673   72.726   9.4494 16.70967 14.25498 
1 1 1    1  -14   14 o  143.475   7.1416 16862.51  1660.45 16377.39  2275.95 17414.55  2427.86  140.307   10.077  144.569   10.433 -4.262421 14.50512 
1 1 1    1  -14   15 o  201.016   9.5749 33413.36  3119.04   0.0000   0.0000 33413.36  3119.04  ?   ?   201.016   9.5749 0.000000 9.574888 
1 1 1    1  -14   16 o   86.140   7.7272  6129.58  1067.19   0.0000   0.0000  6129.58  1067.19  ?   ?    86.140   7.7272 0.000000 7.727218 
1 1 1    1  -14   17 o   24.027   7.9230  451.495  357.957  451.495  357.957   0.0000   0.0000   24.027   7.9230  ?   ?  0.000000 7.922997 
1 1 1    1  -14   19 o   88.722   10.400  6631.44  1466.94  6631.44  1466.94   0.0000   0.0000   88.722   10.400  ?   ?  0.000000 10.40021 
1 1 1    1  -14   20 o   41.266   12.091  1459.10  860.653  1515.59  930.008  1122.13  2271.28   42.116   12.627   47.222   19.115 -5.106556 22.90916 
1 1 1    1  -14   21 o  146.475   6.9071 17645.57  1639.51 17524.93  2594.13 17725.80  2115.59  143.857   11.216  145.801   8.9979 -1.944290 14.37943 
1 1 1    1  -14   22 o   27.303   8.4776  616.682  414.438  690.228  465.069  333.000  913.382   28.855   8.9840   29.589   12.068 -0.7340031 15.04501 
1 1 1    1  -14   23 o  146.359   7.5833 17683.63  1792.43 14974.86  2267.98 22190.70  2925.49  133.476   10.572  162.296   11.192 -28.82028 15.39535 
1 1 1    1  -13    0 o  240.070   8.4662 47099.99  3293.70 48670.72  4047.80 44022.09  5666.24  243.556   10.256  229.410   15.330 14.14635 18.44396 
1 1 1    1  -13    1 o  121.841   4.7639 12059.58  940.611 12935.38  1379.43 11298.47  1285.94  125.841   6.7894  117.587   6.7772 8.254189 9.593008 
1 1 1    1  -13    2 o  154.786   7.8509 19592.75  1962.82 20693.16  2935.53 18702.97  2639.68  158.262   11.525  150.579   10.891 7.683517 15.85701 
1 1 1    1  -13    3 o  159.501   8.0633 20809.00  2077.41 20165.40  3050.31 21365.76  2837.08  156.078   12.156  161.000   10.939 -4.921494 16.35310 
1 1 1    1  -13    4 o  128.222   7.3280 13440.83  1516.34 14932.79  2272.28 12243.04  2035.98  134.570   10.503  121.788   10.416 12.78159 14.79219 
1 1 1    1  -13    5 o  360.635   10.269 106584.00  6001.29 104948.80  8491.77 108215.50  8482.46  355.740   14.730  361.371   14.485 -5.631134 20.65886 
1 1 1    1  -13    6 o  121.707   4.8827 12034.01  963.000 12604.04  1386.95 11503.39  1338.13  124.200   6.9185  118.625   6.9919 5.575005 9.836245 
1 1 1    1  -13    7 o  206.722   6.7314 34809.61  2255.01 33981.48  3196.04 35630.55  3182.13  203.673   9.6833  208.619   9.4125 -4.945969 13.50413 
1 1 1    1  -13    8 o  340.152   9.6472 94837.09  5317.77 94599.70  7520.62 95074.48  7520.31  337.742   13.741  338.608   13.705 -0.8666992 19.40722 
1 1 1    1  -13    9 o  135.420   5.1026 14911.23  1119.78 14632.17  1585.07 15189.27  1582.15  133.700   7.3439  136.257   7.1907 -2.556870 10.27812 
1 1 1    1  -13   10 o  116.623   5.5836 11070.90  1055.24 10968.91  1316.70 11254.03  1764.36  115.718   7.0552  116.733   9.4067 -1.015587 11.75851 
1 1 1    1  -13   11 o  216.082   7.7008 38190.55  2696.56 37693.00  3318.59 39157.50  4626.29  214.126   9.5638  216.447   13.253 -2.321381 16.34364 
1 1 1    1  -13   12 o   95.519   4.9780  7444.01  767.886  8007.36  1099.94  6908.42  1072.49   98.771   6.9156   91.641   7.2818 7.129822 10.04245 
1 1 1    1  -13   13 o   80.167   12.497  5465.83  1570.55   0.0000   0.0000  5465.83  1570.55  ?   ?    80.167   12.497 0.000000 12.49669 
1 1 1    1  -13   14 f   80.225   5.8024  5273.87  749.271  5444.91  1002.80  5057.71  1127.36   81.181   7.7154   77.915   9.1001 3.265862 11.93060 
1 1 1    1  -13   15 o  101.224   6.1531  8395.76  1004.55  8430.42  1364.39  8354.72  1484.51  100.949   8.4170  100.281   9.2389 0.6673889 12.49812 
1 1 1    1  -13   16 o  100.319   6.2717  8256.70  1014.48  8567.99  1372.30  7881.57  1506.44  101.709   8.4012   97.167   9.6965 4.541222 12.82970 
1 1 1    1  -13   17 o  252.697   15.990 54615.34  6514.31   0.0000   0.0000 54615.34  6514.31  ?   ?   252.697   15.990 0.000000 15.99033 
1 1 1    1  -13   18 o   65.784   10.871  3666.23  1118.46   0.0000   0.0000  3666.23  1118.46  ?   ?    65.784   10.871 0.000000 10.87133 
1 1 1    1  -13   19 o   66.203   11.278  3731.15  1166.53  3731.15  1166.53   0.0000   0.0000   66.203   11.278  ?   ?  0.000000 11.27750 
1 1 1    1  -13   20 o  179.002   9.5926 26628.49  2772.46 29532.73  3698.17 22901.65  4189.29  187.078   12.266  162.283   16.144 24.79582 20.27560 
1 1 1    1  -13   21 o   84.394   6.6623  5870.12  903.741  6021.23  1334.75  5742.20  1228.07   84.633   9.9202   82.801   9.3140 1.831963 13.60741 
1 1 1    1  -13   22 o   95.207   5.3209  7435.53  817.655  7497.63  1001.82  7311.62  1415.09   95.313   6.5253   93.175   9.5050 2.137611 11.52928 
1 1 1    1  -13   23 o   66.251   7.0353  3648.38  743.767  3753.47  899.599  3421.36  1322.18   66.834   8.4982   62.207   13.503 4.627506 15.95486 
1 1 1    1  -12    0 o  127.096   9.8182 13268.93  2006.51   0.0000   0.0000 13268.93  2006.51  ?   ?   127.096   9.8182 0.000000 9.818211 
1 1 1    1  -12    1 o  271.456   11.626 60339.10  5114.45 57757.84  7300.46 62827.01  7167.23  263.434   17.195  275.221   16.141 -11.78690 23.58385 
1 1 1    1  -12    2 o  253.380   7.5604 52245.66  3104.35 53421.08  4416.20 51097.50  4364.70  255.669   10.659  250.024   10.772 5.644958 15.15452 
1 1 1    1  -12    3 o  141.472   5.0765 16248.15  1163.84 17870.07  1696.94 14807.60  1599.24  148.232   7.0643  134.715   7.3534 13.51704 10.19689 
1 1 1    1  -12    4 o  222.819   9.6379 40507.52  3480.10 40655.21  4903.76 40357.66  4939.65  222.043   13.695  221.182   13.851 0.8609009 19.47838 
1 1 1    1  -12    5 o  218.956   9.3493 39103.69  3317.34 36093.79  4660.20 42195.63  4723.29  209.105   13.831  226.413   12.927 -17.30783 18.93122 
1 1 1    1  -12    6 o   75.728   6.8389  4701.51  830.206  5430.57  1117.90  3804.93  1239.70   81.178   8.6302   67.199   11.815 13.97903 14.63160 
1 1 1    1  -12    7 o  283.996   11.985 66145.23  5515.65 68704.63  7760.08 63532.08  7841.15  287.352   16.737  275.893   17.630 11.45898 24.30958 
1 1 1    1  -12    8 o   95.440   6.5081  7443.29  1000.55  7811.19  1325.79  6956.50  1525.03   97.502   8.4752   91.621   10.459 5.881096 13.46159 
1 1 1    1  -12    9 o  201.957   12.833 33728.64  4178.01 33728.64  4178.01   0.0000   0.0000  201.957   12.833  ?   ?  0.000000 12.83261 
1 1 1    1  -12   10 o   84.511   6.4387  5847.33  875.168  5760.30  1141.46  5971.44  1363.20   83.547   8.5515   84.778   10.123 -1.231659 13.25119 
1 1 1    1  -12   11 o  173.949   8.4604 24738.50  2384.88 27622.32  3322.44 21673.23  3425.37  182.847   11.268  161.275   13.223 21.57175 17.37242 
1 1 1    1  -12   12 o  226.268   7.9919 41862.45  2930.41 38659.71  5025.03 43512.91  3607.30  214.769   14.524  230.203   9.6698 -15.43420 17.44811 
1 1 1    1  -12   13 o  185.581   6.0681 28069.62  1824.93 28707.01  2546.94 27397.13  2616.13  187.177   8.3967  182.748   8.8339 4.428802 12.18779 
1 1 1    1  -12   14 o  281.469   8.2168 64934.64  3747.93 63066.99  5267.72 66849.33  5333.65  275.730   11.789  283.988   11.590 -8.258606 16.53187 
1 1 1    1  -12   15 o   93.992   6.3722  7242.07  964.865  8948.06  1319.14  5279.30  1414.94  104.232   7.8676   79.070   11.370 25.16191 13.82626 
1 1 1    1  -12   16 o  122.838   9.8167 12530.31  1937.80   0.0000   0.0000 12530.31  1937.80  ?   ?   122.838   9.8167 0.000000 9.816687 
1 1 1    1  -12   17 o  182.087   7.0736 27158.05  2087.26 25850.30  3507.57 27875.03  2597.15  175.290   12.428  183.962   8.7119 -8.671738 15.17773 
1 1 1    1  -12   18 o   71.277   8.7347  4239.54  987.802   0.0000   0.0000  4239.54  987.802  ?   ?    71.277   8.7347 0.000000 8.734699 
1 1 1    1  -12   19 o  148.799   8.6297 18227.10  2071.97   0.0000   0.0000 18227.10  2071.97  ?   ?   148.799   8.6297 0.000000 8.629709 
1 1 1    1  -12   20 o  107.291   10.089  9592.97  1733.58  9592.97  1733.58   0.0000   0.0000  107.291   10.089  ?   ?  0.000000 10.08917 
1 1 1    1  -12   21 o   43.629   11.431  1651.17  817.923  1527.08  879.606  2444.01  2223.35   42.125   12.189   54.939   19.681 -12.81469 23.14989 
1 1 1    1  -12   22 o   79.123   5.2442  5131.42  668.602  5215.48  813.861  4956.93  1172.61   79.558   6.3660   76.722   9.6446 2.836098 11.55612 
1 1 1    1  -12   23 o   60.077   6.8658  3008.90  656.428  3118.18  781.344  2746.73  1210.25   60.840   8.1281   55.433   13.580 5.407646 15.82643 
1 1 1    1  -12   24 o  122.004   7.4697 12297.62  1469.73 13257.71  1938.69 11000.16  2253.72  125.933   9.5714  113.422   12.467 12.51117 15.71776 
1 1 1    1  -11    0 o  374.137   10.491 114228.60  6360.46 116200.30  9004.49 112265.10  8985.64  376.044   14.776  369.542   15.005 6.502747 21.05897 
1 1 1    1  -11    1 o  246.511   7.3381 49403.93  2931.41 49585.58  4155.86 49224.05  4135.50  246.545   10.402  245.647   10.389 0.8983307 14.70108 
1 1 1    1  -11    2 o  247.985   10.437 50161.05  4194.29 50416.00  5923.10 49904.63  5940.19  247.351   14.845  246.055   14.969 1.296646 21.08190 
1 1 1    1  -11    3 o  221.893   9.6095 40117.54  3455.40 42193.80  4878.81 38027.83  4894.58  226.598   13.345  214.896   14.134 11.70239 19.43863 
1 1 1    1  -11    4 f   99.451   6.3968  8066.71  1025.46  9131.69  1468.19  7052.32  1432.90  105.572   8.6580   92.533   9.6999 13.03869 13.00191 
1 1 1    1  -11    5 o  201.663   9.2106 33122.37  3010.03 37586.22  4235.00 28565.30  4278.99  214.057   12.260  186.076   14.300 27.98154 18.83573 
1 1 1    1  -11    6 o  164.165   5.1807 21873.22  1378.24 20991.23  1928.67 22793.65  1970.25  160.681   7.4069  167.448   7.2608 -6.767563 10.37216 
1 1 1    1  -11    7 o  189.825   6.2591 29270.72  1925.41 28779.46  2708.95 29772.26  2737.14  187.984   8.8925  191.205   8.8336 -3.221329 12.53436 
1 1 1    1  -11    8 f  381.321   15.530 119761.60  9596.37   0.0000   0.0000 119761.60  9596.37  ?   ?   381.321   15.530 0.000000 15.52962 
1 1 1    1  -11    9 o  142.663   5.2196 16524.90  1206.72 16764.70  1711.43 16287.81  1701.74  143.359   7.3919  141.292   7.4587 2.067780 10.50107 
1 1 1    1  -11   10 o  142.820   5.9826 16577.95  1384.64 16460.58  1686.48 16820.71  2425.41  142.015   7.3533  143.026   10.539 -1.011292 12.85041 
1 1 1    1  -11   11 o  196.669   8.8119 31580.22  2808.40 30918.22  3913.07 32283.43  4033.00  193.454   12.550  197.664   12.657 -4.209473 17.82404 
1 1 1    1  -11   12 o  190.502   8.5102 29647.45  2627.22 27896.72  3659.92 31508.60  3773.58  183.564   12.376  195.259   11.984 -11.69527 17.22691 
1 1 1    1  -11   13 o  181.420   12.427 27331.81  3631.38   0.0000   0.0000 27331.81  3631.38  ?   ?   181.420   12.427 0.000000 12.42669 
1 1 1    1  -11   14 o  121.306   4.4021 11958.20  865.355 10513.79  1169.84 13703.67  1285.98  113.382   6.3929  129.680   6.1194 -16.29748 8.849650 
1 1 1    1  -11   15 f  104.910   4.6943  8950.89  798.072  9666.07  1075.13  8073.20  1191.03  108.711   6.1279   99.081   7.4728 9.629372 9.664028 
1 1 1    1  -11   16 o  111.316   6.7208 10155.46  1206.68 11374.07  1641.89  8724.20  1779.40  117.398   8.6921  102.162   10.917 15.23605 13.95475 
1 1 1    1  -11   17 o  156.046   11.179 20305.17  2808.28   0.0000   0.0000 20305.17  2808.28  ?   ?   156.046   11.179 0.000000 11.17941 
1 1 1    1  -11   18 o  106.255   4.7470  9193.17  817.379  9156.28  1074.77  9243.77  1258.83  105.660   6.3057  105.931   7.3791 -0.2713623 9.706367 
1 1 1    1  -11   19 o   70.803   8.3505  4171.49  939.687   0.0000   0.0000  4171.49  939.687  ?   ?    70.803   8.3505 0.000000 8.350533 
1 1 1    1  -11   20 o  180.215   14.516 27419.25  4203.31   0.0000   0.0000 27419.25  4203.31  ?   ?   180.215   14.516 0.000000 14.51585 
1 1 1    1  -11   22 o  162.563   11.190 22181.36  2929.93 22181.36  2929.93   0.0000   0.0000  162.563   11.190  ?   ?  0.000000 11.19006 
1 1 1    1  -11   23 o  139.055   7.7701 15995.70  1743.92 17816.27  2360.35 13807.21  2587.89  145.794   10.052  126.961   12.750 18.83264 16.23613 
1 1 1    1  -11   24 o   49.106   14.169  2141.02  1190.03   0.0000   0.0000  2141.02  1190.03  ?   ?    49.106   14.169 0.000000 14.16904 
1 1 1    1  -11   25 o   34.585   7.0822  1018.12  383.571  1418.83  657.463  811.347  472.274   40.474   10.066   30.933   8.9263 9.541174 13.45368 
1 1 1    1  -10    0 o   91.773   5.6420  6862.23  835.021  6811.54  1172.46  6914.40  1189.52   91.174   8.0169   91.858   8.0729 -0.6840668 11.37732 
1 1 1    1  -10    1 o  111.863   6.1394 10190.55  1108.68 11342.80  1565.41  9030.91  1570.42  117.810   8.2516  104.912   9.3346 12.89822 12.45889 
1 1 1    1  -10    2 o  235.725   8.0345 45180.87  3069.16 46243.62  3765.31 43076.81  5298.05  238.284   9.7510  228.861   14.358 9.423050 17.35607 
1 1 1    1  -10    3 o  286.800   9.5354 66972.81  4431.75 71480.49  7693.51 64734.28  5421.62  294.527   16.181  281.588   11.881 12.93875 20.07471 
1 1 1    1  -10    4 o  252.348   8.5698 51800.14  3504.52 55549.25  4297.81 44360.85  6054.08  261.114   10.157  231.815   16.218 29.29887 19.13590 
1 1 1    1  -10    5 o  160.995   6.0870 21043.43  1588.09 21953.77  1959.47 19300.83  2711.06  164.366   7.3565  153.459   10.974 10.90709 13.21166 
1 1 1    1  -10    6 o  286.872   9.5136 67009.06  4422.73 68551.06  5423.63 63948.54  7640.94  289.819   11.548  278.253   17.027 11.56607 20.57393 
1 1 1    1  -10    7 o  390.997   15.670 125561.00  9928.84 129180.00 14047.95 121948.80 14035.07  393.403   22.125  381.863   22.784 11.53976 31.75911 
1 1 1    1  -10    8 o  354.829   10.074 102610.40  5792.46 102257.30  8191.55 102963.50  8192.01  353.176   14.313  354.408   14.264 -1.231537 20.20651 
1 1 1    1  -10    9 o  375.582   15.422 115957.70  9386.64   0.0000   0.0000 115957.70  9386.64  ?   ?   375.582   15.422 0.000000 15.42233 
1 1 1    1  -10   10 o  124.624   10.364 12759.65  2074.12   0.0000   0.0000 12759.65  2074.12  ?   ?   124.624   10.364 0.000000 10.36414 
1 1 1    1  -10   11 f  194.596   7.1822 30803.26  2264.91 31631.19  2766.68 29121.04  3943.69  197.019   8.6655  187.936   13.029 9.082886 15.64792 
1 1 1    1  -10   12 o  101.730   4.0150  8397.71  661.903  6445.95  757.710 14684.76  1359.92   88.924   5.2818  134.385   6.2446 -45.46100 8.178765 
1 1 1    1  -10   13 o  185.882   8.8255 28231.48  2658.48 31392.42  3708.90 24891.37  3812.57  195.037   11.790  173.019   13.710 22.01866 18.08238 
1 1 1    1  -10   14 o  106.884   6.6100  9343.32  1139.28  8655.02  1473.65 10365.87  1796.18  102.447   8.9667  111.964   10.005 -9.516525 13.43507 
1 1 1    1  -10   15 o  158.193   7.5761 20451.91  1942.18 18274.75  2614.07 23134.55  2901.69  148.467   10.942  167.192   10.767 -18.72522 15.35119 
1 1 1    1  -10   16 o  228.735   9.3901 43020.89  3480.62 37902.71  4878.98 48325.16  4966.89  212.252   14.268  240.622   12.784 -28.36928 19.15687 
1 1 1    1  -10   17 o  277.241   11.680 63775.30  5247.61 63751.27  7389.17 63799.75  7453.73  273.379   16.760  273.362   16.909 0.1742554E-01 23.80784 
1 1 1    1  -10   18 o   78.876   5.3726  5093.18  682.638  5241.28  753.522  4415.24  1612.18   79.944   5.8572   71.175   14.470 8.768631 15.61094 
1 1 1    1  -10   19 o  182.828   5.8096 27284.57  1721.24 27416.92  2439.92 27153.45  2428.53  182.591   8.2459  181.711   8.2472 0.8798676 11.66239 
1 1 1    1  -10   20 o   53.737   12.070  2492.09  1025.40  2492.09  1025.40   0.0000   0.0000   53.737   12.070  ?   ?  0.000000 12.07000 
1 1 1    1  -10   21 o  184.009   12.080 28271.83  3582.06   0.0000   0.0000 28271.83  3582.06  ?   ?   184.009   12.080 0.000000 12.07968 
1 1 1    1  -10   22 o  172.469   12.406 25141.55  3444.30 25141.55  3444.30   0.0000   0.0000  172.469   12.406  ?   ?  0.000000 12.40636 
1 1 1    1  -10   23 o   55.588   8.2017  2598.95  716.624  2598.95  716.624   0.0000   0.0000   55.588   8.2017  ?   ?  0.000000 8.201701 
1 1 1    1  -10   24 f  187.353   7.2349 28966.56  2196.57 29555.40  2679.53 27760.12  3835.43  188.444   8.7745  179.182   13.304 9.262619 15.93681 
1 1 1    1  -10   25 o   94.840   5.3138  7371.40  813.403  7341.90  1314.98  7389.69  1035.22   93.752   8.7567   94.621   6.7966 -0.8688812 11.08486 
1 1 1    1   -9    0 f  216.671   9.4529 38228.93  3319.10 38228.93  3319.10   0.0000   0.0000  216.671   9.4529  ?   ?  0.000000 9.452870 
1 1 1    1   -9    1 o  335.947   13.868 92436.20  7550.02 92436.20  7550.02   0.0000   0.0000  335.947   13.868  ?   ?  0.000000 13.86823 
1 1 1    1   -9    2 o  338.918   9.6090 93551.20  5277.49 91427.30  7463.67 95674.89  7463.32  334.144   13.784  341.899   13.470 -7.754486 19.27272 
1 1 1    1   -9    3 o  184.783   5.8054 27717.12  1738.39 27749.70  2459.58 27684.60  2457.34  184.721   8.2165  184.504   8.2187 0.2169647 11.62144 
1 1 1    1   -9    4 o  162.168   5.3423 21340.67  1403.94 21420.33  1986.12 21261.11  1984.81  162.349   7.5492  161.743   7.5725 0.6059875 10.69263 
1 1 1    1   -9    5 o   78.228   5.2742  4988.01  664.714  6042.63  958.526  4010.97  922.597   85.974   6.9390   69.744   8.3277 16.23020 10.83979 
1 1 1    1   -9    6 o  188.254   8.3984 28817.22  2562.11 28813.88  3640.06 28820.50  3606.91  187.517   12.042  187.558   11.929 -0.4132080E-01 16.95063 
1 1 1    1   -9    7 o  246.107   10.284 49338.76  4101.68 50759.84  5817.83 47934.35  5783.61  248.563   14.506  241.442   14.854 7.120804 20.76236 
1 1 1    1   -9    8 o  199.375   6.6872 32283.13  2160.60 35046.33  2657.21 26891.78  3711.66  207.638   7.8970  180.982   12.737 26.65633 14.98618 
1 1 1    1   -9    9 o  145.785   5.2421 17246.30  1238.44 17396.73  1759.65 17098.65  1743.30  146.120   7.4560  144.860   7.4514 1.259720 10.54117 
1 1 1    1   -9   10 o  409.200   13.518 137093.91  8964.08 144580.20 15496.46 133329.20 10989.29  415.530   23.104  402.390   16.853 13.14017 28.59752 
1 1 1    1   -9   11 o  141.538   6.9996 16281.84  1605.47   0.0000   0.0000 16281.84  1605.47  ?   ?   141.538   6.9996 0.000000 6.999614 
1 1 1    1   -9   12 o  204.440   6.6351 33973.27  2198.22 37459.93  3088.98 30395.89  3128.91  214.405   8.8905  192.725   10.053 21.67952 13.42042 
1 1 1    1   -9   13 o  250.202   10.519 51219.39  4265.17 49434.39  5974.40 53074.76  6091.02  244.087   15.179  253.044   14.920 -8.956696 21.28403 
1 1 1    1   -9   14 o  348.732   14.243 100688.30  8048.95 99365.64 11343.11 102029.80 11423.18  341.969   20.564  346.642   20.425 -4.673462 28.98430 
1 1 1    1   -9   15 o  119.296   4.5017 11561.84  870.281 10420.56  1178.77 12929.34  1290.31  112.915   6.4689  125.833   6.3481 -12.91774 9.063424 
1 1 1    1   -9   16 o   92.588   6.0273  7014.12  899.410  7477.72  1228.27  6478.16  1320.67   95.263   8.0312   88.342   9.3680 6.921516 12.33941 
1 1 1    1   -9   17 o  256.762   10.790 54478.27  4489.64 52862.99  6315.98 56128.09  6383.17  249.811   15.681  257.661   15.357 -7.850952 21.94862 
1 1 1    1   -9   18 o   49.454   4.1126  2001.43  326.606  2061.70  457.335  1938.71  466.586   49.968   5.7530   48.378   6.0862 1.589447 8.374881 
1 1 1    1   -9   19 o  142.605   5.2548 16574.68  1214.35 16761.82  1719.67 16388.54  1715.06  142.798   7.4572  141.177   7.5237 1.621307 10.59315 
1 1 1    1   -9   20 o   31.725   7.6343  858.215  387.737  858.215  387.737   0.0000   0.0000   31.725   7.6343  ?   ?  0.000000 7.634337 
1 1 1    1   -9   21 o  137.509   7.0841 15494.90  1573.23 16973.29  2364.49 14320.51  2107.41  143.078   10.266  131.452   9.9671 11.62558 14.30862 
1 1 1    1   -9   22 o  114.022   9.0903 10787.72  1665.71   0.0000   0.0000 10787.72  1665.71  ?   ?   114.022   9.0903 0.000000 9.090281 
1 1 1    1   -9   23 o  106.928   6.2897  9390.39  1085.08  7982.31  1415.81 11394.76  1689.20   97.838   9.0317  117.052   8.9736 -19.21410 12.73174 
1 1 1    1   -9   24 o   91.245   6.6890  6875.48  982.169  6875.48  982.169   0.0000   0.0000   91.245   6.6890  ?   ?  0.000000 6.688956 
1 1 1    1   -9   25 o   80.210   4.5493  5265.38  588.892  5487.82  857.078  5066.46  810.508   81.466   6.5475   78.280   6.4466 3.185600 9.188429 
1 1 1    1   -8    0 o  159.658   7.4198 20743.20  1919.72   0.0000   0.0000 20743.20  1919.72  ?   ?   159.658   7.4198 0.000000 7.419778 
1 1 1    1   -8    1 o  296.008   12.230 71855.86  5866.50 71855.86  5866.50   0.0000   0.0000  296.008   12.230  ?   ?  0.000000 12.22983 
1 1 1    1   -8    2 o  143.203   9.9868 16828.71  2303.07 16828.71  2303.07   0.0000   0.0000  143.203   9.9868  ?   ?  0.000000 9.986839 
1 1 1    1   -8    3 o  210.889   9.0954 36264.62  3108.36 37150.83  4401.70 35383.07  4390.08  212.412   12.848  207.202   13.142 5.210342 18.37918 
1 1 1    1   -8    4 o  137.077   6.8163 15274.89  1514.15 14085.68  2146.75 16452.16  2135.95  130.982   10.194  141.755   9.3507 -10.77316 13.83309 
1 1 1    1   -8    5 o  219.525   9.3749 39263.89  3335.08 40319.02  4725.42 38216.68  4707.67  221.470   13.227  215.522   13.548 5.947556 18.93405 
1 1 1    1   -8    6 o  121.457   9.0243 12072.65  1763.52   0.0000   0.0000 12072.65  1763.52  ?   ?   121.457   9.0243 0.000000 9.024320 
1 1 1    1   -8    7 o  333.207   13.269 90769.18  7164.86 96344.40 10147.10 85225.64 10118.23  341.416   18.408  320.639   19.567 20.77640 26.86468 
1 1 1    1   -8    8 o  249.181   10.150 50564.68  4098.50 55162.87  5820.22 46041.77  5772.38  259.333   13.900  236.582   15.136 22.75085 20.54974 
1 1 1    1   -8    9 o  378.078   15.306 117177.70  9378.00 127152.70 13257.79 107188.60 13267.20  391.334   20.982  358.345   22.968 32.98935 31.10893 
1 1 1    1   -8   10 o   72.683   3.9941  4296.97  468.638  4065.37  620.670  4604.10  714.752   70.567   5.4703   75.079   5.9227 -4.512497 8.062424 
1 1 1    1   -8   11 o  280.918   7.6082 64148.68  3463.53 56494.14  4870.73 71978.18  4926.08  263.095   11.424  297.182   10.229 -34.08734 15.33425 
1 1 1    1   -8   12 o  228.641   14.197 43045.43  5234.27   0.0000   0.0000 43045.43  5234.27  ?   ?   228.641   14.197 0.000000 14.19704 
1 1 1    1   -8   13 o  119.824   5.2560 11656.93  1020.59 11059.73  1205.17 13171.04  1918.98  116.482   6.4093  126.745   9.4101 -10.26328 11.38543 
1 1 1    1   -8   14 o  293.147   17.511 71815.68  8280.59 71815.68  8280.59   0.0000   0.0000  293.147   17.511  ?   ?  0.000000 17.51091 
1 1 1    1   -8   15 o  157.875   6.3480 20287.21  1624.08 18030.16  2824.30 21402.26  1985.11  147.537   11.914  162.002   7.5615 -14.46478 14.11140 
1 1 1    1   -8   16 o  224.046   6.9920 40948.96  2538.59 40697.23  3590.35 41200.62  3589.86  222.585   9.9537  223.977   9.8905 -1.391617 14.03204 
1 1 1    1   -8   17 o  222.533   9.3765 40702.97  3381.34 37254.34  4746.48 44256.63  4818.21  210.657   13.983  230.223   12.967 -19.56598 19.07066 
1 1 1    1   -8   18 o  269.571   8.2182 59579.17  3590.11 58778.43  5078.29 60379.20  5076.07  266.116   11.776  269.805   11.610 -3.689209 16.53647 
1 1 1    1   -8   19 o  175.120   11.607 25617.16  3275.20   0.0000   0.0000 25617.16  3275.20  ?   ?   175.120   11.607 0.000000 11.60689 
1 1 1    1   -8   20 o  139.957   5.7467 15989.20  1303.36 15787.76  1610.26 16371.90  2219.48  138.604   7.1938  140.312   9.8231 -1.708237 12.17555 
1 1 1    1   -8   21 o  111.172   6.1821 10115.66  1109.34 12846.40  1729.25  8205.86  1446.14  124.776   8.6046   99.485   9.0697 25.29110 12.50198 
1 1 1    1   -8   22 o  202.939   7.6648 33745.87  2520.71 33275.59  4470.44 33965.09  3052.20  198.528   13.985  203.073   9.2748 -4.545395 16.78086 
1 1 1    1   -8   23 o  151.804   11.359 19407.84  2774.06   0.0000   0.0000 19407.84  2774.06  ?   ?   151.804   11.359 0.000000 11.35890 
1 1 1    1   -8   24 o  190.165   8.8353 29950.37  2722.75 30126.74  3777.07 29759.56  3928.50  188.375   12.443  186.789   13.061 1.585617 18.03911 
1 1 1    1   -8   25 o  100.629   6.7445  8378.23  1093.48  8378.23  1093.48   0.0000   0.0000  100.629   6.7445  ?   ?  0.000000 6.744513 
1 1 1    1   -8   26 o   82.317   14.873  6005.76  1910.94  6005.76  1910.94   0.0000   0.0000   82.317   14.873  ?   ?  0.000000 14.87255 
1 1 1    1   -7    0 o  140.783   9.8000 16316.87  2221.86   0.0000   0.0000 16316.87  2221.86  ?   ?   140.783   9.8000 0.000000 9.800008 
1 1 1    1   -7    1 o  124.771   9.1412 12805.14  1835.44   0.0000   0.0000 12805.14  1835.44  ?   ?   124.771   9.1412 0.000000 9.141199 
1 1 1    1   -7    2 o  317.258   12.947 83159.06  6656.57 86323.63  9417.61 79999.61  9410.01  319.753   18.250  307.271   18.991 12.48166 26.33888 
1 1 1    1   -7    3 o  104.247   5.7401  8864.86  965.962  8864.86  965.962   0.0000   0.0000  104.247   5.7401  ?   ?  0.000000 5.740073 
1 1 1    1   -7    4 o  261.473   10.838 56078.41  4592.26 56078.41  4592.26   0.0000   0.0000  261.473   10.838  ?   ?  0.000000 10.83786 
1 1 1    1   -7    5 o  198.761   8.4614 32225.11  2725.39 36430.60  3863.55 28059.74  3845.08  210.473   11.370  184.213   12.963 26.26042 17.24265 
1 1 1    1   -7    6 o  270.696   7.8532 59659.75  3444.95 59604.88  4872.03 59714.63  4871.77  269.915   11.138  270.166   11.128 -0.2509155 15.74445 
1 1 1    1   -7    7 o  253.523   7.3975 52260.92  3039.18 51090.14  4297.50 53432.31  4298.60  250.209   10.599  255.920   10.365 -5.710785 14.82454 
1 1 1    1   -7    8 o  191.493   6.0752 29770.46  1885.25 34527.25  2664.74 25003.61  2667.55  206.077   7.9793  174.999   9.4413 31.07886 12.36157 
1 1 1    1   -7    9 o  300.608   12.362 73768.52  6022.23 77849.35  8511.34 69677.35  8522.12  307.294   17.160  290.352   18.204 16.94296 25.01731 
1 1 1    1   -7   10 o  170.595   7.8463 23652.38  2169.15 25949.42  3063.03 21341.47  3072.27  178.146   10.659  161.312   11.835 16.83377 15.92760 
1 1 1    1   -7   11 o  176.284   11.472 25457.50  3259.48   0.0000   0.0000 25457.50  3259.48  ?   ?   176.284   11.472 0.000000 11.47231 
1 1 1    1   -7   12 o  145.931   5.9402 17289.69  1404.77 18582.54  2416.38 16629.68  1726.49  150.696   9.9508  142.842   7.4846 7.854248 12.45141 
1 1 1    1   -7   13 o  294.740   8.6946 70728.19  4152.84 71528.37  5873.82 69928.45  5872.19  295.703   12.258  292.346   12.395 3.357025 17.43238 
1 1 1    1   -7   14 f  142.643   7.0004 16549.60  1618.19 16674.35  2318.81 16431.17  2259.28  142.535   10.104  141.521   9.9139 1.014297 14.15570 
1 1 1    1   -7   15 o  135.964   5.8622 15030.09  1291.64 12194.03  2255.72 16413.60  1575.50  121.330   11.615  141.996   6.8468 -20.66592 13.48242 
1 1 1    1   -7   16 o  151.868   5.3555 18754.57  1318.02 18153.59  1864.88 19354.37  1863.04  148.927   7.7540  154.019   7.4644 -5.091873 10.76294 
1 1 1    1   -7   18 o  119.269   4.7595 11571.44  919.914 11172.08  1305.27 11965.56  1296.68  116.737   6.9308  120.881   6.6449 -4.143646 9.601648 
1 1 1    1   -7   19 o  137.166   4.9059 15313.86  1090.48 15416.45  1551.51 15213.70  1533.01  137.130   7.0052  136.232   6.9673 0.8983459 9.880070 
1 1 1    1   -7   20 o   49.460   6.3156  2031.22  494.648  2028.72  877.611  2032.38  598.828   48.412   11.379   49.178   7.7723 -0.7659912 13.77978 
1 1 1    1   -7   21 o  111.702   5.7614 10205.82  1039.35  8702.69  1902.99 10844.82  1240.75  101.568   11.780  114.970   6.6884 -13.40184 13.54674 
1 1 1    1   -7   22 o   69.008   6.6902  3925.38  738.761  4959.99  1381.86  3511.34  874.174   76.543   11.496   64.871   8.5217 11.67242 14.30972 
1 1 1    1   -7   23 o   56.407   6.7123  2642.72  601.523  2972.05  735.803  1979.16  1044.45   59.626   7.8021   47.633   13.115 11.99297 15.26035 
1 1 1    1   -7   24 o  177.643   8.3452 26050.44  2402.38   0.0000   0.0000 26050.44  2402.38  ?   ?   177.643   8.3452 0.000000 8.345201 
1 1 1    1   -7   25 o   21.782   7.7320  343.009  342.425  239.614  377.769  819.294  810.793   20.689   7.9733   33.105   11.882 -12.41618 14.30935 
1 1 1    1   -7   26 f   50.387   15.734  2232.60  1425.20  2232.60  1425.20   0.0000   0.0000   50.387   15.734  ?   ?  0.000000 15.73365 
1 1 1    1   -6    0 o  203.866   7.2222 33880.11  2385.98 33166.58  2921.93 35308.01  4133.46  201.382   8.9535  206.554   12.406 -5.172150 15.29973 
1 1 1    1   -6    1 o  298.927   8.6412 73020.12  4185.97 73543.95  5920.02 72496.35  5919.70  298.734   12.229  296.563   12.318 2.171600 17.35701 
1 1 1    1   -6    2 f  131.703   9.3942 14265.41  1991.85   0.0000   0.0000 14265.41  1991.85  ?   ?   131.703   9.3942 0.000000 9.394225 
1 1 1    1   -6    6 o   90.459   5.3589  6673.84  782.075  5679.80  1097.01  7701.21  1115.25   83.019   8.2639   96.967   7.1477 -13.94732 10.92622 
1 1 1    1   -6    7 o   79.222   4.1977  5107.42  536.985  4455.48  922.490  5441.54  660.405   73.541   7.8625   81.706   5.0119 -8.165237 9.324028 
1 1 1    1   -6    8 o  165.447   5.4695 22224.22  1466.44 25551.49  2072.58 18888.74  2075.14  177.266   7.2149  152.080   8.4535 25.18607 11.11379 
1 1 1    1   -6    9 o  242.533   8.3240 47839.92  3271.59 47985.01  5650.03 47766.74  4012.75  241.566   14.500  242.117   10.227 -0.5510712 17.74409 
1 1 1    1   -6   10 o  274.078   11.320 61247.39  5027.76 62011.56  7104.04 60480.49  7116.64  274.472   16.041  270.989   16.281 3.483734 22.85624 
1 1 1    1   -6   11 o  136.759   4.5331 15169.85  1004.63 16540.04  1426.45 13821.29  1415.15  142.740   6.1668  130.286   6.7256 12.45351 9.124834 
1 1 1    1   -6   12 o  391.500   11.196 125020.10  7103.31 122324.40 10044.77 127716.80 10046.43  385.903   16.062  394.431   15.718 -8.527618 22.47300 
1 1 1    1   -6   13 o  319.085   9.2686 82916.23  4792.67 81635.85  6777.42 84196.95  6778.29  315.781   13.244  320.746   13.041 -4.965271 18.58674 
1 1 1    1   -6   14 o  305.097   12.536 76245.67  6198.10 75282.83  8781.94 77201.32  8749.04  300.907   18.094  304.858   17.787 -3.951172 25.37221 
1 1 1    1   -6   15 o  105.932   4.7465  9110.71  814.806  9805.24  1008.30  7803.56  1383.27  109.701   5.6914   97.402   8.8605 12.29875 10.53092 
1 1 1    1   -6   16 o   60.515   4.3542  2988.97  424.149  2651.15  698.131  3186.62  534.003   56.476   7.8396   62.385   5.3334 -5.909527 9.481786 
1 1 1    1   -6   17 f   44.190   6.1256  1620.66  426.865  2205.42  555.657  778.638  666.779   51.560   6.8175   31.883   10.819 19.67674 12.78742 
1 1 1    1   -6   18 o  251.656   8.6594 51972.02  3531.43 51695.12  4322.57 52527.76  6123.81  250.169   10.662  249.310   15.231 0.8595886 18.59178 
1 1 1    1   -6   19 o  111.961   6.4221 10266.61  1160.33 10725.21  1600.87  9759.00  1684.22  113.935   8.7370  108.408   9.6891 5.527756 13.04664 
1 1 1    1   -6   20 o  113.784   10.015 10793.40  1827.90 10793.40  1827.90   0.0000   0.0000  113.784   10.015  ?   ?  0.000000 10.01535 
1 1 1    1   -6   21 o  143.980   5.9531 16930.99  1389.00 16886.22  2368.36 16954.47  1714.89  142.311   10.340  143.589   7.3950 -1.277512 12.71241 
1 1 1    1   -6   22 o  132.288   6.9369 14343.17  1481.92 13848.47  2029.31 14908.41  2169.18  129.260   9.7598  134.049   10.059 -4.788925 14.01563 
1 1 1    1   -6   23 o   72.946   6.3294  4384.07  740.792  4769.54  952.334  3793.47  1178.81   75.781   7.8696   66.576   11.332 9.204491 13.79665 
1 1 1    1   -6   24 o   46.001   5.2174  1748.94  382.051  1728.21  550.351  1768.23  530.784   45.199   7.7953   45.819   7.4007 -0.6204376 10.74884 
1 1 1    1   -6   25 o   84.414   8.5192  5981.88  1149.45   0.0000   0.0000  5981.88  1149.45  ?   ?    84.414   8.5192 0.000000 8.519208 
1 1 1    1   -5    0 o  517.891   20.596 224712.91 17284.88 211249.80 24442.70 238180.00 24446.33  491.449   30.848  524.280   28.885 -32.83112 42.26026 
1 1 1    1   -5    1 o   12.726   4.4119  117.613  111.051  155.447  155.391   78.120  158.762   14.810   5.2138   13.051   5.1291 1.759425 7.313785 
1 1 1    1   -5    2 o  207.906   7.2868 35170.94  2455.04 35433.41  3007.05 34646.25  4251.56  208.465   8.9013  205.056   12.859 3.409607 15.63966 
1 1 1    1   -5    3 o  329.979   13.336 89548.34  7131.17   0.0000   0.0000 89548.34  7131.17  ?   ?   329.979   13.336 0.000000 13.33578 
1 1 1    1   -5    4 o  221.250   13.587 40494.34  4848.10   0.0000   0.0000 40494.34  4848.10  ?   ?   221.250   13.587 0.000000 13.58744 
1 1 1    1   -5    5 o  152.446   7.0904 18935.13  1751.63 18935.13  1751.63   0.0000   0.0000  152.446   7.0904  ?   ?  0.000000 7.090384 
1 1 1    1   -5    7 f   75.980   5.2707  4714.53  644.963  5249.04  907.549  4169.13  916.750   79.956   7.0774   71.019   8.1111 8.936249 10.76475 
1 1 1    1   -5    8 o  240.107   10.186 47144.65  3963.42 41426.36  5606.59 52856.95  5603.65  223.196   15.599  252.943   13.722 -29.74644 20.77556 
1 1 1    1   -5    9 o  156.848   5.2105 19969.01  1324.39 20136.57  1873.18 19801.52  1872.77  157.366   7.3453  156.047   7.4058 1.319244 10.43070 
1 1 1    1   -5   10 o  279.419   11.571 63702.02  5239.56 66646.55  7404.83 60749.48  7414.88  284.439   16.131  271.289   16.951 13.15030 23.39976 
1 1 1    1   -5   11 o  247.280   7.3426 49676.02  2942.35 50918.63  4162.95 48435.58  4159.29  250.040   10.274  243.836   10.526 6.203842 14.70885 
1 1 1    1   -5   12 o  196.943   5.9974 31485.35  1914.08 32250.61  2709.72 30723.25  2704.13  199.145   8.3965  194.356   8.5857 4.788879 12.00896 
1 1 1    1   -5   14 o  246.063   14.829 49929.88  5885.48   0.0000   0.0000 49929.88  5885.48  ?   ?   246.063   14.829 0.000000 14.82903 
1 1 1    1   -5   15 o  284.080   9.5886 65882.92  4414.19 65579.77  7633.59 66035.22  5410.52  280.769   16.855  283.873   11.761 -3.103729 20.55324 
1 1 1    1   -5   16 o   75.814   5.7021  4699.50  695.414  5163.79  945.206  4151.61  1026.78   79.253   7.4469   70.687   9.1803 8.565735 11.82093 
1 1 1    1   -5   17 o  165.886   7.9447 22489.48  2135.72 25058.07  3000.94 19853.29  3040.17  174.191   10.683  154.502   12.243 19.68854 16.24818 
1 1 1    1   -5   18 o   77.243   4.0794  4861.36  508.832  4669.25  728.326  5044.52  711.176   75.450   6.0065   78.497   5.6281 -3.047478 8.231272 
1 1 1    1   -5   19 o  166.805   6.4492 22716.66  1743.31 21979.01  2145.24 24151.01  2991.44  163.721   8.0857  170.480   10.885 -6.758743 13.55944 
1 1 1    1   -5   20 o   48.182   6.2605  1927.64  477.268  2320.71  868.433  1757.55  571.275   51.995   10.664   45.619   8.0203 6.376217 13.34373 
1 1 1    1   -5   21 o   68.331   4.1592  3812.52  458.364  3790.43  662.237  3832.82  635.066   67.836   6.0890   68.269   5.7951 -0.4333801 8.405929 
1 1 1    1   -5   22 o   21.647   7.4396  349.797  315.439  253.690  351.936  742.405  711.321   20.566   7.7509   31.734   11.157 -11.16837 13.58479 
1 1 1    1   -5   23 o   17.463   7.1126   96.361  316.719 -197.8423  1075.40  124.303  331.418   28.132   12.330   18.192   7.3236 9.939751 14.34114 
1 1 1    1   -5   24 o   50.702   6.6809  2144.07  535.564  2023.29  634.270  2444.08  999.657   48.857   8.3085   52.888   11.946 -4.030350 14.55117 
1 1 1    1   -5   25 o  116.308   9.3764 11369.54  1752.25   0.0000   0.0000 11369.54  1752.25  ?   ?   116.308   9.3764 0.000000 9.376444 
1 1 1    1   -5   26 o   28.994   9.1171  695.749  477.621   0.0000   0.0000  695.749  477.621  ?   ?    28.994   9.1171 0.000000 9.117138 
1 1 1    1   -4    0 o  203.079   8.2683 33559.86  2721.06 26144.41  3845.27 40997.66  3851.06  178.135   13.419  224.149   10.602 -46.01398 17.10188 
1 1 1    1   -4    1 o  360.852   11.644 106395.40  6808.94 103668.90  8339.24 111848.10 11793.34  355.389   14.480  366.543   19.929 -11.15408 24.63421 
1 1 1    1   -4    2 o  551.135   15.160 249686.41 13540.21 250629.80 19148.71 248743.00 19148.79  548.186   21.555  546.058   21.639 2.128174 30.54342 
1 1 1    1   -4    3 o  295.546   9.7325 71218.27  4661.26 77037.39  8076.92 68312.35  5707.66  305.225   16.389  288.941   12.190 16.28378 20.42544 
1 1 1    1   -4    4 o  355.751   20.732 106067.10 11900.04   0.0000   0.0000 106067.10 11900.04  ?   ?   355.751   20.732 0.000000 20.73159 
1 1 1    1   -4    5 o  220.585   9.4431 39723.63  3375.58   0.0000   0.0000 39723.63  3375.58  ?   ?   220.585   9.4431 0.000000 9.443148 
1 1 1    1   -4    6 o  299.373   17.781 75284.38  8587.38   0.0000   0.0000 75284.38  8587.38  ?   ?   299.373   17.781 0.000000 17.78058 
1 1 1    1   -4    8 o  176.021   7.9575 25273.88  2269.84 25273.88  2269.84   0.0000   0.0000  176.021   7.9575  ?   ?  0.000000 7.957487 
1 1 1    1   -4    9 o  249.324   8.5228 50659.53  3443.51 50057.38  4216.43 51865.54  5967.16  247.467   10.514  250.423   14.769 -2.955856 18.12964 
1 1 1    1   -4   10 o  185.125   8.2660 27879.08  2479.80 28868.21  3501.94 26884.25  3512.02  187.677   11.571  181.001   12.042 6.675568 16.70027 
1 1 1    1   -4   11 o  261.232   10.911 55620.02  4618.85 44901.66  6533.27 66330.33  6530.81  233.039   17.426  284.708   14.155 -51.66890 22.45071 
1 1 1    1   -4   12 o  240.860   7.1166 47126.77  2777.74 45817.04  3928.74 48435.95  3927.91  237.168   10.222  243.887   9.9384 -6.719223 14.25705 
1 1 1    1   -4   13 f  219.560   8.7458 39223.93  3111.78 46990.99  4424.81 31623.68  4377.03  239.970   11.378  196.050   13.866 43.91933 17.93734 
1 1 1    1   -4   14 o  204.748   9.1621 34146.24  3039.97 27786.50  4307.84 40455.00  4290.54  183.403   14.616  222.139   11.963 -38.73650 18.88721 
1 1 1    1   -4   15 o   26.125   4.6716  570.693  190.515  605.284  264.694  533.511  274.427   26.758   6.2220   25.168   6.6345 1.590376 9.095559 
1 1 1    1   -4   16 o  104.222   6.3006  8869.06  1059.14 10908.75  1478.15  6716.92  1518.35  115.388   7.9536   89.926   10.624 25.46226 13.27165 
1 1 1    1   -4   17 f  133.933   4.9493 14581.63  1074.21 14223.91  1523.44 14935.36  1514.91  131.857   7.1564  135.162   6.9397 -3.305099 9.968649 
1 1 1    1   -4   18 o   99.390   4.1279  8026.66  664.849  7971.21  947.428  8080.46  933.210   98.720   5.9500   99.417   5.8178 -0.6970444 8.321654 
1 1 1    1   -4   19 o  151.742   7.4528 18848.21  1832.66 18812.87  2645.82 18880.80  2540.91  150.353   10.934  150.792   10.463 -0.4395905 15.13348 
1 1 1    1   -4   20 o   57.986   4.9998  2758.81  465.233  2939.70  944.249  2700.82  534.628   58.777   10.288   57.237   5.8460 1.540276 11.83315 
1 1 1    1   -4   21 o  160.266   6.2172 21006.31  1614.70 19856.54  2762.07 21603.26  1990.20  153.880   11.152  162.164   7.5733 -8.284042 13.48047 
1 1 1    1   -4   22 o  115.444   6.7324 10930.92  1254.03 11736.42  1713.41 10001.68  1840.31  119.099   8.9429  109.451   10.505 9.648338 13.79583 
1 1 1    1   -4   23 o   77.320   4.6129  4884.24  575.359  4797.38  828.771  4965.04  799.387   76.264   6.7765   77.666   6.4086 -1.402214 9.326959 
1 1 1    1   -4   24 o  116.663   6.6414 11204.44  1250.40 11204.44  1250.40   0.0000   0.0000  116.663   6.6414  ?   ?  0.000000 6.641378 
1 1 1    1   -4   25 o   63.456   13.684  3593.84  1365.75  3593.84  1365.75   0.0000   0.0000   63.456   13.684  ?   ?  0.000000 13.68381 
1 1 1    1   -4   26 o  102.532   5.9497  8655.53  984.323  8165.17  1945.52  8824.23  1141.16   96.916   12.693  103.264   6.8583 -6.348099 14.42702 
1 1 1    1   -3    0 o  465.329   18.509 179060.80 13956.86 177448.20 19737.98 180673.30 19737.97  457.564   26.736  461.908   26.479 -4.344727 37.62901 
1 1 1    1   -3    1 o  181.153   7.9030 26689.24  2320.03 23603.59  3280.03 29778.63  3282.02  169.531   12.017  190.768   10.659 -21.23665 16.06311 
1 1 1    1   -3    2 o  553.708   21.690 255383.70 19462.67 277864.50 27525.98 232908.09 27522.75  569.953   29.907  518.823   32.906 51.13007 44.46552 
1 1 1    1   -3    3 o  217.425   9.2830 38499.89  3270.79 37809.34  4626.40 39189.96  4624.79  214.478   13.378  218.430   13.126 -3.952011 18.74191 
1 1 1    1   -3    4 o  445.767   17.366 164051.80 12544.83 149387.30 17738.57 178724.50 17743.55  419.721   26.211  460.963   23.835 -41.24200 35.42725 
1 1 1    1   -3    5 o  261.185   7.4970 55495.48  3173.17 56338.13  4487.72 54652.96  4487.36  262.649   10.544  258.659   10.705 3.989349 15.02591 
1 1 1    1   -3    6 f  106.012   8.3264  9217.07  1418.93   0.0000   0.0000  9217.07  1418.93  ?   ?   106.012   8.3264 0.000000 8.326381 
1 1 1    1   -3    7 o  129.257   9.2520 13735.25  1925.15   0.0000   0.0000 13735.25  1925.15  ?   ?   129.257   9.2520 0.000000 9.251981 
1 1 1    1   -3    8 o  376.083   22.379 121561.00 13577.28 121561.00 13577.28   0.0000   0.0000  376.083   22.379  ?   ?  0.000000 22.37892 
1 1 1    1   -3    9 o  181.930   11.621 27258.50  3408.24 27258.50  3408.24   0.0000   0.0000  181.930   11.621  ?   ?  0.000000 11.62097 
1 1 1    1   -3   10 o  138.103   6.7800 15499.47  1517.36 16510.27  2142.55 14482.38  2149.21  142.042   9.3605  132.888   10.055 9.154083 13.73727 
1 1 1    1   -3   11 o   47.263   3.0644  1818.46  233.440  1904.37  331.495  1733.95  328.790   48.268   4.2825   46.021   4.4649 2.247227 6.186665 
1 1 1    1   -3   12 o   88.843   3.7508  6399.95  540.012  6617.46  764.775  6183.66  762.614   90.156   5.2574   87.127   5.4283 3.029335 7.556868 
1 1 1    1   -3   13 o  312.184   12.790 79672.80  6470.56 76877.88  9159.91 82456.59  9141.64  304.609   18.646  315.761   17.939 -11.15146 25.87459 
1 1 1    1   -3   14 o  373.865   10.576 114038.20  6407.33 116744.80  9064.70 111335.60  9057.95  377.024   14.836  368.068   15.186 8.955872 21.23053 
1 1 1    1   -3   15 o  191.083   8.5650 29749.30  2652.19 33374.71  3745.77 26104.54  3755.76  201.625   11.512  177.871   13.122 23.75424 17.45627 
1 1 1    1   -3   16 o   82.451   5.8436  5554.84  775.737  6582.43  1069.53  4414.20  1126.83   89.579   7.4349   72.822   9.7971 16.75647 12.29884 
1 1 1    1   -3   17 o  256.847   7.6001 53858.59  3163.36 53756.74  4478.39 53960.02  4468.97  255.621   10.811  256.119   10.767 -0.4984436 15.25830 
1 1 1    1   -3   18 o   27.424   5.3304  633.102  228.357  656.776  317.877  607.856  328.264   27.822   7.0436   26.844   7.3368 0.9783993 10.17057 
1 1 1    1   -3   19 o   48.198   6.5096  1930.79  495.431  1621.07  837.894  2097.27  614.325   43.431   11.660   50.009   7.8380 -6.577343 14.04950 
1 1 1    1   -3   20 o  128.438   4.4789 13423.61  932.219 13798.02  1329.32 13061.29  1307.66  129.943   6.3128  126.252   6.4126 3.691620 8.998440 
1 1 1    1   -3   21 o   83.552   5.8813  5732.29  791.236  5527.70  1047.91  6003.63  1206.79   81.571   8.0316   84.808   8.9143 -3.236694 11.99878 
1 1 1    1   -3   22 o  242.244   7.1660 48042.42  2813.12 47614.88  3991.76 48464.27  3965.07  239.867   10.269  242.076   10.107 -2.209076 14.40895 
1 1 1    1   -3   23 o  155.597   6.6050 19812.28  1665.44 19732.63  3028.69 19846.80  1993.97  152.981   12.321  155.193   7.9552 -2.211990 14.66631 
1 1 1    1   -3   24 o   25.585   8.4900  516.790  410.784  434.728  1087.14  530.458  443.676   32.496   13.200   26.124   8.8251 6.372229 15.87832 
1 1 1    1   -3   25 o   74.345   5.6105  4554.89  670.963  4854.94  816.136  3929.18  1178.55   76.515   6.6481   67.331   11.194 9.183708 13.01970 
1 1 1    1   -3   26 o   39.756   8.8122  1366.44  552.827  1328.38  664.192  1452.27  997.379   39.025   10.338   41.192   13.200 -2.167152 16.76622 
1 1 1    1   -2    0 o  141.451   6.5564 16253.80  1502.89 18757.31  2126.36 13754.78  2124.45  151.561   8.6939  129.492   10.207 22.06871 13.40743 
1 1 1    1   -2    1 o  254.766   15.160 53493.77  6230.78 53493.77  6230.78   0.0000   0.0000  254.766   15.160  ?   ?  0.000000 15.16039 
1 1 1    1   -2    2 o  207.969   8.7237 35203.77  2940.07 39770.07  4158.79 30641.49  4156.97  220.349   11.688  192.992   13.374 27.35724 17.76203 
1 1 1    1   -2    3 o  308.226   12.085 77645.16  6036.25 67676.34  8535.00 87621.19  8538.09  285.538   18.546  326.329   16.145 -40.79086 24.58893 
1 1 1    1   -2    4 o  428.063   11.865 149708.00  8230.77 150607.00 11640.16 148809.00 11639.99  427.576   16.799  424.973   16.902 2.602783 23.83042 
1 1 1    1   -2    5 o   86.786   3.4021  6107.30  478.466  6110.59  676.916  6104.03  676.391   86.641   4.8406   86.594   4.8394 0.4656982E-01 6.844798 
1 1 1    1   -2    6 o   46.827   4.6747  1797.42  349.996  1430.94  495.660  2161.87  494.283   41.270   7.6943   51.223   6.0729 -9.952560 9.802120 
1 1 1    1   -2    7 o  140.355   9.7266 16195.76  2198.67   0.0000   0.0000 16195.76  2198.67  ?   ?   140.355   9.7266 0.000000 9.726636 
1 1 1    1   -2    8 o   58.905   4.6575  2836.21  440.965   0.0000   0.0000  2836.21  440.965  ?   ?    58.905   4.6575 0.000000 4.657475 
1 1 1    1   -2    9 o  149.910   10.153 18476.81  2452.04 18476.81  2452.04   0.0000   0.0000  149.910   10.153  ?   ?  0.000000 10.15333 
1 1 1    1   -2   10 o  473.166   18.612 185736.30 14271.48 185736.30 14271.48   0.0000   0.0000  473.166   18.612  ?   ?  0.000000 18.61225 
1 1 1    1   -2   11 o  113.775   4.8753 10501.70  898.875 10692.42  1102.45 10123.47  1552.52  114.614   5.9561  111.222   8.6826 3.391884 10.52912 
1 1 1    1   -2   12 f  237.619   10.066 45985.06  3876.27 44749.79  5488.98 47213.95  5474.80  233.309   14.591  239.770   14.153 -6.460953 20.32754 
1 1 1    1   -2   13 o   33.774   5.7629  951.842  304.092  934.733  467.858  964.356  400.141   33.278   8.6100   33.787   7.5034 -0.5088539 11.42074 
1 1 1    1   -2   14 o  331.346   9.4947 89458.59  5098.23 89040.87  7211.59 89875.94  7208.38  329.632   13.500  331.193   13.431 -1.561279 19.04323 
1 1 1    1   -2   15 o   96.848   5.8988  7648.06  921.378  8978.32  1293.87  6279.48  1312.38  104.753   7.6754   87.240   9.4332 17.51338 12.16130 
1 1 1    1   -2   16 o  120.274   4.5160 11745.61  880.193 12398.46  1255.05 11113.68  1234.76  123.290   6.3028  116.677   6.5570 6.613220 9.095015 
1 1 1    1   -2   17 o  186.158   6.5619 28241.30  1979.55 28349.55  2430.23 28027.87  3412.49  186.245   8.0520  184.027   11.501 2.219055 14.03913 
1 1 1    1   -2   18 o  246.166   10.614 50041.69  4234.23 48833.02  6016.39 51227.88  5960.21  240.167   15.542  246.365   15.000 -6.197617 21.59991 
1 1 1    1   -2   19 o   84.515   4.8973  5833.44  667.860  6681.28  1243.20  5489.49  791.821   89.765   8.6534   81.810   6.0148 7.955704 10.53849 
1 1 1    1   -2   20 o  114.027   6.2908 10658.38  1157.95   0.0000   0.0000 10658.38  1157.95  ?   ?   114.027   6.2908 0.000000 6.290830 
1 1 1    1   -2   21 o  164.319   11.165 22663.02  2955.52 22663.02  2955.52   0.0000   0.0000  164.319   11.165  ?   ?  0.000000 11.16541 
1 1 1    1   -2   22 o   56.977   4.5085  2657.75  412.878  2613.11  600.562  2697.75  568.547   56.136   6.7363   57.141   6.2414 -1.004673 9.183285 
1 1 1    1   -2   23 o  160.302   8.1839 21208.49  2118.86 20212.13  3119.61 22061.77  2886.94  154.583   12.562  162.304   11.042 -7.721191 16.72497 
1 1 1    1   -2   24 o  123.295   7.0683 12545.01  1406.38 13477.48  2149.68 11847.25  1859.56  126.418   10.591  118.840   9.7415 7.578316 14.38969 
1 1 1    1   -2   25 o   85.155   5.1611  5957.86  708.852  6069.30  1182.16  5895.30  885.754   84.889   8.7172   84.357   6.5303 0.5323105 10.89192 
1 1 1    1   -2   26 o   62.459   12.289  3438.41  1199.56   0.0000   0.0000  3438.41  1199.56  ?   ?    62.459   12.289 0.000000 12.28914 
1 1 1    1   -1    0 o  129.934   9.1943 13816.46  1923.46 13816.46  1923.46   0.0000   0.0000  129.934   9.1943  ?   ?  0.000000 9.194294 
1 1 1    1   -1    2 o  383.716   22.167 123167.30 13725.05 123167.30 13725.05   0.0000   0.0000  383.716   22.167  ?   ?  0.000000 22.16671 
1 1 1    1   -1    3 o   49.543   4.2860  2005.85  340.717  1418.92  480.437  2599.72  483.269   41.146   7.4809   56.342   5.3575 -15.19625 9.201434 
1 1 1    1   -1    4 o  331.555   10.867 89696.02  5838.69 90733.63  7151.23 87621.38 10111.98  332.902   13.256  324.736   19.302 8.165985 23.41570 
1 1 1    1   -1    5 o   36.391   3.3388  1082.84  194.705  1134.59  338.371  1057.23  238.067   36.930   5.8489   35.860   4.1748 1.069866 7.185957 
1 1 1    1   -1    6 o  146.188   6.7760 17377.05  1605.25 19404.07  2273.54 15362.04  2266.80  153.991   9.1519  136.759   10.304 17.23149 13.78143 
1 1 1    1   -1    7 o   51.968   3.1552  2198.53  264.463  2216.95  374.137  2180.13  373.876   52.063   4.4781   51.621   4.5147 0.4413605 6.358941 
1 1 1    1   -1    8 o   82.669   7.5925  5621.99  1005.79   0.0000   0.0000  5621.99  1005.79  ?   ?    82.669   7.5925 0.000000 7.592511 
1 1 1    1   -1    9 o  240.871   14.624 48189.08  5681.38   0.0000   0.0000 48189.08  5681.38  ?   ?   240.871   14.624 0.000000 14.62422 
1 1 1    1   -1   10 o  306.182   9.7753 76466.48  4850.29 73195.38  8397.60 78103.99  5941.55  296.906   17.531  308.958   11.867 -12.05252 21.17001 
1 1 1    1   -1   11 o  243.127   10.272 48164.04  4047.02 48164.04  4047.02   0.0000   0.0000  243.127   10.272  ?   ?  0.000000 10.27180 
1 1 1    1   -1   12 o  234.521   14.208 45187.79  5374.40 45187.79  5374.40   0.0000   0.0000  234.521   14.208  ?   ?  0.000000 14.20842 
1 1 1    1   -1   13 o  300.164   8.3902 73291.74  4081.18 72794.46  5772.62 73788.69  5770.69  298.545   11.932  300.593   11.847 -2.048798 16.81398 
1 1 1    1   -1   14 o  249.059   10.504 50615.50  4239.58 52801.18  5989.19 48420.34  6002.17  253.135   14.663  242.167   15.374 10.96733 21.24555 
1 1 1    1   -1   15 o  113.926   8.9004 10645.65  1630.14   0.0000   0.0000 10645.65  1630.14  ?   ?   113.926   8.9004 0.000000 8.900360 
1 1 1    1   -1   16 o  212.596   7.5545 36844.65  2602.67 36753.38  4541.52 36889.29  3175.93  210.575   13.378  212.408   9.2266 -1.833649 16.25138 
1 1 1    1   -1   17 f  125.200   6.6210 12813.77  1338.56 13897.63  1881.70 11703.46  1904.52  129.933   8.9919  118.959   9.9714 10.97437 13.42696 
1 1 1    1   -1   18 o  143.253   10.145 17010.79  2339.94   0.0000   0.0000 17010.79  2339.94  ?   ?   143.253   10.145 0.000000 10.14527 
1 1 1    1   -1   19 o  173.981   5.7413 24686.47  1618.70 24720.88  2295.72 24652.44  2282.71  173.528   8.1638  173.297   8.1284 0.2305908 11.52033 
1 1 1    1   -1   20 o   81.167   5.6989  5403.87  744.848  4963.12  1004.52  5942.17  1110.13   77.268   8.1451   84.606   8.1997 -7.338005 11.55758 
1 1 1    1   -1   21 o  138.438   5.7105 15659.49  1281.10 14984.07  2183.87 16013.86  1581.86  133.868   10.142  139.529   7.0184 -5.660873 12.33374 
1 1 1    1   -1   22 o   38.613   5.5712  1240.52  338.528  1235.29  481.079  1245.66  476.458   38.090   8.0460   38.269   7.9429 -0.1790199 11.30610 
1 1 1    1   -1   23 o  136.578   10.172 15601.80  2235.21   0.0000   0.0000 15601.80  2235.21  ?   ?   136.578   10.172 0.000000 10.17197 
1 1 1    1   -1   24 o   94.898   4.6734  7346.71  718.695  7207.29  1038.82  7474.70  995.350   93.373   6.9145   95.210   6.4899 -1.836372 9.483064 
1 1 1    1   -1   25 o   76.336   6.6960  4846.27  819.956  4925.51  1060.48  4728.46  1292.97   76.290   8.7352   73.765   11.166 2.525200 14.17650 
1 1 1    1   -1   26 o   87.934   6.1405  6384.34  869.528  5886.50  1854.54  6524.62  984.442   81.021   14.665   88.684   6.9044 -7.662682 16.20869 
1 1 1    1    0    1 o  277.126   11.128 62687.88  4997.40 54129.02  7066.53 71250.90  7068.24  255.680   17.154  294.238   14.872 -38.55829 22.70351 
1 1 1    1    0    2 o  301.285   12.112 74194.44  5913.70 68514.34  8362.56 79876.36  8363.91  287.473   18.042  310.985   16.657 -23.51187 24.55560 
1 1 1    1    0    3 o  220.522   7.5882 39538.50  2711.72 39847.64  4696.33 39383.89  3321.34  220.233   13.220  219.899   9.3204 0.3339233 16.17531 
1 1 1    1    0    4 o   88.289   4.2118  6322.62  602.604  6900.78  738.617  5171.73  1042.10   92.085   4.9680   79.311   8.2279 12.77357 9.611406 
1 1 1    1    0    5 o  218.819   13.370 39385.37  4718.15 39385.37  4718.15   0.0000   0.0000  218.819   13.370  ?   ?  0.000000 13.36964 
1 1 1    1    0    6 o  235.346   6.9702 45051.36  2658.34 45951.48  3759.52 44151.29  3759.42  237.246   9.7786  232.516   9.9773 4.729462 13.97022 
1 1 1    1    0    7 o  110.649   4.1266  9938.49  739.948 10089.72  1046.66  9787.38  1046.23  111.236   5.8266  109.541   5.9158 1.694931 8.303355 
1 1 1    1    0    8 o  109.650   5.8372  9809.14  1033.47  8802.44  1457.06 10828.34  1466.08  103.389   8.7796  114.903   7.9220 -11.51402 11.82533 
1 1 1    1    0    9 o  116.123   4.3004 10945.99  809.263 11381.90  1145.27 10511.29  1143.67  118.161   6.0008  113.511   6.2414 4.650360 8.658167 
1 1 1    1    0   10 o  183.848   8.1890 27509.92  2439.74   0.0000   0.0000 27509.92  2439.74  ?   ?   183.848   8.1890 0.000000 8.188965 
1 1 1    1    0   11 o  153.123   10.293 19188.56  2539.23   0.0000   0.0000 19188.56  2539.23  ?   ?   153.123   10.293 0.000000 10.29290 
1 1 1    1    0   12 f  296.195   17.401 72457.78  8315.43 72457.78  8315.43   0.0000   0.0000  296.195   17.401  ?   ?  0.000000 17.40052 
1 1 1    1    0   13 o  297.785   11.398 72391.44  5500.27 72391.44  5500.27   0.0000   0.0000  297.785   11.398  ?   ?  0.000000 11.39790 
1 1 1    1    0   14 o  259.481   10.888 54988.00  4578.42 57542.79  6468.02 52422.37  6481.72  264.047   15.180  251.739   15.971 12.30836 22.03420 
1 1 1    1    0   15 o  254.410   7.5429 52696.89  3109.75 52942.21  4399.99 52452.05  4395.72  254.390   10.673  253.200   10.713 1.189377 15.12235 
1 1 1    1    0   16 o   79.071   3.8557  5074.58  494.058  5145.88  706.302  5006.26  691.346   79.364   5.5263   78.279   5.4846 1.084267 7.785898 
1 1 1    1    0   17 o  227.075   9.6110 42357.69  3536.67 45048.12  5029.40 39725.92  4974.27  232.323   13.416  217.752   14.174 14.57080 19.51618 
1 1 1    1    0   18 o  137.120   4.9814 15305.20  1106.89 15430.01  1576.82 15183.94  1554.19  137.169   7.1181  136.079   7.0723 1.090744 10.03416 
1 1 1    1    0   19 o  153.471   7.4693 19304.11  1857.65 20388.10  2608.74 18189.04  2645.88  156.591   10.339  147.561   11.147 9.029968 15.20335 
1 1 1    1    0   20 f   54.604   5.1981  2453.34  454.412  2496.17  553.659  2364.96  795.404   54.881   6.3422   52.648   9.6796 2.232849 11.57226 
1 1 1    1    0   21 f   68.249   5.1971  3822.20  570.474  4014.03  699.424  3440.94  986.013   69.760   6.2534   63.674   9.8757 6.086056 11.68904 
1 1 1    1    0   23 o  144.043   10.916 17483.21  2529.08   0.0000   0.0000 17483.21  2529.08  ?   ?   144.043   10.916 0.000000 10.91578 
1 1 1    1    0   24 o  107.284   6.8429  9504.84  1183.48 10161.56  1603.40  8718.84  1754.12  110.180   9.0604  101.295   10.855 8.885384 14.13947 
1 1 1    1    0   25 f  125.009   5.7302 12853.82  1160.84 12860.21  1421.08 12841.00  2012.45  124.367   7.0805  122.608   10.222 1.758492 12.43455 
1 1 1    1    0   26 o   20.614   8.1658  199.738  405.372  136.198  631.728  244.215  528.539   23.782   9.9007   23.256   9.2886 0.5260029 13.57580 
1 1 1    1    1    0 o   74.878   3.1490  4545.60  382.100  4173.79  539.896  4918.72  540.846   71.572   4.6807   77.751   4.3094 -6.179016 6.362338 
1 1 1    1    1    1 o  330.906   9.2749 89179.54  4973.58 89526.05  7033.71 88833.04  7033.71  330.700   13.125  329.404   13.176 1.295715 18.59788 
1 1 1    1    1    2 o   49.152   3.2035  1967.06  253.767  1726.06  358.594  2208.82  359.168   45.862   4.9009   52.005   4.3004 -6.143864 6.520126 
1 1 1    1    1    3 o  181.320   5.6460 26689.78  1658.97 25733.63  2345.96 27646.21  2346.31  177.860   8.1393  184.376   7.8528 -6.516205 11.30996 
1 1 1    1    1    4 o  329.148   12.990 88670.42  6928.59 98181.52  9800.89 79168.58  9796.12  344.483   17.616  308.430   19.702 36.05356 26.42886 
1 1 1    1    1    5 o  200.439   5.9908 32633.83  1945.93 32294.63  2751.98 32973.04  2751.95  199.142   8.5276  201.234   8.4389 -2.091217 11.99724 
1 1 1    1    1    6 o  267.885   7.8162 58458.55  3393.11 57516.89  4798.50 59400.28  4798.67  264.981   11.175  269.331   10.995 -4.350220 15.67655 
1 1 1    1    1    7 o  123.349   6.2981 12416.85  1254.74 12070.45  1771.55 12765.55  1777.40  121.141   9.0904  124.645   8.8571 -3.504135 12.69191 
1 1 1    1    1    8 o  257.682   7.4124 54149.72  3095.26 54811.63  4377.59 53487.95  4377.12  258.432   10.453  255.252   10.582 3.179886 14.87406 
1 1 1    1    1    9 o  226.251   6.7461 41643.38  2473.42 41675.25  3497.96 41611.52  3497.92  225.884   9.5560  225.710   9.5632 0.1741333 13.51930 
1 1 1    1    1   10 o  165.469   7.5501 22263.37  2024.55 23180.31  2868.71 21353.52  2857.61  168.233   10.576  161.370   10.993 6.863113 15.25470 
1 1 1    1    1   11 o  358.179   20.721 106625.80 11975.93   0.0000   0.0000 106625.80 11975.93  ?   ?   358.179   20.721 0.000000 20.72110 
1 1 1    1    1   12 o  288.254   11.793 67838.94  5508.57   0.0000   0.0000 67838.94  5508.57  ?   ?   288.254   11.793 0.000000 11.79257 
1 1 1    1    1   13 o  364.863   21.169 111140.30 12463.02 111140.30 12463.02   0.0000   0.0000  364.863   21.169  ?   ?  0.000000 21.16937 
1 1 1    1    1   14 o  375.047   14.779 115752.40  8982.46 115752.40  8982.46   0.0000   0.0000  375.047   14.779  ?   ?  0.000000 14.77932 
1 1 1    1    1   15 o  101.778   4.3313  8408.08  714.370  8194.16  1014.10  8618.79  1006.48  100.183   6.2781  102.781   6.0697 -2.597305 8.732503 
1 1 1    1    1   16 o   42.295   5.8508  1483.01  390.277  2035.63  641.020  1157.51  491.971   49.248   8.3290   36.909   8.4126 12.33959 11.83823 
1 1 1    1    1   17 o  255.024   8.8352 53371.08  3651.36 51657.09  6347.32 54218.82  4463.92  246.955   15.946  256.266   10.749 -9.311691 19.23034 
1 1 1    1    1   18 o  132.688   6.8639 14436.39  1470.85 14884.58  2057.93 13968.35  2103.01  134.010   9.5385  129.625   10.091 4.384613 13.88564 
1 1 1    1    1   19 o  112.890   6.3592 10448.92  1158.63 10537.27  1610.81 10354.22  1667.76  112.744   8.8886  111.635   9.3036 1.108711 12.86720 
1 1 1    1    1   20 o  143.430   7.1571 16893.33  1663.54   0.0000   0.0000 16893.33  1663.54  ?   ?   143.430   7.1571 0.000000 7.157129 
1 1 1    1    1   21 o   59.397   4.7888  2893.36  457.029  2715.27  735.121  3005.56  583.502   56.854   8.2173   60.335   6.0493 -3.480946 10.20384 
1 1 1    1    1   22 o  121.865   7.0206 12205.34  1380.59 14259.24  2187.07 10844.73  1780.09  130.692   10.413  114.099   9.7200 16.59379 14.24459 
1 1 1    1    1   23 o  135.025   7.1928 15062.58  1568.20 14475.88  2151.73 15727.28  2290.30  131.092   10.209  136.559   10.428 -5.466446 14.59376 
1 1 1    1    1   24 o  142.600   7.5674 16858.90  1742.48 17804.97  2410.39 15823.30  2521.86  145.171   10.313  136.114   11.542 9.057129 15.47807 
1 1 1    1    1   25 o   54.248   9.7058  2556.42  821.916  2556.42  821.916   0.0000   0.0000   54.248   9.7058  ?   ?  0.000000 9.705818 
1 1 1    1    1   26 o  114.362   5.9304 10775.83  1095.29 11526.15  1424.09  9689.20  1713.78  117.710   7.5048  106.788   10.020 10.92130 12.51914 
1 1 1    1    2    0 o  356.516   9.9822 103601.70  5767.12 101977.70  8155.79 105225.70  8156.09  352.620   14.273  358.259   14.048 -5.638702 20.02663 
1 1 1    1    2    1 o  143.445   4.8290 16695.78  1122.53 16241.41  1587.30 17150.38  1587.68  141.376   6.9283  145.289   6.7433 -3.913269 9.668205 
1 1 1    1    2    2 o  339.850   13.660 94632.91  7523.06 97697.02 10640.08 91569.79 10638.36  342.949   19.223  331.703   19.883 11.24521 27.65563 
1 1 1    1    2    3 o  149.129   6.8638 18070.96  1658.77 20299.19  2348.25 15851.82  2343.46  157.610   9.2343  139.025   10.479 18.58478 13.96705 
1 1 1    1    2    4 o  282.850   8.0951 65104.88  3710.49 63326.45  5247.23 66883.59  5247.63  278.321   11.634  286.099   11.319 -7.777893 16.23139 
1 1 1    1    2    5 o  309.319   8.6044 77981.40  4313.06 78132.19  6099.56 77830.61  6099.60  308.707   12.193  308.104   12.217 0.6034546 17.25988 
1 1 1    1    2    6 o  127.533   6.4402 13269.47  1326.70 13263.82  1874.06 13275.14  1878.41  127.062   9.1630  127.114   9.1807 -0.5139923E-01 12.97091 
1 1 1    1    2    7 o  266.221   7.7588 57857.09  3347.29 57502.55  4733.87 58211.59  4733.71  264.394   11.049  266.044   10.980 -1.649841 15.57650 
1 1 1    1    2    8 o  154.962   5.1339 19511.63  1289.22 18828.03  1822.68 20196.06  1823.79  151.994   7.3999  157.450   7.1478 -5.455643 10.28835 
1 1 1    1    2    9 o  361.665   14.571 107678.00  8539.63 108333.40 12080.62 107023.40 12073.12  359.280   20.839  357.023   20.959 2.257111 29.55567 
1 1 1    1    2   10 o  168.756   7.6463 23151.34  2091.04 24233.98  2963.32 22077.62  2951.09  172.062   10.680  164.119   11.162 7.943298 15.44889 
1 1 1    1    2   11 o  506.054   14.081 209701.91 11547.10 205077.41 16329.35 214327.30 16330.78  497.663   20.248  509.002   19.798 -11.33929 28.31876 
1 1 1    1    2   12 o  302.257   17.750 75619.20  8656.29   0.0000   0.0000 75619.20  8656.29  ?   ?   302.257   17.750 0.000000 17.75043 
1 1 1    1    2   13 o  165.911   7.7296 22390.79  2078.19   0.0000   0.0000 22390.79  2078.19  ?   ?   165.911   7.7296 0.000000 7.729569 
1 1 1    1    2   14 o  329.414   11.038 88774.71  5892.43 89751.84  7216.04 86819.35 10207.91  330.447   13.475  321.889   19.664 8.557495 23.83783 
1 1 1    1    2   15 o  189.994   12.279 29838.51  3760.46 29838.51  3760.46   0.0000   0.0000  189.994   12.279  ?   ?  0.000000 12.27935 
1 1 1    1    2   16 o   97.354   5.8697  7744.29  921.707  8434.45  1346.19  7135.24  1264.61  101.213   8.2801   92.997   8.4848 8.215355 11.85540 
1 1 1    1    2   17 o   80.524   3.9544  5268.71  516.016  5200.39  734.485  5335.30  725.120   79.675   5.7268   80.730   5.5769 -1.054565 7.993615 
1 1 1    1    2   18 f   90.861   5.9871  6768.15  876.611  7931.53  1218.17  5518.66  1262.44   98.033   7.7307   81.165   9.7963 16.86813 12.47919 
1 1 1    1    2   19 o   53.037   4.1698  2302.53  355.493  2355.63  517.195  2254.98  489.439   53.348   6.0917   52.218   5.8866 1.129822 8.471233 
1 1 1    1    2   20 o  142.068   5.1319 16475.51  1181.49 16475.59  1679.68 16475.43  1662.22  141.336   7.3590  141.362   7.2808 -0.2563477E-01 10.35208 
1 1 1    1    2   21 o   90.697   6.5640  6766.93  958.235  5869.19  1470.91  7428.84  1263.02   83.213   11.192   94.636   8.3202 -11.42349 13.94555 
1 1 1    1    2   22 o   91.489   4.9582  6844.45  732.357  6626.49  1054.43  7047.59  1017.95   89.533   7.3317   92.466   6.8420 -2.933472 10.02831 
1 1 1    1    2   23 o  104.710   6.6733  9056.75  1126.46  8334.45  1512.56  9956.26  1687.94   99.454   9.5006  108.695   9.6842 -9.240738 13.56630 
1 1 1    1    2   24 o  108.787   4.9401  9686.47  870.905  9819.17  1256.36  9563.73  1208.34  108.707   7.1721  107.347   6.9841 1.360023 10.01089 
1 1 1    1    2   25 o   40.130   9.2398  1405.52  588.459  1453.30  1713.24  1399.12  626.579   44.296   17.003   39.944   9.7624 4.351852 19.60651 
1 1 1    1    3    0 o  170.723   7.7135 23700.40  2134.01 24235.52  3019.40 23166.31  3016.50  171.999   10.889  168.104   11.136 3.895020 15.57504 
1 1 1    1    3    1 o  374.017   14.717 114823.00  8920.29 127732.50 12617.98 101924.90 12612.42  391.917   19.933  348.776   22.434 43.14059 30.01015 
1 1 1    1    3    2 o  178.245   7.7529 25837.22  2239.44 29897.09  3169.79 21791.41  3164.30  191.205   10.268  162.837   12.077 28.36819 15.85206 
1 1 1    1    3    3 o   87.115   3.7650  6155.03  531.513  6093.69  751.619  6216.39  751.725   86.470   5.3907   87.344   5.3365 -0.8740997 7.585368 
1 1 1    1    3    4 o  100.195   5.4494  8177.29  881.477  6094.89  1242.85 10284.96  1250.37   85.985   9.0557  112.243   6.9078 -26.25798 11.38957 
1 1 1    1    3    5 o   80.841   5.2725  5332.54  686.944  5555.32  968.880  5107.35  974.111   82.257   7.3457   78.786   7.7292 3.471611 10.66301 
1 1 1    1    3    6 o   79.723   3.6138  5158.04  466.879  5425.88  660.987  4891.36  659.548   81.552   5.0260   77.385   5.2911 4.167206 7.297725 
1 1 1    1    3    7 o   66.786   3.5519  3629.63  383.041  3402.63  541.409  3857.12  541.996   64.490   5.2255   68.726   4.8986 -4.235786 7.162500 
1 1 1    1    3    8 o  254.763   10.659 53109.12  4400.68 52318.60  6227.14 53897.80  6219.87  251.094   15.378  254.968   15.121 -3.873520 21.56672 
1 1 1    1    3    9 f  355.611   14.313 103785.10  8248.28 104026.30 11669.50 103544.30 11660.17  353.135   20.480  352.297   20.513 0.8386841 28.98605 
1 1 1    1    3   10 o  300.102   8.6218 73267.00  4193.01 71632.66  5928.91 74902.33  5930.71  296.112   12.356  302.849   12.084 -6.736481 17.28273 
1 1 1    1    3   11 o  425.295   17.062 148958.00 11758.85 156732.80 16625.31 141175.50 16633.74  432.368   23.820  409.476   25.189 22.89294 34.66826 
1 1 1    1    3   12 o  244.154   7.2053 48455.68  2850.82 49533.01  4031.61 47378.29  4031.72  246.473   10.094  241.018   10.322 5.455078 14.43738 
1 1 1    1    3   13 o  521.075   16.914 224552.70 14282.56 218777.30 24744.71 227438.09 17490.16  502.210   30.550  521.799   20.684 -19.58893 36.89342 
1 1 1    1    3   16 o  213.890   9.4677 37606.57  3281.66 37606.57  3281.66   0.0000   0.0000  213.890   9.4677  ?   ?  0.000000 9.467747 
1 1 1    1    3   17 o  180.841   11.860 27354.05  3456.37 27354.05  3456.37   0.0000   0.0000  180.841   11.860  ?   ?  0.000000 11.85984 
1 1 1    1    3   18 o   87.845   5.0499  6308.46  715.857  4771.04  1274.59  7016.89  865.206   75.067   10.788   92.537   5.7989 -17.46968 12.24746 
1 1 1    1    3   19 o  183.528   8.5395 27814.67  2539.74 27485.12  3606.74 28138.80  3576.92  180.180   12.428  182.481   12.166 -2.301392 17.39157 
1 1 1    1    3   20 o  145.522   7.4724 17473.30  1756.22 16869.92  2543.42 18023.12  2427.94  141.412   11.190  146.636   10.282 -5.223740 15.19699 
1 1 1    1    3   21 o  133.869   5.0917 14608.17  1104.59 14263.88  1573.31 14942.84  1551.17  131.642   7.4051  134.825   7.1249 -3.183182 10.27614 
1 1 1    1    3   22 o  152.707   7.6091 19234.58  1883.00 18536.33  2590.05 20017.38  2742.39  148.208   10.860  153.925   11.068 -5.716675 15.50591 
1 1 1    1    3   23 o  125.409   5.8070 12895.87  1180.14 12947.85  1478.42 12804.57  1959.28  125.022   7.3292  123.230   9.8947 1.791496 12.31349 
1 1 1    1    3   24 o  107.106   6.1087  9497.07  1055.88 10547.03  2173.57  9172.76  1207.99  109.377   12.487  104.844   7.1526 4.532295 14.39016 
1 1 1    1    3   25 o   50.611   10.384  2241.75  823.064  1886.30  1900.23  2323.84  913.169   48.322   18.050   51.264   11.297 -2.941765 21.29336 
1 1 1    1    4    0 o  184.290   5.6668 27575.46  1692.37 27925.02  2393.47 27225.95  2393.27  185.267   7.9721  182.924   8.0736 2.343201 11.34622 
1 1 1    1    4    1 o  138.288   4.6021 15517.21  1031.33 16576.06  1459.48 14461.13  1457.57  142.838   6.3052  133.217   6.7740 9.621307 9.254351 
1 1 1    1    4    2 o  184.669   5.6387 27697.10  1687.44 27941.81  2385.99 27452.23  2386.82  185.269   7.9471  183.630   8.0208 1.638229 11.29118 
1 1 1    1    4    3 o   17.730   5.0708  261.176  153.031  165.375  211.383  366.682  221.831   16.273   6.0315   21.047   6.1304 -4.773983 8.600099 
1 1 1    1    4    4 o   48.958   4.7721  1965.16  373.787  1782.72  524.849  2152.92  532.463   46.231   7.2435   51.010   6.5958 -4.779182 9.796559 
1 1 1    1    4    5 o  157.789   5.1386 20239.40  1313.95 20643.77  1858.86 19835.61  1857.55  159.106   7.2095  155.941   7.3506 3.165176 10.29604 
1 1 1    1    4    6 o   31.834   3.3304  831.162  169.264  749.534  238.771  913.623  239.985   29.954   5.1018   33.227   4.5785 -3.273243 6.854946 
1 1 1    1    4    7 o   39.826   6.8925  1327.45  428.727   0.0000   0.0000  1327.45  428.727  ?   ?    39.826   6.8925 0.000000 6.892522 
1 1 1    1    4    8 o  189.210   8.0836 29135.81  2478.59 33248.37  3513.42 25061.26  3497.15  201.495   10.799  174.530   12.446 26.96512 16.47836 
1 1 1    1    4    9 o  467.642   12.922 178836.09  9792.90 178972.59 13849.21 178699.50 13849.29  465.652   18.353  465.290   18.367 0.3621521 25.96525 
1 1 1    1    4   10 o  239.203   9.9543 46617.27  3858.63 43443.23  5448.81 49810.29  5465.08  229.719   14.714  246.277   13.748 -16.55788 20.13775 
1 1 1    1    4   11 o  105.253   4.0414  8985.06  689.318  9217.42  976.027  8753.82  973.663  106.403   5.6810  103.672   5.8190 2.730881 8.132369 
1 1 1    1    4   12 o  460.673   12.743 173875.30  9512.80 170013.30 13452.40 177738.00 13453.86  452.860   18.331  463.265   17.921 -10.40530 25.63544 
1 1 1    1    4   13 o   90.892   4.0557  6703.10  597.385  6892.98  840.526  6509.28  849.200   91.937   5.6693   89.307   5.9010 2.630333 8.183053 
1 1 1    1    4   14 o  188.081   12.168 29253.33  3688.92 29253.33  3688.92   0.0000   0.0000  188.081   12.168  ?   ?  0.000000 12.16832 
1 1 1    1    4   15 f  107.760   6.0109  9487.48  1045.49   0.0000   0.0000  9487.48  1045.49  ?   ?   107.760   6.0109 0.000000 6.010882 
1 1 1    1    4   16 o  111.404   8.8201 10263.27  1579.31 10263.27  1579.31   0.0000   0.0000  111.404   8.8201  ?   ?  0.000000 8.820129 
1 1 1    1    4   17 o  206.288   9.0753 35101.23  3033.81 35101.23  3033.81   0.0000   0.0000  206.288   9.0753  ?   ?  0.000000 9.075270 
1 1 1    1    4   18 o   17.412   6.9391  127.540  294.369  329.404  608.438   65.848  336.355   25.598   10.047   17.488   7.2476 8.110748 12.38839 
1 1 1    1    4   19 o   68.640   6.0121  3886.58  661.996  3803.58  1027.74  3945.44  865.445   66.942   9.7610   68.722   7.9159 -1.779152 12.56739 
1 1 1    1    4   20 o  215.818   7.8468 38340.60  2744.35 37114.23  4793.22 38938.67  3347.29  208.181   14.295  216.689   9.5323 -8.508118 17.18135 
1 1 1    1    4   21 o   81.506   6.7774  5482.04  887.058  4342.40  1110.91  7487.06  1473.52   71.716   9.8166   94.519   9.7607 -22.80273 13.84331 
1 1 1    1    4   22 o   34.048   9.2344  1001.05  522.391  1091.17  616.126  770.601  985.247   35.561   10.176   34.134   12.944 1.426640 16.46479 
1 1 1    1    4   23 o   97.083   5.0528  7736.59  792.181  7476.38  1149.67  7971.82  1093.10   94.680   7.5560   98.003   6.9274 -3.323349 10.25092 
1 1 1    1    4   24 o  103.051   7.6920  8912.80  1275.29  9974.21  2200.32  8375.87  1564.96  105.744   13.122   98.770   9.9110 6.974205 16.44448 
1 1 1    1    4   25 o   40.106   10.467  1417.46  687.549  1776.03  1934.17  1365.59  735.594   47.540   18.109   39.377   11.067 8.163010 21.22363 
1 1 1    1    5    0 o  251.119   10.277 51546.83  4182.31 44827.84  5908.85 58292.39  5920.52  232.302   15.790  265.776   13.794 -33.47392 20.96645 
1 1 1    1    5    1 o  149.721   7.0421 18244.69  1708.60 16736.34  2412.55 19762.51  2420.11  142.632   10.512  155.225   9.6690 -12.59291 14.28239 
1 1 1    1    5    2 o  211.612   13.127 37062.86  4479.35 37062.86  4479.35   0.0000   0.0000  211.612   13.127  ?   ?  0.000000 13.12705 
1 1 1    1    5    3 f  121.830   4.3868 12053.87  866.081 11931.61  1224.10 12176.42  1225.54  120.907   6.2691  122.152   6.2116 -1.245186 8.825311 
1 1 1    1    5    4 o  236.112   6.9873 45448.30  2673.53 46911.98  3781.72 43985.82  3780.18  239.192   9.7563  231.521   10.075 7.670914 14.02502 
1 1 1    1    5    5 o  166.100   6.1776 22452.07  1662.83 22106.08  2035.70 23145.79  2882.51  164.628   7.6305  167.601   10.668 -2.973618 13.11646 
1 1 1    1    5    6 o  128.301   6.4920 13422.43  1345.39 13431.53  1906.87 13413.40  1898.50  127.930   9.2606  127.849   9.2254 0.8070374E-01 13.07161 
1 1 1    1    5    7 o  306.673   18.014 78135.16  8912.94 78135.16  8912.94   0.0000   0.0000  306.673   18.014  ?   ?  0.000000 18.01357 
1 1 1    1    5    8 o  132.209   4.6650 14180.26  999.472 13707.20  1412.19 14655.04  1414.75  129.725   6.7408  134.327   6.4992 -4.602005 9.363688 
1 1 1    1    5    9 o  443.219   17.684 161950.30 12701.47 164264.59 17957.54 159633.30 17967.63  441.857   25.183  435.308   25.583 6.548370 35.89824 
1 1 1    1    5   10 o  235.412   6.9537 45034.43  2652.77 45077.33  3752.62 44991.57  3750.54  235.181   9.8464  234.956   9.8503 0.2243805 13.92767 
1 1 1    1    5   11 o  219.757   6.7378 39249.33  2399.47 40348.71  3394.46 38151.36  3392.28  222.491   9.4146  216.311   9.6773 6.179382 13.50131 
1 1 1    1    5   12 o  310.549   8.9353 78637.59  4496.73 78036.13  6359.71 79238.91  6358.95  308.362   12.727  310.760   12.627 -2.398132 17.92811 
1 1 1    1    5   13 o   38.082   6.2139  1210.06  370.251  1089.75  576.564  1294.49  483.001   35.900   9.6866   39.154   7.8851 -3.253918 12.49021 
1 1 1    1    5   14 o   91.906   6.0021  6906.37  889.018  7077.04  1249.68  6731.49  1264.98   92.642   8.4158   90.267   8.7579 2.375061 12.14602 
1 1 1    1    5   15 o  253.699   10.850 53226.35  4460.86 55271.02  6295.76 51164.92  6321.52  255.611   15.269  245.409   15.983 10.20229 22.10385 
1 1 1    1    5   16 o   29.746   8.4127  747.010  423.647   0.0000   0.0000  747.010  423.647  ?   ?    29.746   8.4127 0.000000 8.412668 
1 1 1    1    5   17 o  149.164   7.2687 18251.34  1757.02   0.0000   0.0000 18251.34  1757.02  ?   ?   149.164   7.2687 0.000000 7.268695 
1 1 1    1    5   18 o  108.155   9.5103  9785.19  1649.90  9785.19  1649.90   0.0000   0.0000  108.155   9.5103  ?   ?  0.000000 9.510263 
1 1 1    1    5   19 o   27.228   10.606  402.205  674.027  402.205  674.027   0.0000   0.0000   27.228   10.606  ?   ?  0.000000 10.60618 
1 1 1    1    5   20 o   50.425   5.9869  2106.80  479.664  2158.49  765.601  2073.40  615.422   50.220   9.7590   49.617   7.9203 0.6027374 12.56860 
1 1 1    1    5   21 o   29.685   9.9238  700.932  560.971  700.932  560.971   0.0000   0.0000   29.685   9.9238  ?   ?  0.000000 9.923829 
1 1 1    1    5   22 o   77.924   4.9758  4985.43  625.057  4685.25  892.020  5275.01  876.122   74.920   7.4458   79.708   6.8493 -4.788513 10.11695 
1 1 1    1    5   23 o  113.543   5.8388 10657.24  1070.70 10445.84  1368.98 10990.26  1718.26  111.640   7.6124  113.540   9.4239 -1.899780 12.11434 
1 1 1    1    5   24 o   40.012   11.501  1413.40  785.402   0.0000   0.0000  1413.40  785.402  ?   ?    40.012   11.501 0.000000 11.50095 
1 1 1    1    6    0 o  111.320   5.6076 10103.59  1008.35  6985.42  1411.73 13351.28  1440.75   91.862   9.6263  127.810   6.9826 -35.94746 11.89206 
1 1 1    1    6    1 o  141.494   4.7407 16266.74  1087.02 16464.16  1537.41 16069.37  1537.16  142.157   6.6737  140.433   6.7545 1.724030 9.495319 
1 1 1    1    6    2 o  314.558   9.0433 80987.46  4609.83 83103.09  6519.70 78872.39  6518.86  317.100   12.687  308.758   13.029 8.341949 18.18561 
1 1 1    1    6    3 o  254.224   7.3772 52705.08  3039.22 50874.29  4296.83 54538.05  4299.38  248.905   10.653  257.827   10.290 -8.921326 14.81104 
1 1 1    1    6    4 o  183.649   7.9108 27503.16  2354.33 31732.26  3336.59 23309.73  3322.49  196.513   10.516  167.885   12.298 28.62805 16.18067 
1 1 1    1    6    5 o  220.431   13.542 40098.49  4814.08 40098.49  4814.08   0.0000   0.0000  220.431   13.542  ?   ?  0.000000 13.54231 
1 1 1    1    6    6 o  297.015   8.2790 71795.70  3984.88 72079.81  5635.72 71511.66  5635.22  296.949   11.711  295.766   11.757 1.182770 16.59493 
1 1 1    1    6    7 o  207.357   6.3481 34917.54  2133.15 34583.61  3017.25 35251.23  3016.20  206.126   9.0328  208.115   8.9434 -1.989380 12.71124 
1 1 1    1    6    8 o   29.369   6.7022  728.678  311.940  855.154  408.598  551.973  482.968   31.810   7.9488   27.108   9.2073 4.702244 12.16382 
1 1 1    1    6    9 o   93.419   4.0527  7078.34  613.533  7439.87  871.835  6723.64  863.558   95.564   5.6549   90.807   5.9003 4.756393 8.172595 
1 1 1    1    6   10 o  536.091   15.008 236390.70 13038.05 237265.80 18439.05 235515.70 18438.13  533.029   21.347  531.000   21.427 2.028992 30.24582 
1 1 1    1    6   11 o  575.019   23.247 279232.31 21662.09 274430.00 30643.53 284029.19 30626.13  556.384   34.152  566.998   33.480 -10.61353 47.82523 
1 1 1    1    6   12 o  233.275   10.069 44537.35  3806.27 41156.91  5393.17 47892.11  5372.64  222.406   15.052  240.458   13.846 -18.05203 20.45222 
1 1 1    1    6   13 o  170.725   5.5193 23710.41  1527.01 23505.38  2159.50 23915.43  2159.53  169.643   7.8553  171.128   7.7872 -1.485077 11.06101 
1 1 1    1    6   14 f  120.511   6.6199 11888.48  1287.85 12515.99  1798.78 11228.53  1844.67  123.119   9.0797  116.378   9.8744 6.741447 13.41437 
1 1 1    1    6   15 o   42.398   6.4449  1501.66  428.868  1501.66  428.868   0.0000   0.0000   42.398   6.4449  ?   ?  0.000000 6.444857 
1 1 1    1    6   16 o   66.552   4.1238  3616.66  442.563  3576.38  625.632  3657.01  626.126   65.910   5.9207   66.666   5.8549 -0.7565079 8.326749 
1 1 1    1    6   17 o  116.621   9.1681 11331.26  1718.68   0.0000   0.0000 11331.26  1718.68  ?   ?   116.621   9.1681 0.000000 9.168082 
1 1 1    1    6   18 o   49.167   8.3207  2052.60  639.316   0.0000   0.0000  2052.60  639.316  ?   ?    49.167   8.3207 0.000000 8.320678 
1 1 1    1    6   19 o  152.104   10.802 19407.09  2645.20 19407.09  2645.20   0.0000   0.0000  152.104   10.802  ?   ?  0.000000 10.80180 
1 1 1    1    6   21 o   87.605   5.0291  6300.24  710.969  6112.29  1002.84  6490.18  1008.11   85.673   7.2926   88.360   7.1003 -2.686844 10.17825 
1 1 1    1    6   22 o   94.220   6.2049  7345.57  942.095  7418.90  1873.23  7320.74  1089.97   91.635   12.977   93.714   7.2332 -2.078934 14.85711 
1 1 1    1    6   23 o   90.957   7.4691  6949.77  1091.21  6400.14  1798.62  7269.90  1372.70   83.911   13.700   92.155   9.3199 -8.243912 16.56947 
1 1 1    1    6   24 f   28.005   10.255  560.257  607.992  1387.53  1935.46  469.684  640.411   44.845   17.818   27.281   10.414 17.56368 20.63785 
1 1 1    1    7    0 o  163.859   5.1132 21818.88  1357.74 21901.67  1918.90 21735.87  1921.36  163.932   7.2232  163.306   7.2603 0.6265259 10.24140 
1 1 1    1    7    1 o   92.224   3.9808  6902.99  594.927  7069.89  842.546  6737.04  840.167   93.088   5.6115   90.848   5.7363 2.239906 8.024585 
1 1 1    1    7    2 o   97.280   4.4943  7682.56  708.508  6613.73  1207.09  8244.33  875.114   89.661   8.4058  100.590   5.3881 -10.92850 9.984445 
1 1 1    1    7    3 o  230.038   9.7021 43203.88  3616.77 45473.52  5119.04 40941.58  5110.75  234.799   13.510  222.531   14.247 12.26823 19.63444 
1 1 1    1    7    4 o  262.523   10.918 56293.53  4644.59 55414.41  6571.53 57171.00  6565.35  258.896   15.738  263.068   15.469 -4.172485 22.06721 
1 1 1    1    7    5 o  196.232   8.4814 31332.95  2697.08 33537.84  3821.86 29145.52  3806.70  202.303   11.708  188.383   12.541 13.92055 17.15681 
1 1 1    1    7    6 o  184.935   8.1112 27813.66  2430.86 24774.78  3427.55 30889.01  3448.05  173.712   12.254  194.290   10.996 -20.57721 16.46488 
1 1 1    1    7    7 o  174.295   7.7239 24699.36  2181.60 20838.04  3073.83 28618.63  3096.81  159.267   11.998  187.095   10.253 -27.82742 15.78197 
1 1 1    1    7    8 o  406.953   11.476 135286.41  7568.36 137947.50 10704.75 132626.80 10701.80  409.316   16.138  401.216   16.460 8.099915 23.05149 
1 1 1    1    7    9 o  459.131   12.735 172705.30  9475.50 171397.20 13400.79 174013.20 13399.98  454.797   18.183  458.333   18.041 -3.536285 25.61435 
1 1 1    1    7   10 f  218.470   9.3325 38940.53  3304.05 40754.80  4687.35 37148.87  4658.05  222.404   13.063  212.147   13.621 10.25627 18.87259 
1 1 1    1    7   11 o  317.910   13.101 83292.32  6749.59 80794.27  9556.75 85778.49  9534.00  309.642   19.139  319.485   18.494 -9.843506 26.61473 
1 1 1    1    7   12 o  166.349   5.4850 22508.63  1478.60 22369.89  2092.33 22647.03  2089.79  165.509   7.8011  166.540   7.7433 -1.031647 10.99160 
1 1 1    1    7   13 o  117.644   6.5883 11328.60  1250.98 12374.70  1745.43 10223.62  1793.88  122.491   8.8527  110.973   10.085 11.51764 13.41951 
1 1 1    1    7   14 o  155.787   5.3008 19777.74  1338.23 19914.47  1893.36 19641.24  1891.73  155.880   7.4953  154.796   7.5413 1.083893 10.63251 
1 1 1    1    7   15 o  141.193   7.2205 16390.63  1646.57 14870.76  2348.26 17860.66  2309.44  133.199   10.977  146.537   9.7815 -13.33755 14.70263 
1 1 1    1    7   16 o  105.455   9.1898  9273.19  1554.77  9273.19  1554.77   0.0000   0.0000  105.455   9.1898  ?   ?  0.000000 9.189757 
1 1 1    1    7   17 o   32.493   7.1968  902.412  368.961  902.451  615.851  902.390  460.815   32.927   10.353   32.428   8.6207 0.4997787 13.47188 
1 1 1    1    7   18 o  112.963   5.5247 10430.82  1011.35  9420.02  1724.99 10960.26  1248.42  105.803   10.187  115.369   6.7065 -9.565987 12.19616 
1 1 1    1    7   19 o  117.103   11.839 11622.72  2215.78   0.0000   0.0000 11622.72  2215.78  ?   ?   117.103   11.839 0.000000 11.83890 
1 1 1    1    7   20 o   24.765   9.2379  400.335  497.416  406.798  547.195  369.586  1193.61   25.507   9.6524   32.953   13.655 -7.446129 16.72183 
1 1 1    1    7   21 o  105.245   7.3604  9214.36  1247.44  9214.36  1247.44   0.0000   0.0000  105.245   7.3604  ?   ?  0.000000 7.360435 
1 1 1    1    7   22 o   61.970   9.6866  3343.29  940.915   0.0000   0.0000  3343.29  940.915  ?   ?    61.970   9.6866 0.000000 9.686565 
1 1 1    1    7   23 o   30.281   9.6423  769.080  532.861  370.930  723.270  1241.74  788.049   27.242   10.871   37.755   11.685 -10.51324 15.95945 
1 1 1    1    8    0 o  423.960   16.885 148664.09 11600.96 155396.80 16411.88 141940.70 16400.61  428.659   23.718  408.773   24.877 19.88626 34.37154 
1 1 1    1    8    1 o  322.845   13.143 85441.27  6876.36 82489.34  9727.09 88390.23  9722.20  314.636   19.169  326.048   18.476 -11.41208 26.62362 
1 1 1    1    8    2 o  453.107   17.956 169691.20 13184.86 177859.50 18650.76 161530.80 18641.66  458.942   25.174  436.367   26.487 22.57498 36.54147 
1 1 1    1    8    3 f  183.726   6.5282 27417.72  1943.64 25981.35  3351.16 28145.82  2385.94  177.995   11.683  186.042   7.9139 -8.047302 14.11098 
1 1 1    1    8    4 o  634.020   20.288 333169.09 20844.43 322798.91 25525.06 353929.31 36115.06  620.148   25.399  638.706   35.026 -18.55780 43.26580 
1 1 1    1    8    5 o   50.298   5.6798  2079.69  454.847  1077.03  589.390  3556.17  715.217   35.811   9.8488   65.814   6.8043 -30.00282 11.97070 
1 1 1    1    8    6 o  125.931   4.5812 12865.77  934.906 13167.67  1321.39 12563.17  1322.93  127.160   6.4333  124.183   6.5975 2.977058 9.214901 
1 1 1    1    8    7 o  113.195   4.4886 10395.40  823.360 10824.69  1168.21  9971.66  1160.64  115.267   6.2777  110.595   6.5046 4.672211 9.039904 
1 1 1    1    8    8 o  301.969   8.7761 74292.34  4294.56 75787.09  6075.95 72800.09  6070.90  304.179   12.326  298.061   12.569 6.118469 17.60421 
1 1 1    1    8    9 o   71.188   5.8127  4144.92  664.716  3854.86  983.516  4388.83  901.881   68.144   9.1363   73.012   7.7406 -4.867714 11.97449 
1 1 1    1    8   10 o  160.596   7.6759 21025.73  1997.66 19782.43  2846.38 22232.55  2804.32  154.800   11.427  164.363   10.585 -9.562393 15.57638 
1 1 1    1    8   11 o   50.306   4.3737  2071.16  353.007  1862.65  504.387  2271.34  494.222   47.333   6.7685   52.497   5.9124 -5.163746 8.987119 
1 1 1    1    8   12 o  129.997   6.9275 13840.17  1454.11 14900.13  2029.71 12722.51  2084.21  134.315   9.3841  123.761   10.491 10.55360 14.07539 
1 1 1    1    8   13 o   98.438   4.3146  7881.60  688.268  8115.49  978.216  7652.29  968.570   99.517   6.0951   96.602   6.2202 2.915085 8.708630 
1 1 1    1    8   14 f   80.019   4.1832  5223.63  540.557  5037.84  766.819  5407.15  762.129   78.279   6.0930   81.161   5.8336 -2.882065 8.435328 
1 1 1    1    8   15 o  148.364   7.3351 18083.24  1763.56 17797.20  2523.26 18356.41  2465.84  145.678   10.765  148.154   10.335 -2.475937 14.92296 
1 1 1    1    8   16 o  285.053   18.226 72792.02  8375.29   0.0000   0.0000 72792.02  8375.29  ?   ?   285.053   18.226 0.000000 18.22623 
1 1 1    1    8   17 o  100.698   5.2272  8307.85  850.071  7822.86  1015.95  9440.10  1552.31   97.418   6.4722  106.215   9.1066 -8.796501 11.17227 
1 1 1    1    8   19 o  151.036   6.5628 18760.84  1606.30 19302.97  2926.36 18527.06  1921.68  150.132   12.132  149.372   7.9676 0.7600555 14.51425 
1 1 1    1    8   20 o   74.423   9.2583  4707.35  1092.46   0.0000   0.0000  4707.35  1092.46  ?   ?    74.423   9.2583 0.000000 9.258253 
1 1 1    1    8   22 o   69.605   15.012  4513.31  1643.50  4513.31  1643.50   0.0000   0.0000   69.605   15.012  ?   ?  0.000000 15.01174 
1 1 1    1    9    0 f  300.217   9.9751 73422.72  4852.95 73978.97  5947.70 72314.77  8394.08  300.953   12.195  295.778   17.592 5.174927 21.40572 
1 1 1    1    9    1 o  221.562   6.7144 39873.39  2410.80 39332.07  3405.42 40417.23  3413.37  219.777   9.5617  222.800   9.4539 -3.023544 13.44624 
1 1 1    1    9    2 o  128.582   5.4601 13418.26  1137.72 13088.21  1945.47 13589.81  1402.57  126.421   9.5670  129.173   6.7236 -2.751854 11.69337 
1 1 1    1    9    3 o  251.051   10.596 51393.39  4310.79 52249.15  6081.04 50528.95  6111.83  251.915   14.963  247.628   15.306 4.287231 21.40456 
1 1 1    1    9    4 o  259.641   10.944 55012.18  4604.83 56776.94  6495.20 53228.82  6529.35  262.449   15.339  253.912   15.949 8.536713 22.12814 
1 1 1    1    9    5 o   85.079   4.4765  5888.74  615.016  5630.67  860.592  6158.12  879.234   83.004   6.4486   86.844   6.2901 -3.840195 9.008340 
1 1 1    1    9    6 o  229.383   6.6932 42764.58  2488.01 41843.51  3513.98 43690.49  3523.20  226.536   9.5721  231.509   9.3910 -4.972839 13.40952 
1 1 1    1    9    7 o  270.846   7.9977 59731.52  3510.27 60006.68  4964.13 59456.32  4964.41  270.806   11.312  269.549   11.365 1.257172 16.03501 
1 1 1    1    9    8 o  133.025   6.8500 14436.52  1471.65 14370.66  2104.24 14499.57  2058.95  132.232   9.8914  132.877   9.6271 -0.6445313 13.80293 
1 1 1    1    9    9 o  152.436   6.0481 18905.58  1494.03 19460.19  2599.52 18632.02  1825.69  153.676   10.501  151.168   7.4526 2.508011 12.87700 
1 1 1    1    9   10 o  207.803   9.1522 35399.67  3082.00 35333.16  4345.31 35467.00  4372.02  205.979   13.086  206.346   13.143 -0.3671722 18.54668 
1 1 1    1    9   11 o  249.044   10.699 51254.04  4317.79 54233.59  6096.28 48254.86  6116.33  253.480   14.907  238.381   15.925 15.09843 21.81290 
1 1 1    1    9   12 o  117.138   5.2964 11183.77  1005.38 10946.62  1243.86 11630.65  1707.49  115.502   6.6739  118.487   8.9589 -2.984703 11.17149 
1 1 1    1    9   13 f   72.781   4.8076  4334.30  563.829  4115.65  713.820  4697.03  919.387   70.662   6.2998   75.241   7.6466 -4.578369 9.907442 
1 1 1    1    9   15 o   94.829   6.1766  7402.81  943.999  6989.43  1388.85  7757.78  1286.99   91.140   9.5451   96.483   8.3124 -5.343155 12.65723 
1 1 1    1    9   16 o  114.638   4.5653 10720.29  848.124 11050.31  1203.18 10394.37  1195.71  115.836   6.4350  112.288   6.6001 3.548378 9.217931 
1 1 1    1    9   17 o  154.151   7.8927 19626.63  1965.05 20020.36  2717.64 19195.21  2844.70  154.365   10.935  150.729   11.739 3.635666 16.04263 
1 1 1    1    9   18 o   63.542   6.7084  3355.50  680.324  3456.74  798.131  3086.46  1301.07   64.219   7.8314   58.779   13.881 5.439892 15.93767 
1 1 1    1    9   19 o   87.960   4.8201  6349.01  684.455  6571.58  999.053  6152.13  939.611   88.885   6.9924   86.048   6.7936 2.837280 9.749146 
1 1 1    1    9   20 o  149.171   8.0390 18661.86  1936.14 18897.04  2901.43 18473.06  2599.61  146.848   12.306  146.245   11.051 0.6032867 16.53935 
1 1 1    1    9   21 f   92.187   7.2542  7137.16  1074.95   0.0000   0.0000  7137.16  1074.95  ?   ?    92.187   7.2542 0.000000 7.254162 
1 1 1    1    9   22 o   34.602   11.263  1018.77  724.204  670.693  835.183  2073.66  1453.94   31.398   11.914   47.729   15.976 -16.33054 19.92990 
1 1 1    1   10    0 o  405.932   23.509 138123.59 15398.77 138123.59 15398.77   0.0000   0.0000  405.932   23.509  ?   ?  0.000000 23.50931 
1 1 1    1   10    1 o  404.892   16.325 134910.50 10711.29 141091.00 15138.06 128713.60 15158.06  410.468   22.849  391.331   24.019 19.13638 33.15044 
1 1 1    1   10    2 f  256.273   10.650 53583.96  4422.94 50565.45  6219.66 56672.03  6290.90  247.511   15.586  262.296   14.861 -14.78548 21.53566 
1 1 1    1   10    3 f  229.941   7.0828 42978.84  2639.23 43407.74  3725.46 42546.72  3739.44  230.723   9.9640  228.403   10.103 2.320053 14.18983 
1 1 1    1   10    4 o  280.654   9.3520 64208.41  4253.34 66532.03  5218.11 59608.09  7342.17  285.296   11.287  268.059   16.990 17.23672 20.39710 
1 1 1    1   10    5 o   93.154   4.6547  7042.73  702.666  7274.46  972.557  6789.67  1016.33   94.390   6.3959   91.112   6.9354 3.277802 9.434394 
1 1 1    1   10    6 o  262.599   11.077 56465.39  4713.75 53584.06  6677.80 59326.89  6654.76  253.772   16.325  267.444   15.420 -13.67245 22.45610 
1 1 1    1   10    7 o  205.731   9.2243 34596.96  3075.30 29053.99  4360.27 40083.66  4338.07  186.804   14.518  220.405   12.193 -33.60042 18.95865 
1 1 1    1   10    8 o  143.969   5.1353 16850.38  1198.08 17199.18  1694.85 16502.01  1693.83  145.218   7.2021  142.033   7.3846 3.185028 10.31512 
1 1 1    1   10    9 o  228.666   9.8310 42995.09  3642.97 41597.49  5131.79 44414.88  5172.34  222.701   14.295  230.346   13.922 -7.644150 19.95420 
1 1 1    1   10   10 o  242.224   10.491 48517.70  4118.17 51565.86  5812.19 45444.71  5835.82  247.031   14.584  231.122   15.674 15.90936 21.40920 
1 1 1    1   10   11 o   69.243   5.0319  3926.91  560.770  4147.21  1031.48  3834.48  668.133   70.302   9.2809   68.245   6.1059 2.056671 11.10930 
1 1 1    1   10   12 o  241.700   7.3792 47965.42  2890.29 48085.37  4090.14 47845.77  4084.84  240.389   10.500  239.781   10.512 0.6074066 14.85769 
1 1 1    1   10   13 o  161.383   11.369 21934.33  2954.35 21934.33  2954.35   0.0000   0.0000  161.383   11.369  ?   ?  0.000000 11.36926 
1 1 1    1   10   14 o  132.609   5.0242 14363.25  1079.69 14965.16  1537.12 13777.07  1516.90  134.658   7.0687  129.116   7.2794 5.542236 10.14677 
1 1 1    1   10   15 o   97.052   7.0271  7794.06  1097.70  8018.83  1449.09  7491.41  1681.48   97.714   9.2619   93.616   11.313 4.097923 14.62092 
1 1 1    1   10   16 o  161.982   8.0300 21637.36  2107.84 20742.65  2897.92 22642.48  3071.51  156.803   11.484  163.766   11.650 -6.963699 16.35868 
1 1 1    1   10   17 o   21.134   8.9019   57.853  519.860 -963.0263  1087.24  360.422  591.906   24.066   11.247   25.610   9.9494 -1.544374 15.01598 
1 1 1    1   10   18 o  118.874   7.7754 11795.75  1489.59 12944.92  2133.82 10703.41  2080.40  122.911   10.823  111.164   11.725 11.74706 15.95721 
1 1 1    1   10   19 o   63.796   7.8915  3444.18  798.451  3050.60  1503.96  3598.65  942.198   56.989   15.757   64.740   9.2432 -7.751236 18.26812 
1 1 1    1   10   20 o  115.647   5.1536 11015.53  965.841 11168.87  1400.09 10876.29  1334.11  115.167   7.5436  113.794   7.2726 1.372826 10.47841 
1 1 1    1   11    0 o  182.236   12.132 27286.01  3562.43 27286.01  3562.43   0.0000   0.0000  182.236   12.132  ?   ?  0.000000 12.13237 
1 1 1    1   11    1 o  134.739   7.2289 14805.07  1572.66 14805.07  1572.66   0.0000   0.0000  134.739   7.2289  ?   ?  0.000000 7.228923 
1 1 1    1   11    2 o   74.419   4.9837  4515.62  597.545  4616.71  834.732  4409.38  855.772   75.034   6.9436   73.266   7.3051 1.767387 10.07862 
1 1 1    1   11    3 o   51.982   5.2700  2216.72  437.797  2360.31  615.571  2069.75  622.767   53.369   7.3097   49.801   7.9867 3.568035 10.82676 
1 1 1    1   11    4 o  152.994   7.2660 19055.52  1801.47 20732.90  2576.19 17450.42  2520.07  158.936   10.054  145.618   10.755 13.31844 14.72285 
1 1 1    1   11    5 o  133.303   6.8715 14506.68  1479.33 14846.06  2126.77 14188.58  2059.05  134.336   9.8379  131.331   9.7443 3.005356 13.84689 
1 1 1    1   11    6 o  178.900   6.0099 26048.02  1742.35 25755.63  2458.33 26343.16  2469.83  177.492   8.5468  179.515   8.4900 -2.023666 12.04696 
1 1 1    1   11    7 o  234.893   7.1792 45041.36  2732.76 44641.67  3861.51 45442.38  3867.91  232.957   10.229  235.063   10.154 -2.105606 14.41290 
1 1 1    1   11    8 o  234.225   10.187 45250.70  3866.84 46541.12  5447.91 43940.57  5489.40  235.109   14.368  228.081   14.934 7.028717 20.72364 
1 1 1    1   11    9 o   71.186   4.3330  4136.87  497.467  4102.90  697.691  4171.99  709.507   70.623   6.1578   71.211   6.2105 -0.5874710 8.745769 
1 1 1    1   11   10 o   74.377   5.1252  4530.96  613.969  4485.41  1093.83  4551.91  741.857   73.071   9.4594   74.364   6.2130 -1.292900 11.31735 
1 1 1    1   11   11 o  105.262   4.4734  9023.16  763.075  9209.09  1081.17  8838.61  1077.15  105.892   6.3294  103.708   6.4411 2.184097 9.030484 
1 1 1    1   11   12 o  198.392   12.957 33531.04  4142.81   0.0000   0.0000 33531.04  4142.81  ?   ?   198.392   12.957 0.000000 12.95707 
1 1 1    1   11   13 o   60.028   5.3734  2970.47  517.181  2901.53  902.813  3004.15  630.972   58.160   9.9358   60.116   6.5845 -1.956467 11.91959 
1 1 1    1   11   14 o   87.577   11.884  6599.05  1643.05   0.0000   0.0000  6599.05  1643.05  ?   ?    87.577   11.884 0.000000 11.88413 
1 1 1    1   11   15 o  123.244   8.0306 12578.60  1595.11 13269.48  2098.24 11632.63  2455.23  125.700   10.394  116.361   13.257 9.339005 16.84592 
1 1 1    1   11   16 o   70.664   6.1889  4128.67  701.560  3376.51  942.489  5063.30  1050.60   62.945   9.5386   77.678   8.4841 -14.73330 12.76578 
1 1 1    1   11   17 o  196.385   6.4494 31823.56  2052.50 31310.69  2891.50 32344.44  2913.97  192.967   9.2466  196.189   9.1654 -3.222015 13.01943 
1 1 1    1   11   18 f   21.841   8.9305  167.362  501.757  176.865  1058.93  164.611  569.781   29.770   12.631   22.945   9.4647 6.824944 15.78368 
1 1 1    1   11   19 o   70.793   8.6109  4305.83  967.510  4078.20  1180.14  4772.45  1689.66   67.617   11.159   70.714   15.197 -3.096764 18.85433 
1 1 1    1   11   20 f   91.014   8.7689  7047.31  1277.32  7269.85  1609.91  6669.19  2098.48   91.173   11.127   84.169   15.969 7.003922 19.46344 
1 1 1    1   12    0 o  195.717   8.9143 31247.06  2827.28   0.0000   0.0000 31247.06  2827.28  ?   ?   195.717   8.9143 0.000000 8.914269 
1 1 1    1   12    1 o   36.653   8.2950  1138.74  481.203  957.066  534.811  1911.09  1102.72   33.751   9.4196   47.584   13.613 -13.83274 16.55411 
1 1 1    1   12    3 o  144.149   10.196 17118.42  2366.47   0.0000   0.0000 17118.42  2366.47  ?   ?   144.149   10.196 0.000000 10.19632 
1 1 1    1   12    4 o  145.598   7.3630 17340.27  1731.62 15791.77  2473.36 18828.93  2425.11  138.072   11.149  151.159   9.9559 -13.08704 14.94747 
1 1 1    1   12    5 f   72.193   4.9330  4257.73  573.666  4432.63  730.388  3976.10  926.827   73.499   6.1898   69.191   8.4409 4.307999 10.46722 
1 1 1    1   12    6 o   91.093   6.7969  6813.40  996.114  6739.31  1299.35  6919.01  1551.35   90.144   9.0156   90.922   10.736 -0.7780914 14.01950 
1 1 1    1   12    7 o   97.035   6.7080  7733.04  1048.33  7475.82  1381.19  8082.62  1610.14   94.864   9.0960   98.356   10.253 -3.491943 13.70602 
1 1 1    1   12    8 o  151.128   5.3655 18626.61  1314.04 19264.07  1854.83 17984.33  1861.85  153.227   7.4699  147.770   7.8027 5.457504 10.80192 
1 1 1    1   12    9 o  149.073   6.2065 18176.35  1499.34 18100.36  2602.38 18214.11  1834.39  146.917   11.011  148.682   7.6392 -1.765289 13.40114 
1 1 1    1   12   10 o  117.428   9.8221 11530.39  1851.94 11530.39  1851.94   0.0000   0.0000  117.428   9.8221  ?   ?  0.000000 9.822126 
1 1 1    1   12   11 o  110.823   9.1060 10265.22  1620.89   0.0000   0.0000 10265.22  1620.89  ?   ?   110.823   9.1060 0.000000 9.105964 
1 1 1    1   12   12 f   88.702   4.7279  6441.98  677.155  6575.86  959.969  6309.39  955.332   89.164   6.6926   87.299   6.8067 1.865234 9.545769 
1 1 1    1   12   13 o   35.889   12.479  1003.84  888.794  1003.84  888.794   0.0000   0.0000   35.889   12.479  ?   ?  0.000000 12.47919 
1 1 1    1   12   14 o  166.096   6.0906 22588.84  1639.37 22499.66  2298.68 22681.16  2338.69  164.689   8.6432  165.301   8.7618 -0.6118469 12.30753 
1 1 1    1   12   15 o   33.054   9.5702  935.891  542.056  1064.28  818.152  835.444  723.679   35.994   11.983   32.631   11.265 3.362808 16.44725 
1 1 1    1   12   16 o   92.406   11.433  7412.17  1675.50  7412.17  1675.50   0.0000   0.0000   92.406   11.433  ?   ?  0.000000 11.43289 
1 1 1    1   12   17 o   86.378   7.1620  6242.73  993.479  6019.00  1611.36  6379.94  1261.85   82.275   12.477   86.489   9.1416 -4.213791 15.46761 
1 1 1    1   12   18 o   54.699   17.508  2980.55  1755.03   0.0000   0.0000  2980.55  1755.03  ?   ?    54.699   17.508 0.000000 17.50785 
1 1 1    1   12   19 o   72.629   11.033  4642.14  1257.73  4951.75  1512.78  3949.03  2263.46   73.922   13.108   62.321   19.876 11.60070 23.80924 
1 1 1    1   13    0 o   55.989   7.3249  2599.56  648.662  1792.63  1043.52  3107.70  828.085   46.009   13.266   61.067   8.6065 -15.05788 15.81335 
1 1 1    1   13    1 o  120.914   9.4578 12058.20  1838.44   0.0000   0.0000 12058.20  1838.44  ?   ?   120.914   9.4578 0.000000 9.457836 
1 1 1    1   13    2 o  151.502   10.578 18988.35  2580.67   0.0000   0.0000 18988.35  2580.67  ?   ?   151.502   10.578 0.000000 10.57774 
1 1 1    1   13    3 o   51.820   7.3147  2236.75  597.175  2236.75  597.175   0.0000   0.0000   51.820   7.3147  ?   ?  0.000000 7.314731 
1 1 1    1   13    4 o  105.076   9.1706  9148.16  1545.92  9148.16  1545.92   0.0000   0.0000  105.076   9.1706  ?   ?  0.000000 9.170632 
1 1 1    1   13    5 o   75.267   6.9674  4673.93  840.186  5056.63  1074.65  4072.19  1347.54   77.950   8.6533   68.821   12.545 9.129013 15.23993 
1 1 1    1   13    6 o  113.305   6.6342 10540.54  1212.83  9946.00  1771.98 11064.53  1663.54  109.096   10.139  115.485   8.9591 -6.389374 13.53006 
1 1 1    1   13    7 o   80.744   7.2982  5392.56  944.636  5531.06  1219.22  5184.55  1494.15   81.239   9.4368   77.746   12.266 3.493462 15.47609 
1 1 1    1   13    8 o   59.967   6.4046  2976.85  612.760  2785.54  957.652  3109.47  797.351   56.922   10.776   60.881   8.2980 -3.958881 13.60097 
1 1 1    1   13    9 o  146.684   7.3255 17705.07  1741.31 18111.49  2508.08 17326.86  2419.48  146.784   10.616  143.625   10.467 3.158890 14.90825 
1 1 1    1   13   10 o   20.154   7.2965  279.371  306.540  346.654  452.857  222.471  416.453   23.450   8.8012   21.156   8.3095 2.293970 12.10405 
1 1 1    1   13   11 o  186.210   7.2298 28592.10  2181.66 28891.38  2628.38 27929.17  3911.84  186.458   8.6987  179.760   13.528 6.697479 16.08317 
1 1 1    1   13   12 o   78.500   8.5978  5156.40  1075.85  5751.47  1346.78  4107.02  1788.45   82.412   10.310   67.337   16.515 15.07510 19.46914 
1 1 1    1   13   13 o  122.451   5.1750 12246.76  1026.91 16772.46  1348.86  6007.30  1583.80  143.151   5.8146   83.566   12.043 59.58541 13.37331 
1 1 1    1   13   14 o   79.737   6.6530  5278.55  851.823  5624.08  1565.82  5133.30  1015.19   80.051   12.477   78.164   8.1338 1.887917 14.89409 
1 1 1    1   13   15 o  118.848   7.3460 11761.76  1407.86 12274.03  2168.48 11388.49  1851.03  119.244   11.359  115.642   9.9750 3.602135 15.11723 
1 1 1    1   13   16 o   26.767   10.808  330.823  724.212  337.785  791.888  295.232  1790.40   27.685   11.258   37.361   16.147 -9.676178 19.68403 
1 1 1    1   13   17 o  100.811   11.343  9007.15  1820.85  9007.15  1820.85   0.0000   0.0000  100.811   11.343  ?   ?  0.000000 11.34281 
1 1 1    1   13   18 o  111.592   9.2041 10633.80  1649.61  9604.57  2050.16 12523.72  2778.14  103.894   12.423  116.478   15.072 -12.58392 19.53198 
1 1 1    1   14    0 f   92.877   4.9454  7039.06  741.648  6967.99  1022.87  7117.85  1076.91   92.099   6.9037   93.034   7.1991 -0.9355621 9.974370 
1 1 1    1   14    1 o  236.024   7.2588 45581.64  2776.38 44766.46  3912.34 46408.64  3940.60  232.726   10.374  237.007   10.260 -4.281036 14.59048 
1 1 1    1   14    2 o   58.399   13.459  2971.47  1247.61   0.0000   0.0000  2971.47  1247.61  ?   ?    58.399   13.459 0.000000 13.45932 
1 1 1    1   14    3 o   42.634   13.960  1491.85  1111.98   0.0000   0.0000  1491.85  1111.98  ?   ?    42.634   13.960 0.000000 13.95989 
1 1 1    1   14    4 o  190.734   7.1613 29827.16  2213.50 29487.94  2668.06 30576.16  3964.61  189.117   8.7058  190.215   12.939 -1.098572 15.59482 
1 1 1    1   14    5 o   91.291   6.5316  6856.26  959.900  6856.26  959.900   0.0000   0.0000   91.291   6.5316  ?   ?  0.000000 6.531612 
1 1 1    1   14    6 o  148.619   6.0872 18067.45  1466.06 17531.34  1812.55 19081.75  2493.15  145.792   7.6992  151.116   10.241 -5.323669 12.81253 
1 1 1    1   14    7 o   42.393   9.6786  1552.28  650.279   0.0000   0.0000  1552.28  650.279  ?   ?    42.393   9.6786 0.000000 9.678556 
1 1 1    1   14    8 o  187.788   12.834 30211.67  3882.11 30211.67  3882.11   0.0000   0.0000  187.788   12.834  ?   ?  0.000000 12.83374 
1 1 1    1   14    9 o   61.755   5.2455  3140.79  519.972  2937.59  743.893  3334.92  727.097   59.078   7.9739   63.206   7.2287 -4.128082 10.76274 
1 1 1    1   14   10 o  134.114   8.2393 14926.25  1782.01 15438.75  2332.61 14207.87  2761.68  135.314   10.725  128.341   13.480 6.973434 17.22623 
1 1 1    1   14   11 o  124.557   11.778 13168.13  2349.21 13168.13  2349.21   0.0000   0.0000  124.557   11.778  ?   ?  0.000000 11.77837 
1 1 1    1   14   12 o  143.584   6.5044 16947.26  1513.45 15692.69  1897.22 19142.71  2509.76  137.197   8.5763  150.647   10.343 -13.44952 13.43634 
1 1 1    1   14   13 o   23.925   9.3205  315.741  520.559  356.705  791.070  284.456  691.333   28.027   11.304   26.025   10.542 2.002182 15.45659 
1 1 1    1   14   14 o   36.149   11.510  1117.42  759.332   0.0000   0.0000  1117.42  759.332  ?   ?    36.149   11.510 0.000000 11.51039 
1 1 1    1   14   15 o   62.270   7.8261  3305.49  772.295  3337.56  1314.97  3288.61  954.201   59.726   13.854   61.211   9.9621 -1.484867 17.06432 
1 1 1    1   14   16 o   84.552   11.755  6375.82  1567.03  6375.82  1567.03   0.0000   0.0000   84.552   11.755  ?   ?  0.000000 11.75459 
1 1 1    1   14   17 o   50.275   9.7060  2222.45  762.131  4365.19  1552.29  1541.88  874.831   68.370   14.462   41.347   12.212 27.02264 18.92827 
1 1 1    1   15    0 o  127.474   7.8543 13393.78  1614.59 15353.60  2140.84 10808.59  2458.79  135.899   9.7865  112.438   13.783 23.46124 16.90413 
1 1 1    1   15    1 o   51.915   9.0965  2286.31  737.395  2692.53  860.761  1165.96  1429.47   56.273   9.7948   41.620   15.634 14.65291 18.44853 
1 1 1    1   15    2 o  123.239   4.9436 12377.19  987.287 11951.02  1365.35 12844.24  1429.32  120.550   7.0195  124.971   7.0869 -4.420830 9.974827 
1 1 1    1   15    3 o  125.512   6.9538 12955.56  1408.84 12668.23  2043.96 13215.63  1944.56  123.014   10.349  125.938   9.6004 -2.924461 14.11662 
1 1 1    1   15    4 f   41.277   9.8674  1471.58  651.071   0.0000   0.0000  1471.58  651.071  ?   ?    41.277   9.8674 0.000000 9.867371 
1 1 1    1   15    5 o   98.987   8.8768  8185.06  1408.81   0.0000   0.0000  8185.06  1408.81  ?   ?    98.987   8.8768 0.000000 8.876802 
1 1 1    1   15    6 o   72.174   10.714  4462.44  1215.10  4462.44  1215.10   0.0000   0.0000   72.174   10.714  ?   ?  0.000000 10.71416 
1 1 1    1   15    7 o   64.420   7.2916  3463.34  747.794  3463.34  747.794   0.0000   0.0000   64.420   7.2916  ?   ?  0.000000 7.291567 
1 1 1    1   15    8 f   70.035   10.069  4170.39  1109.86  3754.30  1263.86  5572.47  2320.03   65.641   12.334   77.576   18.679 -11.93526 22.38355 
1 1 1    1   15    9 o  101.870   11.371  8809.07  1845.19  8809.07  1845.19   0.0000   0.0000  101.870   11.371  ?   ?  0.000000 11.37142 
1 1 1    1   15   10 o  146.671   6.1910 17644.08  1471.51 15951.76  2006.53 19613.38  2164.51  138.262   9.0046  153.493   8.7381 -15.23074 12.54735 
1 1 1    1   15   11 o  119.482   5.7675 11727.55  1116.72 11068.53  1544.14 12450.18  1616.94  114.946   8.3466  121.997   8.2268 -7.051315 11.71950 
1 1 1    1   15   12 o  169.919   8.6941 24247.95  2385.96 22501.74  3475.14 25805.16  3281.68  159.726   13.554  172.797   11.790 -13.07069 17.96390 
1 1 1    1   15   13 o   51.010   9.1918  2259.34  731.869  1945.54  1377.89  2382.66  863.790   46.488   15.553   51.899   10.628 -5.410656 18.83758 
1 1 1    1   15   14 o   34.158   12.243  947.512  860.482  947.512  860.482   0.0000   0.0000   34.158   12.243  ?   ?  0.000000 12.24284 
1 1 1    1   15   15 o   43.078   14.159  1668.67  1143.54  1738.99  1315.22  1450.83  2314.88   44.146   15.190   46.348   19.093 -2.202267 24.39834 
1 1 1    1   16    0 o  109.664   5.2912  9815.51  940.326  9321.19  1258.60 10440.05  1414.69  106.267   7.3538  112.361   7.8181 -6.093948 10.73319 
1 1 1    1   16    1 o  111.368   5.0225 10119.46  906.433  9620.66  1207.34 10763.78  1372.21  108.038   6.9326  114.152   7.4589 -6.114212 10.18310 
1 1 1    1   16    2 o  140.363   6.0934 16138.96  1386.01 14821.96  1717.48 18598.35  2346.99  133.779   7.9581  149.122   9.7660 -15.34268 12.59792 
1 1 1    1   16    3 o   75.399   6.0219  4687.90  729.645  4503.55  1251.44  4782.85  898.090   72.450   11.005   75.832   7.4027 -3.381424 13.26316 
1 1 1    1   16    4 o  148.611   7.6919 18283.41  1846.08 17401.21  2671.47 19089.73  2554.00  143.039   11.626  150.479   10.540 -7.440491 15.69217 
1 1 1    1   16    5 o  116.908   13.390 11813.20  2491.09   0.0000   0.0000 11813.20  2491.09  ?   ?   116.908   13.390 0.000000 13.39037 
1 1 1    1   16    6 o   36.718   14.620  691.045  1305.63   0.0000   0.0000  691.045  1305.63  ?   ?    36.718   14.620 0.000000 14.61998 
1 1 1    1   16    8 o  101.032   7.7527  8475.22  1259.64  8475.22  1259.64   0.0000   0.0000  101.032   7.7527  ?   ?  0.000000 7.752713 
1 1 1    1   16    9 o  123.878   6.3486 12668.53  1270.19 11147.18  1606.45 15206.03  2074.70  115.256   8.6643  134.202   9.6033 -18.94579 12.93419 
1 1 1    1   16   10 o  118.901   5.7363 11625.30  1105.29 11266.86  1499.57 12051.65  1635.48  115.992   8.0271  119.758   8.4821 -3.765327 11.67824 
1 1 1    1   16   11 o  151.361   8.2955 19231.82  2027.01 17443.78  2980.34 20770.81  2765.00  140.421   13.254  155.259   11.062 -14.83807 17.26361 
1 1 1    1   16   12 o   51.741   7.7155  2293.89  627.155  2403.12  920.184  2199.13  857.041   51.547   11.325   49.399   10.990 2.148197 15.78079 
1 1 1    1   16   13 o   52.058   13.638  2543.68  1164.28  2483.49  1317.57  2758.16  2487.10   51.001   14.965   53.478   20.496 -2.477772 25.37825 
1 1 1    1   16   14 o  143.317   9.9974 17677.61  2307.35 16598.52  2860.10 19688.92  3904.73  136.029   13.138  143.648   17.111 -7.619064 21.57277 
1 1 1    1   17    0 o  153.481   6.8498 19354.38  1703.68 18518.05  1926.15 22360.35  3651.71  149.561   7.9760  160.870   14.152 -11.30867 16.24454 
1 1 1    1   17    1 o  182.041   8.7777 27456.46  2589.43 24330.45  3701.27 30453.24  3623.96  168.267   13.692  189.686   11.849 -21.41914 18.10732 
1 1 1    1   17    2 o   98.501   6.7841  7998.13  1076.29  9405.26  1633.29  6918.09  1430.92  105.986   9.6142   90.683   9.8979 15.30240 13.79858 
1 1 1    1   17    3 o  153.967   6.4873 19422.96  1618.62 18115.74  2010.54 21830.82  2728.69  147.909   8.4229  161.488   10.484 -13.57887 13.44816 
1 1 1    1   17    4 o   68.615   10.202  3997.74  1099.81   0.0000   0.0000  3997.74  1099.81  ?   ?    68.615   10.202 0.000000 10.20154 
1 1 1    1   17    5 o  208.124   9.5400 36016.43  3217.55 23301.21  4194.87 54187.38  5014.71  163.001   16.091  253.219   12.221 -90.21753 20.20539 
1 1 1    1   17    6 o   47.065   11.773  1951.13  895.689  2518.70  1020.55   48.069  1868.75   53.451   12.068   37.848   16.427 15.60248 20.38297 
1 1 1    1   17    7 o   64.228   9.4746  3533.10  956.532   0.0000   0.0000  3533.10  956.532  ?   ?    64.228   9.4746 0.000000 9.474646 
1 1 1    1   17    8 o   68.698   9.0488  4021.73  982.873   0.0000   0.0000  4021.73  982.873  ?   ?    68.698   9.0488 0.000000 9.048845 
1 1 1    1   17    9 o   49.135   15.611  2202.76  1397.38  2202.76  1397.38   0.0000   0.0000   49.135   15.611  ?   ?  0.000000 15.61133 
1 1 1    1   17   10 o   42.185   15.071  1538.11  1302.93  1538.11  1302.93   0.0000   0.0000   42.185   15.071  ?   ?  0.000000 15.07091 
1 1 1    1   17   11 o  128.450   6.4192 13732.89  1336.20 13097.42  1707.00 14738.39  2147.21  123.928   8.5521  130.092   10.269 -6.164719 13.36350 
1 1 1    1   17   12 o   94.396   11.544  7857.95  1729.09  7869.89  1963.08  7816.65  3651.91   93.229   13.377   82.049   25.114 11.18046 28.45480 
1 1 1    1   18    0 o   96.489   8.4372  7733.33  1306.00  3921.01  1974.04 10700.87  1741.65   65.807   17.994  113.248   9.5800 -47.44107 20.38520 
1 1 1    1   18    1 o  128.409   6.2006 13498.44  1290.29 17095.18  1667.34  8128.72  2037.25  144.270   7.1317   97.114   13.294 47.15588 15.08630 
1 1 1    1   18    2 o   76.222   10.946  4963.75  1313.31   0.0000   0.0000  4963.75  1313.31  ?   ?    76.222   10.946 0.000000 10.94646 
1 1 1    1   18    3 o   65.982   25.680  3804.50  3948.85   0.0000   0.0000  3804.50  3948.85  ?   ?    65.982   25.680 0.000000 25.68032 
1 1 1    1   18    4 o   92.384   11.495  7373.12  1683.78  7344.23  1843.46  7518.52  4135.88   91.557   12.773   83.091   26.906 8.465919 29.78393 
1 1 1    1   18    5 o   99.575   6.0262  8186.76  967.826  7926.87  1342.83  8467.70  1396.15   97.033   8.6299  100.291   8.6759 -3.258362 12.23704 
1 1 1    1   18    6 o   25.927   11.104   37.610  832.181   45.630  891.533 -16.6806  2319.57   26.823   11.490   40.756   17.978 -13.93385 21.33622 
1 1 1    1   18    7 o   27.234   10.345  478.147  630.081  758.329  1314.09  394.504  717.998   36.432   14.613   27.392   10.862 9.040430 18.20748 
1 1 1    1   18    8 f   38.035   14.683  1063.35  1282.66  1063.35  1282.66   0.0000   0.0000   38.035   14.683  ?   ?  0.000000 14.68253 
1 1 1    1   18    9 o   33.113   12.237  836.328  868.839   0.0000   0.0000  836.328  868.839  ?   ?    33.113   12.237 0.000000 12.23716 
1 1 1    1   18   10 o   32.502   12.501  707.670  927.158  850.174  1005.17 -104.9038  2400.26   34.478   13.074   40.087   17.947 -5.608719 22.20403 
1 1 1    1   19    0 o  114.492   10.121 11116.84  1858.44 12614.65  2351.86  8626.73  3032.46  120.851   12.175   94.576   20.386 26.27528 23.74515 
1 1 1    1   19    1 o   81.809   14.016  5968.82  1791.35  6392.51  2076.48  4735.96  3542.10   83.697   15.891   68.954   24.826 14.74274 29.47633 
1 1 1    1   19    2 o   46.587   20.956 -345.7235  3315.08   0.0000   0.0000 -345.7235  3315.08  ?   ?    46.587   20.956 0.000000 20.95612 
1 1 1    1   19    3 o  159.561   6.6727 21019.68  1725.38 20544.18  2349.61 21576.15  2541.81  156.122   9.3297  159.640   9.8738 -3.518356 13.58435 
1 1 1    1   19    4 o  174.512   7.0711 25273.00  1999.70 23110.08  2670.00 28036.24  3017.86  164.642   10.055  181.154   10.323 -16.51184 14.41084 
1 1 1    1   19    5 o   35.746   11.305  1113.32  733.480  1102.78  1103.29  1121.66  981.885   37.427   13.798   36.926   13.095 0.5010185 19.02223 
1 1 1    1   19    6 o  131.800   8.1192 14710.03  1725.70 14188.02  2632.31 15103.49  2285.32  125.169   13.175  131.394   10.829 -6.225502 17.05455 
1 1 1    1   19    7 f   34.103   10.781  1004.74  667.027  561.999  931.052  1471.60  956.083   31.192   12.369   40.630   12.914 -9.437920 17.88173 
1 1 1    1   19    8 o   40.783   15.403  1291.37  1391.69  2453.46  1636.76 -1741.0890  2644.01   51.057   16.947   36.686   17.269 14.37156 24.19544 
1 1 1    1   20    0 o   50.904   8.9939  2239.75  714.781  2361.80  1111.16  2153.59  933.576   50.881   13.320   48.971   11.884 1.910187 17.85117 
1 1 1    1   20    1 o   58.351   9.3066  2950.01  850.461  2767.87  1265.27  3100.13  1148.64   54.514   14.186   58.474   12.501 -3.960060 18.90786 
1 1 1    1   20    2 o   50.331   10.624  2258.19  839.315  2345.74  1236.82  2183.46  1142.70   50.024   14.448   48.467   13.855 1.557793 20.01750 
1 1 1    1   20    3 o   51.567   11.704  2406.41  955.698  2692.47  1715.42  2277.66  1150.85   52.839   17.341   49.467   13.822 3.371441 22.17538 
1 1 1    1   20    4 o   54.595   11.624  2671.51  996.840  2572.04  1787.95  2716.37  1200.79   52.291   17.716   54.258   13.664 -1.967686 22.37325 
1 1 1    1   20    5 o   66.875   9.5522  3861.89  1005.79  1803.63  1444.58  5798.42  1401.21   45.367   15.902   81.510   10.880 -36.14342 19.26750 
1 1 1    1   21    0 f   40.381   14.022  1362.56  1121.93  1024.06  2167.23  1486.48  1311.31   44.215   18.367   42.386   15.122 1.829674 23.79087 
1 1 1    1   21    1 o   79.147   10.226  5407.04  1280.90  3808.28  2260.52  6163.15  1554.56   62.067   19.870   83.785   11.774 -21.71747 23.09684 
1 1 1    1   21    2 f   56.719   13.228  2936.21  1193.50  6653.12  2107.06  1180.32  1448.22   84.330   16.004   40.470   15.607 43.85961 22.35423 
1 1 1    2  -21    0 o   27.546   13.251 -2179.7490  1738.00 -4120.0981  4272.56 -1795.0129  1902.52   42.442   20.506   30.379   14.404 12.06273 25.05936 
1 1 1    2  -21    1 o   67.731   7.5702  3866.25  816.694  3789.45  1058.39  3979.27  1283.98   66.037   10.220   66.748   12.324 -0.7108841 16.01079 
1 1 1    2  -21    2 o  114.694   12.488 11603.47  2283.66   0.0000   0.0000 11603.47  2283.66  ?   ?   114.694   12.488 0.000000 12.48848 
1 1 1    2  -21    3 o   35.559   14.396  670.599  1288.49   0.0000   0.0000  670.599  1288.49  ?   ?    35.559   14.396 0.000000 14.39628 
1 1 1    2  -21    4 o   45.608   11.968  1869.97  895.662  1869.97  895.662   0.0000   0.0000   45.608   11.968  ?   ?  0.000000 11.96812 
1 1 1    2  -21    5 o   42.114   11.991  1580.90  857.724  1580.90  857.724   0.0000   0.0000   42.114   11.991  ?   ?  0.000000 11.99124 
1 1 1    2  -21    6 o   62.704   9.0079  3363.82  889.040  3288.71  1070.31  3530.98  1596.66   61.147   11.215   61.391   15.917 -0.2438278 19.47057 
1 1 1    2  -21    7 o   45.549   9.7678  1811.31  699.361  1932.41  985.718  1688.56  992.406   46.445   12.722   43.626   13.035 2.819225 18.21439 
1 1 1    2  -21    8 o   75.080   9.7614  4811.17  1159.57  4872.67  3410.89  4803.13  1233.01   69.566   24.432   74.741   10.467 -5.174248 26.57989 
1 1 1    2  -21    9 o   24.776   11.280 -530.0023  995.869 -1865.0160  3815.08 -432.3839  1031.64   45.643   21.242   25.830   11.648 19.81263 24.22595 
1 1 1    2  -21   10 o   35.348   14.466  528.215  1318.13 -1964.1340  3922.76  845.443  1399.50   46.200   21.514   38.318   15.174 7.882271 26.32706 
1 1 1    2  -21   11 o  203.741   27.061 42710.31  8713.62 42710.31  8713.62   0.0000   0.0000  203.741   27.061  ?   ?  0.000000 27.06106 
1 1 1    2  -20    0 o   38.597   10.149  1311.65  643.263  1314.34  792.092  1306.44  1102.40   38.713   11.664   39.733   13.893 -1.020924 18.14021 
1 1 1    2  -20    1 o   39.877   11.669  1396.74  802.096  1396.74  802.096   0.0000   0.0000   39.877   11.669  ?   ?  0.000000 11.66922 
1 1 1    2  -20    2 o   60.004   14.696  3289.21  1417.68   0.0000   0.0000  3289.21  1417.68  ?   ?    60.004   14.696 0.000000 14.69614 
1 1 1    2  -20    3 o   33.843   9.6076  987.599  551.470  816.191  762.264  1175.84  798.813   32.645   11.542   37.198   11.802 -4.553467 16.50737 
1 1 1    2  -20    4 o   27.458   11.445  194.839  845.689   0.0000   0.0000  194.839  845.689  ?   ?    27.458   11.445 0.000000 11.44514 
1 1 1    2  -20    5 o  102.534   8.1552  8778.53  1343.85   0.0000   0.0000  8778.53  1343.85  ?   ?   102.534   8.1552 0.000000 8.155182 
1 1 1    2  -20    6 f  119.007   9.2906 11903.79  1777.54 11903.79  1777.54   0.0000   0.0000  119.007   9.2906  ?   ?  0.000000 9.290610 
1 1 1    2  -20    7 o   92.532   23.702  8656.25  3569.84  8656.25  3569.84   0.0000   0.0000   92.532   23.702  ?   ?  0.000000 23.70177 
1 1 1    2  -20    8 o   37.876   13.522  1113.39  1048.70  1918.45  2758.82  977.415  1133.81   52.760   21.169   37.205   13.933 15.55524 25.34263 
1 1 1    2  -20    9 o  111.576   9.8533 10553.02  1763.29  9571.07  3537.05 10877.76  2034.06   97.496   22.795  112.523   11.308 -15.02675 25.44573 
1 1 1    2  -20   10 o  123.725   11.122 13142.38  2206.14   0.0000   0.0000 13142.38  2206.14  ?   ?   123.725   11.122 0.000000 11.12204 
1 1 1    2  -20   11 o   38.646   13.402  1218.82  1024.80  1070.31  1145.48  1814.28  2293.72   37.958   14.046   49.635   19.499 -11.67708 24.03162 
1 1 1    2  -20   12 o  102.570   6.8076  8713.65  1125.12  8841.07  1635.02  8599.05  1550.65  102.058   10.015  100.821   9.6071 1.237770 13.87791 
1 1 1    2  -20   13 o   71.072   9.9374  4302.92  1113.23  3854.80  1487.52  4873.43  1678.40   65.582   14.392   73.876   14.537 -8.293129 20.45616 
1 1 1    2  -20   14 o  196.779   7.9207 32020.56  2525.81 34923.75  3589.77 29174.07  3554.55  203.403   10.931  185.165   11.909 18.23878 16.16502 
1 1 1    2  -19    0 o   81.776   8.8776  5643.75  1157.56  5643.75  1157.56   0.0000   0.0000   81.776   8.8776  ?   ?  0.000000 8.877610 
1 1 1    2  -19    1 o   60.760   6.9980  3082.50  676.458  3606.64  999.532  2639.56  918.864   64.942   9.8028   55.101   10.676 9.841145 14.49388 
1 1 1    2  -19    2 o   73.006   6.1886  4405.42  725.280  5472.14  1095.27  3572.38  967.899   80.774   8.4947   64.783   9.5020 15.99117 12.74557 
1 1 1    2  -19    3 o   24.953   9.2671  408.536  499.493  687.909  706.430  129.227  706.350   30.781   11.087   24.966   10.438 5.815018 15.22678 
1 1 1    2  -19    4 o  172.540   17.160 26551.84  4734.28 26551.84  4734.28   0.0000   0.0000  172.540   17.160  ?   ?  0.000000 17.15968 
1 1 1    2  -19    5 o   57.969   13.896  2992.44  1288.46  2058.69  2818.37  3239.16  1448.72   54.574   21.559   60.049   14.946 -5.475151 26.23301 
1 1 1    2  -19    6 o   70.186   13.025  4316.44  1426.87   0.0000   0.0000  4316.44  1426.87  ?   ?    70.186   13.025 0.000000 13.02466 
1 1 1    2  -19    7 o  164.042   8.6756 22380.13  2298.08   0.0000   0.0000 22380.13  2298.08  ?   ?   164.042   8.6756 0.000000 8.675611 
1 1 1    2  -19    8 o  118.735   8.9183 11774.66  1703.46 11774.66  1703.46   0.0000   0.0000  118.735   8.9183  ?   ?  0.000000 8.918307 
1 1 1    2  -19    9 o  160.167   11.622 21769.14  2996.12 21769.14  2996.12   0.0000   0.0000  160.167   11.622  ?   ?  0.000000 11.62243 
1 1 1    2  -19   10 o   84.796   11.035  6128.32  1480.45  6128.32  1480.45   0.0000   0.0000   84.796   11.035  ?   ?  0.000000 11.03508 
1 1 1    2  -19   11 o   68.393   10.997  4014.67  1177.49  4052.56  1348.22  3892.83  2417.54   68.139   12.676   64.889   20.525 3.249878 24.12397 
1 1 1    2  -19   12 o  112.318   9.4426 10583.37  1702.74 10161.31  1972.99 11815.25  3370.72  109.240   11.309  113.275   19.038 -4.035225 22.14344 
1 1 1    2  -19   13 o  151.037   10.023 19242.63  2439.40 20847.17  2982.37 15999.23  4240.19  156.006   11.886  129.584   20.903 26.42136 24.04636 
1 1 1    2  -19   14 o  133.594   9.5208 15041.63  2047.69 16120.26  2549.93 13082.96  3436.13  137.076   11.588  118.521   18.494 18.55591 21.82463 
1 1 1    2  -19   15 o  131.581   9.9562 14584.14  2107.25 18438.17  2681.91  8365.83  3406.61  147.232   11.327   91.965   22.936 55.26640 25.58054 
1 1 1    2  -19   16 o  141.484   11.529 16984.52  2620.34 20942.89  3111.23  7324.49  4860.30  156.688   12.353   83.862   29.181 72.82511 31.68793 
1 1 1    2  -18    0 o  148.188   6.6307 17992.53  1592.31 18301.01  2354.42 17732.50  2161.63  148.159   9.8625  146.106   9.1763 2.052841 13.47124 
1 1 1    2  -18    1 o  144.050   6.1987 16973.46  1447.00 18317.47  2162.65 15884.08  1947.03  148.606   9.0231  138.454   8.7224 10.15189 12.54974 
1 1 1    2  -18    2 o   57.272   13.197  2872.68  1199.62   0.0000   0.0000  2872.68  1199.62  ?   ?    57.272   13.197 0.000000 13.19670 
1 1 1    2  -18    3 o   87.122   9.4968  6351.09  1319.08  6327.35  2825.74  6357.71  1491.56   82.599   21.049   86.759   10.846 -4.159676 23.67938 
1 1 1    2  -18    4 o   60.292   8.0723  3040.48  768.913  3743.09  983.761  1937.32  1232.68   66.683   9.3617   47.545   14.597 19.13770 17.34146 
1 1 1    2  -18    5 o  107.313   7.2299  9482.25  1249.97  9403.60  1661.37  9584.84  1897.53  106.173   9.7654  106.750   11.133 -0.5771790 14.80881 
1 1 1    2  -18    6 o  242.015   8.7305 48251.63  3424.04 51168.26  5865.36 46743.81  4217.24  245.063   14.839  237.074   10.977 7.988937 18.45812 
1 1 1    2  -18    8 o   87.095   14.343  6558.29  1953.84   0.0000   0.0000  6558.29  1953.84  ?   ?    87.095   14.343 0.000000 14.34276 
1 1 1    2  -18    9 o  110.293   11.296 10227.94  1990.40 10227.94  1990.40   0.0000   0.0000  110.293   11.296  ?   ?  0.000000 11.29557 
1 1 1    2  -18   10 o   34.429   13.714  571.827  1149.12  571.827  1149.12   0.0000   0.0000   34.429   13.714  ?   ?  0.000000 13.71351 
1 1 1    2  -18   11 o   76.981   12.080  5090.86  1457.42  5090.86  1457.42   0.0000   0.0000   76.981   12.080  ?   ?  0.000000 12.08038 
1 1 1    2  -18   12 o   79.205   15.725  5598.70  1947.21  5982.56  2534.01  5045.20  3042.83   80.157   19.658   72.857   23.025 7.299942 30.27501 
1 1 1    2  -18   13 o   81.736   8.4906  5578.25  1108.22  6169.02  1283.87  3851.47  2194.98   85.726   9.3957   64.806   19.391 20.91985 21.54774 
1 1 1    2  -18   14 o   71.578   11.483  4399.85  1286.90  5078.33  1556.07  2931.49  2289.15   76.444   13.028   58.178   20.039 18.26596 23.90165 
1 1 1    2  -18   15 o   33.943   13.829  478.075  1197.63  420.786  1275.84  902.817  3473.95   34.342   14.164   52.725   22.637 -18.38329 26.70291 
1 1 1    2  -18   16 o  108.303   11.696 10083.26  2020.11 10083.26  2020.11   0.0000   0.0000  108.303   11.696  ?   ?  0.000000 11.69573 
1 1 1    2  -18   17 o   30.726   13.498 -190.0907  1295.09   23.580  1442.53 -1078.0110  2940.62   33.597   14.507   42.407   19.337 -8.809326 24.17358 
1 1 1    2  -18   18 o   56.630   23.674  1616.99  3633.50   0.0000   0.0000  1616.99  3633.50  ?   ?    56.630   23.674 0.000000 23.67419 
1 1 1    2  -17    0 o   69.217   10.446  4092.32  1135.26  2947.28  2151.24  4534.29  1336.52   57.685   19.433   72.455   11.788 -14.77015 22.72869 
1 1 1    2  -17    1 o  115.036   8.2713 10998.87  1531.64 11068.67  2671.38 10964.68  1869.43  112.273   15.062  114.113   10.217 -1.840111 18.20092 
1 1 1    2  -17    2 o  126.748   5.4231 13131.31  1113.90 13850.61  1665.01 12548.56  1498.67  129.285   7.9863  123.185   7.5438 6.100578 10.98589 
1 1 1    2  -17    3 o  196.621   7.2980 31811.54  2325.35 31510.06  3973.99 31968.51  2867.52  192.273   12.828  196.318   9.0134 -4.045303 15.67786 
1 1 1    2  -17    4 o   35.994   9.5889  1114.91  569.361  1350.92  711.627  695.111  949.111   39.532   10.801   33.312   12.687 6.220043 16.66199 
1 1 1    2  -17    5 o   62.146   7.4300  3220.35  733.432  3603.19  941.234  2628.58  1170.22   65.343   9.1389   54.583   13.342 10.75942 16.17193 
1 1 1    2  -17    6 o  163.431   6.9957 21929.15  1852.78 23147.33  2308.25 19722.67  3106.54  167.165   8.5494  152.259   12.706 14.90636 15.31490 
1 1 1    2  -17    7 o  128.980   5.4399 13583.96  1137.02 14173.62  1654.82 13056.63  1564.92  130.989   7.8317  125.739   7.7174 5.250298 10.99519 
1 1 1    2  -17    8 o  133.664   6.5793 14631.87  1425.11 15886.14  2865.20 14219.57  1642.72  136.593   13.105  131.277   7.7562 5.315567 15.22820 
1 1 1    2  -17    9 o  256.542   11.368 54884.27  4726.23   0.0000   0.0000 54884.27  4726.23  ?   ?   256.542   11.368 0.000000 11.36842 
1 1 1    2  -17   10 o  151.045   13.919 19361.79  3368.54   0.0000   0.0000 19361.79  3368.54  ?   ?   151.045   13.919 0.000000 13.91854 
1 1 1    2  -17   11 o   42.054   18.218 -49.4680  2290.17 -49.4680  2290.17   0.0000   0.0000   42.054   18.218  ?   ?  0.000000 18.21831 
1 1 1    2  -17   12 o  175.697   12.621 25906.55  3569.56 25906.55  3569.56   0.0000   0.0000  175.697   12.621  ?   ?  0.000000 12.62112 
1 1 1    2  -17   13 o  124.221   7.4812 12700.33  1498.96 12020.59  2160.72 13330.97  2081.23  119.661   11.276  126.436   10.246 -6.775589 15.23531 
1 1 1    2  -17   14 o  109.055   6.8733  9790.95  1208.48 10115.29  1876.45  9561.08  1579.71  109.652   10.696  107.100   9.1910 2.552734 14.10254 
1 1 1    2  -17   15 o  137.156   7.1237 15491.62  1577.90 15017.62  2462.09 15822.00  2055.51  133.329   11.508  137.860   9.2545 -4.531601 14.76756 
1 1 1    2  -17   16 o   53.654   6.7661  2397.05  575.217  2697.38  701.664  1781.60  1004.46   56.722   7.8433   45.285   13.003 11.43680 15.18565 
1 1 1    2  -17   17 o   97.292   7.6475  7858.26  1196.02  8913.38  1849.75  7100.24  1567.85  102.251   11.355   91.363   10.798 10.88794 15.66976 
1 1 1    2  -17   18 o   71.355   6.6441  4224.90  759.446  4224.90  759.446   0.0000   0.0000   71.355   6.6441  ?   ?  0.000000 6.644115 
1 1 1    2  -17   19 o   35.378   13.468  800.412  1069.39  883.594  1115.61 -141.3521  3753.81   36.517   13.791   51.087   22.685 -14.57000 26.54840 
1 1 1    2  -16    0 f   20.462   7.8691  231.932  367.371  224.653  481.101  242.113  568.964   22.362   8.8838   24.009   9.6203 -1.647547 13.09471 
1 1 1    2  -16    1 o  128.984   10.294 13915.89  2133.72   0.0000   0.0000 13915.89  2133.72  ?   ?   128.984   10.294 0.000000 10.29388 
1 1 1    2  -16    2 o   18.158   7.6382   36.855  381.897   28.670  458.690   55.348  689.465   19.704   8.3340   24.162   10.218 -4.457869 13.18606 
1 1 1    2  -16    3 o   36.088   8.3962  1114.53  481.776  1093.35  587.295  1158.10  842.425   35.769   9.8288   37.579   12.141 -1.810020 15.62049 
1 1 1    2  -16    4 o  185.768   6.2810 28213.74  1890.84 28461.25  2716.88 27981.24  2633.19  185.701   9.0282  184.204   8.8212 1.496399 12.62224 
1 1 1    2  -16    5 o   30.373   11.454  577.420  768.777  488.251  1561.26  605.960  883.281   37.996   15.669   31.925   12.220 6.071209 19.87084 
1 1 1    2  -16    6 o   72.952   5.1520  4359.33  605.159  4770.95  892.455  4008.98  823.364   75.932   7.3446   69.529   7.4222 6.402695 10.44184 
1 1 1    2  -16    7 o   23.589   8.6456  370.572  432.284  423.410  530.867  266.581  744.742   25.673   9.5499   26.939   10.931 -1.266319 14.51541 
1 1 1    2  -16    8 o   70.148   5.7328  4043.72  645.988  4251.99  925.843  3846.15  901.763   71.451   8.1414   67.857   8.3785 3.594086 11.68249 
1 1 1    2  -16    9 o  233.760   10.609 45472.08  4018.66 43478.49  5784.20 47332.31  5587.39  224.376   16.013  235.254   14.730 -10.87828 21.75772 
1 1 1    2  -16   10 o  173.071   13.259 25449.34  3690.44 25449.34  3690.44   0.0000   0.0000  173.071   13.259  ?   ?  0.000000 13.25903 
1 1 1    2  -16   11 o  177.326   12.204 26493.51  3485.59   0.0000   0.0000 26493.51  3485.59  ?   ?   177.326   12.204 0.000000 12.20398 
1 1 1    2  -16   12 o  117.427   7.8116 11366.96  1478.01 11001.98  2451.26 11575.44  1852.68  113.590   13.586  117.939   9.7819 -4.349800 16.74130 
1 1 1    2  -16   13 o   37.007   15.840   62.985  1691.55   62.985  1691.55   0.0000   0.0000   37.007   15.840  ?   ?  0.000000 15.83963 
1 1 1    2  -16   15 o   31.704   7.9929  857.059  410.547  1138.41  439.418 -1075.3680  1151.61   36.595   7.6557   24.712   11.557 11.88270 13.86282 
1 1 1    2  -16   16 o  129.947   6.6373 13869.53  1393.04 12676.47  2168.37 14707.98  1817.79  122.760   11.017  133.274   8.4605 -10.51341 13.89089 
1 1 1    2  -16   17 o   27.792   10.148  529.320  594.783  798.513  952.895  357.496  761.297   34.420   12.796   27.989   11.158 6.430456 16.97774 
1 1 1    2  -16   18 f   21.672   7.7390  332.265  343.537  374.621  383.474  160.101  773.122   22.936   8.1780   26.311   10.953 -3.375162 13.66935 
1 1 1    2  -16   19 o   33.993   12.275  853.422  866.685  1324.59  1260.99  431.575  1193.17   41.265   14.817   33.474   13.739 7.791275 20.20679 
1 1 1    2  -16   20 o   97.360   11.673  8096.30  1804.95  8179.55  1935.81  7542.30  4993.82   97.488   12.544   85.012   29.579 12.47572 32.12922 
1 1 1    2  -16   21 o  120.421   12.458 12382.98  2396.03  8968.75  2567.51 35412.20  6668.14  100.444   16.335  195.961   21.343 -95.51723 26.87675 
1 1 1    2  -15    0 o  267.243   11.283 59516.41  4886.37 57942.79  6885.22 61113.23  6935.81  259.229   16.475  266.579   16.131 -7.349518 23.05766 
1 1 1    2  -15    1 o  201.089   7.7482 33188.87  2524.91 33347.77  3113.96 32883.88  4314.08  200.898   9.5649  197.156   13.586 3.742737 16.61500 
1 1 1    2  -15    2 o  120.362   5.9854 11826.35  1167.45 12521.42  1472.94 10651.89  1914.64  123.393   7.4003  112.879   10.591 10.51395 12.92002 
1 1 1    2  -15    3 o  103.813   4.7511  8772.50  799.281  9325.38  1185.51  8311.75  1082.24  106.546   6.9033  100.610   6.6758 5.936180 9.603167 
1 1 1    2  -15    4 o   80.650   4.8529  5314.15  631.303  5929.42  946.379  4820.85  847.394   84.860   6.9427   76.465   6.9133 8.394600 9.797686 
1 1 1    2  -15    5 o   94.363   7.5155  7340.37  1139.73  7340.37  1139.73   0.0000   0.0000   94.363   7.5155  ?   ?  0.000000 7.515529 
1 1 1    2  -15    6 o   43.510   10.229  1626.69  709.118  1694.82  1439.87  1604.87  814.778   46.234   15.894   43.183   11.455 3.050686 19.59209 
1 1 1    2  -15    7 f  145.530   8.0394 17428.56  1888.63 14720.26  2782.48 19742.29  2571.81  131.969   13.187  154.158   10.355 -22.18901 16.76691 
1 1 1    2  -15    8 o  168.430   8.6702 23381.86  2358.46 20811.10  3461.09 25610.28  3222.41  156.860   13.755  175.230   11.410 -18.36931 17.87129 
1 1 1    2  -15   10 o  120.920   7.4637 12025.02  1455.40 11886.07  2265.37 12122.67  1899.19  118.876   11.920  120.777   9.7877 -1.901588 15.42361 
1 1 1    2  -15   11 o  167.712   8.5676 23205.96  2320.74 22080.63  3434.53 24151.46  3148.18  161.600   13.231  169.901   11.502 -8.301315 17.53162 
1 1 1    2  -15   12 o  170.225   11.718 24312.86  3212.65   0.0000   0.0000 24312.86  3212.65  ?   ?   170.225   11.718 0.000000 11.71757 
1 1 1    2  -15   13 o   97.514   9.2252  7921.86  1440.48   0.0000   0.0000  7921.86  1440.48  ?   ?    97.514   9.2252 0.000000 9.225198 
1 1 1    2  -15   14 o   71.473   7.6324  4235.07  870.338  4235.07  870.338   0.0000   0.0000   71.473   7.6324  ?   ?  0.000000 7.632405 
1 1 1    2  -15   15 o  151.520   10.474 19053.85  2556.13 19053.85  2556.13   0.0000   0.0000  151.520   10.474  ?   ?  0.000000 10.47445 
1 1 1    2  -15   16 o  219.339   9.5474 39626.00  3393.59 38406.68  4725.94 40924.02  4876.10  213.704   13.719  220.629   13.706 -6.924911 19.39230 
1 1 1    2  -15   17 o   60.352   5.3869  2993.62  521.310  3125.31  624.121  2689.72  948.112   61.509   6.3529   55.991   10.841 5.517944 12.56529 
1 1 1    2  -15   18 o   85.505   5.1131  5984.71  705.241  6230.95  881.759  5547.53  1174.91   87.030   6.2946   81.419   9.0584 5.611092 11.03065 
1 1 1    2  -15   19 o  113.809   5.8255 10614.82  1070.79 12963.10  1409.50  7409.79  1646.67  125.509   6.9572   93.554   11.076 31.95498 13.08021 
1 1 1    2  -15   21 o   63.757   25.162  3189.09  3835.94   0.0000   0.0000  3189.09  3835.94  ?   ?    63.757   25.162 0.000000 25.16232 
1 1 1    2  -15   22 o  138.863   8.2710 15979.93  1852.80 14696.45  2780.75 17004.65  2484.67  130.866   13.297  142.133   10.870 -11.26660 17.17447 
1 1 1    2  -14    0 o  152.915   5.2014 19036.32  1288.93 19227.51  1848.20 18855.29  1798.46  153.303   7.4395  151.837   7.3091 1.465790 10.42925 
1 1 1    2  -14    1 o  201.611   6.5761 33171.71  2148.50 32573.69  3059.18 33753.78  3018.12  199.019   9.4854  202.684   9.1889 -3.664993 13.20635 
1 1 1    2  -14    2 o  106.483   5.5233  9256.61  949.826  9375.08  1201.75  9059.43  1550.41  106.928   6.9735  104.637   9.2382 2.291634 11.57471 
1 1 1    2  -14    3 o   81.327   7.3385  5447.07  956.742  5686.09  1712.31  5338.58  1153.62   81.655   13.406   80.173   9.0369 1.481972 16.16714 
1 1 1    2  -14    4 o  252.783   10.614 52679.08  4347.99 56452.59  6227.41 49089.86  6073.44  259.154   14.891  241.172   15.624 17.98218 21.58358 
1 1 1    2  -14    5 o   55.926   14.959  2713.56  1382.15  2713.56  1382.15   0.0000   0.0000   55.926   14.959  ?   ?  0.000000 14.95895 
1 1 1    2  -14    6 f  208.967   7.5766 35705.37  2565.70 35849.09  3156.90 35425.71  4403.55  208.900   9.3254  205.836   13.272 3.063782 16.22087 
1 1 1    2  -14    7 o  113.389   4.8468 10457.80  890.610 10425.32  1275.72 10488.68  1243.91  112.764   7.0159  113.144   6.8160 -0.3802032 9.781702 
1 1 1    2  -14    8 o   37.264   6.9544  1170.37  404.507  1391.94  601.422  987.337  546.615   40.356   9.3754   34.149   9.5203 6.207127 13.36166 
1 1 1    2  -14    9 o  164.444   11.264 22500.62  2983.69 22500.62  2983.69   0.0000   0.0000  164.444   11.264  ?   ?  0.000000 11.26428 
1 1 1    2  -14   10 o  180.184   7.1616 26551.65  2091.12 28271.92  3554.09 25640.82  2586.13  184.046   11.982  176.349   9.0802 7.697403 15.03371 
1 1 1    2  -14   11 o  106.872   4.6094  9290.52  798.286  8913.34  1131.57  9664.22  1126.34  104.239   6.7348  108.615   6.4278 -4.376312 9.309878 
1 1 1    2  -14   12 o  171.690   6.0612 24050.09  1686.40 25235.43  2395.80 22886.01  2374.21  175.306   8.4333  166.619   8.8245 8.686417 12.20622 
1 1 1    2  -14   13 o  130.255   6.9510 13921.01  1461.94 12488.71  2022.50 15488.26  2115.63  122.431   10.289  136.657   9.6146 -14.22564 14.08227 
1 1 1    2  -14   14 o  148.620   8.1418 18210.71  1953.43   0.0000   0.0000 18210.71  1953.43  ?   ?   148.620   8.1418 0.000000 8.141802 
1 1 1    2  -14   15 o  108.128   6.1116  9580.88  1066.51  8720.60  1439.43 10627.96  1588.03  102.528   8.7471  113.265   8.7189 -10.73631 12.35033 
1 1 1    2  -14   16 o  219.662   13.838 40633.50  4900.58 40633.50  4900.58   0.0000   0.0000  219.662   13.838  ?   ?  0.000000 13.83767 
1 1 1    2  -14   17 o  153.833   7.8334 19426.45  1946.33 20618.78  2674.35 18083.75  2838.00  157.687   10.526  147.118   12.009 10.56877 15.96895 
1 1 1    2  -14   18 o  161.769   8.0082 21486.69  2099.35 21845.50  2860.42 21067.76  3090.81  161.842   10.971  158.422   12.131 3.419449 16.35669 
1 1 1    2  -14   19 o  106.255   6.8596  9294.61  1174.84  9781.02  1524.64  8583.62  1843.31  108.487   8.7466  100.657   11.507 7.830826 14.45412 
1 1 1    2  -14   20 o  177.831   6.4046 25892.33  1845.67 28087.24  2490.57 23218.62  2748.83  184.555   8.3276  166.779   10.220 17.77553 13.18317 
1 1 1    2  -14   21 o  117.851   12.003 11895.83  2260.41 11895.83  2260.41   0.0000   0.0000  117.851   12.003  ?   ?  0.000000 12.00338 
1 1 1    2  -14   22 o  122.099   10.866 12595.67  2127.60 13049.74  2427.49 11090.95  4418.99  123.609   12.281  104.947   26.094 18.66133 28.83974 
1 1 1    2  -14   23 o  195.506   7.0892 31415.49  2246.01 31353.20  2894.37 31509.77  3560.92  194.378   9.1886  193.331   11.417 1.047180 14.65497 
1 1 1    2  -13    0 o  244.308   7.3350 48686.49  2903.98 48099.85  4115.09 49268.46  4098.67  241.988   10.494  244.963   10.325 -2.974976 14.72145 
1 1 1    2  -13    1 o  147.388   7.9006 17781.04  1880.14 16068.67  2756.53 19270.65  2571.00  139.055   12.362  152.894   10.439 -13.83939 16.17967 
1 1 1    2  -13    2 o  160.272   8.3902 21036.27  2171.58 17921.10  3182.04 23751.86  2970.96  146.610   13.546  169.743   10.858 -23.13341 17.36062 
1 1 1    2  -13    3 o   52.931   5.4056  2301.03  457.168  2440.80  732.350  2211.78  585.193   54.000   8.6617   51.609   7.1925 2.390457 11.25871 
1 1 1    2  -13    4 o  155.416   5.4513 19636.05  1372.94 19159.28  1963.48 20092.17  1920.48  153.032   7.9448  156.973   7.5497 -3.940689 10.95986 
1 1 1    2  -13    5 o  128.870   5.5780 13503.92  1164.89 13255.13  1951.91 13641.54  1451.77  126.898   9.5621  129.215   6.9588 -2.316910 11.82618 
1 1 1    2  -13    6 o  143.892   10.182 17061.29  2358.97 17061.29  2358.97   0.0000   0.0000  143.892   10.182  ?   ?  0.000000 10.18224 
1 1 1    2  -13    7 o  155.189   7.7094 19656.28  1938.82 22209.09  2715.43 17001.39  2769.19  164.196   10.257  143.105   12.053 21.09102 15.82650 
1 1 1    2  -13    8 o  231.412   10.236 43982.44  3838.45 49538.19  5406.66 38336.48  5450.38  243.928   13.734  213.518   15.865 30.41052 20.98381 
1 1 1    2  -13    9 o  131.784   7.4628 14226.53  1587.20 15672.76  2143.94 12472.61  2361.02  137.851   9.6583  122.263   12.074 15.58786 15.46188 
1 1 1    2  -13   10 o  218.528   9.6238 39240.90  3408.09 39439.57  4774.66 39034.54  4866.18  217.170   13.636  215.876   13.985 1.294357 19.53290 
1 1 1    2  -13   11 o  126.162   10.413 13211.63  2109.97   0.0000   0.0000 13211.63  2109.97  ?   ?   126.162   10.413 0.000000 10.41332 
1 1 1    2  -13   12 o  206.936   9.2169 35210.98  3090.85 34414.54  4307.69 36056.13  4437.44  202.652   13.189  207.405   13.272 -4.752548 18.71091 
1 1 1    2  -13   13 o  146.217   7.7600 17556.18  1832.13 19058.82  2515.97 15859.81  2673.23  151.613   10.301  137.633   12.109 13.98038 15.89788 
1 1 1    2  -13   14 o  124.690   7.3332 12767.54  1475.24 13147.66  1953.95 12263.59  2249.80  125.936   9.6477  120.987   11.618 4.948929 15.10129 
1 1 1    2  -13   15 o  124.038   7.1086 12636.82  1422.93   0.0000   0.0000 12636.82  1422.93  ?   ?   124.038   7.1086 0.000000 7.108645 
1 1 1    2  -13   16 o   51.405   8.7130  2234.12  699.892   0.0000   0.0000  2234.12  699.892  ?   ?    51.405   8.7130 0.000000 8.713006 
1 1 1    2  -13   17 o  189.581   12.295 30080.50  3756.86 30080.50  3756.86   0.0000   0.0000  189.581   12.295  ?   ?  0.000000 12.29486 
1 1 1    2  -13   18 o  107.216   8.7621  9496.45  1509.09  9496.45  1509.09   0.0000   0.0000  107.216   8.7621  ?   ?  0.000000 8.762133 
1 1 1    2  -13   19 o   55.553   7.6062  2575.33  666.767  2759.30  978.442  2415.82  911.061   56.744   11.038   53.033   10.963 3.711201 15.55713 
1 1 1    2  -13   20 o  143.802   6.6224 16941.62  1543.24 16626.87  2482.89 17139.76  1970.00  140.732   10.974  143.899   8.4855 -3.166962 13.87183 
1 1 1    2  -13   21 o   90.827   6.3259  6785.60  925.282  7051.97  996.974  5130.77  2484.95   92.520   6.6948   74.410   20.123 18.11009 21.20777 
1 1 1    2  -13   22 o   31.211   13.142  204.130  1132.39  204.130  1132.39   0.0000   0.0000   31.211   13.142  ?   ?  0.000000 13.14185 
1 1 1    2  -13   23 o  142.004   7.9148 16682.81  1814.12 17948.62  2744.90 15701.11  2417.30  145.555   11.737  136.434   11.028 9.121155 16.10465 
1 1 1    2  -12    0 o  128.787   10.983 13673.42  2270.34 13673.42  2270.34   0.0000   0.0000  128.787   10.983  ?   ?  0.000000 10.98329 
1 1 1    2  -12    1 o  236.811   7.1930 45630.75  2760.36 47827.79  3924.60 43479.82  3883.21  241.970   10.009  230.637   10.390 11.33307 14.42643 
1 1 1    2  -12    2 o  220.232   6.5291 39431.77  2330.19 40010.21  3313.46 38865.77  3277.61  221.471   9.2323  218.275   9.2661 3.195755 13.08036 
1 1 1    2  -12    3 o  141.988   7.1682 16441.95  1644.03 17212.59  2299.85 15636.63  2351.01  144.876   9.8545  137.920   10.600 6.956100 14.47314 
1 1 1    2  -12    4 o  257.067   10.756 54028.29  4480.58 53442.26  6319.79 54620.56  6353.34  254.031   15.425  256.857   15.333 -2.826141 21.74950 
1 1 1    2  -12    5 o  373.966   21.904 118015.10 13216.18 118015.10 13216.18   0.0000   0.0000  373.966   21.904  ?   ?  0.000000 21.90363 
1 1 1    2  -12    6 o  452.851   12.797 168442.41  9391.52 170111.59 13286.67 166775.70 13276.58  452.016   18.139  447.448   18.310 4.567780 25.77339 
1 1 1    2  -12    7 o   68.956   4.6600  3877.81  517.672  4204.63  743.958  3571.02  720.790   71.612   6.4810   65.898   6.8498 5.714241 9.429852 
1 1 1    2  -12    8 o  277.149   9.4385 62778.82  4239.09 61676.75  5181.65 65009.11  7371.31  274.083   11.666  279.186   16.364 -5.102753 20.09698 
1 1 1    2  -12    9 o  120.786   5.0527 11853.33  989.003 11672.48  1396.75 12035.17  1400.58  119.473   7.2486  121.335   7.1547 -1.862137 10.18484 
1 1 1    2  -12   10 o  285.015   9.8383 66574.52  4544.05 64391.75  7904.06 67652.10  5553.56  276.296   17.747  286.538   11.960 -10.24228 21.40084 
1 1 1    2  -12   11 o  180.262   5.9259 26451.61  1731.06 26664.80  2459.67 26242.39  2436.68  180.563   8.4060  179.130   8.3941 1.433563 11.87950 
1 1 1    2  -12   12 o  154.461   6.2073 19442.29  1553.74 20305.49  1870.94 17524.02  2789.08  157.677   7.3221  145.061   11.972 12.61514 14.03324 
1 1 1    2  -12   13 o  164.986   7.8276 22277.56  2092.83 20708.47  2863.76 24076.06  3065.98  157.853   11.269  170.297   11.172 -12.44365 15.86826 
1 1 1    2  -12   14 o  195.460   8.9992 31387.96  2850.50 32238.36  3970.52 30483.50  4094.77  196.458   12.537  190.638   13.339 5.819199 18.30556 
1 1 1    2  -12   15 o   47.319   14.039  1910.29  1154.10   0.0000   0.0000  1910.29  1154.10  ?   ?    47.319   14.039 0.000000 14.03884 
1 1 1    2  -12   16 o   61.988   8.1626  3207.06  800.013   0.0000   0.0000  3207.06  800.013  ?   ?    61.988   8.1626 0.000000 8.162578 
1 1 1    2  -12   17 o   75.454   9.8684  4785.87  1177.75   0.0000   0.0000  4785.87  1177.75  ?   ?    75.454   9.8684 0.000000 9.868423 
1 1 1    2  -12   18 o   92.123   8.2257  7018.24  1215.08  7018.24  1215.08   0.0000   0.0000   92.123   8.2257  ?   ?  0.000000 8.225708 
1 1 1    2  -12   19 o  163.630   7.9421 21927.37  2105.98 21927.37  2105.98   0.0000   0.0000  163.630   7.9421  ?   ?  0.000000 7.942118 
1 1 1    2  -12   20 o   74.616   6.5670  4586.76  785.979  4683.05  1145.77  4501.17  1080.21   74.695   9.6942   73.309   9.3021 1.386108 13.43524 
1 1 1    2  -12   21 o  177.294   6.3937 25731.02  1836.97 26555.27  2484.60 24737.24  2728.19  179.394   8.5466  172.396   9.8060 6.998093 13.00775 
1 1 1    2  -12   22 f   27.174   11.267  192.966  813.487  225.742  886.799   18.966  2043.28   28.452   11.778   39.647   17.192 -11.19485 20.83929 
1 1 1    2  -12   23 o   42.052   10.534  1543.69  716.329  1412.63  1049.07  1658.17  980.489   41.056   13.565   43.569   12.943 -2.512951 18.74905 
1 1 1    2  -12   24 o  119.066   7.5107 11714.19  1441.76 11780.85  1834.01 11606.35  2332.67  118.676   9.6192  116.530   12.551 2.145294 15.81282 
1 1 1    2  -11    0 o  140.341   4.4557 15979.65  1013.34 16004.58  1453.69 15956.09  1413.32  140.352   6.3914  140.149   6.2229 0.2028503 8.920479 
1 1 1    2  -11    1 o  299.606   12.281 73440.10  5962.86 78826.12  8431.72 68051.44  8433.80  308.628   16.923  286.191   18.280 22.43658 24.91124 
1 1 1    2  -11    2 o  460.104   18.253 175133.20 13609.82 199104.80 19248.70 151169.00 19245.70  486.035   24.518  420.554   28.406 65.48053 37.52356 
1 1 1    2  -11    3 o  213.184   7.9318 36968.75  2740.22 36807.71  3372.60 37281.57  4700.44  212.501   9.7937  212.836   13.701 -0.3345642 16.84141 
1 1 1    2  -11    4 o  150.622   5.1796 18413.01  1264.27 18092.32  1796.26 18727.84  1779.76  149.173   7.4306  151.783   7.2357 -2.610794 10.37155 
1 1 1    2  -11    5 o  326.305   9.1911 86731.67  4860.12 91064.50  6883.97 82425.74  6862.56  333.544   12.736  317.171   13.352 16.37369 18.45188 
1 1 1    2  -11    6 o  295.402   8.3646 71024.82  4004.17 72612.14  5671.22 69446.95  5654.32  298.035   11.742  291.416   11.973 6.619171 16.77020 
1 1 1    2  -11    7 o  122.427   4.8946 12163.99  971.061 12171.31  1361.91 12156.42  1384.95  122.173   6.9072  122.084   7.0301 0.8919525E-01 9.855500 
1 1 1    2  -11    8 o  433.214   12.257 153702.41  8604.99 153692.30 12170.35 153712.41 12168.24  430.860   17.431  430.891   17.426 -0.3030396E-01 24.64749 
1 1 1    2  -11    9 o  109.552   5.2678  9746.06  935.207 10300.31  1693.25  9502.76  1121.84  111.965   9.4196  107.927   6.4437 4.038857 11.41275 
1 1 1    2  -11   10 o  332.589   9.6092 90381.02  5179.06 90915.60  7327.75 89847.45  7320.84  332.180   13.613  330.195   13.682 1.984894 19.29991 
1 1 1    2  -11   11 o  117.143   5.4633 11153.40  1037.11 11935.08  1748.82 10729.36  1288.05  120.528   9.0190  114.575   6.9704 5.953369 11.39867 
1 1 1    2  -11   12 o  234.474   7.1717 44820.40  2725.05 45855.81  3832.90 43762.10  3875.04  236.485   10.002  230.925   10.355 5.559967 14.39643 
1 1 1    2  -11   13 o  246.279   10.727 49929.71  4281.02 55575.05  6039.41 44228.44  6069.26  257.779   14.517  228.838   16.477 28.94095 21.95920 
1 1 1    2  -11   14 o  109.651   10.309  9987.98  1810.36   0.0000   0.0000  9987.98  1810.36  ?   ?   109.651   10.309 0.000000 10.30928 
1 1 1    2  -11   15 o  195.778   9.1442 31497.73  2901.12 33284.95  4030.06 29575.38  4179.63  199.678   12.518  187.559   13.849 12.11919 18.66805 
1 1 1    2  -11   16 o  177.053   6.0608 25565.24  1738.95 26977.49  2412.27 24037.37  2509.08  181.389   8.2065  170.757   9.1001 10.63130 12.25397 
1 1 1    2  -11   17 o  146.825   6.1813 17600.94  1470.73 17203.28  2443.18 17826.94  1841.84  143.752   10.562  147.250   7.7459 -3.497498 13.09765 
1 1 1    2  -11   18 o  103.444   9.4797  8909.51  1571.44   0.0000   0.0000  8909.51  1571.44  ?   ?   103.444   9.4797 0.000000 9.479660 
1 1 1    2  -11   19 o   68.786   4.9917  3871.29  552.635  3877.66  651.349  3854.93  1044.12   68.711   5.9071   67.721   9.7991 0.9897995 11.44185 
1 1 1    2  -11   20 o  309.189   19.160 82645.98  9553.01 82645.98  9553.01   0.0000   0.0000  309.189   19.160  ?   ?  0.000000 19.16042 
1 1 1    2  -11   21 o   37.713   7.3287  1205.65  431.756  1029.69  482.422  1913.85  967.815   34.676   8.6217   46.922   12.502 -12.24613 15.18701 
1 1 1    2  -11   22 o  102.715   11.197  8907.89  1833.63  8907.89  1833.63   0.0000   0.0000  102.715   11.197  ?   ?  0.000000 11.19733 
1 1 1    2  -11   23 o  103.900   7.5809  8953.39  1267.62  9508.94  1877.73  8488.20  1718.23  105.732   11.126   99.987   10.774 5.744606 15.48791 
1 1 1    2  -11   24 o   71.086   5.0016  4146.15  572.497  4560.77  951.760  3911.07  716.641   73.867   8.0829   68.730   6.5120 5.137520 10.37973 
1 1 1    2  -10    0 o  137.820   6.5367 15428.40  1459.92 13214.45  2053.73 17689.99  2075.71  126.944   10.066  147.177   8.7423 -20.23323 13.33226 
1 1 1    2  -10    1 o  105.471   4.2659  9022.69  729.126  8046.90  1026.54 10016.16  1035.80   99.335   6.4113  110.928   5.7821 -11.59316 8.633459 
1 1 1    2  -10    2 o  372.405   10.526 113061.30  6352.64 119631.80  8988.51 106504.00  8979.48  382.024   14.519  360.200   15.383 21.82413 21.15308 
1 1 1    2  -10    3 o  170.436   5.5264 23576.29  1526.36 25586.47  2171.97 21614.84  2145.49  177.425   7.5541  163.035   8.1206 14.39017 11.09095 
1 1 1    2  -10    4 o  157.355   6.0690 20102.83  1547.57 21075.80  1901.94 18196.59  2662.18  161.046   7.2877  148.952   11.109 12.09393 13.28600 
1 1 1    2  -10    5 o  273.024   11.397 60828.89  5042.42 58977.54  7146.23 62664.62  7116.00  267.294   16.580  275.726   15.995 -8.431854 23.03727 
1 1 1    2  -10    6 o  126.587   6.8919 13056.52  1408.45 12575.21  2053.21 13484.30  1935.69  123.789   10.330  128.353   9.3710 -4.563797 13.94685 
1 1 1    2  -10    7 o  180.018   11.913 26582.19  3455.75 26582.19  3455.75   0.0000   0.0000  180.018   11.913  ?   ?  0.000000 11.91331 
1 1 1    2  -10    8 o  417.901   16.650 143839.09 11275.50 146433.80 15965.38 141257.00 15926.61  417.597   23.690  409.886   24.083 7.710388 33.78172 
1 1 1    2  -10    9 f  215.426   9.2972 37809.05  3245.68 39027.08  4634.25 36636.36  4547.17  217.883   13.187  211.038   13.365 6.844864 18.77569 
1 1 1    2  -10   10 o  146.585   10.296 17623.37  2430.19   0.0000   0.0000 17623.37  2430.19  ?   ?   146.585   10.296 0.000000 10.29569 
1 1 1    2  -10   11 o  187.767   6.0797 28652.92  1849.95 30016.61  2599.51 27253.58  2633.27  191.928   8.3579  182.813   8.8885 9.114304 12.20085 
1 1 1    2  -10   12 o  267.027   11.466 58507.94  4961.46 65761.80  7003.43 51199.44  7029.76  281.281   15.423  247.100   17.672 34.18066 23.45584 
1 1 1    2  -10   13 o  167.901   5.7012 22926.39  1551.22 23715.67  2163.48 22091.33  2225.34  170.488   7.8307  164.254   8.3883 6.234802 11.47537 
1 1 1    2  -10   14 o   61.079   4.9744  3052.82  488.094  3107.24  537.891  2799.09  1161.52   61.565   5.4477   57.052   12.870 4.512714 13.97504 
1 1 1    2  -10   15 o  155.977   7.1167 19869.00  1798.84 15808.46  2407.20 25003.98  2707.01  138.010   10.851  174.153   9.6292 -36.14319 14.50731 
1 1 1    2  -10   16 o  108.799   5.5132  9664.98  968.855 10345.52  1601.47  9272.11  1216.79  111.906   8.9046  106.288   7.1053 5.618439 11.39201 
1 1 1    2  -10   17 o  127.804   5.0885 13296.41  1053.88 13910.40  1434.95 12577.38  1552.84  130.307   6.8191  123.679   7.7875 6.628105 10.35108 
1 1 1    2  -10   18 o  228.331   10.009 43118.63  3703.52 44103.40  5203.97 42108.00  5271.83  228.248   14.139  222.626   14.695 5.621918 20.39263 
1 1 1    2  -10   19 o   33.375   11.225  874.471  717.777   0.0000   0.0000  874.471  717.777  ?   ?    33.375   11.225 0.000000 11.22511 
1 1 1    2  -10   21 f  117.510   10.663 11520.73  2008.42 11520.73  2008.42   0.0000   0.0000  117.510   10.663  ?   ?  0.000000 10.66301 
1 1 1    2  -10   22 o  210.913   10.038 36977.20  3430.97 31125.33  4918.78 42522.27  4788.10  189.166   16.202  223.742   13.265 -34.57660 20.93947 
1 1 1    2  -10   23 o  239.093   7.4182 47012.72  2874.22 46059.64  4075.51 47955.81  4054.10  234.785   10.712  239.754   10.435 -4.969498 14.95388 
1 1 1    2  -10   24 o  120.382   7.1566 11994.41  1389.84 13120.25  1882.94 10646.81  2060.05  125.011   9.3626  111.511   11.568 13.49936 14.88233 
1 1 1    2  -10   25 o   50.842   8.1497  2185.01  648.777  2260.96  776.135  2008.86  1182.02   51.346   9.6827   47.915   14.206 3.431725 17.19186 
1 1 1    2   -9    0 o   48.014   3.6393  1880.02  281.064  1984.13  400.653  1779.15  394.391   49.187   5.1007   46.520   5.3276 2.666286 7.375624 
1 1 1    2   -9    1 o  172.154   5.5136 24053.47  1538.18 23410.46  2175.73 24696.00  2174.91  169.689   7.9122  174.301   7.6999 -4.612473 11.04044 
1 1 1    2   -9    2 o  191.254   6.0445 29696.25  1873.37 29071.00  2649.62 30321.25  2649.08  189.035   8.6494  193.073   8.4667 -4.038345 12.10363 
1 1 1    2   -9    3 o  136.820   6.7253 15204.20  1491.15 15893.64  2122.10 14531.76  2095.76  139.411   9.4490  133.232   9.7751 6.178955 13.59540 
1 1 1    2   -9    5 o  177.352   8.0096 25569.06  2302.00 25902.49  3275.33 25243.57  3236.05  177.847   11.425  175.559   11.437 2.288010 16.16596 
1 1 1    2   -9    6 o  109.768   5.2624  9776.63  936.095  7413.37  1614.99 10972.34  1148.75   94.784   10.702  116.097   6.1276 -21.31261 12.33171 
1 1 1    2   -9    7 o  123.083   5.4642 12293.95  1089.90 11523.83  1903.99 12669.28  1329.21  118.536   10.005  124.730   6.5995 -6.194389 11.98593 
1 1 1    2   -9    8 o  224.510   7.8174 40973.64  2844.16 43208.13  4945.58 39869.42  3476.59  229.462   13.358  221.272   9.6955 8.189835 16.50555 
1 1 1    2   -9   10 o  124.429   6.1425 12572.99  1238.58 10849.42  1711.07 14470.22  1795.19  115.057   9.2553  133.100   8.3655 -18.04378 12.47563 
1 1 1    2   -9   11 o  107.936   5.6719  9485.60  988.616  7753.79  1357.23 11443.00  1442.93   97.198   8.7090  118.378   7.5612 -21.18002 11.53337 
1 1 1    2   -9   12 o  185.483   7.0075 27981.92  2106.30 31243.24  3623.91 26318.09  2588.42  195.038   11.517  179.677   8.8897 15.36143 14.54863 
1 1 1    2   -9   13 o  124.928   5.5379 12682.40  1121.15 12843.84  1328.35 12282.57  2090.45  125.479   6.5553  122.014   10.680 3.464905 12.53132 
1 1 1    2   -9   14 o  215.465   6.5969 37802.80  2303.44 37122.94  3234.13 38502.71  3281.48  212.986   9.3703  216.916   9.3352 -3.930023 13.22676 
1 1 1    2   -9   15 o  101.109   6.5340  8365.97  1064.86  8169.85  1408.38  8627.72  1627.07   99.504   8.8258  102.029   9.9680 -2.524986 13.31371 
1 1 1    2   -9   16 o   32.316   8.0809  888.355  422.079  1020.17  636.106  784.669  564.167   34.959   10.434   31.156   9.9216 3.802357 14.39825 
1 1 1    2   -9   17 o  300.182   8.5720 73933.45  4169.87 75438.80  5897.42 72428.45  5896.77  301.380   12.075  295.153   12.329 6.227295 17.25691 
1 1 1    2   -9   18 o  197.276   12.916 32654.06  4106.38   0.0000   0.0000 32654.06  4106.38  ?   ?   197.276   12.916 0.000000 12.91615 
1 1 1    2   -9   19 o  165.752   7.9864 22571.62  2145.20 23254.56  3052.09 21904.83  3015.77  166.716   11.365  161.684   11.587 5.032135 16.22999 
1 1 1    2   -9   20 o  221.066   9.7108 40331.96  3478.82   0.0000   0.0000 40331.96  3478.82  ?   ?   221.066   9.7108 0.000000 9.710784 
1 1 1    2   -9   21 o  148.197   7.2006 17955.81  1729.27 16848.77  2438.85 19075.13  2452.33  142.432   10.643  151.799   10.025 -9.366852 14.62146 
1 1 1    2   -9   22 o   34.027   12.657  771.859  932.407  771.859  932.407   0.0000   0.0000   34.027   12.657  ?   ?  0.000000 12.65664 
1 1 1    2   -9   23 o  101.316   5.0295  8370.86  825.766  8802.21  1045.70  7656.23  1345.95  103.528   6.2624   95.899   8.7574 7.628944 10.76613 
1 1 1    2   -9   24 o  100.151   6.4621  8275.11  1043.19  8063.55  1371.04  8565.99  1607.64   98.146   8.7109  100.686   9.9846 -2.540169 13.25032 
1 1 1    2   -9   25 o  154.150   6.3043 19488.18  1574.84 20136.24  2682.80 19147.46  1945.26  154.580   10.777  152.074   7.9208 2.505905 13.37488 
1 1 1    2   -8    0 o  113.762   5.8388 10539.31  1072.79 10539.31  1072.79   0.0000   0.0000  113.762   5.8388  ?   ?  0.000000 5.838833 
1 1 1    2   -8    1 o  175.067   11.338 25169.25  3199.23 25169.25  3199.23   0.0000   0.0000  175.067   11.338  ?   ?  0.000000 11.33766 
1 1 1    2   -8    2 o  239.807   10.071 46938.86  3913.83 48300.62  5539.34 45581.37  5530.64  241.996   14.187  234.941   14.599 7.055893 20.35679 
1 1 1    2   -8    3 o  169.787   6.2655 23421.21  1723.93 22816.06  2979.63 23725.71  2113.60  166.740   11.091  170.775   7.6374 -4.034851 13.46585 
1 1 1    2   -8    4 o  224.067   9.5405 40916.34  3464.23 41274.02  4904.23 40560.14  4894.10  223.986   13.575  222.011   13.670 1.975708 19.26520 
1 1 1    2   -8    5 o  167.414   6.2195 22760.57  1687.35 23322.94  2070.85 21649.63  2910.60  169.380   7.5445  162.507   11.119 6.873596 13.43706 
1 1 1    2   -8    6 o  177.638   5.3821 25607.16  1549.32 27148.39  2195.94 24079.52  2186.23  182.780   7.4137  172.110   7.8385 10.66989 10.78914 
1 1 1    2   -8    7 o  289.502   8.2256 68138.59  3859.02 70621.30  5459.38 65659.32  5455.60  294.265   11.448  283.670   11.868 10.59482 16.48981 
1 1 1    2   -8    8 o  234.391   9.7242 44723.51  3693.62 41552.98  5206.26 47936.55  5241.04  224.869   14.362  241.791   13.429 -16.92195 19.66204 
1 1 1    2   -8    9 o  454.603   12.743 168840.20  9387.52 170031.91 13269.95 167646.30 13281.97  454.340   18.023  451.081   18.170 3.258575 25.59259 
1 1 1    2   -8   10 o  126.806   6.9478 13101.52  1422.30 15902.06  1991.68 10187.04  2031.79  139.521   8.8548  111.162   11.442 28.35915 14.46836 
1 1 1    2   -8   12 o  194.058   6.1892 30589.21  1946.36 31039.36  2735.14 30127.41  2770.35  195.251   8.6443  192.335   8.8883 2.916214 12.39864 
1 1 1    2   -8   13 o  106.880   5.7140  9305.83  986.090  7868.06  1360.41 10897.52  1431.38   97.878   8.6665  115.451   7.6948 -17.57346 11.58955 
1 1 1    2   -8   14 o  272.750   11.388 61040.18  5033.31 61739.46  7100.81 60334.02  7135.66  272.143   16.174  268.885   16.455 3.257477 23.07315 
1 1 1    2   -8   15 o  189.399   8.6062 29322.80  2641.45 27810.93  3758.24 30798.73  3713.31  183.079   12.747  192.979   11.933 -9.899399 17.46054 
1 1 1    2   -8   16 o  211.509   7.8105 36570.48  2677.11 31921.96  4652.75 38871.09  3273.21  194.869   14.845  217.666   9.2796 -22.79709 17.50700 
1 1 1    2   -8   17 o   71.589   5.7644  4202.31  663.071  3980.98  1021.23  4363.62  871.838   68.984   9.3784   72.666   7.5122 -3.682198 12.01609 
1 1 1    2   -8   18 o  304.176   12.595 77081.87  6208.46 75689.17  8754.08 78491.23  8806.34  296.462   18.311  302.151   18.068 -5.688171 25.72458 
1 1 1    2   -8   19 o  122.431   4.5404 12196.73  900.826 12104.46  1280.10 12287.25  1267.91  121.523   6.5241  122.464   6.4111 -0.9406891 9.146923 
1 1 1    2   -8   20 o  281.140   8.2816 65006.09  3773.08 63421.97  5341.62 66583.48  5330.27  275.484   11.965  282.495   11.643 -7.010956 16.69544 
1 1 1    2   -8   21 o  190.714   12.387 30389.38  3807.58   0.0000   0.0000 30389.38  3807.58  ?   ?   190.714   12.387 0.000000 12.38711 
1 1 1    2   -8   22 o   80.746   8.1459  5406.45  1051.33   0.0000   0.0000  5406.45  1051.33  ?   ?    80.746   8.1459 0.000000 8.145948 
1 1 1    2   -8   23 o   98.627   6.3068  7995.91  1002.72  7995.91  1002.72   0.0000   0.0000   98.627   6.3068  ?   ?  0.000000 6.306776 
1 1 1    2   -8   24 o   67.075   8.0044  3765.05  852.867  3765.05  852.867   0.0000   0.0000   67.075   8.0044  ?   ?  0.000000 8.004353 
1 1 1    2   -8   25 o   15.623   6.0488  128.754  218.191  161.756  319.038   99.754  299.068   18.425   7.2614   17.053   6.9246 1.371967 10.03387 
1 1 1    2   -8   26 o   64.872   4.9832  3455.78  519.867  3396.54  784.002  3502.26  694.511   63.714   7.7530   64.968   6.6924 -1.253864 10.24199 
1 1 1    2   -7    0 o  405.157   16.390 136894.41 10761.23 137031.20 15220.21 136757.59 15217.14  398.698   23.663  398.277   23.684 0.4207764 33.47929 
1 1 1    2   -7    1 o  128.532   6.0492 13439.91  1259.98 13439.91  1259.98   0.0000   0.0000  128.532   6.0492  ?   ?  0.000000 6.049183 
1 1 1    2   -7    2 o   62.584   4.6587  3198.55  469.097  3198.55  469.097   0.0000   0.0000   62.584   4.6587  ?   ?  0.000000 4.658714 
1 1 1    2   -7    3 o   50.836   4.8765  2118.29  396.804  2286.06  553.846  1941.36  568.784   52.585   6.6479   48.244   7.5204 4.340168 10.03749 
1 1 1    2   -7    4 o   94.740   5.5588  7318.98  849.703  6995.94  1197.08  7647.00  1206.29   92.286   8.0860   96.563   7.7746 -4.276726 11.21732 
1 1 1    2   -7    5 o  140.766   6.8604 16117.46  1564.96 18569.95  2212.03 13659.86  2214.33  150.606   9.1063  128.803   10.706 21.80266 14.05474 
1 1 1    2   -7    6 o   76.186   5.0922  4732.38  625.066  4117.35  872.961  5379.47  895.419   70.721   7.7437   81.060   6.8816 -10.33840 10.35957 
1 1 1    2   -7    7 o  137.988   6.6836 15467.88  1494.55 14205.23  2107.00 16746.51  2120.30  131.662   9.9487  143.124   9.1903 -11.46159 13.54393 
1 1 1    2   -7    8 o  188.336   8.3597 28842.28  2551.40 29445.83  3604.43 28236.19  3612.03  189.607   11.789  185.607   12.075 4.000351 16.87536 
1 1 1    2   -7    9 o  206.206   6.2705 34519.10  2095.35 33288.05  2953.21 35767.05  2973.43  202.290   9.0087  209.711   8.7495 -7.420547 12.55828 
1 1 1    2   -7   10 o  180.953   5.5241 26572.07  1619.88 24437.50  2278.78 28752.48  2303.12  173.379   8.1105  188.105   7.5554 -14.72610 11.08446 
1 1 1    2   -7   11 o  277.447   11.600 62819.93  5215.40 66884.08  7366.83 58736.18  7384.57  284.929   16.020  266.618   17.183 18.31122 23.49225 
1 1 1    2   -7   12 o  305.354   10.423 76030.90  5157.79 78970.23  6314.33 70137.40  8941.06  310.762   12.538  290.538   19.097 20.22379 22.84498 
1 1 1    2   -7   13 o  251.736   7.0292 51517.93  2867.53 53228.55  4056.72 49809.68  4053.90  255.482   9.7985  247.088   10.124 8.394608 14.08942 
1 1 1    2   -7   14 o  327.709   9.4195 87668.66  5002.31 88086.68  7075.40 87250.88  7073.28  327.268   13.341  325.690   13.402 1.578308 18.91007 
1 1 1    2   -7   15 o  169.649   7.9507 23476.63  2185.81 22205.83  3113.84 24711.14  3069.05  163.933   11.800  173.192   10.992 -9.259399 16.12664 
1 1 1    2   -7   16 f  273.485   9.4062 61313.21  4168.74 58915.71  7239.93 62502.34  5098.81  264.155   17.003  275.367   11.426 -11.21173 20.48585 
1 1 1    2   -7   17 o  186.855   5.8211 28443.45  1762.64 27635.58  2496.66 29246.27  2488.85  183.651   8.3890  188.992   8.1265 -5.340881 11.67968 
1 1 1    2   -7   18 o   63.861   5.8277  3351.15  596.453  4103.71  798.403  2400.72  897.247   70.514   7.0828   52.975   10.818 17.53887 12.93000 
1 1 1    2   -7   19 o  185.548   5.9371 28087.91  1785.19 27775.35  2531.15 28397.27  2518.19  183.856   8.4954  185.945   8.3570 -2.088730 11.91683 
1 1 1    2   -7   20 o  166.619   5.6912 22659.72  1536.69 22318.00  2181.11 22996.53  2165.40  164.723   8.1709  167.263   7.9888 -2.540192 11.42735 
1 1 1    2   -7   21 o   41.426   12.389  1450.88  896.169  1450.88  896.169   0.0000   0.0000   41.426   12.389  ?   ?  0.000000 12.38937 
1 1 1    2   -7   22 o  128.806   6.9787 13604.79  1451.27   0.0000   0.0000 13604.79  1451.27  ?   ?   128.806   6.9787 0.000000 6.978739 
1 1 1    2   -7   23 o   36.438   11.775  1092.14  792.359   0.0000   0.0000  1092.14  792.359  ?   ?    36.438   11.775 0.000000 11.77453 
1 1 1    2   -7   24 o  152.243   10.718 19474.33  2627.45 19474.33  2627.45   0.0000   0.0000  152.243   10.718  ?   ?  0.000000 10.71820 
1 1 1    2   -7   25 o   30.907   8.6036  819.199  446.772  819.199  446.772   0.0000   0.0000   30.907   8.6036  ?   ?  0.000000 8.603590 
1 1 1    2   -7   26 o   43.457   8.8984  1621.64  605.565  1621.64  605.565   0.0000   0.0000   43.457   8.8984  ?   ?  0.000000 8.898414 
1 1 1    2   -6    0 o  555.835   22.705 266118.81 20451.10   0.0000   0.0000 266118.81 20451.10  ?   ?   555.835   22.705 0.000000 22.70464 
1 1 1    2   -6    1 o  302.436   18.033 77242.77  8798.06   0.0000   0.0000 77242.77  8798.06  ?   ?   302.436   18.033 0.000000 18.03337 
1 1 1    2   -6    3 o  116.172   8.7776 11098.75  1640.26 11098.75  1640.26   0.0000   0.0000  116.172   8.7776  ?   ?  0.000000 8.777561 
1 1 1    2   -6    4 o  136.976   6.6072 15281.13  1466.62 16639.26  2078.27 13933.80  2069.98  142.332   9.0574  130.019   9.8987 12.31320 13.41720 
1 1 1    2   -6    5 o  148.619   5.7377 17962.83  1381.88 18412.25  2396.51 17738.98  1691.38  149.598   9.9420  147.549   7.0737 2.049393 12.20171 
1 1 1    2   -6    6 o  319.208   10.605 83459.70  5485.94 83456.10  9499.23 83461.49  6719.84  315.156   18.683  318.341   13.026 -3.184692 22.77568 
1 1 1    2   -6    7 o  240.131   10.072 47087.11  3919.46 46042.00  5538.07 48135.91  5547.84  236.035   14.550  241.458   14.241 -5.423462 20.35942 
1 1 1    2   -6    8 o  226.643   9.5969 41852.21  3524.77 40767.76  4978.98 42941.73  4990.60  222.602   13.871  228.563   13.534 -5.960709 19.38002 
1 1 1    2   -6    9 o  235.978   14.239 45745.64  5419.58   0.0000   0.0000 45745.64  5419.58  ?   ?   235.978   14.239 0.000000 14.23890 
1 1 1    2   -6   10 o  211.044   6.1376 36154.78  2099.06 35300.16  2968.10 37009.89  2968.94  208.334   8.7915  213.338   8.5877 -5.003876 12.28978 
1 1 1    2   -6   11 o  462.435   18.576 176312.80 13920.68 189320.09 19681.84 163292.41 19691.78  474.857   25.672  439.599   27.785 35.25882 37.82957 
1 1 1    2   -6   12 o  100.358   4.6943  8170.58  763.445  7859.31  932.260  8804.35  1330.25   98.219   5.8843  103.757   7.9725 -5.538475 9.908812 
1 1 1    2   -6   13 o  121.183   6.6396 11966.89  1298.93 10455.89  1861.62 13400.41  1813.26  112.768   10.301  127.998   8.7951 -15.23021 13.54476 
1 1 1    2   -6   14 o  139.549   5.0136 15808.55  1133.79 14996.85  1603.32 16620.47  1603.52  135.580   7.3246  142.967   6.9213 -7.386719 10.07736 
1 1 1    2   -6   15 o  398.433   23.600 135918.00 15169.69 135918.00 15169.69   0.0000   0.0000  398.433   23.600  ?   ?  0.000000 23.59963 
1 1 1    2   -6   16 o   22.973   6.5953  439.511  258.421  318.677  304.583  750.000  488.242   20.953   7.3042   30.195   9.1706 -9.241995 11.72398 
1 1 1    2   -6   17 o  135.942   7.0738 15127.08  1552.96 17028.08  2175.64 13152.42  2217.38  143.717   9.3933  125.810   10.986 17.90661 14.45445 
1 1 1    2   -6   18 o  200.027   8.9779 32873.78  2910.19 34394.61  4096.03 31323.49  4135.51  202.930   12.517  193.258   13.286 9.671494 18.25303 
1 1 1    2   -6   19 o   21.605   6.8158  376.177  266.722  314.512  311.444  545.838  516.596   20.940   7.3803   27.227   9.5113 -6.286787 12.03884 
1 1 1    2   -6   20 o  114.132   6.2740 10678.27  1155.95 10729.93  1628.89 10625.86  1640.70  113.746   8.9080  113.157   9.0223 0.5897980 12.67894 
1 1 1    2   -6   21 o  189.949   8.6800 29698.46  2671.86 30133.28  3856.49 29297.07  3705.20  189.306   12.644  186.829   12.307 2.477402 17.64442 
1 1 1    2   -6   22 o  141.672   5.0796 16339.54  1166.19 17038.28  1682.02 15692.74  1618.31  144.329   7.1915  138.320   7.2449 6.009201 10.20818 
1 1 1    2   -6   23 o   41.337   12.085  1466.19  860.692   0.0000   0.0000  1466.19  860.692  ?   ?    41.337   12.085 0.000000 12.08549 
1 1 1    2   -6   24 o  135.997   7.3743 15251.93  1619.13   0.0000   0.0000 15251.93  1619.13  ?   ?   135.997   7.3743 0.000000 7.374332 
1 1 1    2   -6   25 o  105.271   6.6207  9163.51  1123.70  9163.51  1123.70   0.0000   0.0000  105.271   6.6207  ?   ?  0.000000 6.620660 
1 1 1    2   -6   26 o  137.557   12.872 16255.42  2836.03 16255.42  2836.03   0.0000   0.0000  137.557   12.872  ?   ?  0.000000 12.87212 
1 1 1    2   -5    0 o  161.971   7.3788 21362.22  1936.78 20193.08  2737.14 22534.57  2740.90  156.666   10.848  165.667   10.260 -9.000565 14.93131 
1 1 1    2   -5    1 o   84.131   5.2371  5771.16  710.469   0.0000   0.0000  5771.16  710.469  ?   ?    84.131   5.2371 0.000000 5.237099 
1 1 1    2   -5    2 o  179.094   8.0252 26140.90  2329.12   0.0000   0.0000 26140.90  2329.12  ?   ?   179.094   8.0252 0.000000 8.025156 
1 1 1    2   -5    3 o   73.796   7.2880  4477.90  860.178  4477.90  860.178   0.0000   0.0000   73.796   7.2880  ?   ?  0.000000 7.288002 
1 1 1    2   -5    4 o   79.818   7.4211  5237.50  948.903  5237.50  948.903   0.0000   0.0000   79.818   7.4211  ?   ?  0.000000 7.421072 
1 1 1    2   -5    5 o   74.218   4.1555  4486.18  497.781  5437.81  862.765  4011.32  609.448   81.452   6.5929   70.034   5.4120 11.41831 8.529704 
1 1 1    2   -5    6 o  163.280   7.2818 21733.86  1926.77 19977.05  2717.50 23509.83  2732.28  155.605   10.845  169.076   10.017 -13.47128 14.76280 
1 1 1    2   -5    7 o  118.213   8.7775 11471.29  1669.47 11471.29  1669.47   0.0000   0.0000  118.213   8.7775  ?   ?  0.000000 8.777457 
1 1 1    2   -5    8 o  327.685   13.015 88134.28  6911.00 95275.70  9779.29 81009.36  9767.99  338.336   17.900  311.146   19.470 27.19022 26.44814 
1 1 1    2   -5    9 o  255.490   8.3724 53105.74  3466.41 57061.84  6011.47 51135.05  4242.84  263.483   14.131  250.420   10.455 13.06279 17.57788 
1 1 1    2   -5   10 o  562.589   15.689 259566.80 14303.45 262302.91 20228.74 256831.09 20227.53  562.175   22.204  556.138   22.444 6.037781 31.57186 
1 1 1    2   -5   11 o  177.083   7.3747 25476.65  2116.30 19969.51  2981.45 31069.16  3004.47  156.004   11.883  195.384   9.4891 -39.38051 15.20661 
1 1 1    2   -5   12 f  137.094   4.7617 15246.87  1057.88 14538.79  1496.31 15954.47  1495.81  133.604   6.9349  140.162   6.5855 -6.558014 9.563579 
1 1 1    2   -5   13 o  192.816   6.1878 30191.41  1933.47 29341.46  2734.71 31040.90  2733.97  189.857   8.8885  195.303   8.6383 -5.445740 12.39457 
1 1 1    2   -5   14 o  293.951   9.9395 70486.96  4734.74 64508.45  5799.08 82440.99  8200.12  280.600   12.753  315.803   16.076 -35.20291 20.52047 
1 1 1    2   -5   15 o   68.104   5.1391  3788.27  562.994  4876.62  847.113  2927.22  753.476   77.118   6.8497   59.405   8.0329 17.71304 10.55676 
1 1 1    2   -5   16 o  218.366   6.6778 38833.07  2363.04 38222.63  3343.22 39442.52  3340.48  216.072   9.5479  219.530   9.3898 -3.458054 13.39150 
1 1 1    2   -5   17 o  208.877   9.0936 35775.24  3078.09 35088.66  4336.05 36472.71  4370.32  205.172   13.110  209.263   12.951 -4.090683 18.42812 
1 1 1    2   -5   18 o  180.375   5.9642 26523.82  1743.36 25727.63  2470.66 27313.38  2460.34  177.063   8.6105  182.515   8.3184 -5.451981 11.97237 
1 1 1    2   -5   19 o  222.775   6.8552 40562.93  2474.83 41703.09  3509.54 39435.18  3490.40  224.941   9.6278  218.653   9.8506 6.288467 13.77422 
1 1 1    2   -5   20 o  167.715   7.7667 23092.62  2110.90 24759.98  3054.44 21568.20  2920.57  172.217   11.002  160.560   11.297 11.65710 15.76898 
1 1 1    2   -5   21 o   76.149   5.0795  4746.42  623.220  5067.12  1219.73  4633.12  725.001   77.637   9.9217   75.078   6.0093 2.559021 11.59969 
1 1 1    2   -5   22 o   78.985   6.8003  5134.94  861.924  3820.35  1431.18  5883.10  1079.69   66.375   13.757   84.346   7.9945 -17.97108 15.91154 
1 1 1    2   -5   23 o   78.494   6.1786  5069.75  779.572  5272.15  1006.47  4766.21  1232.53   79.679   7.8988   75.039   10.417 4.639503 13.07279 
1 1 1    2   -5   24 o   43.177   6.4195  1559.91  435.502  2242.65  1154.59  1446.67  470.236   50.454   13.747   41.368   7.2803 9.085896 15.55594 
1 1 1    2   -5   26 o  128.307   12.388 14119.29  2543.83 14119.29  2543.83   0.0000   0.0000  128.307   12.388  ?   ?  0.000000 12.38847 
1 1 1    2   -4    0 o  235.144   6.9433 44950.70  2645.78 45679.50  3741.77 44221.96  3741.63  236.661   9.7565  232.829   9.9167 3.831421 13.91152 
1 1 1    2   -4    1 o  442.808   12.301 160515.09  8827.22 158934.09 12483.47 162096.09 12483.66  438.297   17.576  442.726   17.400 -4.429382 24.73186 
1 1 1    2   -4    2 f  136.586   9.4945 15282.95  2088.46   0.0000   0.0000 15282.95  2088.46  ?   ?   136.586   9.4945 0.000000 9.494506 
1 1 1    2   -4    3 f  213.924   13.131 37691.21  4530.09   0.0000   0.0000 37691.21  4530.09  ?   ?   213.924   13.131 0.000000 13.13096 
1 1 1    2   -4    4 o  241.813   14.576 48384.10  5685.06   0.0000   0.0000 48384.10  5685.06  ?   ?   241.813   14.576 0.000000 14.57585 
1 1 1    2   -4    5 o   97.968   8.0063  7877.35  1259.97  7877.35  1259.97   0.0000   0.0000   97.968   8.0063  ?   ?  0.000000 8.006251 
1 1 1    2   -4    6 o  237.698   10.068 46313.71  3877.97 46313.71  3877.97   0.0000   0.0000  237.698   10.068  ?   ?  0.000000 10.06754 
1 1 1    2   -4    7 o  155.965   5.8620 19787.13  1481.59 20533.80  2564.48 19413.05  1815.17  157.970   10.070  154.323   7.2582 3.647141 12.41330 
1 1 1    2   -4    9 o  367.020   10.073 109902.10  5991.10 111197.40  8473.50 108607.30  8471.88  367.923   14.212  363.554   14.380 4.369110 20.21770 
1 1 1    2   -4   10 f  311.569   10.301 79096.79  5201.23 80848.43  9005.26 78219.94  6371.42  312.782   17.840  309.388   12.708 3.393585 21.90365 
1 1 1    2   -4   11 o  196.780   8.6414 31489.90  2755.62 36069.52  3895.98 26905.29  3898.10  210.002   11.492  180.950   13.389 29.05263 17.64407 
1 1 1    2   -4   12 o  237.565   7.0694 45847.13  2721.59 46334.08  3850.64 45361.05  3847.17  238.520   9.9621  235.991   10.060 2.529648 14.15783 
1 1 1    2   -4   13 o  262.627   7.5071 56064.74  3194.99 55527.49  4518.74 56601.83  4518.06  260.940   10.686  263.468   10.582 -2.528687 15.03904 
1 1 1    2   -4   14 o   40.336   5.5378  1345.55  352.427  1905.05  575.489  1009.81  445.798   47.801   7.6900   34.540   8.1041 13.26121 11.17196 
1 1 1    2   -4   15 o  163.931   6.1650 21844.20  1637.78 22910.14  2859.29 21323.71  1998.01  167.033   10.618  161.831   7.6187 5.202774 13.06888 
1 1 1    2   -4   16 o  327.577   10.832 88068.13  5750.08 83783.01  9947.06 90218.69  7046.76  314.443   19.619  330.554   13.155 -16.11066 23.62086 
1 1 1    2   -4   17 o  216.849   9.4904 38585.11  3335.01 40058.84  4702.05 37093.24  4730.92  219.261   13.296  210.672   13.936 8.588150 19.26148 
1 1 1    2   -4   18 o  164.715   5.4680 22096.41  1459.54 21564.29  2069.37 22623.16  2058.88  162.276   7.8691  166.263   7.6415 -3.986328 10.96888 
1 1 1    2   -4   19 o   86.292   3.9090  6050.64  546.631  6114.02  782.452  5990.22  763.984   86.432   5.6168   85.561   5.5397 0.8711166 7.889042 
1 1 1    2   -4   20 o  153.389   7.7140 19358.48  1911.35 18508.48  2767.41 20133.78  2643.01  148.562   11.587  155.419   10.556 -6.856964 15.67443 
1 1 1    2   -4   21 o  208.758   6.4748 35657.82  2190.42 35393.00  3108.32 35919.07  3087.23  206.929   9.2693  208.520   9.1362 -1.590805 13.01500 
1 1 1    2   -4   23 o   55.563   6.8059  2566.29  600.000  3471.14  1160.57  2236.23  700.939   63.477   11.714   51.382   8.7304 12.09503 14.60937 
1 1 1    2   -4   24 o  113.022   6.3345 10499.62  1155.52  9672.52  1620.34 11355.54  1648.33  107.545   9.3916  116.809   8.7719 -9.264366 12.85101 
1 1 1    2   -4   25 o  100.256   7.0250  8337.67  1134.12  8039.35  1864.58  8512.85  1428.81   96.230   12.233  100.633   8.8515 -4.403740 15.09976 
1 1 1    2   -4   26 o   73.281   6.5562  4448.37  770.349   0.0000   0.0000  4448.37  770.349  ?   ?    73.281   6.5562 0.000000 6.556171 
1 1 1    2   -3    0 o  111.860   4.1214 10148.98  747.092 10001.10  1056.53 10296.87  1056.57  110.826   5.9041  112.466   5.8171 -1.639374 8.288361 
1 1 1    2   -3    1 o  532.918   20.921 236146.50 18067.71 254124.50 25552.32 218170.50 25550.89  545.806   28.993  503.371   31.481 42.43484 42.79794 
1 1 1    2   -3    4 o  148.912   10.030 18173.89  2406.40   0.0000   0.0000 18173.89  2406.40  ?   ?   148.912   10.030 0.000000 10.03045 
1 1 1    2   -3    5 f  100.716   8.0779  8315.62  1307.33   0.0000   0.0000  8315.62  1307.33  ?   ?   100.716   8.0779 0.000000 8.077894 
1 1 1    2   -3    6 o  129.550   5.8550 13647.39  1229.19 13647.39  1229.19   0.0000   0.0000  129.550   5.8550  ?   ?  0.000000 5.855005 
1 1 1    2   -3    7 o  150.560   10.167 18675.41  2466.17 18675.41  2466.17   0.0000   0.0000  150.560   10.167  ?   ?  0.000000 10.16740 
1 1 1    2   -3    8 o   37.964   4.4218  1186.02  266.941  1542.25  384.713  855.263  370.700   43.195   5.6299   31.769   7.3470 11.42560 9.255980 
1 1 1    2   -3    9 o  554.485   15.346 253697.09 13789.07 248311.30 19500.97 259082.59 19500.41  543.283   22.150  555.383   21.667 -12.10034 30.98505 
1 1 1    2   -3   10 o  138.208   6.2933 15512.08  1409.52 12003.09  1984.60 19083.68  2002.23  120.929   10.223  152.970   8.1060 -32.04111 13.04664 
1 1 1    2   -3   11 o  250.097   7.3320 50815.98  2971.56 49843.46  4203.09 51787.88  4201.76  247.349   10.486  252.154   10.283 -4.804688 14.68631 
1 1 1    2   -3   12 o  657.135   18.113 355795.09 19288.54 353579.09 27279.21 358010.69 27277.02  649.466   25.919  653.665   25.750 -4.198914 36.53609 
1 1 1    2   -3   13 o  344.878   14.038 97436.88  7845.40 92911.60 11103.95 101947.70 11086.20  334.085   20.611  350.448   19.600 -16.36365 28.44187 
1 1 1    2   -3   14 o  131.456   6.8370 14082.08  1451.45 12491.83  2068.08 15625.77  2037.58  123.297   10.449  138.197   9.1501 -14.89983 13.88882 
1 1 1    2   -3   15 o  246.849   7.2620 49587.20  2904.97 47930.54  4108.52 51243.41  4107.97  242.128   10.471  250.429   10.122 -8.301163 14.56383 
1 1 1    2   -3   16 o   82.644   5.4702  5576.22  728.467  5107.54  989.686  6130.37  1076.15   78.748   7.8604   86.357   7.7732 -7.608963 11.05484 
1 1 1    2   -3   17 o  136.118   4.8381 15062.00  1067.19 14636.69  1512.69 15483.46  1505.82  133.763   7.0027  137.797   6.7434 -4.033173 9.721704 
1 1 1    2   -3   18 o  310.545   10.400 79603.92  5233.60 84052.59  9103.67 77407.85  6396.23  312.959   18.027  304.690   12.954 8.268829 22.19841 
1 1 1    2   -3   19 o  130.204   6.6620 13887.48  1400.97 15638.11  2054.27 12365.30  1915.55  137.510   9.2729  122.065   9.7656 15.44436 13.46669 
1 1 1    2   -3   20 o   73.895   4.9263  4467.60  586.540  4703.57  1127.45  4380.04  686.798   74.883   9.5049   73.017   5.8535 1.865677 11.16273 
1 1 1    2   -3   21 o  100.881   6.0064  8346.21  977.476  8195.41  1369.22  8502.94  1395.89   99.342   8.5897  101.201   8.5928 -1.858643 12.14985 
1 1 1    2   -3   22 o   85.892   6.2430  6054.17  863.026  7146.25  1170.31  4752.33  1277.76   93.040   7.8349   75.016   10.824 18.02430 13.36219 
1 1 1    2   -3   23 o   15.758   6.2668  105.686  239.630  110.122  333.506  100.952  344.538   18.023   7.3146   18.141   7.4068 -0.1175499 10.40982 
1 1 1    2   -3   24 o   39.190   7.8947  1310.48  484.048  1310.48  484.048   0.0000   0.0000   39.190   7.8947  ?   ?  0.000000 7.894715 
1 1 1    2   -3   25 o  102.930   9.0595  8926.53  1495.73   0.0000   0.0000  8926.53  1495.73  ?   ?   102.930   9.0595 0.000000 9.059454 
1 1 1    2   -3   26 o   65.657   6.4197  3575.40  674.315  3040.96  1554.44  3699.28  748.400   57.748   16.038   66.644   7.0361 -8.895588 17.51397 
1 1 1    2   -2    0 o  322.191   9.0755 84526.63  4738.51 86163.77  6701.36 82889.59  6701.17  324.522   12.743  318.235   12.994 6.286743 18.19958 
1 1 1    2   -2    1 o  190.065   11.921 29632.03  3653.15 29632.03  3653.15   0.0000   0.0000  190.065   11.921  ?   ?  0.000000 11.92102 
1 1 1    2   -2    4 o  214.325   13.116 37765.70  4533.62 37765.70  4533.62   0.0000   0.0000  214.325   13.116  ?   ?  0.000000 13.11631 
1 1 1    2   -2    5 o  137.887   9.5570 15582.60  2122.34   0.0000   0.0000 15582.60  2122.34  ?   ?   137.887   9.5570 0.000000 9.556996 
1 1 1    2   -2    6 o   57.726   6.8255  2749.15  626.148   0.0000   0.0000  2749.15  626.148  ?   ?    57.726   6.8255 0.000000 6.825506 
1 1 1    2   -2    8 o  179.648   11.552 26648.19  3345.20 26648.19  3345.20   0.0000   0.0000  179.648   11.552  ?   ?  0.000000 11.55190 
1 1 1    2   -2    9 o   99.443   8.1295  8109.90  1298.60   0.0000   0.0000  8109.90  1298.60  ?   ?    99.443   8.1295 0.000000 8.129460 
1 1 1    2   -2   11 o  134.936   6.7108 14786.37  1467.44 12765.02  2077.77 16798.01  2072.77  124.755   10.371  143.418   8.9634 -18.66345 13.70803 
1 1 1    2   -2   12 o  191.843   6.7476 29890.91  2097.74 31594.90  2572.01 26505.27  3625.44  197.138   8.0510  179.711   12.527 17.42651 14.89124 
1 1 1    2   -2   13 o  256.298   10.723 53570.20  4453.64 52836.77  6309.65 54298.41  6287.21  253.209   15.451  256.775   15.177 -3.565460 21.65797 
1 1 1    2   -2   14 o  124.950   5.1948 12672.56  1051.87 12756.23  1289.24 12505.97  1819.15  125.145   6.3784  123.565   9.1499 1.579903 11.15366 
1 1 1    2   -2   15 o  384.241   22.543 125035.30 13975.70   0.0000   0.0000 125035.30 13975.70  ?   ?   384.241   22.543 0.000000 22.54343 
1 1 1    2   -2   16 o  287.118   17.178 69186.39  7955.88 69186.39  7955.88   0.0000   0.0000  287.118   17.178  ?   ?  0.000000 17.17787 
1 1 1    2   -2   17 o  190.225   6.9269 29521.29  2135.31 29169.56  3684.12 29699.23  2620.32  187.379   12.199  190.471   8.4892 -3.092651 14.86228 
1 1 1    2   -2   18 o   66.880   3.9897  3647.33  430.443  3686.61  620.312  3610.86  597.788   67.012   5.7684   66.338   5.6133 0.6739349 8.048851 
1 1 1    2   -2   19 o   57.598   7.9118  2769.59  718.972   0.0000   0.0000  2769.59  718.972  ?   ?    57.598   7.9118 0.000000 7.911809 
1 1 1    2   -2   20 o  222.419   6.6737 40491.02  2405.43 40198.82  3409.96 40780.43  3393.68  220.458   9.5448  222.102   9.4289 -1.643661 13.41667 
1 1 1    2   -2   21 o  111.367   6.1582 10172.77  1107.08  8955.44  1514.34 11570.27  1622.54  103.710   9.1025  118.158   8.5312 -14.44791 12.47545 
1 1 1    2   -2   22 o   18.502   6.8629  216.332  273.772   76.960  376.086  373.442  399.302   18.543   7.6726   23.193   8.3370 -4.649948 11.33027 
1 1 1    2   -2   23 o   69.869   5.4004  4009.15  606.716  5344.65  1300.08  3637.31  685.998   79.496   10.336   66.332   6.4640 13.16476 12.19102 
1 1 1    2   -2   24 o   69.917   6.8316  4052.93  764.145  4636.00  1358.39  3782.99  924.253   73.302   11.839   67.047   8.7125 6.255432 14.69913 
1 1 1    2   -2   25 o   70.984   4.7199  4138.43  539.839  3949.03  777.779  4314.49  749.879   68.754   7.0821   72.062   6.4911 -3.308167 9.606817 
1 1 1    2   -2   26 o   70.653   7.2431  4161.09  817.585  4180.23  1030.13  4128.52  1343.95   70.202   9.2827   68.559   12.559 1.642464 15.61749 
1 1 1    2   -1    0 o  150.015   4.9849 18261.64  1211.85 18161.91  1713.80 18361.37  1713.82  149.492   7.0744  150.313   7.0358 -0.8210754 9.977429 
1 1 1    2   -1    1 o  604.512   23.312 305709.59 22837.24 265679.59 32294.71 345749.69 32298.76  550.312   36.419  634.812   31.397 -84.50024 48.08432 
1 1 1    2   -1    2 o  254.308   10.532 52747.93  4340.30 50921.86  6137.62 54574.59  6138.60  248.509   15.315  257.450   14.775 -8.941528 21.28077 
1 1 1    2   -1    3 o  113.512   8.5416 10544.07  1559.71   0.0000   0.0000 10544.07  1559.71  ?   ?   113.512   8.5416 0.000000 8.541617 
1 1 1    2   -1    4 o   93.366   3.8311  7069.61  579.656  7370.78  819.874  6768.61  819.641   95.144   5.3391   91.140   5.5764 4.003349 7.720228 
1 1 1    2   -1    5 o  158.138   5.1515 20301.18  1320.15 20753.21  1867.11 19849.27  1866.85  159.743   7.2126  156.212   7.3746 3.530853 10.31533 
1 1 1    2   -1    7 o   28.723   4.6972  687.568  211.081   0.0000   0.0000  687.568  211.081  ?   ?    28.723   4.6972 0.000000 4.697180 
1 1 1    2   -1    8 o   76.955   5.0992  4833.71  632.314  4513.25  890.511  5159.57  897.990   74.019   7.5289   79.263   7.0651 -5.244736 10.32474 
1 1 1    2   -1    9 o  129.558   9.2542 13768.16  1930.16 13768.16  1930.16   0.0000   0.0000  129.558   9.2542  ?   ?  0.000000 9.254227 
1 1 1    2   -1   10 o  134.631   6.1602 14719.98  1343.98 14719.98  1343.98   0.0000   0.0000  134.631   6.1602  ?   ?  0.000000 6.160157 
1 1 1    2   -1   11 o  372.665   10.196 113123.50  6157.38 114540.40  8708.62 111707.20  8707.10  374.023   14.368  369.319   14.548 4.703156 20.44735 
1 1 1    2   -1   12 o   53.911   4.6876  2375.48  405.451  3257.75  592.980  1600.87  555.629   63.080   5.8681   43.674   8.1504 19.40565 10.04309 
1 1 1    2   -1   13 o  313.600   10.391 80180.70  5280.85 79178.42  9154.77 80680.52  6464.85  309.104   18.359  314.098   12.701 -4.993866 22.32385 
1 1 1    2   -1   14 o  468.183   13.180 179676.41  9999.54 180640.20 14143.02 178713.00 14139.94  466.721   18.699  464.168   18.798 2.552582 26.51492 
1 1 1    2   -1   15 o  400.861   16.157 133131.59 10495.46 133394.59 14834.02 132868.00 14851.64  396.064   23.213  395.215   23.292 0.8491821 32.88441 
1 1 1    2   -1   16 o   79.281   3.8197  5101.36  490.740  5245.67  707.740  4967.73  681.051   80.138   5.4827   77.983   5.4230 2.154999 7.711617 
1 1 1    2   -1   17 o  208.837   7.4552 35631.38  2523.03 35458.29  3095.47 35973.98  4354.90  207.885   9.1885  207.724   13.003 0.1610107 15.92152 
1 1 1    2   -1   18 o  113.350   6.6779 10531.31  1221.22  8866.83  1773.15 12033.33  1684.40  102.989   10.784  120.736   8.6666 -17.74726 13.83507 
1 1 1    2   -1   19 o   92.396   4.1623  6941.31  623.217  7006.17  894.113  6880.02  869.142   92.464   5.9995   91.644   5.8834 0.8200226 8.402877 
1 1 1    2   -1   20 o  277.936   11.525 64575.55  5190.94 60262.48  7313.68 68953.91  7368.83  263.090   17.250  282.676   16.153 -19.58603 23.63233 
1 1 1    2   -1   21 o  138.105   6.9928 15678.71  1559.90 14984.34  2161.08 16434.03  2253.93  133.994   10.025  140.379   9.9728 -6.384964 14.14066 
1 1 1    2   -1   22 o   15.789   7.7650 -1434.5790  694.657   0.0000   0.0000 -1434.5790  694.657  ?   ?    15.789   7.7650 0.000000 7.765031 
1 1 1    2   -1   23 o   97.133   6.5202  7770.92  1020.37  9051.15  1639.24  6961.12  1303.73  103.832   9.8605   91.250   8.9311 12.58240 13.30386 
1 1 1    2   -1   24 o   86.523   5.5579  6149.10  775.170  6709.00  1568.64  5968.20  891.649   88.663   11.165   85.018   6.5215 3.644394 12.93025 
1 1 1    2   -1   25 o  235.431   10.692 47178.41  4079.05 49609.04  5725.63 44673.33  5812.65  235.553   15.079  221.781   16.287 13.77205 22.19541 
1 1 1    2   -1   26 o   84.216   8.8785  5972.66  1193.43  6453.77  1849.25  5629.27  1562.32   85.425   13.831   80.330   12.401 5.095497 18.57635 
1 1 1    2    0    0 o  286.113   7.8478 66572.93  3638.67 66401.24  5145.69 66744.64  5146.01  285.214   11.133  285.956   11.105 -0.7419128 15.72466 
1 1 1    2    0    1 f  210.281   6.2996 35913.08  2146.69 34801.40  3035.49 37025.34  3036.28  206.739   9.0604  213.274   8.7851 -6.534592 12.62022 
1 1 1    2    0    2 o   71.708   3.4574  4169.39  401.771  3969.18  567.831  4370.10  568.550   69.755   5.0577   73.231   4.8178 -3.476906 6.985066 
1 1 1    2    0    3 o  241.775   8.2504 47556.19  3232.54 47266.70  3959.26 48134.97  5598.28  240.789   10.147  241.847   14.348 -1.057190 17.57359 
1 1 1    2    0    4 o  119.916   4.9720 11669.54  966.187 12264.81  1674.45 11372.43  1182.99  122.465   8.4897  118.168   6.1993 4.297768 10.51222 
1 1 1    2    0    5 o  168.843   7.6685 23198.79  2098.22 22688.05  2968.52 23708.71  2966.14  166.227   11.084  169.992   10.824 -3.764969 15.49186 
1 1 1    2    0    6 o  146.867   4.8561 17516.23  1155.77 17788.19  1634.67 17244.37  1634.34  147.844   6.8229  145.556   6.9287 2.287415 9.724183 
1 1 1    2    0    7 o  120.754   4.3935 11841.87  859.750 12541.96  1216.28 11142.71  1215.46  124.146   6.0456  116.807   6.4462 7.339523 8.837601 
1 1 1    2    0    8 o  235.436   14.357 46109.40  5451.57   0.0000   0.0000 46109.40  5451.57  ?   ?   235.436   14.357 0.000000 14.35734 
1 1 1    2    0    9 f  124.730   6.2286 12645.73  1258.98   0.0000   0.0000 12645.73  1258.98  ?   ?   124.730   6.2286 0.000000 6.228617 
1 1 1    2    0   10 o  187.779   8.4131 28689.02  2560.12 28689.02  2560.12   0.0000   0.0000  187.779   8.4131  ?   ?  0.000000 8.413114 
1 1 1    2    0   11 o  107.257   8.5064  9414.10  1466.39  9414.10  1466.39   0.0000   0.0000  107.257   8.5064  ?   ?  0.000000 8.506374 
1 1 1    2    0   12 o  439.615   17.581 159207.59 12524.99 152644.91 17717.19 165764.20 17708.85  425.751   25.801  444.429   24.686 -18.67767 35.70827 
1 1 1    2    0   13 o  486.209   13.565 193654.70 10688.41 187407.80 15114.93 199902.91 15116.45  475.486   19.616  491.433   18.981 -15.94763 27.29628 
1 1 1    2    0   14 o  282.695   11.595 65367.50  5311.88 63902.03  7501.66 66841.18  7522.65  277.620   16.753  284.083   16.411 -6.463165 23.45134 
1 1 1    2    0   15 f  351.887   9.9858 101257.60  5694.35 102710.40  8055.48 99806.66  8050.58  352.806   14.090  347.694   14.288 5.111908 20.06658 
1 1 1    2    0   16 o  105.176   4.1871  8982.44  713.658  9342.72  1017.71  8633.87  1001.03  106.992   5.8924  102.822   6.0341 4.169968 8.433938 
1 1 1    2    0   17 o   60.376   5.8583  2997.31  565.975  2646.13  870.329  3254.65  745.020   55.902   9.9731   62.665   7.4845 -6.763206 12.46917 
1 1 1    2    0   18 o  192.943   7.0313 30450.59  2198.48 31275.23  3842.92 30049.40  2680.44  193.300   12.332  191.206   8.6507 2.094193 15.06385 
1 1 1    2    0   19 o  136.542   5.6692 15208.25  1254.42 15912.82  2152.44 14845.87  1543.66  138.476   9.6522  134.467   7.1093 4.009491 11.98776 
1 1 1    2    0   20 o  151.824   7.2905 18928.36  1793.70 17808.34  2498.71 20119.15  2576.43  145.817   10.648  155.190   10.303 -9.372772 14.81674 
1 1 1    2    0   21 o   73.115   4.2321  4364.44  499.290  4293.20  719.231  4430.71  693.667   72.199   6.2076   73.414   5.8800 -1.215179 8.550365 
1 1 1    2    0   22 o   87.358   5.4058  6245.63  761.516  8540.61  1615.66  5590.18  863.441  101.128   9.9894   82.436   6.5165 18.69198 11.92700 
1 1 1    2    0   23 o   35.685   13.829  766.402  1141.37  766.402  1141.37   0.0000   0.0000   35.685   13.829  ?   ?  0.000000 13.82925 
1 1 1    2    0   24 o  223.431   9.9020 41802.03  3585.28 41802.03  3585.28   0.0000   0.0000  223.431   9.9020  ?   ?  0.000000 9.902020 
1 1 1    2    0   25 f  215.026   14.823 41338.12  5133.63   0.0000   0.0000 41338.12  5133.63  ?   ?   215.026   14.823 0.000000 14.82308 
1 1 1    2    0   26 o   62.649   7.1168  3281.15  709.710  5969.57  1996.99  2892.51  759.277   80.969   15.787   58.461   8.2433 22.50780 17.80935 
1 1 1    2    1    0 o  442.164   12.102 159800.70  8671.34 157745.09 12262.73 161856.50 12263.52  437.334   17.303  443.097   17.079 -5.762665 24.31210 
1 1 1    2    1    1 o  309.881   8.8054 78167.13  4421.83 77178.33  6253.17 79156.07  6253.64  307.182   12.562  311.130   12.403 -3.947418 17.65322 
1 1 1    2    1    2 o  200.083   6.0726 32509.01  1968.97 34346.48  2784.99 30672.70  2784.11  205.458   8.3646  194.110   8.8508 11.34715 12.17796 
1 1 1    2    1    3 o  156.012   7.0939 19780.99  1793.50 22539.43  2538.31 17030.88  2534.48  166.075   9.4708  144.059   10.938 22.01631 14.46867 
1 1 1    2    1    4 o  220.252   9.3611 39536.35  3341.21 40093.51  4726.54 38979.82  4723.84  220.768   13.273  217.622   13.461 3.145813 18.90431 
1 1 1    2    1    5 o  120.257   4.3243 11735.51  842.728 12422.60  1192.25 11049.46  1191.34  123.645   5.9503  116.418   6.3387 7.226936 8.693951 
1 1 1    2    1    6 o  186.275   5.7719 28213.98  1742.32 27976.26  2463.84 28451.77  2464.18  185.155   8.2115  186.733   8.1432 -1.577896 11.56463 
1 1 1    2    1    7 o   76.462   5.1748  4774.25  637.432  4926.82  898.680  4619.78  904.276   77.396   7.2497   74.875   7.5559 2.521202 10.47137 
1 1 1    2    1    8 o  165.869   5.2341 22355.98  1406.91 22299.48  1989.90 22412.45  1989.44  165.421   7.4231  165.843   7.4025 -0.4210663 10.48327 
1 1 1    2    1    9 o  126.886   6.4484 13118.82  1321.58   0.0000   0.0000 13118.82  1321.58  ?   ?   126.886   6.4484 0.000000 6.448411 
1 1 1    2    1   10 o  142.328   9.8146 16578.37  2249.85   0.0000   0.0000 16578.37  2249.85  ?   ?   142.328   9.8146 0.000000 9.814553 
1 1 1    2    1   11 o  226.370   13.795 42083.84  5036.34 42083.84  5036.34   0.0000   0.0000  226.370   13.795  ?   ?  0.000000 13.79489 
1 1 1    2    1   12 o  206.118   8.5969 34566.95  2871.53 34566.95  2871.53   0.0000   0.0000  206.118   8.5969  ?   ?  0.000000 8.596881 
1 1 1    2    1   13 o  370.538   14.913 112817.30  8954.82 113324.10 12655.50 112309.20 12672.57  368.154   21.304  366.427   21.435 1.727631 30.22070 
1 1 1    2    1   14 o  174.193   6.4238 24663.43  1813.35 24227.22  2223.67 25529.33  3132.98  172.501   7.9547  176.353   11.018 -3.851837 13.58941 
1 1 1    2    1   15 o  194.189   6.0309 30668.52  1897.85 30328.01  2684.70 31008.65  2683.24  192.739   8.5955  194.907   8.4952 -2.167770 12.08519 
1 1 1    2    1   16 o   77.877   5.7011  4961.59  714.491  4813.08  1054.33  5087.71  971.618   76.208   8.6928   78.556   7.7326 -2.347801 11.63438 
1 1 1    2    1   17 o   64.527   5.7742  3419.81  597.411  3225.39  918.405  3562.42  786.567   61.941   9.4486   65.566   7.5401 -3.624920 12.08843 
1 1 1    2    1   18 o  139.072   5.0003 15750.17  1126.91 15786.30  1599.55 15714.56  1587.90  138.692   7.1411  138.385   7.1047 0.3070068 10.07333 
1 1 1    2    1   19 o  157.365   7.4469 20315.81  1899.08 19318.77  2653.19 21363.25  2719.43  152.057   10.838  160.063   10.543 -8.005661 15.12032 
1 1 1    2    1   20 o  133.480   4.8939 14530.00  1058.59 14500.77  1503.88 14558.70  1490.37  132.718   7.0173  133.007   6.9386 -0.2886963 9.868495 
1 1 1    2    1   21 o  148.562   5.9868 18029.91  1441.32 17361.81  2460.73 18378.83  1778.30  144.175   10.607  149.689   7.3309 -5.513535 12.89353 
1 1 1    2    1   22 o  219.497   10.028 39978.93  3566.99 37922.87  5131.96 41900.55  4961.34  210.163   15.170  221.974   13.862 -11.81143 20.54976 
1 1 1    2    1   23 f   86.311   5.4575  6119.71  759.402  5951.65  902.869  6526.08  1404.01   84.840   6.6194   87.764   10.053 -2.924072 12.03663 
1 1 1    2    1   24 o  171.268   8.1567 24374.99  2263.84 23171.68  3126.36 25701.45  3282.44  164.399   11.814  173.216   11.763 -8.817047 16.67163 
1 1 1    2    1   25 o   39.332   6.4698  1308.09  398.039  1291.26  580.110  1323.06  547.159   38.446   9.3917   39.010   8.8575 -0.5640984 12.90968 
1 1 1    2    2    0 o  432.887   16.917 154434.09 11867.46 171567.50 16786.77 137315.59 16779.49  452.547   22.965  402.979   25.830 49.56796 34.56327 
1 1 1    2    2    1 o  116.940   5.9752 11132.91  1128.54 12975.65  1599.94  9308.20  1592.09  126.071   7.8707  106.504   9.3183 19.56623 12.19747 
1 1 1    2    2    3 o  243.124   10.111 48214.20  3983.57 51456.00  5635.33 44976.33  5631.91  250.039   13.963  233.441   14.966 16.59821 20.46878 
1 1 1    2    2    4 o  225.627   6.7467 41390.57  2466.81 41913.52  3488.79 40867.72  3488.40  226.666   9.4980  223.801   9.6185 2.865067 13.51770 
1 1 1    2    2    5 o  115.722   6.1180 10919.48  1143.24 11409.30  1615.92 10428.61  1617.65  117.958   8.5106  112.677   8.9323 5.280556 12.33765 
1 1 1    2    2    6 o  113.341   6.0257 10482.89  1102.78 10042.23  1556.88 10926.61  1562.26  110.486   8.7674  115.342   8.4162 -4.856056 12.15323 
1 1 1    2    2    7 o  120.657   4.3980 11822.81  859.934 11483.64  1215.92 12162.21  1216.34  118.601   6.3495  122.089   6.1678 -3.488220 8.852024 
1 1 1    2    2    8 o   82.505   3.6931  5522.35  493.773  5812.31  699.242  5233.94  697.363   84.441   5.1344   80.085   5.4050 4.355400 7.454933 
1 1 1    2    2    9 o   93.480   5.5092  7118.81  830.883  7565.44  1182.21  6682.86  1168.01   96.147   7.6509   90.274   8.0692 5.873291 11.11971 
1 1 1    2    2   10 o  198.624   12.393 32348.59  3969.11   0.0000   0.0000 32348.59  3969.11  ?   ?   198.624   12.393 0.000000 12.39308 
1 1 1    2    2   11 o  355.807   14.355 103726.40  8277.03   0.0000   0.0000 103726.40  8277.03  ?   ?   355.807   14.355 0.000000 14.35500 
1 1 1    2    2   12 o   25.714   7.0584  554.047  303.063  517.066  378.793  619.826  505.189   25.497   8.1309   28.355   9.4154 -2.858311 12.44033 
1 1 1    2    2   13 o  213.863   9.0782 37268.79  3146.22 37268.79  3146.22   0.0000   0.0000  213.863   9.0782  ?   ?  0.000000 9.078165 
1 1 1    2    2   14 o  258.431   8.8068 54477.58  3688.26 51263.04  4516.63 60911.32  6389.80  250.192   11.140  271.327   14.586 -21.13481 18.35349 
1 1 1    2    2   15 o   77.092   4.5574  4843.90  566.821  4703.47  701.969  5107.01  960.868   75.828   5.7555   78.765   7.6232 -2.936935 9.551942 
1 1 1    2    2   16 o  118.495   6.5880 11486.26  1260.05 10171.89  1805.17 12735.19  1759.66  110.736   10.173  124.345   8.7892 -13.60894 13.44412 
1 1 1    2    2   17 o  151.775   5.2915 18764.33  1301.47 17810.96  1839.61 19719.64  1841.49  147.231   7.7374  155.216   7.3211 -7.985275 10.65206 
1 1 1    2    2   18 o   96.606   5.9924  7647.96  933.506  7526.33  1282.74  7784.89  1361.10   95.320   8.3897   96.860   8.7664 -1.539734 12.13412 
1 1 1    2    2   19 o  152.022   5.2341 18852.52  1289.45 19059.24  1829.90 18648.64  1817.27  152.339   7.4124  150.681   7.4422 1.657990 10.50385 
1 1 1    2    2   20 f  212.190   9.3515 37359.32  3215.59   0.0000   0.0000 37359.32  3215.59  ?   ?   212.190   9.3515 0.000000 9.351496 
1 1 1    2    2   21 o   87.155   6.2563  6239.63  877.739  7714.64  1401.96  5288.74  1125.65   96.286   9.0926   79.627   8.8744 16.65948 12.70556 
1 1 1    2    2   22 o  152.028   6.2180 18931.20  1531.90 18914.43  2610.31 18940.02  1891.97  149.986   10.812  151.431   7.7356 -1.444611 13.29438 
1 1 1    2    2   23 o   55.418   9.1009  2618.70  788.932  2618.70  788.932   0.0000   0.0000   55.418   9.1009  ?   ?  0.000000 9.100879 
1 1 1    2    2   24 o   37.070   6.5970  1167.64  381.780  1174.85  560.343  1161.39  521.576   36.659   9.3905   36.502   8.8982 0.1569366 12.93673 
1 1 1    2    2   25 o   17.287   7.4072  -8.2231  370.625 -83.5176  515.491   72.347  533.246   19.623   8.5703   21.454   9.0251 -1.831129 12.44598 
1 1 1    2    3    0 o  166.041   10.867 22592.84  2907.77   0.0000   0.0000 22592.84  2907.77  ?   ?   166.041   10.867 0.000000 10.86651 
1 1 1    2    3    1 o  216.480   7.4690 38105.79  2620.21 39436.56  4539.16 37440.77  3208.80  219.111   12.840  214.383   9.2363 4.728134 15.81668 
1 1 1    2    3    2 o  524.404   14.495 226020.20 12318.12 226555.09 17420.46 225485.30 17420.45  521.261   20.623  519.993   20.673 1.267883 29.20066 
1 1 1    2    3    3 o  239.725   6.9941 46741.01  2717.07 44688.96  3841.41 48795.42  3843.62  233.917   10.134  244.510   9.7004 -10.59212 14.02822 
1 1 1    2    3    4 o  158.629   7.2631 20490.24  1867.07 18256.82  2637.09 22735.04  2643.80  148.864   11.010  166.465   9.8443 -17.60062 14.76893 
1 1 1    2    3    5 o   58.909   4.8949  2839.04  463.051  2694.10  652.979  2985.66  656.745   57.042   7.2260   60.153   6.8599 -3.111347 9.963639 
1 1 1    2    3    6 o  230.351   6.8813 43240.90  2568.73 43516.57  3633.13 42965.36  3632.34  230.428   9.7295  228.948   9.7903 1.480331 13.80261 
1 1 1    2    3    7 o  347.804   9.6735 98945.61  5452.26 100909.80  7711.06 96981.83  7710.27  349.635   13.610  342.633   13.886 7.002045 19.44345 
1 1 1    2    3    8 o  113.086   5.9367 10416.89  1084.15 11626.94  1539.92  9227.69  1526.60  119.246   8.0154  106.035   8.9683 13.21078 12.02818 
1 1 1    2    3    9 o  109.513   6.0221  9766.86  1064.62  9206.91  1510.44 10319.71  1500.82  105.994   8.8752  112.333   8.3034 -6.338455 12.15383 
1 1 1    2    3   10 o  317.296   9.0232 81931.18  4639.62 82431.13  6561.52 81431.27  6561.31  317.575   12.750  315.626   12.828 1.948761 18.08636 
1 1 1    2    3   11 o  201.971   12.655 33485.08  4121.17   0.0000   0.0000 33485.08  4121.17  ?   ?   201.971   12.655 0.000000 12.65530 
1 1 1    2    3   12 o  336.717   13.417 92933.61  7320.93   0.0000   0.0000 92933.61  7320.93  ?   ?   336.717   13.417 0.000000 13.41667 
1 1 1    2    3   13 o   88.597   5.6307  6401.17  804.221  4917.75  1109.53  8043.21  1167.35   77.146   9.0468   99.162   7.3161 -22.01633 11.63484 
1 1 1    2    3   14 o  227.884   9.8097 42488.95  3622.66 42488.95  3622.66   0.0000   0.0000  227.884   9.8097  ?   ?  0.000000 9.809737 
1 1 1    2    3   15 o  172.786   8.0184 24397.92  2245.18 22903.12  3186.78 25871.12  3163.68  166.157   11.914  176.911   11.091 -10.75409 16.27788 
1 1 1    2    3   16 o   75.341   4.0177  4625.08  488.756  4637.25  690.122  4612.84  692.293   75.228   5.7034   75.023   5.7378 0.2046890 8.090161 
1 1 1    2    3   17 o   70.704   5.7973  4105.44  658.393  4447.57  889.584  3691.02  979.049   73.272   7.6026   66.274   9.3778 6.997322 12.07236 
1 1 1    2    3   18 o  138.844   5.8671 15741.57  1320.10 14725.36  2314.62 16231.48  1607.10  132.643   10.863  140.570   7.0777 -7.926590 12.96557 
1 1 1    2    3   19 o  189.726   6.1294 29465.66  1884.52 28309.57  2662.92 30625.58  2667.32  184.935   8.8855  192.501   8.5504 -7.566559 12.33132 
1 1 1    2    3   20 o  203.507   9.1114 34285.74  3004.84 35038.06  4298.09 33566.52  4202.48  203.053   13.132  198.734   13.123 4.319122 18.56527 
1 1 1    2    3   21 o  115.999   5.4929 10979.20  1032.55 11808.31  1896.71 10629.98  1230.94  118.980   9.9278  113.754   6.7072 5.226433 11.98117 
1 1 1    2    3   22 o   91.203   6.7303  6877.62  987.689  6958.72  1283.11  6759.67  1547.29   91.106   8.8004   88.974   10.963 2.131767 14.05845 
1 1 1    2    3   23 o   90.034   6.7170  6711.76  972.976  6305.12  1264.34  7302.30  1523.64   86.454   9.1642   92.637   10.325 -6.182594 13.80544 
1 1 1    2    3   24 o   23.099   9.2918  234.020  533.041  493.564  1528.14  198.066  568.765   36.485   15.309   23.270   9.5107 13.21479 18.02312 
1 1 1    2    3   25 o   86.987   8.2523  6358.24  1149.35  9467.98  2337.23  5366.37  1319.99  102.959   14.402   78.938   10.585 24.02045 17.87406 
1 1 1    2    4    0 o  197.694   6.8030 31774.07  2179.46 35412.58  3779.43 29961.30  2667.70  207.804   11.265  191.782   8.5837 16.02199 14.16285 
1 1 1    2    4    1 o  113.277   6.1122 10457.36  1117.86 10932.80  1577.81  9978.18  1583.99  115.530   8.4870  110.274   8.9409 5.255760 12.32756 
1 1 1    2    4    2 o  186.018   7.9842 28193.40  2406.82 23352.16  3396.58 33075.80  3410.99  168.164   12.554  200.807   10.519 -32.64336 16.37844 
1 1 1    2    4    3 o   90.988   5.5062  6753.47  808.056  6464.79  1139.75  7045.23  1145.80   88.674   8.0183   92.649   7.7013 -3.975548 11.11771 
1 1 1    2    4    4 o  216.525   6.3086 38169.28  2213.60 37350.05  3129.45 38989.61  3131.55  213.654   9.0386  218.337   8.8507 -4.682709 12.65030 
1 1 1    2    4    5 o  310.045   8.9299 78644.47  4486.72 78968.68  6345.53 78320.34  6344.83  309.185   12.665  307.889   12.717 1.296051 17.94728 
1 1 1    2    4    6 f   93.537   3.8470  7100.04  583.132  7119.62  825.331  7080.52  824.017   93.434   5.4748   93.175   5.4815 0.2588959 7.747252 
1 1 1    2    4    7 o  122.494   5.8277 12189.55  1156.83 15722.47  1646.65  8746.55  1625.56  138.819   7.3459  103.053   9.8540 35.76580 12.29080 
1 1 1    2    4    8 o   90.071   5.2352  6606.33  760.851  8207.61  1087.06  5068.57  1065.28  100.288   6.7278   78.468   8.5141 21.81940 10.85140 
1 1 1    2    4    9 o  196.341   6.0678 31297.65  1930.64 30916.95  2729.64 31678.74  2731.03  194.945   8.6405  197.341   8.5399 -2.396240 12.14860 
1 1 1    2    4   10 o  294.970   11.899 71066.92  5687.65 65949.42  8034.94 76206.41  8052.19  282.279   17.654  303.935   16.409 -21.65622 24.10221 
1 1 1    2    4   11 o  415.788   11.623 141258.80  7831.40 142428.91 11076.00 140089.00 11074.55  415.772   16.439  412.286   16.576 3.486603 23.34500 
1 1 1    2    4   12 o  161.689   5.3140 21226.40  1392.37 21623.78  1969.90 20829.66  1968.32  163.035   7.4560  160.001   7.5913 3.033432 10.64050 
1 1 1    2    4   13 o  162.715   10.988 21784.56  2880.45   0.0000   0.0000 21784.56  2880.45  ?   ?   162.715   10.988 0.000000 10.98822 
1 1 1    2    4   14 o   92.738   8.1846  7078.42  1217.41   0.0000   0.0000  7078.42  1217.41  ?   ?    92.738   8.1846 0.000000 8.184616 
1 1 1    2    4   15 o  197.615   8.7893 32025.91  2814.68 32025.91  2814.68   0.0000   0.0000  197.615   8.7893  ?   ?  0.000000 8.789287 
1 1 1    2    4   16 o  106.764   8.7894  9436.57  1507.17  9436.57  1507.17   0.0000   0.0000  106.764   8.7894  ?   ?  0.000000 8.789356 
1 1 1    2    4   17 f  109.800   4.4689  9811.52  795.170  9591.97  1123.05 10032.24  1126.03  108.124   6.4386  110.614   6.3080 -2.489227 9.013644 
1 1 1    2    4   18 o   60.348   6.6424  3018.77  638.840  3131.52  908.130  2908.32  898.855   60.790   9.5320   58.455   9.8382 2.334404 13.69850 
1 1 1    2    4   19 o   85.613   6.3460  6040.56  874.173  4631.43  1303.59  7192.05  1178.41   73.488   11.309   93.056   7.8887 -19.56790 13.78849 
1 1 1    2    4   20 o  128.382   6.8275 13540.87  1415.32 14642.91  2076.99 12585.53  1933.81  132.600   9.7337  122.861   9.7941 9.739311 13.80835 
1 1 1    2    4   21 f   89.305   6.1496  6559.55  884.547  6215.72  1271.02  6882.47  1231.78   86.113   9.2532   90.900   8.4592 -4.786774 12.53712 
1 1 1    2    4   22 o  149.074   10.822 18857.21  2596.49 18857.21  2596.49   0.0000   0.0000  149.074   10.822  ?   ?  0.000000 10.82176 
1 1 1    2    4   23 o   45.139   6.5029  1714.32  461.961  1611.77  657.831  1814.09  648.885   42.922   9.6874   45.756   9.0716 -2.834030 13.27180 
1 1 1    2    4   24 o   46.290   7.3117  1819.26  530.272  1756.36  690.343  1909.77  828.167   44.771   9.7880   46.353   11.159 -1.582256 14.84355 
1 1 1    2    5    0 o  239.364   9.7349 46861.88  3776.13 38413.21  5331.05 55369.15  5349.51  214.693   15.426  259.327   12.729 -44.63391 19.99973 
1 1 1    2    5    1 o  111.152   4.8235 10036.15  868.826  9621.47  1500.51 10245.30  1065.64  108.194   8.6299  112.082   5.8876 -3.887726 10.44699 
1 1 1    2    5    2 o  124.115   4.5114 12511.83  907.387 13063.56  1284.24 11961.82  1282.24  126.681   6.2557  121.019   6.5628 5.662727 9.066652 
1 1 1    2    5    3 o   76.302   4.2638  4742.78  525.111  5228.84  909.733  4499.92  643.051   79.770   7.1121   74.195   5.3850 5.574562 8.920791 
1 1 1    2    5    4 o  220.260   6.6053 39512.64  2357.68 38787.64  3333.03 40238.71  3335.50  217.646   9.4500  221.720   9.2832 -4.074341 13.24695 
1 1 1    2    5    5 o   62.351   7.1629  3206.96  710.614   0.0000   0.0000  3206.96  710.614  ?   ?    62.351   7.1629 0.000000 7.162938 
1 1 1    2    5    6 o  341.040   13.575 95546.81  7502.44 103187.80 10615.96 87922.83 10604.15  351.813   18.688  323.847   20.309 27.96619 27.59835 
1 1 1    2    5    7 o  531.513   14.681 231840.70 12645.35 232384.30 17883.62 231297.20 17882.82  528.728   20.872  527.458   20.921 1.269653 29.55255 
1 1 1    2    5    8 o  339.437   9.5969 93826.55  5278.94 93632.77  7466.25 94020.25  7464.83  338.228   13.622  338.935   13.591 -0.7068787 19.24235 
1 1 1    2    5    9 o  210.707   8.7177 36129.23  2976.73 29370.75  4196.73 42972.12  4222.86  188.880   13.807  229.452   11.357 -40.57205 17.87738 
1 1 1    2    5   10 o  201.835   6.0308 33082.51  1972.55 32718.22  2790.05 33446.57  2789.15  200.489   8.5875  202.719   8.4903 -2.229691 12.07598 
1 1 1    2    5   11 o  124.020   4.6773 12481.94  940.035 12451.11  1329.68 12512.75  1329.15  123.591   6.6636  123.900   6.6440 -0.3088837 9.409950 
1 1 1    2    5   12 o  154.491   7.2376 19425.77  1811.98 20813.70  2585.89 18086.91  2539.77  159.273   10.071  148.319   10.637 10.95422 14.64825 
1 1 1    2    5   13 o  237.374   14.605 46923.54  5590.81 46923.54  5590.81   0.0000   0.0000  237.374   14.605  ?   ?  0.000000 14.60489 
1 1 1    2    5   14 o  301.323   12.657 75286.71  6180.62   0.0000   0.0000 75286.71  6180.62  ?   ?   301.323   12.657 0.000000 12.65738 
1 1 1    2    5   16 o   69.377   5.7443  3954.35  639.998  3954.35  639.998   0.0000   0.0000   69.377   5.7443  ?   ?  0.000000 5.744260 
1 1 1    2    5   17 o  175.338   11.879 25859.06  3355.43 25859.06  3355.43   0.0000   0.0000  175.338   11.879  ?   ?  0.000000 11.87914 
1 1 1    2    5   18 o   59.585   5.8448  2932.11  557.097  2941.14  856.673  2925.50  733.337   58.856   9.2901   59.073   7.8552 -0.2171555 12.16593 
1 1 1    2    5   19 o   88.202   6.2096  6400.51  881.899  6026.19  1315.28  6706.24  1188.69   84.624   9.7707   89.782   8.2628 -5.157997 12.79609 
1 1 1    2    5   20 o  194.792   7.1217 31126.82  2248.06 33729.37  3848.72 29779.05  2769.65  200.257   11.913  189.832   9.0032 10.42444 14.93281 
1 1 1    2    5   21 o   68.285   7.2981  3889.93  795.087  3822.66  965.074  4032.04  1402.79   67.159   9.1020   67.473   13.302 -0.3142014 16.11813 
1 1 1    2    5   22 o   56.517   5.7066  2645.93  515.489  2628.49  741.592  2662.23  717.051   55.609   8.4992   56.080   8.1270 -0.4712257 11.75942 
1 1 1    2    5   23 o  145.505   5.5118 17433.53  1299.67 17663.19  1879.12 17222.93  1799.48  144.967   8.0302  143.303   7.7779 1.664124 11.17948 
1 1 1    2    5   24 o   80.037   8.5739  5416.03  1094.74  5922.98  2130.21  5234.08  1276.16   79.313   17.079   77.936   10.361 1.376526 19.97590 
1 1 1    2    6    0 o  199.667   6.1486 32453.18  1989.47 32101.15  2812.98 32805.49  2814.09  198.108   8.7621  200.289   8.6701 -2.181168 12.32662 
1 1 1    2    6    1 o  238.532   7.1105 46384.30  2748.55 45807.19  3886.47 46961.75  3887.61  236.298   10.149  239.293   10.025 -2.995255 14.26588 
1 1 1    2    6    2 o  185.151   5.7191 27882.00  1715.97 28926.26  2427.35 26838.77  2426.16  188.253   7.9567  181.282   8.2586 6.971069 11.46797 
1 1 1    2    6    3 o   41.618   5.0879  1428.06  336.002  1291.53  479.999  1559.24  470.500   39.114   7.8457   43.224   6.9528 -4.110222 10.48314 
1 1 1    2    6    4 o  221.596   9.4634 40090.20  3398.32 40705.49  4808.82 39476.37  4803.08  222.057   13.427  218.607   13.626 3.449600 19.12952 
1 1 1    2    6    5 o  133.436   9.5074 14587.83  2042.40 14587.83  2042.40   0.0000   0.0000  133.436   9.5074  ?   ?  0.000000 9.507385 
1 1 1    2    6    6 o  172.502   6.3592 24167.34  1777.66 24483.82  3077.20 24008.83  2177.82  172.877   11.042  171.832   7.8210 1.044907 13.53093 
1 1 1    2    6    7 o  383.540   15.164 120697.30  9424.94 111932.70 13320.89 129483.10 13336.88  365.953   22.572  394.518   20.936 -28.56479 30.78662 
1 1 1    2    6    8 o  209.119   9.0725 35601.57  3074.53 35678.16  4343.04 35524.63  4353.06  208.451   12.921  207.988   12.980 0.4627686 18.31451 
1 1 1    2    6    9 o  168.692   5.4932 23101.16  1501.67 23228.81  2126.64 22974.22  2120.73  168.999   7.7652  168.068   7.7865 0.9304199 10.99676 
1 1 1    2    6   10 o  311.235   8.8241 78918.67  4450.54 79677.19  6295.81 78161.02  6292.23  311.883   12.457  308.871   12.571 3.012482 17.69748 
1 1 1    2    6   11 o   62.507   5.5410  3198.70  555.448  4421.34  846.093  2272.68  736.337   73.361   7.2102   52.044   9.0598 21.31640 11.57869 
1 1 1    2    6   12 o  109.540   6.1088  9792.01  1080.07 10755.84  1561.04  8906.89  1495.93  114.460   8.4762  104.015   8.9623 10.44511 12.33571 
1 1 1    2    6   13 o   75.175   4.8262  4612.78  584.839  4620.32  1041.73  4609.31  706.723   74.613   8.7839   75.017   5.8599 -0.4047165 10.55912 
1 1 1    2    6   14 o   81.405   5.9966  5432.77  785.502  6067.21  1081.75  4725.12  1142.47   85.709   7.8765   75.169   9.5979 10.53937 12.41610 
1 1 1    2    6   15 o   45.781   7.9944  1769.73  571.516   0.0000   0.0000  1769.73  571.516  ?   ?    45.781   7.9944 0.000000 7.994435 
1 1 1    2    6   16 o  185.419   8.6547 28347.92  2600.55   0.0000   0.0000 28347.92  2600.55  ?   ?   185.419   8.6547 0.000000 8.654740 
1 1 1    2    6   17 o   54.894   9.3275  2564.75  800.060  2564.75  800.060   0.0000   0.0000   54.894   9.3275  ?   ?  0.000000 9.327507 
1 1 1    2    6   18 o  165.162   11.588 23098.79  3081.91 23098.79  3081.91   0.0000   0.0000  165.162   11.588  ?   ?  0.000000 11.58809 
1 1 1    2    6   19 o   93.820   5.3133  7204.69  804.507  7170.99  1351.47  7223.18  1001.23   92.705   9.1137   93.678   6.6384 -0.9729462 11.27511 
1 1 1    2    6   20 o   88.058   7.2648  6426.23  1027.43  6959.84  1313.20  5584.09  1649.72   91.137   9.0097   80.016   13.182 11.12016 15.96657 
1 1 1    2    6   21 o   60.526   5.5241  3026.81  535.856  2930.50  774.258  3115.35  742.377   58.824   8.3573   60.874   7.6975 -2.050465 11.36203 
1 1 1    2    6   22 o   38.033   7.4272  1241.98  441.339  1279.29  637.753  1207.70  611.376   38.114   10.146   37.076   9.9625 1.037857 14.21937 
1 1 1    2    6   23 o   51.226   10.349  2306.78  829.524   0.0000   0.0000  2306.78  829.524  ?   ?    51.226   10.349 0.000000 10.34884 
1 1 1    2    7    0 o  215.162   6.3930 37660.46  2229.08 37604.23  3150.20 37716.86  3154.59  214.573   9.0595  214.894   9.0586 -0.3212738 12.81149 
1 1 1    2    7    1 o   93.690   5.5113  7156.12  833.074  8391.56  1189.27  5965.85  1167.33  101.268   7.2958   85.104   8.5813 16.16352 11.26354 
1 1 1    2    7    2 o  126.938   6.4825 13133.33  1329.05 13441.15  1888.25 12831.12  1870.97  128.050   9.1601  125.074   9.2974 2.976547 13.05181 
1 1 1    2    7    3 o  219.743   13.487 39755.38  4779.56   0.0000   0.0000 39755.38  4779.56  ?   ?   219.743   13.487 0.000000 13.48718 
1 1 1    2    7    4 o  103.500   5.9087  8726.02  986.930  8859.36  1408.90  8597.55  1382.93  104.008   8.4316  102.454   8.4034 1.554077 11.90420 
1 1 1    2    7    5 o  232.159   9.5677 43892.61  3599.57 38558.04  5070.94 49310.57  5110.41  216.410   14.544  245.235   12.905 -28.82475 19.44374 
1 1 1    2    7    6 o  246.511   10.410 49535.27  4158.41 50920.56  5872.16 48141.71  5889.64  248.792   14.629  241.763   15.109 7.028488 21.03058 
1 1 1    2    7    7 o  304.267   8.6862 75347.58  4282.94 74300.34  6056.27 76395.32  6057.71  301.452   12.397  305.710   12.228 -4.257813 17.41296 
1 1 1    2    7    8 o   63.911   4.4064  3329.46  453.579  3156.46  644.409  3499.32  638.546   61.992   6.5119   65.357   6.0995 -3.364746 8.922338 
1 1 1    2    7    9 o  160.889   5.3763 21017.69  1401.75 20816.41  1988.65 21216.45  1976.15  159.945   7.6724  161.485   7.5515 -1.540237 10.76525 
1 1 1    2    7   10 o   28.437   7.5161  681.861  351.599  1183.94  589.059  403.990  438.222   37.381   9.6561   24.295   8.7338 13.08529 13.01997 
1 1 1    2    7   11 o  107.811   6.2200  9488.81  1082.09  9654.72  1568.34  9338.07  1494.91  108.313   9.0172  106.561   8.7336 1.751511 12.55328 
1 1 1    2    7   12 o   65.401   4.2100  3488.57  443.819  3342.97  634.042  3628.44  621.458   63.763   6.2151   66.510   5.8246 -2.747490 8.517838 
1 1 1    2    7   13 o  361.868   15.020 110322.30  8808.23 112966.30 12445.74 107668.90 12467.72  358.552   21.519  349.223   22.145 9.329071 30.87866 
1 1 1    2    7   14 o  208.603   7.4575 35678.53  2520.97 35697.20  3094.61 35641.70  4346.69  208.029   9.1797  205.612   13.114 2.417023 16.00735 
1 1 1    2    7   15 o  131.722   5.6062 14162.56  1196.70 14247.66  2055.74 14118.94  1471.78  130.804   9.7687  131.083   6.9534 -0.2781677 11.99069 
1 1 1    2    7   16 o   84.372   5.9071  5850.30  802.570  5739.90  1180.10  5945.29  1094.72   82.825   8.9337   84.546   8.0889 -1.720596 12.05156 
1 1 1    2    7   17 o   31.616   8.8233  854.007  469.254   0.0000   0.0000  854.007  469.254  ?   ?    31.616   8.8233 0.000000 8.823316 
1 1 1    2    7   18 o  152.107   7.6038 19033.20  1874.29 18566.49  2595.87 19541.49  2709.04  148.721   10.846  152.502   11.036 -3.781174 15.47364 
1 1 1    2    7   20 o   31.610   7.9513  861.463  406.932  800.982  608.431  910.414  547.377   31.328   10.329   32.634   9.6652 -1.306002 14.14620 
1 1 1    2    7   21 o   63.901   6.6000  3404.45  673.602  4245.29  1547.27  3207.82  748.230   68.320   14.428   61.712   7.6455 6.608025 16.32831 
1 1 1    2    7   22 o   46.460   8.9709  1882.45  650.953  2246.50  1356.60  1773.56  741.950   49.051   15.356   44.611   10.447 4.440418 18.57249 
1 1 1    2    7   23 o   85.410   6.3745  6057.54  875.929 11711.52  2185.40  4975.40  956.086  115.930   11.797   76.892   7.7800 39.03768 14.13149 
1 1 1    2    8    0 o  170.638   7.8280 23684.28  2164.62 23242.69  3067.06 24122.54  3055.45  168.317   11.310  171.534   11.051 -3.217239 15.81253 
1 1 1    2    8    1 o  130.299   4.6606 13774.48  984.109 13421.90  1385.39 14133.60  1398.18  128.360   6.6832  131.904   6.5411 -3.543839 9.351553 
1 1 1    2    8    2 o  584.016   15.861 280307.31 15010.93 287260.09 21228.26 273353.91 21229.06  587.185   22.309  572.383   22.887 14.80145 31.96110 
1 1 1    2    8    3 o  313.648   10.394 80182.59  5283.18 81315.40  6464.56 77904.34  9167.75  315.410   12.648  306.669   18.535 8.740601 22.43859 
1 1 1    2    8    4 o  113.536   6.5928 10504.77  1207.76 12212.07  1679.95  8678.34  1737.58  122.226   8.5351  102.637   10.599 19.58966 13.60875 
1 1 1    2    8    5 f  234.216   9.8976 44700.35  3756.66 42825.02  5291.19 46606.53  5334.52  228.100   14.388  238.118   13.885 -10.01779 19.99497 
1 1 1    2    8    6 o  130.727   4.8786 13867.29  1033.52 14019.61  1452.18 13710.95  1471.26  131.171   6.8554  129.697   7.0263 1.474274 9.816585 
1 1 1    2    8    7 o   73.266   4.7045  4373.76  555.606  4356.09  782.812  4391.69  788.713   72.907   6.7007   73.205   6.7237 -0.2970428 9.492440 
1 1 1    2    8    8 o  255.315   10.497 53257.44  4343.25 57336.72  6162.39 49230.96  6122.38  263.553   14.484  243.800   15.578 19.75334 21.27108 
1 1 1    2    8    9 o  120.377   6.4662 11819.08  1256.78 12543.73  1815.24 11151.92  1741.75  123.631   9.1249  116.501   9.3033 7.129692 13.03133 
1 1 1    2    8   10 o  207.442   6.4809 35034.41  2178.63 35080.70  3083.59 34988.27  3078.53  207.080   9.1889  206.808   9.1859 0.2723694 12.99290 
1 1 1    2    8   11 o  167.425   7.8950 22914.93  2142.05 26249.11  3024.84 19560.97  3033.80  178.288   10.516  153.259   12.319 25.02902 16.19732 
1 1 1    2    8   12 o  199.777   8.9324 32799.30  2891.81 33355.48  4077.70 32236.55  4101.69  199.686   12.667  196.143   12.978 3.542831 18.13463 
1 1 1    2    8   13 o  177.797   5.8463 25802.55  1684.46 25807.47  2386.66 25797.67  2377.74  177.153   8.3135  177.129   8.2836 0.2432251E-01 11.73595 
1 1 1    2    8   14 o  105.495   6.2813  9133.34  1068.98  9270.40  1560.22  9012.07  1467.56  105.528   9.2160  104.166   8.7757 1.361946 12.72585 
1 1 1    2    8   15 o   25.668   10.034  342.978  604.873  342.978  604.873   0.0000   0.0000   25.668   10.034  ?   ?  0.000000 10.03384 
1 1 1    2    8   16 o  126.688   10.030 13496.24  2042.28 13496.24  2042.28   0.0000   0.0000  126.688   10.030  ?   ?  0.000000 10.02974 
1 1 1    2    8   17 o   23.027   8.0468  391.097  369.771   0.0000   0.0000  391.097  369.771  ?   ?    23.027   8.0468 0.000000 8.046791 
1 1 1    2    8   18 o  166.723   12.271 23536.68  3292.12   0.0000   0.0000 23536.68  3292.12  ?   ?   166.723   12.271 0.000000 12.27120 
1 1 1    2    8   19 o   88.471   6.9723  6496.71  991.514  6249.94  1296.01  6845.00  1539.69   85.912   9.4660   89.371   10.854 -3.459167 14.40182 
1 1 1    2    8   20 o   94.558   7.2495  7440.90  1102.40  7440.90  1102.40   0.0000   0.0000   94.558   7.2495  ?   ?  0.000000 7.249453 
1 1 1    2    8   21 o   51.651   9.8775  2347.08  796.631   0.0000   0.0000  2347.08  796.631  ?   ?    51.651   9.8775 0.000000 9.877455 
1 1 1    2    8   22 o   19.545   8.8368 -285.7859  598.248 -1354.2080  1621.46 -117.4245  643.661   28.896   13.577   21.656   9.5142 7.240162 16.57892 
1 1 1    2    9    0 o  359.193   9.9906 105097.10  5815.34 103011.10  8220.62 107186.70  8227.64  354.625   14.305  361.815   14.032 -7.189789 20.03832 
1 1 1    2    9    1 o  130.618   6.7696 13895.38  1428.01 12594.18  1973.59 15325.15  2068.79  123.953   9.9081  136.883   9.3829 -12.93044 13.64586 
1 1 1    2    9    2 o   35.368   8.1491  1058.02  457.460  1108.45  579.918  974.946  744.315   36.267   9.6848   35.160   11.417 1.107151 14.97125 
1 1 1    2    9    3 f  327.031   13.284 87546.72  7040.25 86538.77  9940.92 88560.98  9972.00  322.876   19.084  326.708   18.916 -3.832001 26.87024 
1 1 1    2    9    4 o  255.740   7.6848 53185.58  3184.86 52898.24  4497.81 53474.52  4510.35  254.583   10.902  255.971   10.873 -1.387909 15.39767 
1 1 1    2    9    5 o  170.934   5.8278 23727.25  1614.33 24526.58  2268.07 22906.53  2298.23  173.613   8.0615  167.531   8.4931 6.082886 11.70986 
1 1 1    2    9    6 o  165.573   5.7781 22266.46  1550.35 22889.15  2179.20 21628.30  2206.10  167.686   8.0194  162.753   8.3931 4.932755 11.60843 
1 1 1    2    9    7 o   90.860   5.9596  6737.21  872.633  7685.28  1282.36  5919.56  1190.89   96.774   8.2560   84.758   8.7985 12.01650 12.06543 
1 1 1    2    9    8 o  137.391   6.9747 15407.44  1547.79 15361.06  2214.58 15451.74  2164.09  136.642   10.072  137.102   9.8051 -0.4592133 14.05661 
1 1 1    2    9    9 o  153.776   5.2619 19225.60  1311.25 19098.11  1852.79 19353.54  1856.00  153.001   7.4727  154.026   7.4358 -1.024963 10.54193 
1 1 1    2    9   10 o  431.334   17.818 157981.30 12454.53 163142.09 17603.44 152808.70 17623.30  427.621   25.519  412.329   26.515 15.29221 36.80066 
1 1 1    2    9   11 o   66.750   6.4691  3671.65  690.981  4577.77  935.578  2584.22  1024.91   74.332   7.8874   54.751   11.892 19.58060 14.26975 
1 1 1    2    9   12 o   78.111   4.2772  4978.35  539.359  4851.56  765.446  5103.39  760.118   76.810   6.2024   78.827   5.9954 -2.017387 8.626369 
1 1 1    2    9   13 o  113.204   5.2118 10451.79  956.111 10620.88  1188.67 10141.91  1609.20  113.737   6.4760  110.437   9.0718 3.299347 11.14611 
1 1 1    2    9   14 o   69.535   6.0885  3986.61  679.157  3543.91  1032.54  4324.20  901.658   64.500   10.219   72.046   7.8499 -7.545898 12.88609 
1 1 1    2    9   15 o   82.603   5.1141  5596.01  681.207  5855.21  1176.79  5465.39  835.405   83.536   8.8267   81.355   6.3879 2.181046 10.89567 
1 1 1    2    9   16 o  104.858   7.2611  9088.79  1226.25  9171.26  1611.63  8975.41  1889.73  104.565   9.6188  102.672   11.559 1.893478 15.03756 
1 1 1    2    9   17 o   43.469   12.591  1633.59  938.066  2282.57  1145.27  310.629  1635.17   50.930   13.614   37.450   15.782 13.48055 20.84267 
1 1 1    2    9   18 o   69.459   6.4099  4000.16  713.358  3179.25  1302.55  4351.87  852.586   59.528   13.776   72.213   7.3898 -12.68507 15.63253 
1 1 1    2    9   21 o   29.805   13.522 -536.1112  1415.02 -536.1112  1415.02   0.0000   0.0000   29.805   13.522  ?   ?  0.000000 13.52188 
1 1 1    2   10    0 o  301.843   12.660 74513.85  6192.81 82940.38  8738.62 66012.34  8777.41  316.812   17.084  281.746   19.342 35.06683 25.80625 
1 1 1    2   10    1 o  469.275   15.245 180942.80 11593.69 180982.50 20075.30 180923.00 14201.28  461.903   26.937  467.595   18.741 -5.691895 32.81496 
1 1 1    2   10    2 o  328.654   9.5479 88021.55  5085.13 88760.68  7188.76 87281.32  7194.18  329.099   13.479  326.311   13.605 2.788544 19.15165 
1 1 1    2   10    3 o  263.535   7.8325 56504.99  3344.98 58124.55  4727.00 54880.61  4734.03  266.767   10.934  259.151   11.273 7.615753 15.70453 
1 1 1    2   10    4 f   99.868   4.8210  8094.88  780.230  7818.48  1078.27  8398.66  1130.40   97.827   6.8447  101.400   6.9205 -3.573021 9.733642 
1 1 1    2   10    5 o  335.352   13.745 92511.73  7469.69 87456.54 10572.37 97550.44 10555.12  322.628   20.325  341.472   19.152 -18.84412 27.92689 
1 1 1    2   10    6 o   76.833   6.1228  4830.25  756.017  4030.34  1114.89  5511.19  1028.65   69.470   10.208   81.866   7.8499 -12.39586 12.87696 
1 1 1    2   10    7 o  229.271   8.0594 42906.37  2994.38 42195.73  3675.11 44309.82  5164.69  226.918   9.9941  230.951   13.864 -4.033020 17.09062 
1 1 1    2   10    8 o  171.888   6.7218 24087.67  1872.34 26360.78  2278.86 19365.64  3284.53  179.618   7.8291  152.172   13.458 27.44653 15.56968 
1 1 1    2   10    9 o   21.349   8.3549  223.490  419.735  196.342  494.057  293.917  795.740   22.330   8.9585   28.019   11.324 -5.689205 14.43911 
1 1 1    2   10   10 o   84.558   4.9261  5840.85  672.094  5157.17  837.448  7078.08  1126.57   79.172   6.5870   92.640   7.5704 -13.46711 10.03488 
1 1 1    2   10   11 o  243.720   7.4219 48738.41  2931.31 47484.99  4142.91 49994.97  4148.09  238.961   10.698  245.350   10.433 -6.388412 14.94334 
1 1 1    2   10   12 o  168.206   6.4447 23160.52  1756.71 22678.65  2160.69 24100.15  3017.25  165.980   8.0331  169.598   11.038 -3.618332 13.65198 
1 1 1    2   10   14 o   83.589   5.0919  5730.26  686.444  5900.15  1178.61  5643.04  844.448   83.846   8.8058   82.672   6.3517 1.173332 10.85754 
1 1 1    2   10   15 o   88.045   7.5919  6434.08  1072.62  6705.24  1374.98  6012.54  1714.40   89.254   9.6605   83.156   13.160 6.098045 16.32537 
1 1 1    2   10   16 o  119.348   7.8591 11783.07  1511.50   0.0000   0.0000 11783.07  1511.50  ?   ?   119.348   7.8591 0.000000 7.859123 
1 1 1    2   10   17 o   69.489   5.5823  3981.64  623.312  4012.34  916.591  3955.23  850.146   69.028   8.3648   68.704   7.7726 0.3241730 11.41852 
1 1 1    2   10   18 o   50.654   6.9453  2157.65  555.097  2180.07  774.339  2133.95  796.166   50.068   9.8945   49.409   10.278 0.6584740 14.26686 
1 1 1    2   10   19 o  114.186   7.1909 10896.89  1323.82 11140.34  2012.63 10711.25  1757.52  113.123   11.123  111.766   9.8027 1.357178 14.82586 
1 1 1    2   10   20 f  101.740   13.852  9406.45  2224.48   0.0000   0.0000  9406.45  2224.48  ?   ?   101.740   13.852 0.000000 13.85226 
1 1 1    2   11    0 o  256.663   7.8595 53604.40  3269.00 55604.88  4620.02 51598.64  4626.12  260.892   10.928  251.234   11.363 9.657486 15.76470 
1 1 1    2   11    1 o  233.491   6.9145 44327.27  2616.29 45255.09  3691.03 43390.38  3709.03  235.533   9.6703  230.588   9.9259 4.945145 13.85776 
1 1 1    2   11    2 o  251.831   7.5019 51610.72  3061.50 52625.00  4324.51 50591.63  4334.75  253.761   10.516  248.762   10.753 4.999084 15.04040 
1 1 1    2   11    3 o   74.417   6.5205  4537.67  778.410  3391.64  1167.36  5455.22  1044.53   63.333   11.809   81.442   8.0184 -18.10900 14.27362 
1 1 1    2   11    4 o  417.802   16.977 145426.70 11494.56 139884.09 16263.99 150958.00 16247.55  402.689   25.047  419.400   24.006 -16.71118 34.69327 
1 1 1    2   11    5 o  110.572   5.4176  9939.62  970.750 10641.78  1657.59  9573.09  1197.61  113.718   9.0702  108.191   6.8663 5.527618 11.37611 
1 1 1    2   11    6 o  139.661   5.1686 15860.46  1169.78 16089.35  1641.40 15624.21  1667.55  140.242   7.2471  138.152   7.4762 2.089584 10.41226 
1 1 1    2   11    7 o  179.329   8.3471 26340.82  2425.71 25305.74  3367.56 27457.03  3497.04  174.392   11.989  181.703   11.943 -7.311005 16.92239 
1 1 1    2   11    8 o  317.051   13.047 84023.34  6703.58 79227.95  9442.79 88895.70  9518.26  301.824   19.409  320.886   18.381 -19.06146 26.73112 
1 1 1    2   11    9 o  318.452   10.912 84285.75  5631.43 84478.35  9751.30 84189.38  6898.00  309.921   19.515  316.206   13.462 -6.285400 23.70798 
1 1 1    2   11   10 o   57.833   4.6960  2742.00  436.310  2733.09  612.688  2751.16  621.477   57.392   6.7146   57.568   6.7926 -0.1761665 9.551200 
1 1 1    2   11   11 o   42.496   7.0745  1520.17  470.064  1592.68  775.908  1478.12  590.831   42.871   11.086   41.506   9.0400 1.364120 14.30462 
1 1 1    2   11   13 o   80.693   5.3519  5349.17  695.873  5583.34  1213.47  5234.43  849.415   81.331   9.3788   79.522   6.6525 1.809502 11.49863 
1 1 1    2   11   14 o   35.608   11.487  1046.90  754.362  997.108  895.373  1168.70  1400.39   35.899   12.523   41.103   15.467 -5.203190 19.90103 
1 1 1    2   11   15 o   89.986   5.2004  6631.91  755.114  6981.31  1069.07  6284.05  1066.72   91.884   7.2384   87.045   7.6395 4.839020 10.52406 
1 1 1    2   11   16 o   54.162   7.9300  2480.71  675.414  2205.40  1335.91  2575.25  782.838   49.649   15.189   54.855   9.1271 -5.206135 17.71990 
1 1 1    2   11   17 o  104.538   6.9074  9071.25  1163.57 10300.81  1825.53  8229.93  1510.07  109.841   10.379   98.465   9.5851 11.37555 14.12772 
1 1 1    2   11   18 o   34.225   9.8905  1024.00  579.441  1165.86  1169.08  977.798  667.152   38.543   14.204   33.809   10.792 4.734154 17.83855 
1 1 1    2   11   19 o   46.859   12.474  2011.18  964.036  1732.00  1155.19  2651.67  1749.72   43.700   14.225   52.459   17.526 -8.758915 22.57248 
1 1 1    2   12    1 o  150.845   10.528 18729.91  2557.52   0.0000   0.0000 18729.91  2557.52  ?   ?   150.845   10.528 0.000000 10.52845 
1 1 1    2   12    2 o  145.558   7.4224 17316.17  1744.98 16473.02  2505.51 18110.37  2431.69  141.220   11.036  148.315   10.179 -7.094833 15.01341 
1 1 1    2   12    3 o  111.271   4.7769 10060.45  861.358  9835.26  1200.55 10299.35  1236.53  109.655   6.7895  112.215   6.8324 -2.560432 9.632160 
1 1 1    2   12    4 o  125.528   4.8597 12809.70  988.567 12451.30  1379.72 13187.79  1417.12  123.360   6.9299  126.969   6.9134 -3.609802 9.788655 
1 1 1    2   12    5 o  128.566   7.2922 13548.59  1513.03 14103.91  2051.10 12885.69  2240.97  130.600   9.7621  124.388   11.239 6.212074 14.88651 
1 1 1    2   12    6 o  114.414   6.9335 10738.65  1279.49 10276.74  1718.04 11313.89  1917.25  111.283   9.6214  116.623   10.249 -5.339836 14.05727 
1 1 1    2   12    7 f  166.319   6.2931 22599.95  1696.15 23863.18  2093.90 20189.22  2892.60  170.589   7.5744  155.285   11.578 15.30327 13.83555 
1 1 1    2   12    8 o   87.701   4.6835  6281.57  663.218  6287.62  921.266  6275.07  955.537   87.416   6.5510   87.275   6.8101 0.1405869 9.449472 
1 1 1    2   12    9 o  196.436   7.4546 31696.63  2373.01 32058.20  4098.67 31514.31  2910.43  194.441   13.084  195.177   9.2018 -0.7355347 15.99553 
1 1 1    2   12   10 o  150.484   10.643 19003.88  2578.68   0.0000   0.0000 19003.88  2578.68  ?   ?   150.484   10.643 0.000000 10.64294 
1 1 1    2   12   11 o   49.699   6.5979  2062.93  518.250  2099.73  582.438  1923.03  1135.61   49.958   7.4198   46.829   13.933 3.128719 15.78578 
1 1 1    2   12   12 o   42.815   11.308  1603.72  796.211  1683.85  954.211  1420.06  1444.68   43.868   12.696   43.212   15.810 0.6565056 20.27704 
1 1 1    2   12   13 o   38.919   15.645  743.988  1510.05   0.0000   0.0000  743.988  1510.05  ?   ?    38.919   15.645 0.000000 15.64494 
1 1 1    2   12   14 o  139.065   5.2800 15797.77  1189.89 21111.12  1551.05  8198.20  1854.96  160.581   5.9604   97.936   11.935 62.64495 13.34028 
1 1 1    2   12   15 o  111.683   6.5749 10315.41  1184.71  9185.29  2073.20 10863.38  1443.64  102.550   12.751  114.135   7.8530 -11.58543 14.97481 
1 1 1    2   12   16 o   74.451   12.874  4920.38  1497.06  4920.38  1497.06   0.0000   0.0000   74.451   12.874  ?   ?  0.000000 12.87412 
1 1 1    2   12   17 o   28.742   10.076  645.948  580.016  867.649  1227.45  582.213  658.128   36.340   14.268   28.664   10.639 7.676109 17.79794 
1 1 1    2   12   18 o   90.287   9.1784  6997.35  1324.23  7058.38  1662.49  6891.42  2190.29   89.117   11.802   84.628   16.564 4.488998 20.33851 
1 1 1    2   12   19 o  108.039   9.4875  9992.80  1644.25  6613.24  2004.65 16940.59  2874.30   84.224   15.249  137.822   13.024 -53.59864 20.05357 
1 1 1    2   13    0 o  214.605   13.540 38370.94  4684.77   0.0000   0.0000 38370.94  4684.77  ?   ?   214.605   13.540 0.000000 13.54017 
1 1 1    2   13    1 o  252.158   10.762 52375.59  4397.82 52375.59  4397.82   0.0000   0.0000  252.158   10.762  ?   ?  0.000000 10.76237 
1 1 1    2   13    2 o   42.182   8.6800  1510.98  573.550  1510.98  573.550   0.0000   0.0000   42.182   8.6800  ?   ?  0.000000 8.680048 
1 1 1    2   13    3 o  155.387   8.0540 19835.17  2021.11 21731.29  2789.44 17739.61  2932.48  161.837   10.696  145.490   12.561 16.34642 16.49824 
1 1 1    2   13    4 o  153.718   11.606 19744.74  2869.71   0.0000   0.0000 19744.74  2869.71  ?   ?   153.718   11.606 0.000000 11.60567 
1 1 1    2   13    5 o   40.845   7.4148  1408.72  472.717  1150.97  836.196  1529.78  573.078   37.511   12.093   42.372   8.6389 -4.861855 14.86189 
1 1 1    2   13    6 o  194.424   6.4621 30925.57  2036.00 31225.21  2868.20 30621.24  2890.60  194.447   9.1023  192.491   9.2666 1.955917 12.98936 
1 1 1    2   13    7 o  132.439   5.0133 14299.56  1075.97 14632.61  1508.83 13954.94  1534.80  133.408   7.0036  130.191   7.3042 3.217346 10.11938 
1 1 1    2   13    8 o   31.463   11.519  686.031  767.085  686.031  767.085   0.0000   0.0000   31.463   11.519  ?   ?  0.000000 11.51910 
1 1 1    2   13    9 o   61.223   8.5985  3160.92  829.564   0.0000   0.0000  3160.92  829.564  ?   ?    61.223   8.5985 0.000000 8.598466 
1 1 1    2   13   10 o  122.283   5.3152 12231.34  1053.28 11669.49  1452.17 12855.04  1530.01  118.632   7.5935  124.525   7.6186 -5.892677 10.75663 
1 1 1    2   13   11 o   49.727   11.380  2161.81  897.218  2306.97  1041.53  1744.17  1766.66   51.129   12.642   47.561   17.471 3.567776 21.56491 
1 1 1    2   13   13 o  220.901   8.7164 40510.46  3120.25 43291.07  5363.85 39088.23  3836.11  222.846   14.939  215.190   11.038 7.656448 18.57467 
1 1 1    2   13   14 o   68.874   6.0327  3932.57  666.535  4107.90  968.655  3774.91  918.583   69.552   8.7904   66.660   8.7119 2.892235 12.37607 
1 1 1    2   13   15 o   36.121   14.370  750.142  1260.31  750.142  1260.31   0.0000   0.0000   36.121   14.370  ?   ?  0.000000 14.36969 
1 1 1    2   13   16 o   58.701   7.7676  2938.34  720.759  3104.11  1442.39  2883.18  832.093   56.919   15.306   57.572   9.2307 -0.6525612 17.87360 
1 1 1    2   13   17 o   28.109   11.901  178.624  936.926  373.674  1067.35 -476.3452  1955.90   31.047   12.893   35.116   15.918 -4.068031 20.48426 
1 1 1    2   13   18 o   98.439   6.9435  8103.93  1100.54  8024.90  1995.59  8138.47  1319.30   94.120   13.468   97.957   8.3920 -3.836983 15.86837 
1 1 1    2   14    0 o  175.195   12.736 25738.33  3591.14   0.0000   0.0000 25738.33  3591.14  ?   ?   175.195   12.736 0.000000 12.73607 
1 1 1    2   14    1 o   38.873   15.013  886.887  1341.60   0.0000   0.0000  886.887  1341.60  ?   ?    38.873   15.013 0.000000 15.01327 
1 1 1    2   14    2 o  123.429   11.668 12799.65  2306.14   0.0000   0.0000 12799.65  2306.14  ?   ?   123.429   11.668 0.000000 11.66790 
1 1 1    2   14    3 o   41.171   12.507  1434.53  908.045  1434.53  908.045   0.0000   0.0000   41.171   12.507  ?   ?  0.000000 12.50698 
1 1 1    2   14    4 o   55.997   5.7531  2586.62  514.635  2419.09  667.136  2832.82  808.742   53.702   7.9022   57.963   8.8939 -4.261040 11.89736 
1 1 1    2   14    5 o  163.251   5.7010 21766.73  1508.21 21419.88  2109.89 22129.15  2156.75  161.100   8.1077  163.938   8.1183 -2.837723 11.47352 
1 1 1    2   14    6 o   51.042   9.3287  2223.14  743.183   0.0000   0.0000  2223.14  743.183  ?   ?    51.042   9.3287 0.000000 9.328715 
1 1 1    2   14    7 o  125.789   6.8911 13040.19  1399.37 13635.92  2040.63 12511.35  1922.65  127.494   9.9558  122.161   9.7944 5.333702 13.96596 
1 1 1    2   14    8 o   75.442   6.1248  4698.80  742.329  4885.98  838.322  4018.98  1597.61   76.775   6.8087   66.762   15.118 10.01283 16.58050 
1 1 1    2   14    9 o   72.557   9.6807  4464.37  1109.87  4089.82  1272.70  5653.57  2267.78   68.646   11.870   78.085   18.250 -9.438469 21.77035 
1 1 1    2   14   10 o   39.582   12.908  1297.72  951.092  1456.41  1065.09  673.186  2112.97   41.810   13.661   43.434   18.097 -1.624863 22.67406 
1 1 1    2   14   11 o  184.089   6.5667 27802.34  1958.97 32023.14  2454.90 20402.65  3250.45  197.119   7.6851  154.403   13.115 42.71573 15.20058 
1 1 1    2   14   12 o  125.222   5.7976 12868.06  1176.47 12137.74  1610.62 13703.45  1722.58  120.560   8.2944  128.109   8.3429 -7.549805 11.76443 
1 1 1    2   14   13 o  101.403   9.6965  8748.52  1573.96   0.0000   0.0000  8748.52  1573.96  ?   ?   101.403   9.6965 0.000000 9.696482 
1 1 1    2   14   14 f   33.720   11.415  934.812  742.263   0.0000   0.0000  934.812  742.263  ?   ?    33.720   11.415 0.000000 11.41461 
1 1 1    2   14   15 o   39.866   8.9709  1403.43  565.551  1322.77  914.637  1453.36  719.607   38.619   12.661   40.142   10.818 -1.522827 16.65340 
1 1 1    2   14   16 o   24.697   11.609 -1044.5601  1187.25 -1044.5601  1187.25   0.0000   0.0000   24.697   11.609  ?   ?  0.000000 11.60880 
1 1 1    2   15    0 o   62.315   8.5621  3254.15  841.775  3575.25  1002.80  2488.14  1548.86   65.054   9.8179   53.531   16.351 11.52304 19.07191 
1 1 1    2   15    1 o   71.667   7.0177  4247.66  804.565  4207.17  1257.16  4275.74  1047.09   70.181   11.449   71.378   9.2713 -1.197647 14.73190 
1 1 1    2   15    2 o  214.327   13.816 39065.14  4773.17   0.0000   0.0000 39065.14  4773.17  ?   ?   214.327   13.816 0.000000 13.81640 
1 1 1    2   15    3 o  149.009   6.6561 18196.68  1607.26 16684.69  2719.20 19008.58  1992.59  140.423   12.067  151.667   8.1369 -11.24460 14.55383 
1 1 1    2   15    4 o   93.334   9.8532  7324.81  1467.77  7324.81  1467.77   0.0000   0.0000   93.334   9.8532  ?   ?  0.000000 9.853221 
1 1 1    2   15    5 o   58.953   11.828  3030.89  1090.70  3030.89  1090.70   0.0000   0.0000   58.953   11.828  ?   ?  0.000000 11.82806 
1 1 1    2   15    6 o  109.760   5.9560  9903.36  1055.42  8812.21  1739.08 10539.55  1327.92  101.895   10.691  112.842   7.3009 -10.94769 12.94635 
1 1 1    2   15    7 o   66.559   5.8807  3655.82  627.771  2877.65  998.062  4165.23  807.512   57.615   11.092   70.793   7.1362 -13.17831 13.18951 
1 1 1    2   15    8 o   64.296   15.297  3697.94  1570.76   0.0000   0.0000  3697.94  1570.76  ?   ?    64.296   15.297 0.000000 15.29742 
1 1 1    2   15    9 o  131.312   6.0972 14117.34  1297.44 14538.84  1648.95 13432.25  2102.24  132.637   7.7048  126.479   10.347 6.157738 12.90084 
1 1 1    2   15   10 o   97.604   6.3550  7859.80  999.692  7129.55  1299.02  8920.46  1565.55   92.176   8.8035  102.919   9.4938 -10.74300 12.94733 
1 1 1    2   15   11 o  111.742   5.8934 10299.09  1063.41  9280.83  1453.40 11472.23  1560.02  105.001   8.6175  116.968   8.2837 -11.96669 11.95330 
1 1 1    2   15   12 o  169.480   12.079 24892.59  3295.61   0.0000   0.0000 24892.59  3295.61  ?   ?   169.480   12.079 0.000000 12.07851 
1 1 1    2   15   13 o   35.520   9.8121  1113.09  583.495  1028.42  854.742  1186.99  798.500   35.266   12.239   36.893   11.809 -1.627453 17.00768 
1 1 1    2   15   14 o   42.960   18.645  744.247  2407.71   0.0000   0.0000  744.247  2407.71  ?   ?    42.960   18.645 0.000000 18.64532 
1 1 1    2   15   15 o   34.742   16.798 -3276.4460  2880.18   0.0000   0.0000 -3276.4460  2880.18  ?   ?    34.742   16.798 0.000000 16.79788 
1 1 1    2   16    0 f  127.965   7.1873 13494.12  1484.39 11957.55  2117.83 14977.91  2081.14  119.044   11.106  133.960   9.6514 -14.91624 14.71400 
1 1 1    2   16    1 o   68.155   5.8629  3828.14  641.235  3833.71  826.635  3819.72  1016.09   67.807   7.6570   67.149   9.6119 0.6579132 12.28895 
1 1 1    2   16    2 o   93.661   6.9047  7249.02  1040.61  7472.27  1601.44  7085.88  1369.02   93.849   10.722   91.865   9.3254 1.983673 14.21025 
1 1 1    2   16    3 o  141.146   10.513 16788.18  2387.34   0.0000   0.0000 16788.18  2387.34  ?   ?   141.146   10.513 0.000000 10.51264 
1 1 1    2   16    4 o   54.546   8.9735  2530.62  765.607   0.0000   0.0000  2530.62  765.607  ?   ?    54.546   8.9735 0.000000 8.973486 
1 1 1    2   16    5 o  117.559   6.7948 11380.77  1288.93 12217.71  1475.85  8690.16  2646.18  121.600   7.5265   98.406   17.221 23.19383 18.79383 
1 1 1    2   16    6 o   27.506   12.517 -663.3429  1224.48 -663.3429  1224.48   0.0000   0.0000   27.506   12.517  ?   ?  0.000000 12.51724 
1 1 1    2   16    7 o  148.583   11.466 18653.40  2739.55 18653.40  2739.55   0.0000   0.0000  148.583   11.466  ?   ?  0.000000 11.46638 
1 1 1    2   16    8 o   59.532   6.6770  2951.06  633.049  2495.20  864.063  3479.27  930.114   53.687   10.306   63.982   9.2382 -10.29515 13.84078 
1 1 1    2   16    9 o   62.106   6.1433  3205.53  610.182  2605.74  815.307  3969.25  920.004   54.952   9.4991   68.468   8.4727 -13.51537 12.72867 
1 1 1    2   16   10 o  133.165   7.8449 14802.84  1685.42 14553.33  2518.59 15005.20  2268.14  129.435   12.150  132.460   10.657 -3.025009 16.16094 
1 1 1    2   16   11 o   71.636   8.1532  4350.60  929.632  4453.89  1590.49  4297.00  1145.72   69.379   14.608   70.261   10.375 -0.8818283 17.91742 
1 1 1    2   16   12 o   37.492   9.9973  1256.10  618.526  1117.28  874.615  1395.00  874.841   36.140   12.390   39.363   12.333 -3.222355 17.48154 
1 1 1    2   16   13 o   66.297   13.167  4017.79  1364.68  4172.69  1506.52  3309.38  3221.72   66.937   14.321   58.295   23.043 8.642193 27.13082 
1 1 1    2   16   14 o   25.762   10.254  342.866  641.995 -135.8215  1008.80  668.693  832.286   26.878   11.856   31.229   11.883 -4.351843 16.78624 
1 1 1    2   17    0 o   76.227   7.9208  4839.60  964.154  4752.14  1555.45  4894.17  1228.66   73.715   13.519   75.987   10.238 -2.272018 16.95863 
1 1 1    2   17    1 o  149.812   7.9122 18540.75  1914.07 18528.06  2811.04 18551.72  2613.54  148.039   11.816  148.577   10.932 -0.5375214 16.09705 
1 1 1    2   17    2 o  194.806   6.7187 31109.36  2121.02 30654.32  2944.32 31600.24  3058.07  192.291   9.4487  195.130   9.6709 -2.839081 13.52051 
1 1 1    2   17    4 o  219.264   17.502 42367.31  6167.15   0.0000   0.0000 42367.31  6167.15  ?   ?   219.264   17.502 0.000000 17.50232 
1 1 1    2   17    6 o   63.084   8.8093  3377.34  875.998  3448.11  1630.31  3348.61  1038.68   61.138   16.197   62.179   10.694 -1.041229 19.40844 
1 1 1    2   17    7 o   65.846   10.305  3748.35  1063.50  3748.35  1063.50   0.0000   0.0000   65.846   10.305  ?   ?  0.000000 10.30464 
1 1 1    2   17    8 o   32.975   13.874  297.073  1260.37  297.073  1260.37   0.0000   0.0000   32.975   13.874  ?   ?  0.000000 13.87355 
1 1 1    2   17    9 o  106.337   7.6966  9484.64  1317.33  9446.14  2046.99  9511.85  1721.08  103.366   12.472  105.147   10.230 -1.781845 16.13118 
1 1 1    2   17   10 o   82.191   5.6557  5610.87  748.709  4994.24  1028.61  6305.69  1091.89   76.373   8.4528   86.183   7.9063 -9.809769 11.57403 
1 1 1    2   17   11 o   27.760   11.155  386.720  767.333  485.039  827.359 -218.0470  2051.96   29.370   11.656   36.890   16.549 -7.520035 20.24204 
1 1 1    2   17   12 o  135.415   12.715 16318.27  2757.63 16318.27  2757.63   0.0000   0.0000  135.415   12.715  ?   ?  0.000000 12.71538 
1 1 1    2   18    0 o  120.497   6.6951 11939.04  1302.19 15519.30  1699.59  6849.79  2026.35  137.128   7.6791   88.501   14.641 48.62725 16.53248 
1 1 1    2   18    2 o  161.437   10.424 21956.29  2712.57 23820.14  3346.91 18388.35  4630.71  166.827   12.470  139.832   21.091 26.99419 24.50191 
1 1 1    2   18    3 o   86.100   9.2533  6264.48  1270.82   0.0000   0.0000  6264.48  1270.82  ?   ?    86.100   9.2533 0.000000 9.253292 
1 1 1    2   18    4 o   33.566   10.382  957.311  622.228  809.354  893.949  1096.36  866.613   33.596   12.413   36.511   12.334 -2.914883 17.49897 
1 1 1    2   18    5 o   44.670   10.071  1746.20  711.616  1672.73  1078.17  1802.90  947.245   43.656   13.693   45.007   12.527 -1.351768 18.55911 
1 1 1    2   18    6 o   70.140   10.168  4245.47  1121.98   0.0000   0.0000  4245.47  1121.98  ?   ?    70.140   10.168 0.000000 10.16753 
1 1 1    2   18    7 o   84.513   10.497  6212.53  1406.60   0.0000   0.0000  6212.53  1406.60  ?   ?    84.513   10.497 0.000000 10.49656 
1 1 1    2   18    9 o   98.743   7.8219  8223.30  1241.38  8223.30  1241.38   0.0000   0.0000   98.743   7.8219  ?   ?  0.000000 7.821906 
1 1 1    2   19    0 o   49.444   20.165  1464.52  2550.11   0.0000   0.0000  1464.52  2550.11  ?   ?    49.444   20.165 0.000000 20.16533 
1 1 1    2   19    1 o  122.206   7.3061 12390.98  1440.25 11496.86  2403.40 12891.97  1799.07  114.749   13.163  123.910   9.0214 -9.161736 15.95767 
1 1 1    2   19    2 o  125.805   6.4266 13071.08  1305.82 12133.89  1743.47 14268.54  1970.75  120.099   9.0242  130.080   9.4126 -9.981003 13.03967 
1 1 1    2   19    3 o   88.273   6.8164  6482.25  967.516  5754.73  1305.27  7369.44  1441.39   81.898   10.045   92.964   9.7111 -11.06552 13.97199 
1 1 1    2   19    4 o   90.080   6.6344  6762.27  961.653  5994.30  1322.20  7624.77  1401.20   83.331   9.9904   94.480   9.2712 -11.14966 13.62947 
1 1 1    2   19    5 o   56.956   10.646  2882.26  946.503  2789.29  1775.62  2919.17  1118.69   53.451   17.647   56.451   12.554 -2.999794 21.65670 
1 1 1    2   19    6 o   31.178   10.940  776.182  683.872  662.066  1089.46  850.384  878.510   33.466   13.346   33.442   12.315 0.2373505E-01 18.15916 
1 1 1    2   19    7 o   44.674   11.471  1794.28  834.693  957.572  1289.14  2398.26  1095.28   37.595   14.661   51.135   13.145 -13.54028 19.69142 
1 1 1    2   19    8 o  202.294   20.510 41037.82  6630.82   0.0000   0.0000 41037.82  6630.82  ?   ?   202.294   20.510 0.000000 20.51044 
1 1 1    2   20    0 o  142.840   6.8190 16941.62  1578.44 17330.13  2255.60 16568.77  2209.63  142.336   9.8393  139.143   9.8634 3.192368 13.93193 
1 1 1    2   20    1 o   77.506   8.3434  5109.69  1031.44  5178.86  1432.87  5035.29  1485.92   76.206   12.000   74.712   12.729 1.494591 17.49354 
1 1 1    2   20    2 o   63.095   10.352  3494.42  1021.74  2923.60  1751.45  3788.90  1257.98   54.863   17.483   64.728   12.445 -9.864952 21.45962 
1 1 1    2   20    3 o  120.439   8.3651 12242.43  1622.53 11225.20  2470.44 13014.06  2151.65  111.451   13.986  122.488   10.955 -11.03726 17.76637 
1 1 1    2   20    4 o   22.075   10.176 -565.2335  844.480 -1055.7710  1175.34 -41.7691  1214.15   24.593   11.557   30.131   13.157 -5.538240 17.51146 
1 1 1    2   20    5 o  118.574   7.1213 11734.65  1362.02 14836.51  1824.71  7832.00  2046.74  132.551   8.5403   92.903   14.032 39.64819 16.42680 
1 1 1    2   21    0 o  166.536   10.008 23600.96  2688.26 19096.25  4085.19 27041.46  3570.18  142.315   18.125  175.880   12.610 -33.56508 22.07983 
1 1 1    2   21    1 o   75.201   11.416  4961.38  1347.54  9938.78  2323.27  2437.95  1654.22  105.180   13.976   51.391   17.036 53.78959 22.03585 
1 1 1    3  -21    0 o   30.103   13.520 -393.7102  1373.88   0.0000   0.0000 -393.7102  1373.88  ?   ?    30.103   13.520 0.000000 13.52045 
1 1 1    3  -21    1 o   20.689   9.7192 -790.9086  830.138   0.0000   0.0000 -790.9086  830.138  ?   ?    20.689   9.7192 0.000000 9.719171 
1 1 1    3  -21    2 o   29.222   11.228  536.381  747.590  536.381  747.590   0.0000   0.0000   29.222   11.228  ?   ?  0.000000 11.22842 
1 1 1    3  -21    3 o   98.083   9.1902  8174.52  1443.71  8174.52  1443.71   0.0000   0.0000   98.083   9.1902  ?   ?  0.000000 9.190202 
1 1 1    3  -21    4 o   18.867   8.6033 -339.0231  582.192 -256.8528  654.807 -649.0849  1271.98   20.818   9.3434   27.710   12.667 -6.891579 15.74033 
1 1 1    3  -21    5 o   29.503   10.180  684.597  590.854  833.382  768.388  469.349  924.210   32.750   11.587   30.579   12.258 2.170893 16.86782 
1 1 1    3  -21    6 o   49.640   11.537  2188.39  910.443  1297.62  3545.83  2251.26  942.025   52.949   22.804   50.292   11.768 2.657570 25.66087 
1 1 1    3  -21    7 o   41.762   14.434  1448.89  1188.23 -390.7875  3966.75  1630.23  1245.42   49.941   22.651   43.722   14.786 6.219513 27.04947 
1 1 1    3  -21    8 o   44.780   14.727  1733.60  1237.06  270.381  3291.09  1974.34  1334.95   48.555   21.416   47.345   15.282 1.209530 26.30942 
1 1 1    3  -21    9 o   28.708   12.878 -420.8113  1242.53 -2575.7319  3721.15 -150.3961  1318.19   43.392   20.444   31.082   13.637 12.31012 24.57494 
1 1 1    3  -21   10 o  138.291   11.355 16327.62  2522.17 21169.48  4991.04 14667.11  2922.84  148.864   21.296  129.208   14.193 19.65630 25.59232 
1 1 1    3  -20    0 o   47.470   14.771  2060.88  1257.34   0.0000   0.0000  2060.88  1257.34  ?   ?    47.470   14.771 0.000000 14.77073 
1 1 1    3  -20    1 o   50.867   8.7155  2225.16  692.587  2307.82  836.770  2045.35  1234.15   51.259   10.428   47.524   14.609 3.735107 17.94899 
1 1 1    3  -20    2 o   42.009   13.871  1519.50  1097.04   0.0000   0.0000  1519.50  1097.04  ?   ?    42.009   13.871 0.000000 13.87114 
1 1 1    3  -20    3 o   48.875   10.813  2101.11  833.737   0.0000   0.0000  2101.11  833.737  ?   ?    48.875   10.813 0.000000 10.81295 
1 1 1    3  -20    4 o  130.252   9.0756 14261.72  1903.67 14261.72  1903.67   0.0000   0.0000  130.252   9.0756  ?   ?  0.000000 9.075603 
1 1 1    3  -20    5 o  106.453   22.241 11199.54  3713.11 11199.54  3713.11   0.0000   0.0000  106.453   22.241  ?   ?  0.000000 22.24089 
1 1 1    3  -20    6 o   42.230   14.175  1506.95  1144.62  1450.16  3175.40  1515.43  1227.12   52.426   22.037   42.653   14.673 9.772720 26.47509 
1 1 1    3  -20    7 o   32.750   11.679  812.626  782.175  966.998  3012.52  801.467  809.952   49.546   21.171   32.850   11.865 16.69651 24.26895 
1 1 1    3  -20    8 o  114.870   5.9229 10874.51  1098.80 11706.63  1639.85 10196.48  1480.26  118.105   8.6277  110.312   8.3422 7.793404 12.00123 
1 1 1    3  -20    9 o   75.068   6.8467  4694.71  823.737  4438.70  1259.04  4886.31  1089.21   71.356   11.262   75.848   9.0396 -4.492157 14.44100 
1 1 1    3  -20   10 o   46.124   9.2883  1846.72  670.235  1967.96  1060.33  1766.04  864.948   46.792   13.336   44.546   11.796 2.245537 17.80382 
1 1 1    3  -20   11 o   71.970   9.9500  4440.55  1129.42  4940.41  1341.16  3221.68  2094.29   75.402   11.326   58.547   19.157 16.85510 22.25505 
1 1 1    3  -20   12 o   44.585   18.684  791.382  2271.16   0.0000   0.0000  791.382  2271.16  ?   ?    44.585   18.684 0.000000 18.68399 
1 1 1    3  -20   13 o   36.377   17.612 -4274.0391  3192.68   0.0000   0.0000 -4274.0391  3192.68  ?   ?    36.377   17.612 0.000000 17.61175 
1 1 1    3  -20   14 o   49.834   15.333  2197.31  1359.17 -294.7330  1446.92 20892.15  3963.03   31.921   14.134  153.363   16.191 -121.4419 21.49189 
1 1 1    3  -19    0 o   80.971   11.276  5671.71  1439.45  6013.89  2965.61  5566.24  1646.40   77.222   22.393   79.270   13.287 -2.048820 26.03772 
1 1 1    3  -19    1 o   75.692   7.9230  4801.80  957.441  3783.10  3175.06  4903.69  1004.18   63.726   23.420   76.396   8.2418 -12.67051 24.82745 
1 1 1    3  -19    2 o   98.341   9.5857  8166.50  1508.21  9429.35  3488.43  7876.18  1672.61   97.791   22.483   95.980   10.950 1.810745 25.00757 
1 1 1    3  -19    3 o   67.855   12.153  4022.98  1287.27   0.0000   0.0000  4022.98  1287.27  ?   ?    67.855   12.153 0.000000 12.15295 
1 1 1    3  -19    4 o   35.300   13.068  878.787  991.634   0.0000   0.0000  878.787  991.634  ?   ?    35.300   13.068 0.000000 13.06780 
1 1 1    3  -19    5 o  122.299   10.954 12690.94  2148.04   0.0000   0.0000 12690.94  2148.04  ?   ?   122.299   10.954 0.000000 10.95445 
1 1 1    3  -19    6 o   49.018   11.459  2107.51  893.946  2107.51  893.946   0.0000   0.0000   49.018   11.459  ?   ?  0.000000 11.45911 
1 1 1    3  -19    7 o  101.150   9.7418  8621.50  1577.09  8621.50  1577.09   0.0000   0.0000  101.150   9.7418  ?   ?  0.000000 9.741774 
1 1 1    3  -19    8 o  196.988   13.236 33351.86  4200.70 33351.86  4200.70   0.0000   0.0000  196.988   13.236  ?   ?  0.000000 13.23596 
1 1 1    3  -19    9 o  102.157   10.074  8798.36  1646.09  8798.36  1646.09   0.0000   0.0000  102.157   10.074  ?   ?  0.000000 10.07441 
1 1 1    3  -19   10 o  179.001   9.1149 26682.08  2635.27 30756.82  3640.43 22196.16  3819.70  190.477   11.853  159.617   14.941 30.85941 19.07127 
1 1 1    3  -19   11 o  119.020   23.307 13725.09  4334.43 13725.09  4334.43   0.0000   0.0000  119.020   23.307  ?   ?  0.000000 23.30683 
1 1 1    3  -19   12 o   26.601   11.392   25.468  875.852   0.0000   0.0000   25.468  875.852  ?   ?    26.601   11.392 0.000000 11.39205 
1 1 1    3  -19   13 o   97.827   7.3789  7961.99  1161.17  8154.32  1692.89  7791.12  1595.69   97.549   10.895   95.521   10.481 2.027893 15.11773 
1 1 1    3  -19   14 o   27.345   11.070  311.875  761.840  322.076  1076.08  301.624  1078.73   31.288   12.965   31.168   12.953 0.1199207 18.32710 
1 1 1    3  -19   15 o  213.641   9.9223 38168.67  3435.20 34641.25  4806.06 41853.16  4911.90  199.154   15.002  220.156   13.838 -21.00298 20.40956 
1 1 1    3  -19   16 o  149.877   10.048 18849.14  2426.36 17147.63  2998.52 22076.51  4129.63  141.137   13.266  157.967   16.370 -16.83017 21.07005 
1 1 1    3  -18    0 o  156.595   6.3182 20076.44  1603.33 16348.83  2583.06 22412.74  2044.96  139.211   11.554  165.061   7.6451 -25.85002 13.85473 
1 1 1    3  -18    2 o  116.691   11.134 11459.22  2079.91   0.0000   0.0000 11459.22  2079.91  ?   ?   116.691   11.134 0.000000 11.13397 
1 1 1    3  -18    3 o   32.712   10.534  870.411  634.655  1330.61  783.700  -6.4316  1081.78   39.492   11.528   29.419   12.631 10.07243 17.10138 
1 1 1    3  -18    6 o  125.303   11.419 13186.13  2293.22   0.0000   0.0000 13186.13  2293.22  ?   ?   125.303   11.419 0.000000 11.41886 
1 1 1    3  -18    7 o  143.712   7.3912 16977.13  1715.51 17770.71  2178.79 15682.62  2782.73  146.465   9.2268  136.190   12.757 10.27481 15.74430 
1 1 1    3  -18    8 o  139.509   11.023 16290.33  2471.73 16290.33  2471.73   0.0000   0.0000  139.509   11.023  ?   ?  0.000000 11.02291 
1 1 1    3  -18   10 o   31.725   11.813  666.794  812.707  666.794  812.707   0.0000   0.0000   31.725   11.813  ?   ?  0.000000 11.81318 
1 1 1    3  -18   11 o   44.090   9.6183  1675.83  667.885  1657.29  1025.29  1689.49  880.275   43.859   13.282   44.039   12.005 -0.1803131 17.90381 
1 1 1    3  -18   12 o   41.624   10.281  1502.48  689.396  1584.34  1005.03  1429.73  947.422   42.962   13.179   41.034   12.831 1.927830 18.39334 
1 1 1    3  -18   13 o   71.005   7.5823  4195.26  858.961  4643.05  1425.49  3939.99  1076.30   73.239   12.457   68.110   10.054 5.128319 16.00766 
1 1 1    3  -18   14 o  188.108   9.0550 29376.37  2760.26 28567.90  3871.49 30212.23  3936.51  182.678   13.166  188.008   13.000 -5.330124 18.50286 
1 1 1    3  -18   15 o   88.026   7.5094  6447.32  1060.95  6833.33  1690.63  6196.55  1362.68   88.896   12.046   85.418   10.036 3.478638 15.67860 
1 1 1    3  -18   16 o  157.590   6.3871 20426.02  1631.12 22200.27  2142.58 17980.29  2515.56  163.562   8.0835  145.547   10.741 18.01469 13.44311 
1 1 1    3  -18   17 o  107.275   6.1613  9464.17  1066.61 10652.30  1322.37  7251.95  1804.40  113.525   7.2255   91.709   12.464 21.81618 14.40709 
1 1 1    3  -18   18 o  123.318   6.3365 12502.21  1262.01 10112.51  1674.15 15647.32  1920.62  109.862   9.4970  137.163   8.6855 -27.30203 12.86975 
1 1 1    3  -17    0 o   45.975   12.494  1853.95  955.198  2076.03  1967.67  1785.48  1092.57   50.924   18.479   45.332   13.707 5.592205 23.00767 
1 1 1    3  -17    1 o  100.614   6.3910  8336.06  1036.63  7994.97  2404.30  8413.94  1148.91   94.581   16.274  100.906   7.0708 -6.325020 17.74324 
1 1 1    3  -17    2 o  193.712   8.9959 31137.27  2823.96 32989.59  3956.95 29214.55  4031.44  196.936   12.463  184.467   13.582 12.46928 18.43333 
1 1 1    3  -17    3 o   67.563   6.7267  3782.91  726.698  4272.83  946.337  3078.83  1134.47   71.445   8.3301   59.384   12.197 12.06073 14.77002 
1 1 1    3  -17    4 o   72.989   6.1258  4392.35  717.866  4559.83  915.419  4124.87  1156.89   74.005   7.7480   69.531   10.603 4.474480 13.13209 
1 1 1    3  -17    5 o  148.192   5.5790 17947.14  1339.80 18130.46  1952.83 17784.11  1841.58  148.012   8.1733  146.735   7.7723 1.277405 11.27883 
1 1 1    3  -17    6 o   64.462   5.7495  3422.83  594.296  3935.69  866.650  2967.61  816.512   68.687   7.9318   59.317   8.7576 9.369507 11.81568 
1 1 1    3  -17    7 o  205.207   13.615 35856.72  4501.75   0.0000   0.0000 35856.72  4501.75  ?   ?   205.207   13.615 0.000000 13.61464 
1 1 1    3  -17    8 o  102.150   7.0339  8591.52  1157.27   0.0000   0.0000  8591.52  1157.27  ?   ?   102.150   7.0339 0.000000 7.033902 
1 1 1    3  -17    9 o  191.164   14.268 31044.43  4388.23 31044.43  4388.23   0.0000   0.0000  191.164   14.268  ?   ?  0.000000 14.26820 
1 1 1    3  -17   10 o   38.200   16.894 -443.9678  2061.55 -443.9678  2061.55   0.0000   0.0000   38.200   16.894  ?   ?  0.000000 16.89431 
1 1 1    3  -17   11 o   78.625   10.310  5193.84  1281.97  1273.13  2581.17  6477.67  1477.02   50.587   20.412   87.868   10.586 -37.28047 22.99419 
1 1 1    3  -17   12 o   24.727   11.043 -342.5176  902.718  1666.59  2354.68 -688.6818  977.397   51.174   19.855   23.925   10.998 27.24957 22.69721 
1 1 1    3  -17   13 o   54.223   19.404  2355.79  2160.82  2355.79  2160.82   0.0000   0.0000   54.223   19.404  ?   ?  0.000000 19.40444 
1 1 1    3  -17   15 o  154.125   11.718 20049.59  2904.83   0.0000   0.0000 20049.59  2904.83  ?   ?   154.125   11.718 0.000000 11.71808 
1 1 1    3  -17   16 o   84.286   10.941  6041.34  1459.09   0.0000   0.0000  6041.34  1459.09  ?   ?    84.286   10.941 0.000000 10.94053 
1 1 1    3  -17   17 o   72.603   11.748  4573.10  1334.95   0.0000   0.0000  4573.10  1334.95  ?   ?    72.603   11.748 0.000000 11.74758 
1 1 1    3  -17   18 o   67.356   6.2351  3754.87  672.855  4349.24  797.468  2286.18  1253.57   72.375   6.8822   50.618   14.524 21.75710 16.07221 
1 1 1    3  -17   19 o   46.536   12.806  1897.12  996.083  1618.20  1286.83  2314.05  1573.30   44.344   15.029   51.575   16.584 -7.230537 22.38094 
1 1 1    3  -16    0 o   96.056   5.3086  7556.24  823.133  7508.84  1327.06  7585.88  1049.40   94.906   8.7263   95.922   6.7949 -1.016457 11.05983 
1 1 1    3  -16    1 o  183.014   8.4317 27642.15  2500.68 27516.88  3503.55 27772.25  3570.39  180.545   12.044  181.275   12.225 -0.7296753 17.16148 
1 1 1    3  -16    2 o  112.945   6.6408 10485.22  1210.12 10762.92  1657.70 10168.41  1770.61  113.748   9.0684  110.227   10.022 3.521408 13.51572 
1 1 1    3  -16    3 o  201.947   7.6747 33518.52  2511.64 32535.69  4612.36 33932.81  2994.58  194.848   14.716  202.602   9.1209 -7.753677 17.31319 
1 1 1    3  -16    4 o   90.790   4.7470  6732.79  695.978  7030.57  1043.20  6493.93  934.303   92.350   7.0233   88.839   6.5356 3.510513 9.593840 
1 1 1    3  -16    5 o  115.784   5.5260 10940.93  1036.85 11751.30  1723.17 10481.02  1298.14  118.970   9.0046  112.837   7.1360 6.133118 11.48934 
1 1 1    3  -16    6 o   49.682   11.814  2145.25  937.289   0.0000   0.0000  2145.25  937.289  ?   ?    49.682   11.814 0.000000 11.81449 
1 1 1    3  -16    7 o   55.286   9.3866  2594.37  810.898  2716.46  1687.43  2557.71  924.662   55.656   17.078   54.526   10.846 1.130222 20.23093 
1 1 1    3  -16    8 o  108.315   7.4715  9679.74  1303.44 10360.84  2119.54  9265.50  1652.94  110.561   12.024  105.283   9.8008 5.277824 15.51221 
1 1 1    3  -16    9 o   27.277   10.726  374.153  694.702   0.0000   0.0000  374.153  694.702  ?   ?    27.277   10.726 0.000000 10.72621 
1 1 1    3  -16   10 f  102.678   7.6425  8710.95  1262.55   0.0000   0.0000  8710.95  1262.55  ?   ?   102.678   7.6425 0.000000 7.642475 
1 1 1    3  -16   11 o   51.900   10.545  2314.11  856.635  2314.11  856.635   0.0000   0.0000   51.900   10.545  ?   ?  0.000000 10.54501 
1 1 1    3  -16   12 o   63.391   8.8964  3368.68  888.729  3368.68  888.729   0.0000   0.0000   63.391   8.8964  ?   ?  0.000000 8.896368 
1 1 1    3  -16   13 o  100.100   8.7319  8292.78  1402.25   0.0000   0.0000  8292.78  1402.25  ?   ?   100.100   8.7319 0.000000 8.731853 
1 1 1    3  -16   14 o  275.205   18.883 65807.73  8370.33   0.0000   0.0000 65807.73  8370.33  ?   ?   275.205   18.883 0.000000 18.88275 
1 1 1    3  -16   15 o   64.797   10.404  3567.21  1055.52   0.0000   0.0000  3567.21  1055.52  ?   ?    64.797   10.404 0.000000 10.40411 
1 1 1    3  -16   16 f   33.358   7.5439  950.725  398.249  961.797  459.720  917.429  797.214   33.496   8.4654   34.368   11.826 -0.8720512 14.54383 
1 1 1    3  -16   17 o   87.692   10.744  6501.88  1494.88   0.0000   0.0000  6501.88  1494.88  ?   ?    87.692   10.744 0.000000 10.74410 
1 1 1    3  -16   18 o   36.407   14.426  710.880  1265.43   0.0000   0.0000  710.880  1265.43  ?   ?    36.407   14.426 0.000000 14.42553 
1 1 1    3  -16   19 o   28.056   12.010   41.542  972.838   7.2868  1063.30  217.548  2410.21   29.004   12.489   43.018   18.663 -14.01367 22.45607 
1 1 1    3  -16   20 o   11.536   5.5615 -478.0962  310.100 -414.2056  319.326 -1536.0220  1299.40   12.236   5.8301   24.811   11.805 -12.57474 13.16584 
1 1 1    3  -15    0 o  106.741   5.6081  9323.24  966.677  9191.32  1208.41  9557.68  1610.97  105.671   7.0980  107.156   9.3714 -1.485016 11.75606 
1 1 1    3  -15    1 o  151.653   6.4018 18804.27  1573.29 18198.89  2913.58 19053.44  1869.24  146.938   12.350  152.382   7.5697 -5.443466 14.48566 
1 1 1    3  -15    2 o   31.961   7.4568  870.734  379.147  688.732  510.147  1095.32  566.689   29.258   9.4471   35.796   9.5802 -6.537806 13.45464 
1 1 1    3  -15    3 o  186.212   6.0135 28310.24  1814.65 29481.52  2613.79 27220.40  2521.29  189.305   8.5203  181.890   8.5538 7.415085 12.07322 
1 1 1    3  -15    4 o  166.920   8.1329 22885.10  2199.95 24460.05  3276.75 21592.58  2968.44  170.877   11.908  160.693   11.475 10.18417 16.53664 
1 1 1    3  -15    5 o  105.659   9.7519  9294.23  1650.92   0.0000   0.0000  9294.23  1650.92  ?   ?   105.659   9.7519 0.000000 9.751926 
1 1 1    3  -15    6 o  155.505   6.6156 19766.17  1667.14 19615.26  2064.14 20049.30  2827.36  154.316   8.2844  154.930   11.340 -0.6134644 14.04391 
1 1 1    3  -15    7 o  151.264   5.5186 18652.33  1352.77 18902.32  1940.30 18415.87  1887.01  151.589   7.9260  149.654   7.8080 1.935410 11.12592 
1 1 1    3  -15    8 o  153.753   6.2447 19303.79  1555.94 18833.04  1927.10 20185.36  2637.17  151.322   7.8859  155.796   10.507 -4.474777 13.13697 
1 1 1    3  -15    9 o   77.732   10.184  5078.32  1252.01   0.0000   0.0000  5078.32  1252.01  ?   ?    77.732   10.184 0.000000 10.18424 
1 1 1    3  -15   10 o  116.758   6.9411 11197.31  1307.41   0.0000   0.0000 11197.31  1307.41  ?   ?   116.758   6.9411 0.000000 6.941133 
1 1 1    3  -15   11 o   51.036   10.602  2239.23  848.148   0.0000   0.0000  2239.23  848.148  ?   ?    51.036   10.602 0.000000 10.60157 
1 1 1    3  -15   12 o   82.890   8.7014  5724.99  1151.39  5724.99  1151.39   0.0000   0.0000   82.890   8.7014  ?   ?  0.000000 8.701439 
1 1 1    3  -15   13 o   73.787   8.6301  4543.20  1012.44  4543.20  1012.44   0.0000   0.0000   73.787   8.6301  ?   ?  0.000000 8.630104 
1 1 1    3  -15   14 o   53.451   9.4185  2420.51  786.007   0.0000   0.0000  2420.51  786.007  ?   ?    53.451   9.4185 0.000000 9.418493 
1 1 1    3  -15   15 o  164.107   11.571 22441.23  3057.44   0.0000   0.0000 22441.23  3057.44  ?   ?   164.107   11.571 0.000000 11.57085 
1 1 1    3  -15   16 o   15.167   6.7649 -136.5553  337.651   27.506  371.500 -915.7697  809.626   17.835   7.5194   20.028   9.4668 -2.193825 12.08974 
1 1 1    3  -15   17 o  125.355   10.342 13147.93  2082.17   0.0000   0.0000 13147.93  2082.17  ?   ?   125.355   10.342 0.000000 10.34222 
1 1 1    3  -15   19 o  110.601   11.521 10379.54  2034.65   0.0000   0.0000 10379.54  2034.65  ?   ?   110.601   11.521 0.000000 11.52119 
1 1 1    3  -15   20 o   89.269   5.7087  6555.53  821.504  6404.42  955.288  6984.52  1609.62   87.966   6.7529   90.284   11.245 -2.318825 13.11713 
1 1 1    3  -15   21 o   54.223   8.3969  2483.89  713.986  2508.24  726.628  1802.15  3844.34   54.465   8.5111   58.481   24.391 -4.016418 25.83376 
1 1 1    3  -14    0 o   99.139   5.2998  8028.04  848.369  7730.54  1052.49  8579.89  1433.47   97.039   6.7346  101.813   8.7739 -4.773636 11.06053 
1 1 1    3  -14    1 o  146.802   6.1970 17581.28  1474.25 17213.73  2698.75 17737.61  1760.08  143.574   11.701  147.058   7.4094 -3.484100 13.84965 
1 1 1    3  -14    2 o  140.255   7.7934 16153.25  1764.37 14528.79  2603.00 17533.92  2399.75  131.665   12.344  145.460   10.246 -13.79475 16.04204 
1 1 1    3  -14    3 o  112.564   7.1357 10394.69  1294.91 11065.67  2083.04  9972.07  1653.15  115.117   11.312  109.747   9.3856 5.369980 14.69879 
1 1 1    3  -14    4 o  148.315   5.3257 17907.60  1280.03 17829.23  1842.19 17980.76  1779.89  147.409   7.7388  148.292   7.4066 -0.8835449 10.71200 
1 1 1    3  -14    5 o  237.207   8.2384 46108.01  3166.83 46446.73  5452.04 45935.54  3890.42  234.999   14.386  236.070   10.169 -1.071533 17.61727 
1 1 1    3  -14    6 o  147.060   7.4107 17730.03  1760.39 18855.07  2458.81 16546.88  2521.51  150.921   10.112  141.020   11.124 9.900513 15.03323 
1 1 1    3  -14    7 o   49.756   6.8120  2058.86  534.836  2132.54  655.601  1912.25  924.776   50.357   8.3247   47.101   12.063 3.256332 14.65656 
1 1 1    3  -14    8 o   73.261   8.2771  4455.99  965.425  4455.99  965.425   0.0000   0.0000   73.261   8.2771  ?   ?  0.000000 8.277061 
1 1 1    3  -14    9 o  149.654   7.6260 18386.67  1843.30 20130.16  2569.09 16536.86  2646.27  155.812   10.232  140.648   11.717 15.16383 15.55540 
1 1 1    3  -14   10 o   45.064   8.4693  1719.89  595.788  1790.53  731.150  1580.29  1027.84   45.710   10.136   43.365   13.332 2.345261 16.74771 
1 1 1    3  -14   11 o  131.704   7.4836 14246.91  1590.62 14894.42  2108.76 13392.21  2422.75  134.046   9.7751  126.352   11.975 7.694183 15.45832 
1 1 1    3  -14   12 o   87.012   11.170  6380.32  1538.61   0.0000   0.0000  6380.32  1538.61  ?   ?    87.012   11.170 0.000000 11.16969 
1 1 1    3  -14   13 f  112.710   10.742 10634.67  1938.25   0.0000   0.0000 10634.67  1938.25  ?   ?   112.710   10.742 0.000000 10.74189 
1 1 1    3  -14   15 o   96.198   7.0761  7616.27  1095.36  7145.06  1382.45  8411.07  1795.42   92.622   9.3378   99.984   11.278 -7.361946 14.64202 
1 1 1    3  -14   16 o  196.152   7.1523 31457.32  2273.49 27736.05  3805.08 33523.33  2835.20  181.898   12.994  202.069   8.6582 -20.17152 15.61450 
1 1 1    3  -14   17 o  236.318   10.349 46126.33  3963.32   0.0000   0.0000 46126.33  3963.32  ?   ?   236.318   10.349 0.000000 10.34918 
1 1 1    3  -14   18 o  148.487   11.231 18479.27  2682.40   0.0000   0.0000 18479.27  2682.40  ?   ?   148.487   11.231 0.000000 11.23056 
1 1 1    3  -14   19 o   85.715   6.3924  6046.26  881.537  6476.78  1150.83  5434.96  1371.32   88.323   8.1318   80.067   10.848 8.255379 13.55765 
1 1 1    3  -14   20 o  134.157   9.6221 15025.69  2077.99   0.0000   0.0000 15025.69  2077.99  ?   ?   134.157   9.6221 0.000000 9.622055 
1 1 1    3  -14   21 o  127.954   7.3405 13553.48  1515.71 13388.57  2314.12 13677.38  2005.85  125.254   11.530  127.503   9.7824 -2.248825 15.12094 
1 1 1    3  -14   22 o  109.675   8.2274  9985.26  1451.61  9872.76  2240.76 10066.62  1905.53  107.098   13.190  109.149   10.920 -2.050911 17.12321 
1 1 1    3  -13    0 o   50.048   13.107  2151.85  1075.62  2151.85  1075.62   0.0000   0.0000   50.048   13.107  ?   ?  0.000000 13.10690 
1 1 1    3  -13    1 o  130.468   7.5443 13937.97  1588.26 10856.44  2327.09 16625.11  2173.08  113.886   12.833  142.120   9.4901 -28.23340 15.96063 
1 1 1    3  -13    2 o  280.253   8.1888 64166.14  3719.00 63043.11  5268.71 65281.33  5250.26  276.589   11.755  281.555   11.507 -4.965485 16.44948 
1 1 1    3  -13    3 o  241.266   8.4165 47569.68  3290.67 50276.72  5681.21 46202.94  4036.77  245.672   14.332  237.214   10.501 8.458466 17.76772 
1 1 1    3  -13    4 o  139.172   7.0467 15827.84  1584.06 16737.43  2222.49 14888.66  2258.35  142.602   9.6746  134.278   10.461 8.323959 14.24886 
1 1 1    3  -13    5 o  188.830   8.5196 29149.15  2607.01 29941.70  3668.79 28340.78  3705.23  190.209   11.963  184.877   12.440 5.331985 17.25887 
1 1 1    3  -13    6 o   92.351   5.5669  6962.55  829.235  7744.39  1029.87  5521.26  1398.31   97.280   6.5714   81.249   10.895 16.03146 12.72300 
1 1 1    3  -13    7 o   30.292   7.3800  778.653  358.938  800.085  439.028  735.448  623.346   30.810   8.5112   30.963   10.460 -0.1530437 13.48562 
1 1 1    3  -13    8 o  127.967   5.7328 13330.17  1188.84 12143.15  2115.96 13877.71  1437.11  120.939   10.914  130.267   6.8315 -9.328171 12.87585 
1 1 1    3  -13    9 o   41.366   5.6381  1418.55  368.103  1490.43  537.108  1354.88  505.482   41.971   8.1908   39.992   8.0778 1.979492 11.50396 
1 1 1    3  -13   10 o  157.377   5.3902 20163.06  1374.68 20395.50  1936.34 19926.86  1951.94  157.921   7.5663  156.067   7.7179 1.854050 10.80814 
1 1 1    3  -13   11 o  255.640   7.7865 53507.39  3225.74 53603.99  4569.33 53411.42  4554.47  254.522   11.078  254.072   11.062 0.4497375 15.65534 
1 1 1    3  -13   12 o   87.631   10.253  6419.08  1428.54   0.0000   0.0000  6419.08  1428.54  ?   ?    87.631   10.253 0.000000 10.25344 
1 1 1    3  -13   13 o   23.390   8.7326  341.602  444.683   0.0000   0.0000  341.602  444.683  ?   ?    23.390   8.7326 0.000000 8.732554 
1 1 1    3  -13   14 o  182.647   12.684 28012.25  3730.84   0.0000   0.0000 28012.25  3730.84  ?   ?   182.647   12.684 0.000000 12.68353 
1 1 1    3  -13   15 o  162.418   11.226 22055.88  2936.50 22055.88  2936.50   0.0000   0.0000  162.418   11.226  ?   ?  0.000000 11.22569 
1 1 1    3  -13   16 o  173.648   11.751 25260.89  3287.28 25260.89  3287.28   0.0000   0.0000  173.648   11.751  ?   ?  0.000000 11.75102 
1 1 1    3  -13   17 o  182.401   8.9154 27339.48  2635.28   0.0000   0.0000 27339.48  2635.28  ?   ?   182.401   8.9154 0.000000 8.915441 
1 1 1    3  -13   18 o  134.097   7.5291 14759.81  1629.51   0.0000   0.0000 14759.81  1629.51  ?   ?   134.097   7.5291 0.000000 7.529088 
1 1 1    3  -13   19 o  107.362   6.3814  9458.32  1105.26  8848.38  1473.65 10242.59  1671.04  103.215   8.8973  110.956   9.3814 -7.741638 12.92953 
1 1 1    3  -13   20 o   98.611   6.5069  7995.17  1033.96  8412.83  1375.80  7453.12  1567.35  100.657   8.5142   94.113   10.453 6.543610 13.48209 
1 1 1    3  -13   21 o   29.651   11.556  481.903  800.501  849.605  1271.07  240.190  1030.55   37.618   14.589   30.399   12.650 7.218885 19.30965 
1 1 1    3  -13   22 o  124.361   9.7956 13011.54  1958.13 13188.50  2242.80 12444.16  4015.95  124.494   11.238  113.178   22.686 11.31615 25.31734 
1 1 1    3  -13   23 o  104.057   11.535  9197.58  1912.39  9315.66  2075.15  8532.19  4926.10  104.310   12.527   90.674   29.365 13.63610 31.92492 
1 1 1    3  -12    0 f   25.947   6.7746  567.987  287.927  585.860  409.005  550.428  405.398   26.937   8.4314   26.292   8.4145 0.6452847 11.91184 
1 1 1    3  -12    1 o  199.427   8.5092 32432.60  2749.98 36208.33  3961.25 28920.08  3820.68  209.806   11.697  187.181   12.670 22.62431 17.24434 
1 1 1    3  -12    2 o  346.576   14.187 99013.01  7967.94 106563.50 11263.38 91449.11 11273.35  356.327   19.581  328.999   21.258 27.32837 28.90211 
1 1 1    3  -12    3 o  472.020   18.921 186028.30 14472.82 183349.70 20461.48 188710.00 20473.84  460.388   27.552  467.524   27.140 -7.135864 38.67447 
1 1 1    3  -12    4 o   85.684   4.2261  5957.89  586.812  5623.10  840.222  6276.67  819.905   82.928   6.2993   87.697   5.8021 -4.769142 8.564219 
1 1 1    3  -12    5 o  108.369   4.9100  9535.88  862.268  9291.01  1064.01 10004.39  1471.74  106.726   6.1785  110.479   8.2807 -3.753006 10.33167 
1 1 1    3  -12    6 o  235.243   7.2533 45057.81  2765.10 42455.70  3912.16 47655.34  3908.72  227.723   10.601  241.404   9.9916 -13.68109 14.56763 
1 1 1    3  -12    7 o  339.179   9.6964 94081.90  5329.63 94197.60  7544.42 93966.63  7530.06  337.802   13.782  337.392   13.772 0.4101257 19.48376 
1 1 1    3  -12    8 o  101.046   4.9761  8294.90  814.831  8009.12  992.204  8886.90  1428.05   99.025   6.2145  103.980   8.5507 -4.955040 10.57049 
1 1 1    3  -12    9 o   74.413   5.0005  4519.92  599.496  4295.67  967.059  4659.89  764.012   72.033   8.4448   75.400   6.3108 -3.367676 10.54228 
1 1 1    3  -12   10 o  155.944   5.2364 19773.97  1323.31 19652.45  1874.26 19894.76  1868.63  155.185   7.4529  156.149   7.3846 -0.9638672 10.49182 
1 1 1    3  -12   12 o  227.612   6.9213 42297.18  2552.91 42530.17  3588.76 42058.49  3632.36  227.397   9.7388  226.071   9.9149 1.325790 13.89780 
1 1 1    3  -12   13 o  160.422   4.9799 20940.61  1294.61 18513.79  1783.97 23640.51  1881.66  150.473   7.3160  170.135   6.8248 -19.66245 10.00507 
1 1 1    3  -12   14 o  120.360   7.1221 11882.83  1382.96   0.0000   0.0000 11882.83  1382.96  ?   ?   120.360   7.1221 0.000000 7.122103 
1 1 1    3  -12   16 o  185.328   12.314 28834.37  3677.06 28834.37  3677.06   0.0000   0.0000  185.328   12.314  ?   ?  0.000000 12.31351 
1 1 1    3  -12   17 o   80.163   8.7014  5350.13  1112.22  5350.13  1112.22   0.0000   0.0000   80.163   8.7014  ?   ?  0.000000 8.701427 
1 1 1    3  -12   18 o   34.777   5.8745  1012.69  319.283  1174.00  366.505  504.911  650.257   37.440   6.2619   28.267   10.559 9.172569 12.27583 
1 1 1    3  -12   19 o  131.640   6.1668 14135.91  1315.54 10064.68  1741.31 19549.46  2007.96  110.087   9.8654  154.239   8.0615 -44.15225 12.74026 
1 1 1    3  -12   20 o  122.781   9.4047 12537.47  1857.03 12537.47  1857.03   0.0000   0.0000  122.781   9.4047  ?   ?  0.000000 9.404740 
1 1 1    3  -12   21 o   87.404   9.1518  6381.47  1277.04  7110.99  1547.48  4824.02  2261.08   91.868   10.588   72.670   18.990 19.19807 21.74219 
1 1 1    3  -12   22 o  124.233   6.8991 12727.60  1383.48 12233.95  2093.81 13110.13  1843.14  120.258   10.861  125.278   9.1419 -5.019897 14.19654 
1 1 1    3  -12   23 o   29.893   11.957  417.632  877.211  453.845  907.081 -105.2117  3446.66   30.569   12.181   49.097   21.773 -18.52758 24.94855 
1 1 1    3  -12   24 o   78.352   13.956  5381.50  1707.12   0.0000   0.0000  5381.50  1707.12  ?   ?    78.352   13.956 0.000000 13.95649 
1 1 1    3  -11    0 o  338.625   13.710 94142.48  7523.28 107048.10 10639.53 81236.83 10639.52  358.797   18.360  311.073   21.233 47.72379 28.06993 
1 1 1    3  -11    1 o  127.812   6.3337 13272.52  1311.84 10343.21  1828.56 16379.17  1883.10  112.137   10.173  141.614   8.2413 -29.47630 13.09240 
1 1 1    3  -11    2 o  220.156   5.9363 39364.50  2117.88 39234.93  2995.64 39493.98  2994.62  219.533   8.4204  220.260   8.3897 -0.7273254 11.88659 
1 1 1    3  -11    3 o  182.370   6.7346 27029.00  1990.30 27254.41  3424.45 26914.02  2445.81  182.225   11.658  181.841   8.2999 0.3843536 14.31040 
1 1 1    3  -11    4 o   70.901   6.7923  4122.71  770.866  7968.17  1309.59  2083.89  953.567   98.602   8.2723   49.501   12.010 49.10079 14.58302 
1 1 1    3  -11    5 o  307.202   10.480 77028.38  5217.36 76188.01  6393.25 78703.90  9027.36  304.940   12.938  307.778   18.180 -2.838745 22.31366 
1 1 1    3  -11    6 o  316.535   13.170 82152.48  6755.64 74819.36  9570.79 89434.12  9537.14  299.243   19.849  328.131   18.004 -28.88812 26.79819 
1 1 1    3  -11    7 o  340.870   13.925 95468.47  7691.75 93009.75 10894.50 97912.15 10861.13  333.324   20.265  342.343   19.660 -9.019165 28.23459 
1 1 1    3  -11    8 o  149.944   10.663 18471.07  2574.16 18471.07  2574.16   0.0000   0.0000  149.944   10.663  ?   ?  0.000000 10.66325 
1 1 1    3  -11    9 o   76.866   5.9054  4830.18  729.973  5739.70  1148.26  4213.30  945.657   83.456   8.6143   71.416   8.3275 12.03953 11.98141 
1 1 1    3  -11   10 o   46.951   8.6050  1855.03  630.589   0.0000   0.0000  1855.03  630.589  ?   ?    46.951   8.6050 0.000000 8.605004 
1 1 1    3  -11   11 o  105.019   6.2606  9007.74  1060.61 10163.61  1472.48  7761.47  1528.97  111.273   8.2242   96.848   9.8805 14.42424 12.85539 
1 1 1    3  -11   12 o   64.756   4.5864  3423.97  478.176  3595.83  570.388  3017.55  877.133   66.279   5.3563   60.002   9.3234 6.277176 10.75252 
1 1 1    3  -11   13 o  196.785   6.3239 31564.29  2016.68 33018.38  2831.38 30067.04  2873.10  200.735   8.7040  191.412   9.2624 9.322998 12.71034 
1 1 1    3  -11   14 f  143.465   10.281 17051.10  2374.35   0.0000   0.0000 17051.10  2374.35  ?   ?   143.465   10.281 0.000000 10.28087 
1 1 1    3  -11   15 o   79.668   4.6786  5179.82  601.378  6689.31  800.630  3225.60  910.969   90.462   5.4874   61.965   9.3640 28.49749 10.85343 
1 1 1    3  -11   16 o  116.136   11.030 11269.08  2050.91   0.0000   0.0000 11269.08  2050.91  ?   ?   116.136   11.030 0.000000 11.02976 
1 1 1    3  -11   17 o  132.508   12.033 14769.63  2555.60   0.0000   0.0000 14769.63  2555.60  ?   ?   132.508   12.033 0.000000 12.03254 
1 1 1    3  -11   18 o   70.043   5.4743  4024.10  616.424  4024.10  616.424   0.0000   0.0000   70.043   5.4743  ?   ?  0.000000 5.474283 
1 1 1    3  -11   19 o  155.382   11.138 20075.81  2785.96   0.0000   0.0000 20075.81  2785.96  ?   ?   155.382   11.138 0.000000 11.13808 
1 1 1    3  -11   20 o   38.654   12.782  1198.39  931.349   0.0000   0.0000  1198.39  931.349  ?   ?    38.654   12.782 0.000000 12.78162 
1 1 1    3  -11   21 o   56.504   6.2824  2643.86  565.520  2702.84  695.468  2528.74  971.595   56.827   7.7545   54.026   11.453 2.801388 13.83126 
1 1 1    3  -11   22 o   60.703   4.8800  3023.06  475.994  3349.21  787.088  2835.00  597.672   63.334   7.8360   58.504   6.4090 4.830814 10.12317 
1 1 1    3  -11   24 o  122.995   6.1166 12389.26  1219.13 12686.03  2379.83 12283.67  1419.54  122.015   12.199  122.014   7.2114 0.1144409E-02 14.17139 
1 1 1    3  -10    0 o  275.595   9.2412 61856.58  4127.22 66269.91  5058.90 53072.81  7136.97  284.964   10.955  253.045   17.512 31.91827 20.65636 
1 1 1    3  -10    1 f  125.907   5.1137 12864.28  1043.38 13922.75  1285.34 10819.32  1786.58  130.944   6.0573  114.838   9.6908 16.10589 11.42812 
1 1 1    3  -10    2 o  164.380   5.0097 21925.41  1334.50 21985.55  1893.67 21866.07  1880.93  164.485   7.1043  164.040   7.0757 0.4456482 10.02678 
1 1 1    3  -10    3 o  303.016   10.296 74845.49  5055.94 75120.70  6192.98 74295.48  8755.05  303.119   12.608  299.507   18.124 3.611938 22.07748 
1 1 1    3  -10    4 o  360.679   14.494 106663.00  8471.46 107957.80 11991.52 105373.00 11969.42  360.145   20.633  355.691   20.857 4.453857 29.33779 
1 1 1    3  -10    5 o  243.868   14.836 48966.03  5835.13 48966.03  5835.13   0.0000   0.0000  243.868   14.836  ?   ?  0.000000 14.83573 
1 1 1    3  -10    6 o  314.768   10.499 80792.90  5355.65 78953.34  6561.90 84463.28  9268.91  310.631   13.036  319.409   17.980 -8.777863 22.20844 
1 1 1    3  -10    7 o  210.760   8.8997 36162.80  3039.64 30258.55  4278.41 42180.35  4319.27  191.659   13.869  226.918   11.786 -35.25917 18.20071 
1 1 1    3  -10    8 o  151.623   5.8983 18668.61  1449.27 19146.57  1787.94 17752.91  2474.76  153.470   7.1891  147.151   10.446 6.319473 12.68067 
1 1 1    3  -10    9 o  208.069   6.5615 35181.56  2212.41 36136.26  3134.78 34234.09  3122.90  210.577   9.1863  204.932   9.4035 5.645248 13.14589 
1 1 1    3  -10   10 f  175.719   7.0703 25115.28  2013.32 32610.90  3460.35 21279.29  2475.46  199.447   10.746  161.217   9.5174 38.22983 14.35460 
1 1 1    3  -10   11 o   24.640   6.2199  512.871  248.387  536.355  294.134  454.492  463.753   25.287   6.9588   25.382   8.9994 -0.9556770E-01 11.37608 
1 1 1    3  -10   12 o  380.344   22.593 123919.60 13862.69   0.0000   0.0000 123919.60 13862.69  ?   ?   380.344   22.593 0.000000 22.59277 
1 1 1    3  -10   13 o  291.917   9.5086 69823.83  4498.13 67584.77  5488.31 74405.30  7850.72  286.328   11.828  297.727   16.334 -11.39850 20.16711 
1 1 1    3  -10   14 o  255.160   7.5435 53190.70  3119.20 51482.06  4385.48 54940.04  4437.41  249.942   10.827  258.289   10.602 -8.347229 15.15335 
1 1 1    3  -10   15 o   47.516   4.9290  1856.23  374.013  1388.84  485.921  2535.64  585.856   40.554   7.6751   55.349   6.6657 -14.79528 10.16559 
1 1 1    3  -10   16 o   38.586   5.4021  1235.73  328.536  1222.71  348.955  1337.39  974.736   38.311   5.8024   40.487   13.057 -2.175987 14.28826 
1 1 1    3  -10   17 o  191.576   13.328 30874.38  4112.06   0.0000   0.0000 30874.38  4112.06  ?   ?   191.576   13.328 0.000000 13.32831 
1 1 1    3  -10   19 o  140.111   9.9475 16294.62  2243.93 16294.62  2243.93   0.0000   0.0000  140.111   9.9475  ?   ?  0.000000 9.947452 
1 1 1    3  -10   20 o   44.375   8.3504  1665.75  578.451  1665.75  578.451   0.0000   0.0000   44.375   8.3504  ?   ?  0.000000 8.350443 
1 1 1    3  -10   21 o   76.234   5.6066  4766.17  687.773  3426.55  1333.97  5251.22  802.687   62.685   13.529   79.929   6.2467 -17.24429 14.90121 
1 1 1    3  -10   22 f   87.694   4.4444  6277.82  629.531  6033.88  900.338  6511.17  880.573   85.594   6.5404   89.016   6.1419 -3.422028 8.972204 
1 1 1    3  -10   23 o  123.243   6.9121 12520.35  1374.89 14075.60  2183.19 11498.13  1769.97  129.295   10.511  117.238   9.3952 12.05703 14.09759 
1 1 1    3  -10   24 o   72.114   5.8109  4287.41  673.308  4432.93  1547.74  4253.44  747.774   70.654   14.013   71.669   6.5094 -1.015152 15.45074 
1 1 1    3  -10   25 o   47.377   8.5840  1911.75  634.780  1496.11  701.050  3803.61  1495.68   41.521   10.432   65.386   14.496 -23.86511 17.85949 
1 1 1    3   -9    0 o  341.021   9.7095 94713.39  5365.80 92026.92  7587.46 97401.17  7589.33  335.235   13.967  344.985   13.575 -9.749969 19.47697 
1 1 1    3   -9    1 o  262.073   7.6849 55827.48  3263.75 54528.95  4615.38 57126.30  4615.90  258.576   11.014  264.701   10.761 -6.125763 15.39849 
1 1 1    3   -9    2 o  368.080   14.820 111056.50  8839.58 107841.80 12505.61 114266.60 12496.51  359.817   21.546  370.715   20.886 -10.89816 30.00804 
1 1 1    3   -9    3 o   76.475   5.2810  4768.26  650.471  5783.08  983.352  3978.75  867.341   84.052   7.2917   69.527   7.8346 14.52521 10.70282 
1 1 1    3   -9    4 o  263.030   7.6552 56228.56  3263.02 54841.77  4615.18 57614.66  4614.02  259.351   10.981  265.867   10.709 -6.516144 15.33856 
1 1 1    3   -9    5 o  523.662   14.668 224667.50 12447.51 222611.20 17604.33 226723.41 17602.55  518.293   20.960  523.167   20.762 -4.874329 29.50246 
1 1 1    3   -9    6 o  204.677   8.8834 34084.52  2946.50   0.0000   0.0000 34084.52  2946.50  ?   ?   204.677   8.8834 0.000000 8.883440 
1 1 1    3   -9    7 o  369.430   14.919 111901.40  8931.53 114888.10 12621.14 108905.10 12641.06  371.619   21.044  361.496   21.679 10.12292 30.21300 
1 1 1    3   -9    8 o  285.507   11.859 66561.38  5486.89   0.0000   0.0000 66561.38  5486.89  ?   ?   285.507   11.859 0.000000 11.85917 
1 1 1    3   -9    9 o  371.154   11.933 112547.40  7176.98 108682.80 12421.45 114484.00  8793.32  360.888   21.334  373.591   14.524 -12.70349 25.80916 
1 1 1    3   -9   10 o  234.380   6.7032 44638.05  2546.00 41720.47  3585.97 47603.70  3615.39  226.229   9.7814  241.734   9.2292 -15.50507 13.44820 
1 1 1    3   -9   11 o  324.849   19.058 88012.23  9988.82 88012.23  9988.82   0.0000   0.0000  324.849   19.058  ?   ?  0.000000 19.05818 
1 1 1    3   -9   12 o  294.510   12.378 71211.37  5907.40 77741.82  8344.72 64650.76  8363.96  305.556   16.918  277.730   18.692 27.82541 25.21198 
1 1 1    3   -9   13 o  108.879   6.1016  9672.54  1072.24  9770.49  1489.98  9567.34  1544.22  109.079   8.4962  107.859   8.9147 1.220184 12.31489 
1 1 1    3   -9   14 o   87.594   4.2654  6231.01  605.472  6505.28  817.211  5897.23  901.518   89.245   5.6802   84.829   6.6103 4.416061 8.715497 
1 1 1    3   -9   15 o  133.727   7.0588 14636.57  1524.28 18301.77  2143.35 10885.94  2168.18  149.160   8.9079  114.140   11.897 35.01951 14.86222 
1 1 1    3   -9   16 o  134.856   9.9956 15059.17  2168.86 15059.17  2168.86   0.0000   0.0000  134.856   9.9956  ?   ?  0.000000 9.995583 
1 1 1    3   -9   17 o  121.083   5.7622 11948.53  1130.65 15650.25  1665.75  8786.13  1539.64  138.107   7.4706  102.946   9.3303 35.16147 11.95263 
1 1 1    3   -9   18 o  169.758   8.1321 23659.09  2237.13   0.0000   0.0000 23659.09  2237.13  ?   ?   169.758   8.1321 0.000000 8.132127 
1 1 1    3   -9   19 o   71.929   8.9289  4326.73  1018.39   0.0000   0.0000  4326.73  1018.39  ?   ?    71.929   8.9289 0.000000 8.928888 
1 1 1    3   -9   20 o   96.309   5.8940  7590.25  915.467  7590.25  915.467   0.0000   0.0000   96.309   5.8940  ?   ?  0.000000 5.894036 
1 1 1    3   -9   21 o  166.071   7.8358 22601.22  2108.80 24171.46  3109.39 21263.84  2869.59  170.354   11.328  159.803   11.151 10.55084 15.89544 
1 1 1    3   -9   22 o   91.370   6.5950  6873.73  969.951  6873.73  969.951   0.0000   0.0000   91.370   6.5950  ?   ?  0.000000 6.595026 
1 1 1    3   -9   23 o   64.837   6.5758  3479.39  681.363  3007.93  1236.54  3684.95  816.501   58.482   13.343   66.488   7.7218 -8.006432 15.41591 
1 1 1    3   -9   24 o  118.728   4.9353 11521.01  949.562 12284.59  1388.06 10849.33  1301.85  121.858   7.0593  114.498   7.0506 7.360680 9.977175 
1 1 1    3   -9   25 o   16.050   7.3122 -259.3369  419.324 -132.7742  478.422 -678.7792  870.953   18.493   8.1606   22.159   10.256 -3.666248 13.10663 
1 1 1    3   -8    0 o   89.113   5.4985  6470.92  790.156  5570.06  1118.64  7367.95  1116.26   82.293   8.5112   94.922   7.3131 -12.62902 11.22151 
1 1 1    3   -8    1 o  180.957   8.0778 26641.19  2368.78 26541.62  3352.00 26740.51  3347.92  179.872   11.561  180.559   11.502 -0.6869202 16.30789 
1 1 1    3   -8    2 o  222.184   7.6527 40144.29  2755.39 38004.84  4767.22 41217.55  3376.51  214.892   13.762  224.945   9.2626 -10.05322 16.58870 
1 1 1    3   -8    3 f  251.581   7.3272 51447.30  2987.23 53057.89  4226.92 49840.28  4222.24  255.105   10.225  247.201   10.540 7.903931 14.68449 
1 1 1    3   -8    4 o  231.007   9.7106 43466.05  3635.17 48592.05  5141.55 38342.63  5140.26  243.389   13.084  215.734   14.792 27.65469 19.74847 
1 1 1    3   -8    5 f  119.747   8.8758 11730.06  1710.11 11730.06  1710.11   0.0000   0.0000  119.747   8.8758  ?   ?  0.000000 8.875773 
1 1 1    3   -8    6 o  148.581   7.1635 17933.96  1724.82 20160.73  2435.10 15691.90  2443.45  157.083   9.6123  138.314   10.992 18.76944 14.60207 
1 1 1    3   -8    7 o  371.587   14.955 113127.50  9005.35 118500.20 12732.38 107749.60 12738.60  377.798   20.878  359.740   21.956 18.05719 30.29786 
1 1 1    3   -8    8 o  114.963   6.1340 10759.79  1138.64  9983.28  1591.95 11573.13  1629.26  110.413   8.9748  118.992   8.5052 -8.579353 12.36474 
1 1 1    3   -8    9 o  466.802   18.626 179813.20 14090.00 183683.70 19919.09 175937.09 19933.45  466.874   26.436  456.470   27.068 10.40353 37.83588 
1 1 1    3   -8   10 o  113.182   6.7089 10442.23  1225.03 11815.80  1680.93  8886.34  1789.01  120.194   8.6885  103.836   10.789 16.35809 13.85281 
1 1 1    3   -8   11 o  333.363   9.6208 90560.53  5197.36 90374.00  7338.61 90748.25  7361.80  332.067   13.637  332.750   13.652 -0.6827087 19.29682 
1 1 1    3   -8   12 o  322.160   13.447 85176.83  7020.32 96071.77  9920.59 74248.28  9935.88  339.963   18.072  297.539   20.736 42.42426 27.50634 
1 1 1    3   -8   13 o   78.834   5.1270  5068.41  651.419  4149.50  887.442  6142.00  959.234   70.944   7.8507   86.613   6.8911 -15.66949 10.44612 
1 1 1    3   -8   14 o  206.078   7.3925 34612.77  2468.76 34108.88  4289.54 34862.34  3018.85  202.903   13.116  206.524   9.0202 -3.621613 15.91822 
1 1 1    3   -8   15 o   74.541   4.1457  4526.21  498.800  4021.69  703.649  5035.80  707.184   69.995   6.2699   78.477   5.5975 -8.482124 8.404943 
1 1 1    3   -8   16 f  140.347   6.6295 16069.68  1507.79 18332.16  2178.31 13988.61  2089.15  149.198   9.0523  130.016   9.9920 19.18205 13.48272 
1 1 1    3   -8   17 o  195.157   8.9900 31286.33  2843.15 27367.87  4041.96 35123.83  4000.00  180.327   13.940  205.331   12.074 -25.00336 18.44212 
1 1 1    3   -8   18 o  149.566   4.8556 18205.22  1176.87 18489.22  1669.44 17924.67  1659.30  150.403   6.8495  148.077   6.9148 2.326294 9.732940 
1 1 1    3   -8   19 o  112.311   9.3321 10480.70  1683.10   0.0000   0.0000 10480.70  1683.10  ?   ?   112.311   9.3321 0.000000 9.332128 
1 1 1    3   -8   20 o  252.307   10.918 52830.90  4464.18   0.0000   0.0000 52830.90  4464.18  ?   ?   252.307   10.918 0.000000 10.91833 
1 1 1    3   -8   21 o   47.129   7.2434  1857.19  535.503  1857.19  535.503   0.0000   0.0000   47.129   7.2434  ?   ?  0.000000 7.243417 
1 1 1    3   -8   22 o  201.452   13.628 34436.37  4422.75 34436.37  4422.75   0.0000   0.0000  201.452   13.628  ?   ?  0.000000 13.62784 
1 1 1    3   -8   23 o  207.961   7.5672 35556.93  2550.19 39506.12  4554.95 33753.84  3077.79  215.775   13.088  201.823   9.4105 13.95230 16.12021 
1 1 1    3   -8   24 o   40.458   4.8690  1355.79  312.822  1405.37  451.121  1309.86  434.160   40.740   7.0907   39.301   7.0772 1.438522 10.01826 
1 1 1    3   -8   25 o   41.181   8.3256  1451.55  536.504  1728.62  640.120  797.424  983.564   44.849   9.1181   34.534   12.969 10.31470 15.85339 
1 1 1    3   -7    0 o   93.766   7.9369  7215.22  1194.69  7215.22  1194.69   0.0000   0.0000   93.766   7.9369  ?   ?  0.000000 7.936893 
1 1 1    3   -7    1 o   66.283   3.4590  3573.46  370.248  3526.99  522.837  3620.21  524.386   65.717   4.9457   66.590   4.8937 -0.8731537 6.957636 
1 1 1    3   -7    2 o  308.430   12.455 78165.16  6225.10 73547.36  8801.18 82788.08  8806.05  296.230   18.425  314.949   17.320 -18.71869 25.28800 
1 1 1    3   -7    3 o  103.266   8.1914  8743.44  1359.54  8743.44  1359.54   0.0000   0.0000  103.266   8.1914  ?   ?  0.000000 8.191379 
1 1 1    3   -7    4 o  152.335   4.7797 18835.94  1179.93 19401.41  1672.07 18275.05  1665.29  154.476   6.6794  149.911   6.8549 4.564774 9.570975 
1 1 1    3   -7    5 o  203.980   8.8750 33891.21  2933.68 33431.37  4155.15 34348.28  4142.58  201.633   12.783  204.440   12.565 -2.807236 17.92405 
1 1 1    3   -7    6 f  117.097   4.4083 11122.54  836.502 11743.97  1186.43 10508.25  1179.59  120.106   6.1159  113.564   6.4361 6.542137 8.878500 
1 1 1    3   -7    7 o  377.849   12.417 116602.50  7602.94 120808.30  9309.39 108178.70 13175.09  383.917   14.963  359.972   22.702 23.94507 27.18953 
1 1 1    3   -7    8 o  192.451   8.2367 30110.11  2568.79 30110.11  2568.79   0.0000   0.0000  192.451   8.2367  ?   ?  0.000000 8.236673 
1 1 1    3   -7    9 o  311.366   12.854 79200.95  6485.84 85905.05  9165.14 72475.66  9179.61  322.671   17.594  295.763   19.257 26.90762 26.08449 
1 1 1    3   -7   10 o  321.663   18.737 85648.55  9724.56 85648.55  9724.56   0.0000   0.0000  321.663   18.737  ?   ?  0.000000 18.73691 
1 1 1    3   -7   11 o  249.657   10.558 50818.87  4271.68 53152.00  6032.00 48471.66  6050.18  254.173   14.707  242.487   15.477 11.68605 21.35078 
1 1 1    3   -7   13 o  304.964   12.044 76175.38  5951.96 69530.60  8402.76 82866.49  8432.00  288.918   18.037  316.181   16.514 -27.26331 24.45499 
1 1 1    3   -7   14 o   95.239   3.8951  7359.95  601.160  7473.44  850.944  7246.86  849.394   95.744   5.5077   94.269   5.5850 1.475487 7.843907 
1 1 1    3   -7   15 o   93.643   3.8783  7117.66  588.532  6965.13  832.418  7270.11  832.201   92.380   5.5867   94.402   5.4632 -2.022797 7.813977 
1 1 1    3   -7   16 o  138.927   7.1646 15795.47  1607.51 14055.40  2298.82 17460.52  2248.71  130.135   11.004  145.531   9.5888 -15.39586 14.59552 
1 1 1    3   -7   17 o   52.058   4.7991  2222.84  400.305  1864.57  743.860  2368.89  474.942   46.700   10.121   53.651   5.5426 -6.951122 11.53963 
1 1 1    3   -7   18 o   89.732   4.7970  6569.26  695.014  7185.41  1182.57  6244.14  859.031   93.331   7.8929   87.286   6.1116 6.045120 9.982465 
1 1 1    3   -7   19 o   85.084   5.8360  5934.15  799.810  6243.99  1089.28  5571.69  1178.15   86.900   7.8188   81.764   9.0430 5.136047 11.95446 
1 1 1    3   -7   20 o   79.022   8.8314  5207.24  1111.58   0.0000   0.0000  5207.24  1111.58  ?   ?    79.022   8.8314 0.000000 8.831365 
1 1 1    3   -7   21 o  182.745   8.5712 27415.13  2538.31   0.0000   0.0000 27415.13  2538.31  ?   ?   182.745   8.5712 0.000000 8.571208 
1 1 1    3   -7   23 o   83.726   6.3054  5771.62  849.238  5771.62  849.238   0.0000   0.0000   83.726   6.3054  ?   ?  0.000000 6.305369 
1 1 1    3   -7   24 o   54.744   6.2649  2488.67  545.779  2325.71  651.803  2870.98  998.344   52.519   7.9034   57.551   11.107 -5.032429 13.63183 
1 1 1    3   -7   25 o   22.461   7.7362  381.582  341.183  339.646  377.665  567.723  795.674   22.242   8.0918   30.333   11.601 -8.090727 14.14409 
1 1 1    3   -6    0 o   89.846   7.7419  6636.02  1116.21  6636.02  1116.21   0.0000   0.0000   89.846   7.7419  ?   ?  0.000000 7.741928 
1 1 1    3   -6    2 o   38.500   3.7549  1214.40  231.283  1352.92  403.789  1146.76  282.152   40.275   6.4010   37.267   4.7824 3.008160 7.990241 
1 1 1    3   -6    3 f  309.021   10.058 78281.69  5036.96 77258.92  6169.52 80326.16  8722.76  306.059   12.439  308.991   17.492 -2.931305 21.46394 
1 1 1    3   -6    4 o  195.696   12.312 31648.70  3884.58 31648.70  3884.58   0.0000   0.0000  195.696   12.312  ?   ?  0.000000 12.31194 
1 1 1    3   -6    5 o  209.710   9.0750 35909.74  3084.03 33828.68  4362.61 37988.66  4360.36  202.211   13.389  214.581   12.595 -12.36954 18.38178 
1 1 1    3   -6    6 o  251.713   7.4467 51557.94  3037.58 61660.95  4295.82 41455.18  4295.77  274.876   9.6439  224.676   11.840 50.20074 15.27085 
1 1 1    3   -6    7 o  372.339   21.584 115938.90 12967.45   0.0000   0.0000 115938.90 12967.45  ?   ?   372.339   21.584 0.000000 21.58373 
1 1 1    3   -6    8 o   88.116   4.5468  6314.73  647.041  6314.73  647.041   0.0000   0.0000   88.116   4.5468  ?   ?  0.000000 4.546804 
1 1 1    3   -6    9 o  109.377   6.0261  9739.93  1064.00  9299.23  1513.35 10170.72  1496.24  106.564   8.8433  111.540   8.3381 -4.975784 12.15436 
1 1 1    3   -6   10 o  240.240   10.019 46998.84  3900.74 48163.71  5524.76 45840.93  5508.23  242.202   14.137  236.197   14.460 6.004333 20.22295 
1 1 1    3   -6   11 o  299.219   8.5915 72828.42  4165.93 69174.58  5891.07 76483.38  5891.96  290.985   12.493  306.092   11.878 -15.10706 17.23857 
1 1 1    3   -6   12 o  245.794   10.274 49252.12  4092.20 48763.12  5776.33 49744.84  5798.23  243.365   14.716  245.836   14.620 -2.470978 20.74394 
1 1 1    3   -6   13 o  147.599   5.6119 17689.04  1342.30 17277.38  1640.88 18521.72  2333.74  145.790   6.9454  150.424   9.6241 -4.634933 11.86849 
1 1 1    3   -6   14 o  187.531   6.6517 28601.23  2021.44 25909.77  3486.87 29963.71  2480.88  177.307   12.210  191.789   7.9823 -14.48166 14.58755 
1 1 1    3   -6   15 o  331.290   13.449 90645.95  7220.52 88606.23 10200.50 92694.38 10222.26  323.639   19.541  331.340   19.119 -7.700623 27.33838 
1 1 1    3   -6   16 o   86.071   7.8669  6101.42  1085.14   0.0000   0.0000  6101.42  1085.14  ?   ?    86.071   7.8669 0.000000 7.866893 
1 1 1    3   -6   17 o  193.365   6.1357 30480.21  1922.64 30247.87  2722.74 30711.29  2715.32  192.027   8.7496  193.516   8.6586 -1.489899 12.30963 
1 1 1    3   -6   18 o  145.822   7.0351 17379.81  1662.46 16587.86  2323.58 18210.38  2379.56  141.440   10.206  148.307   9.9588 -6.866699 14.25974 
1 1 1    3   -6   19 o   98.816   5.1740  7975.58  825.651  8400.45  1008.93  7114.21  1436.57  101.252   6.1785   92.349   9.7466 8.903557 11.53993 
1 1 1    3   -6   20 o   67.169   4.0291  3682.27  436.541  3610.51  622.873  3751.54  611.995   66.240   5.8632   67.569   5.6407 -1.328911 8.136027 
1 1 1    3   -6   21 o  114.382   10.168 10888.28  1865.12 10888.28  1865.12   0.0000   0.0000  114.382   10.168  ?   ?  0.000000 10.16820 
1 1 1    3   -6   22 o  140.494   10.157 16396.97  2297.01   0.0000   0.0000 16396.97  2297.01  ?   ?   140.494   10.157 0.000000 10.15744 
1 1 1    3   -6   23 o   81.378   11.325  5647.11  1453.06  5647.11  1453.06   0.0000   0.0000   81.378   11.325  ?   ?  0.000000 11.32540 
1 1 1    3   -6   25 o   39.373   5.8857  1299.20  364.010  1214.38  490.111  1403.55  543.612   37.536   8.2796   40.346   8.5785 -2.810047 11.92240 
1 1 1    3   -6   26 o   99.917   4.7612  8147.29  770.919  7848.15  1133.75  8404.55  1051.39   97.357   7.2379  100.982   6.4587 -3.625809 9.700583 
1 1 1    3   -5    1 o  209.574   12.998 36403.35  4392.60 36403.35  4392.60   0.0000   0.0000  209.574   12.998  ?   ?  0.000000 12.99799 
1 1 1    3   -5    2 o  277.611   16.596 64618.48  7431.81 64618.48  7431.81   0.0000   0.0000  277.611   16.596  ?   ?  0.000000 16.59572 
1 1 1    3   -5    4 o  121.157   8.8906 12070.21  1733.37   0.0000   0.0000 12070.21  1733.37  ?   ?   121.157   8.8906 0.000000 8.890573 
1 1 1    3   -5    5 o  212.674   13.141 37508.14  4506.61 37508.14  4506.61   0.0000   0.0000  212.674   13.141  ?   ?  0.000000 13.14053 
1 1 1    3   -5    6 o  108.057   8.3497  9582.81  1450.77  9582.81  1450.77   0.0000   0.0000  108.057   8.3497  ?   ?  0.000000 8.349688 
1 1 1    3   -5    7 o  249.824   9.3842 50925.80  3799.16   0.0000   0.0000 50925.80  3799.16  ?   ?   249.824   9.3842 0.000000 9.384198 
1 1 1    3   -5    8 o  239.402   6.9009 46574.95  2677.27 47795.82  3787.25 45355.39  3785.21  242.181   9.6500  235.882   9.9024 6.299423 13.82675 
1 1 1    3   -5    9 o  397.586   22.896 131915.00 14689.31 131915.00 14689.31   0.0000   0.0000  397.586   22.896  ?   ?  0.000000 22.89569 
1 1 1    3   -5   10 o  161.157   10.653 21251.23  2766.53   0.0000   0.0000 21251.23  2766.53  ?   ?   161.157   10.653 0.000000 10.65335 
1 1 1    3   -5   11 o   59.543   3.7010  2885.80  355.342  2937.84  501.747  2833.44  503.317   59.947   5.2169   58.851   5.3355 1.095264 7.462180 
1 1 1    3   -5   12 o  349.105   14.117 99836.78  7986.67 101981.90 11288.38 97686.74 11301.36  350.405   19.962  342.720   20.442 7.684875 28.57177 
1 1 1    3   -5   13 o  284.375   8.2536 65805.34  3803.56 64070.53  5379.29 67539.84  5378.80  279.969   11.857  287.514   11.544 -7.545288 16.54841 
1 1 1    3   -5   14 o  311.310   9.0106 79015.92  4545.75 78373.52  6429.60 79657.96  6427.73  309.057   12.838  311.612   12.729 -2.555145 18.07843 
1 1 1    3   -5   15 o  345.288   13.940 98471.68  7800.25 101316.10 11048.78 95645.23 11013.75  346.441   19.762  336.199   20.311 10.24207 28.33845 
1 1 1    3   -5   16 o   27.503   5.5004  636.998  236.579  957.390  464.415  524.719  274.925   33.579   8.5207   24.950   6.6708 8.629232 10.82135 
1 1 1    3   -5   17 o  194.822   5.7221 30911.80  1806.56 31442.50  2561.86 30386.86  2547.92  195.995   8.0659  192.654   8.1612 3.341278 11.47449 
1 1 1    3   -5   18 o  235.730   14.725 46908.92  5596.77   0.0000   0.0000 46908.92  5596.77  ?   ?   235.730   14.725 0.000000 14.72468 
1 1 1    3   -5   19 o   88.345   4.0061  6343.77  573.539  6576.98  820.638  6121.09  801.899   89.637   5.6788   86.450   5.7569 3.187500 8.086469 
1 1 1    3   -5   20 o   29.319   5.6513  724.997  258.767  581.288  339.741  923.556  399.346   26.312   7.5645   32.895   7.6380 -6.583208 10.74991 
1 1 1    3   -5   21 o   46.566   12.147  1875.32  926.210  1875.32  926.210   0.0000   0.0000   46.566   12.147  ?   ?  0.000000 12.14688 
1 1 1    3   -5   22 o  101.620   6.5877  8471.17  1079.01 10143.43  1784.37  7507.19  1354.77  110.386   10.087   95.144   8.8898 15.24210 13.44495 
1 1 1    3   -5   23 o  184.105   12.477 28740.17  3700.41   0.0000   0.0000 28740.17  3700.41  ?   ?   184.105   12.477 0.000000 12.47670 
1 1 1    3   -5   24 o   81.066   5.3761  5392.63  702.244  5611.65  854.295  4936.27  1233.17   82.481   6.4426   76.280   10.234 6.200684 12.09309 
1 1 1    3   -5   25 o  190.380   8.4734 30187.27  2614.18 30187.27  2614.18   0.0000   0.0000  190.380   8.4734  ?   ?  0.000000 8.473397 
1 1 1    3   -5   26 o   64.895   16.091  3830.35  1683.80  3830.35  1683.80   0.0000   0.0000   64.895   16.091  ?   ?  0.000000 16.09074 
1 1 1    3   -4    0 o  414.595   24.310 146669.80 16261.68   0.0000   0.0000 146669.80 16261.68  ?   ?   414.595   24.310 0.000000 24.31019 
1 1 1    3   -4    1 o  209.708   12.934 36264.69  4373.86   0.0000   0.0000 36264.69  4373.86  ?   ?   209.708   12.934 0.000000 12.93357 
1 1 1    3   -4    6 o   77.889   7.3439  4989.09  916.016  4989.09  916.016   0.0000   0.0000   77.889   7.3439  ?   ?  0.000000 7.343942 
1 1 1    3   -4    7 o  178.860   5.6366 26001.64  1633.76 24494.67  2310.28 27509.14  2310.69  173.296   8.2266  183.717   7.7614 -10.42059 11.30996 
1 1 1    3   -4    8 o  268.224   7.3817 58527.89  3208.57 58929.59  4538.43 58126.48  4536.78  268.608   10.426  266.757   10.495 1.850586 14.79357 
1 1 1    3   -4    9 o  150.526   7.1641 18411.96  1747.54 17397.20  2475.76 19419.59  2467.05  145.699   10.557  154.071   9.9340 -8.371750 14.49618 
1 1 1    3   -4   10 o   93.075   3.8759  7024.41  584.604  7255.57  828.871  6795.59  824.656   94.403   5.4411   91.338   5.5984 3.064987 7.806891 
1 1 1    3   -4   11 o  402.842   15.724 133120.50 10264.61 122504.70 14510.02 143754.91 14522.70  382.909   23.497  415.841   21.625 -32.93109 31.93413 
1 1 1    3   -4   12 o  560.163   17.513 258455.91 15897.25 256121.50 19470.28 263124.41 27534.23  555.251   21.638  555.166   30.725 0.8508301E-01 37.57967 
1 1 1    3   -4   13 o  265.937   11.105 57731.87  4785.92   0.0000   0.0000 57731.87  4785.92  ?   ?   265.937   11.105 0.000000 11.10531 
1 1 1    3   -4   14 o  306.591   10.228 76740.99  5081.77 69301.13  8811.08 80449.31  6220.64  288.139   18.976  313.399   12.248 -25.26050 22.58583 
1 1 1    3   -4   15 o   35.437   6.0040  1049.07  332.473  967.091  537.362  1099.92  423.200   33.912   9.4340   36.088   7.4821 -2.175594 12.04086 
1 1 1    3   -4   16 o   40.015   5.9630  1331.26  374.863  917.515  584.088  1621.03  488.816   33.296   10.012   44.050   7.0882 -10.75340 12.26724 
1 1 1    3   -4   17 o  104.530   8.7650  9018.18  1471.02   0.0000   0.0000  9018.18  1471.02  ?   ?   104.530   8.7650 0.000000 8.764970 
1 1 1    3   -4   18 o  167.277   5.4496 22792.54  1477.26 23077.65  2097.25 22511.79  2081.16  167.878   7.7091  165.799   7.7459 2.079285 10.92831 
1 1 1    3   -4   19 o   20.984   5.9368  368.481  210.940  360.834  318.583  374.451  281.478   21.891   7.4778   21.718   7.0179 0.1739330 10.25515 
1 1 1    3   -4   20 o  109.121   5.1498  9707.24  910.662  8703.71  1124.73 11617.34  1551.70  102.880   6.7843  118.574   8.1244 -15.69345 10.58450 
1 1 1    3   -4   21 o  111.755   5.3308 10180.51  965.409 11310.37  1800.07  9724.30  1143.83  116.637   9.6090  108.872   6.5131 7.765388 11.60832 
1 1 1    3   -4   22 o  228.944   10.076 43295.57  3738.44 43748.78  5383.89 42873.59  5195.06  227.299   14.695  225.258   14.306 2.040909 20.50857 
1 1 1    3   -4   23 o   57.208   10.516  2810.46  938.989   0.0000   0.0000  2810.46  938.989  ?   ?    57.208   10.516 0.000000 10.51617 
1 1 1    3   -4   24 o   67.230   6.4461  3739.65  693.674   0.0000   0.0000  3739.65  693.674  ?   ?    67.230   6.4461 0.000000 6.446055 
1 1 1    3   -4   25 o   92.440   6.5685  7076.72  977.563  7076.72  977.563   0.0000   0.0000   92.440   6.5685  ?   ?  0.000000 6.568459 
1 1 1    3   -4   26 o  105.207   13.380  9622.38  2229.64  9622.38  2229.64   0.0000   0.0000  105.207   13.380  ?   ?  0.000000 13.38045 
1 1 1    3   -3    0 o  172.095   5.4825 24047.01  1528.99 24910.91  2162.46 23183.35  2162.17  174.989   7.6257  168.788   7.9048 6.201889 10.98353 
1 1 1    3   -3    1 o  194.651   6.9148 30801.44  2181.19 31631.30  2671.08 29140.50  3778.86  197.106   8.3624  188.238   12.458 8.868423 15.00467 
1 1 1    3   -3    6 o  118.744   4.1224 11448.08  793.275 11256.68  1121.92 11639.44  1121.81  117.476   5.9122  119.615   5.7873 -2.139969 8.273243 
1 1 1    3   -3    7 f  192.844   5.9930 30251.54  1872.87 29256.20  2648.51 31247.08  2648.77  189.245   8.6362  195.629   8.3552 -6.383957 12.01632 
1 1 1    3   -3    8 o   85.951   5.0633  6019.54  702.134  7361.99  997.574  4701.60  988.425   94.927   6.5244   75.522   8.2085 19.40531 10.48562 
1 1 1    3   -3    9 o  182.686   5.5778 27093.78  1651.30 26996.47  2335.52 27191.04  2335.06  182.181   7.9109  182.839   7.8809 -0.6579895 11.16646 
1 1 1    3   -3   10 o  192.613   6.7587 30130.03  2109.62 28082.94  3650.04 31156.88  2585.13  185.075   12.239  195.766   8.1487 -10.69112 14.70375 
1 1 1    3   -3   11 o  547.144   21.721 248270.70 19259.39 250885.91 27233.23 245654.00 27240.56  542.761   31.092  536.752   31.455 6.009583 44.22787 
1 1 1    3   -3   12 o  106.288   4.1286  9161.98  711.123  9151.14  1006.50  9172.79  1004.86  106.013   5.8818  106.140   5.8649 -0.1273880 8.306142 
1 1 1    3   -3   13 o  280.463   9.2059 64057.67  4184.08 64382.14  5124.52 63408.81  7246.80  280.822   11.261  277.126   16.207 3.695526 19.73519 
1 1 1    3   -3   15 o  407.213   16.319 137697.59 10768.60 134150.59 15219.28 141253.80 15238.93  395.938   23.831  406.867   23.209 -10.92947 33.26480 
1 1 1    3   -3   16 o  217.274   9.3974 38657.80  3308.80 38879.37  4667.10 38433.90  4691.69  216.344   13.378  215.036   13.533 1.308014 19.02882 
1 1 1    3   -3   17 o  192.883   8.6008 30487.13  2688.36 30689.86  3786.91 30281.15  3817.11  192.064   12.231  190.699   12.420 1.365448 17.43084 
1 1 1    3   -3   18 f  109.374   4.3714  9726.34  774.808  9311.62  1099.93 10134.82  1091.61  106.620   6.3955  111.306   6.0749 -4.685875 8.820827 
1 1 1    3   -3   19 o  103.713   4.2648  8746.53  716.787  8766.96  1022.41  8726.78  1005.19  103.461   6.1253  103.239   6.0345 0.2220306 8.598538 
1 1 1    3   -3   20 o  143.179   7.3226 16861.58  1693.36 16836.96  2457.48 16883.83  2336.64  141.861   10.770  142.288   10.201 -0.4276276 14.83461 
1 1 1    3   -3   21 o  162.332   5.4423 21490.49  1431.67 20913.48  2033.16 22057.98  2016.33  159.580   7.8621  163.963   7.5886 -4.383301 10.92695 
1 1 1    3   -3   23 o   85.886   4.5237  6027.53  627.395  5796.52  909.110  6237.61  866.933   83.786   6.7529   87.062   6.1849 -3.276070 9.157260 
1 1 1    3   -3   24 f   75.198   5.6454  4651.19  682.929  3984.23  1401.73  4858.78  782.019   67.313   13.322   76.719   6.3471 -9.405853 14.75661 
1 1 1    3   -3   25 o  113.392   9.4103 10862.27  1713.57   0.0000   0.0000 10862.27  1713.57  ?   ?   113.392   9.4103 0.000000 9.410333 
1 1 1    3   -3   26 o  141.402   8.4650 16652.21  1930.80 16652.21  1930.80   0.0000   0.0000  141.402   8.4650  ?   ?  0.000000 8.465012 
1 1 1    3   -2    0 o  335.429   9.4467 91666.90  5134.96 92045.63  7262.00 91288.19  7261.87  335.201   13.369  333.804   13.425 1.397247 18.94588 
1 1 1    3   -2    1 o  107.605   4.5580  9394.02  794.812  9781.59  1377.18  9200.46  973.255  109.389   7.8205  106.303   5.6702 3.086533 9.659780 
1 1 1    3   -2    2 o  199.430   12.403 32667.27  3988.58   0.0000   0.0000 32667.27  3988.58  ?   ?   199.430   12.403 0.000000 12.40308 
1 1 1    3   -2    3 o  113.152   8.5509 10485.20  1556.37   0.0000   0.0000 10485.20  1556.37  ?   ?   113.152   8.5509 0.000000 8.550920 
1 1 1    3   -2    5 o  191.747   12.071 30321.49  3731.76 30321.49  3731.76   0.0000   0.0000  191.747   12.071  ?   ?  0.000000 12.07124 
1 1 1    3   -2    6 o   84.314   5.3083  5801.44  721.588  5801.44  721.588   0.0000   0.0000   84.314   5.3083  ?   ?  0.000000 5.308290 
1 1 1    3   -2    7 o  169.720   7.6540 23496.15  2105.13 24421.02  2979.45 22574.20  2974.76  172.154   10.733  165.376   11.165 6.777756 15.48766 
1 1 1    3   -2    8 o   73.446   3.9718  4389.89  470.966  5013.36  819.943  4082.91  575.343   78.238   6.5267   70.724   5.0533 7.513916 8.254329 
1 1 1    3   -2    9 o  191.988   5.7210 29930.06  1779.93 30478.24  2517.67 29382.29  2516.73  193.537   8.0275  190.011   8.1734 3.526169 11.45617 
1 1 1    3   -2   10 o  161.923   7.3076 21303.42  1917.51 19402.54  2706.64 23218.80  2716.94  153.888   10.924  168.552   9.9915 -14.66428 14.80453 
1 1 1    3   -2   11 o  558.411   15.499 255701.59 14025.71 257591.00 19835.85 253812.41 19834.86  557.134   21.970  552.934   22.136 4.200317 31.18807 
1 1 1    3   -2   12 o  112.061   4.1337 10184.34  750.667 10619.44  1065.46  9755.48  1057.79  114.234   5.7743  109.458   5.9861 4.775978 8.317160 
1 1 1    3   -2   13 o   78.278   5.5418  4998.87  698.446  4990.20  1018.55  5006.56  959.591   77.896   8.1915   78.095   7.6818 -0.1989594 11.22992 
1 1 1    3   -2   14 o  147.079   7.2045 17592.76  1717.17 15905.24  2440.06 19248.53  2417.00  139.100   10.912  153.302   9.7801 -14.20261 14.65359 
1 1 1    3   -2   15 o  168.825   5.6108 23162.58  1535.03 23291.90  2174.34 23034.10  2167.41  169.046   7.9372  168.105   7.9562 0.9405212 11.23831 
1 1 1    3   -2   16 o  130.057   6.7753 13819.16  1423.03 15040.56  1997.59 12560.68  2027.69  135.249   9.1683  123.310   10.240 11.93927 13.74456 
1 1 1    3   -2   17 o  211.824   6.4586 36593.28  2217.00 36615.21  3139.70 36571.48  3130.94  211.191   9.1740  211.071   9.1536 0.1200256 12.95953 
1 1 1    3   -2   18 o  171.220   5.4039 23882.01  1499.40 24182.30  2129.74 23586.90  2111.32  171.831   7.6483  169.696   7.6776 2.135483 10.83712 
1 1 1    3   -2   19 o  129.050   10.211 13857.18  2117.96 13857.18  2117.96   0.0000   0.0000  129.050   10.211  ?   ?  0.000000 10.21090 
1 1 1    3   -2   20 o  128.056   5.4405 13381.97  1129.00 13030.66  1927.14 13565.56  1393.10  125.094   9.5793  128.525   6.7120 -3.430229 11.69670 
1 1 1    3   -2   21 o   79.759   5.9510  5222.91  763.638  5403.83  1023.45  4995.69  1146.97   80.736   7.9246   77.248   9.3530 3.487595 12.25878 
1 1 1    3   -2   22 o  118.745   11.207 11811.09  2131.06 11811.09  2131.06   0.0000   0.0000  118.745   11.207  ?   ?  0.000000 11.20704 
1 1 1    3   -2   23 o   80.174   4.5052  5255.44  582.962  5188.26  842.008  5317.30  807.914   79.249   6.6170   80.315   6.2568 -1.066788 9.106673 
1 1 1    3   -2   24 o   28.938   9.4817  674.547  512.955   0.0000   0.0000  674.547  512.955  ?   ?    28.938   9.4817 0.000000 9.481707 
1 1 1    3   -2   25 o   92.627   6.9775  7131.90  1039.67  6919.56  1693.09  7260.43  1317.27   89.081   12.037   92.754   8.8719 -3.673599 14.95297 
1 1 1    3   -2   26 o   89.194   11.639  6850.60  1642.21   0.0000   0.0000  6850.60  1642.21  ?   ?    89.194   11.639 0.000000 11.63897 
1 1 1    3   -1    0 o  310.395   11.611 78694.72  5840.31 78694.72  5840.31   0.0000   0.0000  310.395   11.611  ?   ?  0.000000 11.61089 
1 1 1    3   -1    1 o  215.003   6.2760 37543.66  2186.69 36666.28  3092.04 38421.50  3092.86  212.215   8.9911  217.258   8.7847 -5.043671 12.57025 
1 1 1    3   -1    2 o  194.631   5.8765 30758.93  1853.48 30661.27  2620.81 30856.64  2621.63  194.114   8.3315  194.734   8.3076 -0.6198273 11.76563 
1 1 1    3   -1    3 o  254.441   8.5944 52714.34  3543.74 55562.72  6138.77 51290.74  4339.87  259.624   14.651  250.648   10.685 8.975876 18.13289 
1 1 1    3   -1    4 o  123.828   6.2434 12492.13  1248.81   0.0000   0.0000 12492.13  1248.81  ?   ?   123.828   6.2434 0.000000 6.243414 
1 1 1    3   -1    5 o   75.869   4.6813  4691.06  572.736   0.0000   0.0000  4691.06  572.736  ?   ?    75.869   4.6813 0.000000 4.681258 
1 1 1    3   -1    6 o   44.862   6.7333  1675.03  474.394  1675.03  474.394   0.0000   0.0000   44.862   6.7333  ?   ?  0.000000 6.733279 
1 1 1    3   -1    7 o  201.297   12.604 33559.93  4090.86 33559.93  4090.86   0.0000   0.0000  201.297   12.604  ?   ?  0.000000 12.60423 
1 1 1    3   -1    8 o  140.420   6.5778 16041.49  1496.81 16041.49  1496.81   0.0000   0.0000  140.420   6.5778  ?   ?  0.000000 6.577820 
1 1 1    3   -1    9 o  449.245   17.643 166907.20 12844.17 154739.09 18160.32 179086.30 18168.49  426.542   26.403  460.522   24.433 -33.97919 35.97282 
1 1 1    3   -1   10 o  397.817   11.152 129066.00  7189.33 127377.70 10167.04 130754.50 10167.45  393.882   15.928  399.138   15.719 -5.255188 22.37879 
1 1 1    3   -1   11 o  227.050   6.8152 41869.08  2507.58 41193.34  3546.00 42545.02  3546.51  224.936   9.7280  228.614   9.5729 -3.677963 13.64823 
1 1 1    3   -1   12 o  187.326   8.3677 28541.81  2540.14 27292.11  3598.89 29782.39  3585.74  182.381   12.248  190.662   11.661 -8.281342 16.91149 
1 1 1    3   -1   13 o  339.571   13.869 94535.00  7631.80 86460.75 10798.10 102594.00 10787.91  321.783   20.819  351.471   19.011 -29.68826 28.19323 
1 1 1    3   -1   14 o   86.559   4.0505  6078.15  568.163  5983.35  801.960  6173.68  805.057   85.630   5.8137   86.995   5.7429 -1.364693 8.171858 
1 1 1    3   -1   15 o  147.620   7.2215 17747.46  1727.55 19159.82  2430.70 16305.82  2455.75  152.735   9.8734  140.643   10.859 12.09225 14.67653 
1 1 1    3   -1   16 o  143.409   4.8965 16714.93  1137.94 16616.73  1612.57 16812.34  1606.02  142.764   6.9702  143.611   6.9009 -0.8465881 9.808463 
1 1 1    3   -1   17 o  314.865   9.0741 81407.69  4630.04 82099.68  6551.19 80717.10  6544.54  314.102   12.870  311.383   12.970 2.719391 18.27182 
1 1 1    3   -1   18 o   50.064   5.7234  2069.61  455.998  3659.35  784.584  1258.69  560.357   66.459   7.4113   38.357   9.1442 28.10196 11.77041 
1 1 1    3   -1   19 o  126.983   6.6927 13223.66  1372.36   0.0000   0.0000 13223.66  1372.36  ?   ?   126.983   6.6927 0.000000 6.692743 
1 1 1    3   -1   20 o  168.035   6.4273 23116.40  1750.18 23321.99  3009.09 23011.29  2151.54  166.701   11.204  167.200   7.9407 -0.4990234 13.73252 
1 1 1    3   -1   21 o  123.428   6.5392 12493.51  1303.29 11285.33  1790.23 13855.84  1901.01  116.484   9.5684  129.286   9.1323 -12.80225 13.22697 
1 1 1    3   -1   22 o  131.406   4.8553 14062.35  1033.93 14071.29  1488.91 14054.03  1436.86  130.898   7.0450  130.878   6.7982 0.2032471E-01 9.790139 
1 1 1    3   -1   23 o   63.909   13.827  3622.45  1390.46  3622.45  1390.46   0.0000   0.0000   63.909   13.827  ?   ?  0.000000 13.82739 
1 1 1    3   -1   25 o  157.284   5.6034 20311.47  1428.21 19811.77  2031.06 20800.23  2008.71  154.006   8.1674  158.174   7.8365 -4.168503 11.31893 
1 1 1    3   -1   26 o   28.260   12.487 -229.7836  1123.71   0.0000   0.0000 -229.7836  1123.71  ?   ?    28.260   12.487 0.000000 12.48686 
1 1 1    3    0    0 o  246.061   6.9281 49198.87  2762.58 47787.59  3906.24 50611.07  3907.51  242.138   9.9550  249.229   9.6749 -7.091309 13.88182 
1 1 1    3    0    1 o  105.941   4.6972  9105.88  806.418  8748.82  987.677  9819.93  1396.70  103.636   5.9054  109.601   7.9170 -5.965569 9.876913 
1 1 1    3    0    2 o  455.905   14.675 170645.80 10842.24 173782.70 18779.48 169077.41 13278.92  453.374   25.666  452.255   18.119 1.118805 31.41687 
1 1 1    3    0    3 o  305.404   8.6905 75956.95  4301.06 75627.23  6082.49 76286.69  6082.75  303.961   12.348  305.297   12.295 -1.335693 17.42533 
1 1 1    3    0    4 o  175.387   7.8600 25042.95  2233.97 25599.65  3160.06 24486.77  3158.57  176.571   11.100  172.622   11.354 3.949020 15.87894 
1 1 1    3    0    5 o  171.755   7.5566 24032.96  2103.24 27186.73  2977.22 20890.95  2971.66  182.010   10.134  159.144   11.603 22.86581 15.40521 
1 1 1    3    0    6 o  204.492   8.8219 34190.54  2923.43   0.0000   0.0000 34190.54  2923.43  ?   ?   204.492   8.8219 0.000000 8.821868 
1 1 1    3    0    7 o   25.849   4.7694  560.010  192.426   0.0000   0.0000  560.010  192.426  ?   ?    25.849   4.7694 0.000000 4.769433 
1 1 1    3    0    8 o   79.549   7.4482  5197.29  948.983  5197.29  948.983   0.0000   0.0000   79.549   7.4482  ?   ?  0.000000 7.448241 
1 1 1    3    0    9 o  213.066   9.0430 36975.36  3122.34 36975.36  3122.34   0.0000   0.0000  213.066   9.0430  ?   ?  0.000000 9.042957 
1 1 1    3    0   10 o  151.210   5.0655 18550.91  1241.24 18438.13  1755.23 18663.72  1755.54  150.649   7.1897  151.570   7.1473 -0.9211731 10.13785 
1 1 1    3    0   11 o  115.521   8.7968 10918.61  1634.42 10918.61  1634.42   0.0000   0.0000  115.521   8.7968  ?   ?  0.000000 8.796789 
1 1 1    3    0   12 o  448.871   17.962 166229.00 13065.38 158451.30 18481.15 174000.00 18473.32  433.027   26.464  454.727   25.167 -21.69992 36.51981 
1 1 1    3    0   13 o   88.508   4.0713  6354.09  583.952  6008.63  819.798  6709.91  832.003   85.814   5.9315   90.729   5.6875 -4.915497 8.217709 
1 1 1    3    0   14 o  269.307   11.265 59351.90  4916.31 61741.63  6944.09 56950.27  6961.37  272.958   15.766  261.845   16.490 11.11343 22.81400 
1 1 1    3    0   15 o   90.452   4.1058  6641.03  601.831  6475.76  850.643  6806.67  851.593   89.039   5.9292   91.313   5.7849 -2.273399 8.283768 
1 1 1    3    0   16 o   57.795   4.5122  2730.42  419.254  2463.72  521.031  3220.26  706.135   54.688   5.9764   62.433   7.1060 -7.744595 9.285076 
1 1 1    3    0   17 o  135.247   5.6480 14903.02  1237.88 14492.01  1521.88 15706.60  2127.98  132.976   7.0880  137.819   9.5877 -4.842987 11.92326 
1 1 1    3    0   18 o   30.939   7.3055  814.875  360.419  683.912  634.876  877.154  437.808   30.284   10.546   32.093   8.3415 -1.808762 13.44617 
1 1 1    3    0   19 o  123.697   4.5328 12454.56  908.611 12777.51  1292.76 12139.29  1277.32  124.847   6.4114  121.660   6.5023 3.186493 9.131615 
1 1 1    3    0   20 o   69.000   5.9305  3920.97  656.689  4003.97  864.455  3807.72  1009.79   69.324   7.8322   67.137   9.5507 2.187775 12.35147 
1 1 1    3    0   21 o   44.988   4.7933  1666.38  344.065  1797.41  494.331  1543.25  479.185   46.398   6.7742   42.850   7.1530 3.548195 9.851612 
1 1 1    3    0   22 o   50.831   7.1579  2158.99  573.295  340.341  1254.20  2639.35  644.575   33.847   14.009   56.281   7.2349 -22.43367 15.76669 
1 1 1    3    0   23 o  160.284   7.8560 21225.73  2040.54 22406.04  3010.94 20223.15  2775.00  162.543   11.505  154.597   11.151 7.946732 16.02259 
1 1 1    3    0   24 f  108.103   6.6752  9663.60  1163.66  9103.59  1533.77 10423.17  1786.27  103.974   9.1978  110.913   10.047 -6.939011 13.62153 
1 1 1    3    0   25 o   66.565   7.1319  3703.36  757.339  3741.73  937.742  3631.38  1284.27   66.345   8.9505   63.867   12.854 2.478260 15.66287 
1 1 1    3    1    0 o  219.448   8.8384 39202.30  3143.11 47427.26  4453.09 31036.58  4437.02  241.003   11.402  194.048   14.209 46.95499 18.21803 
1 1 1    3    1    1 o  285.026   11.630 66367.03  5371.82 69376.42  7599.44 63361.66  7594.37  289.863   16.244  276.720   17.018 13.14352 23.52588 
1 1 1    3    1    2 o  198.780   8.6004 32169.05  2770.41 34353.63  3920.36 29989.81  3915.56  204.644   11.872  190.980   12.725 13.66386 17.40317 
1 1 1    3    1    3 o  330.470   19.309 91124.23 10295.52   0.0000   0.0000 91124.23 10295.52  ?   ?   330.470   19.309 0.000000 19.30870 
1 1 1    3    1    4 o  169.820   6.2530 23443.96  1720.82 24036.72  2108.49 22261.58  2977.94  171.821   7.5725  164.510   11.238 7.311676 13.55088 
1 1 1    3    1    5 o  137.506   4.6812 15356.20  1043.12 14993.77  1474.68 15719.14  1475.71  135.706   6.7056  138.965   6.5530 -3.258804 9.375902 
1 1 1    3    1    6 o   70.888   7.2842  4140.41  824.868   0.0000   0.0000  4140.41  824.868  ?   ?    70.888   7.2842 0.000000 7.284152 
1 1 1    3    1    7 o  137.926   9.6602 15644.21  2145.55   0.0000   0.0000 15644.21  2145.55  ?   ?   137.926   9.6602 0.000000 9.660229 
1 1 1    3    1    8 o  184.900   8.2029 27851.72  2457.88   0.0000   0.0000 27851.72  2457.88  ?   ?   184.900   8.2029 0.000000 8.202897 
1 1 1    3    1    9 o  339.835   13.434 94575.07  7398.17 94575.07  7398.17   0.0000   0.0000  339.835   13.434  ?   ?  0.000000 13.43383 
1 1 1    3    1   10 o  273.772   16.189 61759.46  7150.26 61759.46  7150.26   0.0000   0.0000  273.772   16.189  ?   ?  0.000000 16.18869 
1 1 1    3    1   11 o  312.491   12.737 79813.48  6450.21 78016.27  9126.80 81606.90  9117.17  306.982   18.432  314.149   17.984 -7.166504 25.75143 
1 1 1    3    1   12 o  271.131   9.1057 59854.66  4000.83 58507.27  4897.16 62558.83  6937.69  267.713   11.288  275.474   15.605 -7.760468 19.25979 
1 1 1    3    1   13 o  400.935   16.085 132552.20 10451.00 132838.91 14772.59 132264.91 14787.29  397.157   23.052  396.245   23.129 0.9121704 32.65517 
1 1 1    3    1   14 o  131.611   6.7700 14127.72  1439.01 14215.85  2029.34 14038.58  2040.84  131.592   9.5821  130.744   9.7015 0.8485107 13.63586 
1 1 1    3    1   15 f  208.647   6.4180 35441.14  2170.05 35289.02  3069.32 35593.19  3068.50  207.700   9.1190  208.602   9.0772 -0.9022827 12.86671 
1 1 1    3    1   16 o  175.001   6.6019 24976.34  1872.26 24339.44  2295.98 26240.39  3234.56  172.449   8.2158  177.937   11.276 -5.488220 13.95140 
1 1 1    3    1   17 o   62.759   5.6794  3236.23  571.349  2961.63  855.477  3457.34  767.657   59.330   9.1953   64.570   7.4746 -5.240379 11.85002 
1 1 1    3    1   18 o   80.556   4.1351  5290.21  537.993  5081.97  757.943  5501.65  763.765   78.684   5.9892   81.920   5.7906 -3.235497 8.330715 
1 1 1    3    1   19 o   72.714   5.9789  4349.15  698.282  4809.73  932.871  3762.25  1053.06   76.144   7.6644   66.648   10.064 9.495598 12.64979 
1 1 1    3    1   20 o   68.055   4.2162  3784.56  462.692  3639.34  656.717  3927.70  651.999   66.409   6.1730   69.066   5.8814 -2.656998 8.526210 
1 1 1    3    1   21 o  135.657   5.0097 14991.26  1101.32 14322.24  1561.62 15653.27  1553.43  131.998   7.3293  138.107   6.9633 -6.109177 10.10974 
1 1 1    3    1   22 o  147.020   7.6606 17839.86  1818.82 17393.12  2665.96 18228.85  2487.68  143.506   11.562  147.461   10.479 -3.954865 15.60369 
1 1 1    3    1   23 o  111.283   4.7625 10107.40  858.857  9887.20  1221.89 10322.42  1207.45  109.414   6.9271  111.876   6.6907 -2.461174 9.630702 
1 1 1    3    1   24 o   77.988   6.8023  5063.82  851.078  4886.38  1080.15  5354.34  1382.14   75.864   8.9590   78.515   11.179 -2.650993 14.32558 
1 1 1    3    1   25 o   85.730   6.1410  6072.67  847.502  5739.50  1755.21  6173.96  967.797   80.218   14.012   86.203   6.9881 -5.984657 15.65793 
1 1 1    3    2    0 o  381.427   10.534 118716.40  6511.36 120244.50  9208.46 117188.30  9208.46  382.548   14.854  377.586   15.049 4.962097 21.14530 
1 1 1    3    2    1 o  560.995   15.549 259090.20 14135.54 254065.91 19989.79 264115.31 19991.56  550.882   22.392  562.025   21.950 -11.14276 31.35612 
1 1 1    3    2    2 o  254.916   7.3541 52856.32  3037.96 51749.24  4295.87 53963.87  4296.78  251.723   10.531  257.094   10.313 -5.371307 14.73995 
1 1 1    3    2    3 o  215.921   6.4672 37905.08  2262.91 37509.14  3199.73 38301.27  3200.75  214.415   9.2088  216.682   9.1153 -2.267258 12.95728 
1 1 1    3    2    4 o  138.080   6.6907 15517.15  1497.13 14350.71  2114.00 16690.81  2120.53  132.072   9.9504  142.633   9.2236 -10.56087 13.56783 
1 1 1    3    2    5 o   31.412   4.8780  820.619  240.258  594.307  326.918  1086.40  354.282   26.597   7.3434   36.014   6.2999 -9.417162 9.675415 
1 1 1    3    2    6 o  141.864   6.8670 16397.64  1578.68 16970.58  2231.60 15823.69  2233.57  143.622   9.6442  138.581   10.013 5.042023 13.90235 
1 1 1    3    2    7 o  148.036   4.9401 17798.25  1185.11 18036.25  1676.59 17560.59  1675.41  148.853   6.9505  146.868   7.0394 1.984665 9.892550 
1 1 1    3    2    8 o  150.665   7.1037 18457.04  1734.42   0.0000   0.0000 18457.04  1734.42  ?   ?   150.665   7.1037 0.000000 7.103745 
1 1 1    3    2    9 o  130.322   9.3007 13895.82  1951.33   0.0000   0.0000 13895.82  1951.33  ?   ?   130.322   9.3007 0.000000 9.300733 
1 1 1    3    2   10 o  211.987   13.073 36875.21  4469.24 36875.21  4469.24   0.0000   0.0000  211.987   13.073  ?   ?  0.000000 13.07349 
1 1 1    3    2   11 o   69.039   5.2407  3890.25  581.958  3890.25  581.958   0.0000   0.0000   69.039   5.2407  ?   ?  0.000000 5.240740 
1 1 1    3    2   12 o  128.308   9.4783 13486.96  1956.85 13486.96  1956.85   0.0000   0.0000  128.308   9.4783  ?   ?  0.000000 9.478339 
1 1 1    3    2   13 o  296.208   8.5601 71482.95  4108.98 70076.78  5810.36 72889.71  5811.59  292.441   12.261  298.317   12.022 -5.875885 17.17085 
1 1 1    3    2   14 o  114.775   4.3792 10694.17  814.522 10221.26  1150.87 11168.79  1152.95  111.911   6.3723  117.033   6.1003 -5.121902 8.821560 
1 1 1    3    2   15 o  105.538   4.3427  9047.03  742.730  9309.06  1049.81  8784.43  1050.95  106.759   6.0934  103.670   6.2853 3.088699 8.754104 
1 1 1    3    2   16 o  175.616   8.1899 25269.03  2330.76 23199.44  3312.30 27298.87  3280.33  166.679   12.351  181.333   11.218 -14.65327 16.68501 
1 1 1    3    2   17 o  173.906   5.6934 24663.57  1604.50 23818.62  2267.78 25510.49  2270.44  170.310   8.2168  176.331   7.9455 -6.020996 11.43013 
1 1 1    3    2   18 o  165.722   7.8692 22552.27  2113.33 23263.71  2965.42 21818.06  3012.53  166.920   11.025  161.375   11.597 5.544785 16.00122 
1 1 1    3    2   19 o   85.118   4.9818  5928.31  684.177  6165.72  1228.22  5821.50  823.831   85.900   8.9548   84.143   6.0827 1.757019 10.82539 
1 1 1    3    2   20 o   62.825   5.0042  3238.29  505.243  3409.45  851.008  3145.12  627.875   63.772   8.4422   61.668   6.3749 2.104118 10.57877 
1 1 1    3    2   21 f   77.822   6.5304  4987.43  815.951  6369.17  1362.59  4214.94  1018.82   87.221   9.8105   70.936   9.0705 16.28427 13.36116 
1 1 1    3    2   22 o  207.407   9.5622 35868.07  3213.94 35466.88  4564.31 36262.62  4526.31  202.623   13.986  205.153   13.693 -2.530319 19.57350 
1 1 1    3    2   23 o  120.104   7.0390 11926.83  1364.03 11922.49  1838.27 11932.15  2034.71  119.066   9.6091  118.600   10.702 0.4656677 14.38287 
1 1 1    3    2   24 o  126.094   5.9594 13102.12  1217.75 12769.79  1472.99 13819.69  2164.45  123.733   7.3797  126.839   10.628 -3.106499 12.93905 
1 1 1    3    2   25 o   85.218   5.3950  5975.65  741.186  6115.21  1088.46  5854.98  1012.09   85.459   7.9507   83.743   7.5387 1.716225 10.95654 
1 1 1    3    3    0 o  270.386   11.205 59782.97  4909.68 60179.04  6940.08 59386.16  6946.60  269.574   15.958  267.741   16.085 1.832764 22.65772 
1 1 1    3    3    1 o  173.128   7.6371 24396.64  2142.64 20641.53  3023.26 28186.13  3037.07  158.311   11.871  185.498   10.142 -27.18695 15.61313 
1 1 1    3    3    2 o  237.357   10.043 46049.85  3863.06 47449.03  5462.04 44649.49  5464.35  239.522   14.135  232.168   14.598 7.354248 20.31972 
1 1 1    3    3    3 o   51.787   4.9051  2197.75  406.736  2017.94  566.633  2388.86  584.192   49.241   7.3239   53.738   6.8653 -4.496822 10.03850 
1 1 1    3    3    4 o   73.873   5.2080  4457.77  619.474  5260.56  875.393  3652.50  876.746   80.071   6.8111   66.359   8.3370 13.71163 10.76553 
1 1 1    3    3    5 o  214.049   6.4201 37307.80  2226.93 36775.35  3148.35 37840.94  3150.37  211.973   9.1653  215.052   9.0399 -3.078354 12.87328 
1 1 1    3    3    6 o  282.188   8.1879 64967.34  3744.28 65392.19  5295.50 64542.58  5294.93  282.141   11.582  280.277   11.658 1.863983 16.43312 
1 1 1    3    3    7 o  170.498   5.4904 23608.69  1516.98 23033.05  2144.59 24185.13  2146.08  168.202   7.8679  172.376   7.6827 -4.174316 10.99672 
1 1 1    3    3    8 o   61.751   7.2421  3141.31  710.945  3141.31  710.945   0.0000   0.0000   61.751   7.2421  ?   ?  0.000000 7.242082 
1 1 1    3    3    9 o  210.688   7.3963 36071.19  2525.26 33779.74  4373.06 37217.56  3093.09  202.792   13.382  213.868   8.9246 -11.07664 16.08516 
1 1 1    3    3   10 o   74.965   4.5033  4575.02  544.533   0.0000   0.0000  4575.02  544.533  ?   ?    74.965   4.5033 0.000000 4.503255 
1 1 1    3    3   11 o   21.110   7.7847  283.407  351.247  125.251  449.756  530.696  562.388   20.746   8.4657   27.695   9.9006 -6.949158 13.02656 
1 1 1    3    3   12 o  129.798   6.7699 13731.27  1419.04 13731.27  1419.04   0.0000   0.0000  129.798   6.7699  ?   ?  0.000000 6.769872 
1 1 1    3    3   13 o  173.829   6.4959 24572.98  1829.86 23954.03  2245.59 25796.21  3156.85  171.455   8.0821  177.160   11.051 -5.705124 13.69108 
1 1 1    3    3   14 o  229.890   9.9577 43310.17  3709.68 40084.13  5256.37 46511.58  5236.26  219.177   14.887  236.673   13.711 -17.49672 20.23944 
1 1 1    3    3   15 o   97.383   5.9678  7753.32  937.242  7599.75  1354.55  7894.37  1298.17   95.904   8.8143   97.873   8.2621 -1.968887 12.08115 
1 1 1    3    3   16 o  120.620   4.5657 11834.69  892.450 12087.27  1260.78 11581.05  1263.45  121.503   6.4260  118.894   6.5832 2.609352 9.199607 
1 1 1    3    3   17 o  134.605   6.9361 14867.45  1507.84 14865.27  2106.55 14869.73  2159.23  133.771   9.7854  133.705   10.039 0.6573486E-01 14.01892 
1 1 1    3    3   18 o  110.536   4.3836  9945.78  785.224  9976.88  1112.56  9914.90  1108.40  110.275   6.2514  109.932   6.2476 0.3434677 8.838157 
1 1 1    3    3   19 o   37.415   7.4292  1190.87  434.556   0.0000   0.0000  1190.87  434.556  ?   ?    37.415   7.4292 0.000000 7.429155 
1 1 1    3    3   20 o  138.294   7.3384 15733.24  1638.73 14083.49  2362.02 17264.24  2275.42  129.448   11.375  144.053   9.8056 -14.60443 15.01823 
1 1 1    3    3   21 o  126.414   7.3065 13166.86  1490.40 10922.08  2180.95 15133.66  2041.45  113.453   12.047  134.846   9.4009 -21.39343 15.28076 
1 1 1    3    3   22 o   76.564   8.8365  4937.67  1076.25  4937.67  1076.25   0.0000   0.0000   76.564   8.8365  ?   ?  0.000000 8.836470 
1 1 1    3    3   23 o   78.345   6.7675  5101.23  850.765  4970.75  1097.30  5297.87  1347.08   76.598   9.0123   78.353   10.905 -1.754585 14.14707 
1 1 1    3    3   24 o   98.061   5.8314  7939.40  922.495  7751.41  1179.92  8234.99  1479.56   96.256   7.6267   98.452   9.3873 -2.195915 12.09498 
1 1 1    3    4    0 o  327.002   12.940 88004.96  6857.09 76126.27  9688.29 99928.42  9706.53  300.320   20.022  346.348   17.294 -46.02808 26.45667 
1 1 1    3    4    1 f   70.167   4.7830  4017.00  540.614  2677.32  747.611  5485.31  782.682   56.680   8.3931   81.919   5.9361 -25.23925 10.28018 
1 1 1    3    4    2 o  212.429   6.2472 36728.06  2150.60 37421.58  3041.38 36034.52  3041.42  213.962   8.7716  209.924   8.9404 4.038513 12.52486 
1 1 1    3    4    3 o  150.411   5.8336 18407.53  1421.91 18640.41  1740.06 17939.50  2466.83  151.208   7.1012  147.471   10.389 3.737030 12.58387 
1 1 1    3    4    4 o  216.279   6.4790 38091.42  2270.81 37623.11  3210.52 38560.25  3212.30  214.393   9.2408  217.072   9.1318 -2.679428 12.99159 
1 1 1    3    4    5 o   97.907   4.0193  7780.00  637.708  7424.49  898.695  8140.55  905.049   95.379   5.8425   99.915   5.6124 -4.536369 8.101471 
1 1 1    3    4    6 o  430.456   16.978 153565.50 11843.53 167196.41 16754.34 139951.00 16744.21  444.219   23.356  404.477   25.679 39.74225 34.71171 
1 1 1    3    4    7 o  122.214   6.3490 12164.66  1253.10 11905.01  1777.51 12421.21  1766.83  120.560   9.1668  123.197   8.9100 -2.637161 12.78354 
1 1 1    3    4    8 o   57.987   4.1006  2740.63  382.847  3064.25  650.364  2569.02  473.601   61.061   6.6816   56.019   5.2793 5.042637 8.515545 
1 1 1    3    4    9 o  336.311   13.577 92570.66  7399.47 91737.17 10460.00 93405.55 10468.87  332.497   19.498  335.582   19.332 -3.085083 27.45753 
1 1 1    3    4   10 o  203.652   8.8056 33760.01  2906.06 31160.18  4100.28 36384.09  4119.36  194.692   13.072  210.648   12.119 -15.95593 17.82507 
1 1 1    3    4   11 o  284.310   11.762 66100.78  5419.20   0.0000   0.0000 66100.78  5419.20  ?   ?   284.310   11.762 0.000000 11.76217 
1 1 1    3    4   12 o  263.153   8.8841 56463.30  3788.61 56922.91  6557.27 56232.99  4641.78  262.120   15.506  262.197   10.924 -0.7678223E-01 18.96795 
1 1 1    3    4   13 o   95.357   8.7484  7487.53  1336.80  7487.53  1336.80   0.0000   0.0000   95.357   8.7484  ?   ?  0.000000 8.748361 
1 1 1    3    4   14 o  178.913   11.778 26531.29  3395.79 26531.29  3395.79   0.0000   0.0000  178.913   11.778  ?   ?  0.000000 11.77815 
1 1 1    3    4   15 o   84.396   3.9467  5786.83  539.773  5718.78  764.463  5854.48  762.248   83.588   5.6773   84.591   5.5921 -1.002876 7.968851 
1 1 1    3    4   16 o  107.907   6.2605  9542.47  1090.05  9091.59  1504.79 10040.28  1581.17  104.696   8.9555  110.063   8.9424 -5.366394 12.65571 
1 1 1    3    4   17 o  107.317   6.3979  9450.30  1107.60  8819.31  1534.60 10136.42  1600.23  102.936   9.3001  110.494   9.0155 -7.558289 12.95265 
1 1 1    3    4   18 o   67.472   4.2687  3721.52  464.335  3719.92  663.362  3723.05  650.175   67.139   6.1660   67.193   6.0355 -0.5390930E-01 8.628221 
1 1 1    3    4   19 o   60.895   6.0240  3063.14  586.659  3626.72  949.921  2715.63  745.910   65.555   9.1946   56.782   8.3562 8.773869 12.42446 
1 1 1    3    4   20 o  136.147   7.1675 15238.36  1575.79 15952.85  2306.66 14613.13  2157.79  138.243   10.372  132.367   10.136 5.875229 14.50258 
1 1 1    3    4   21 o   82.460   4.5544  5562.44  606.245  5458.32  861.420  5664.62  853.357   81.259   6.5987   82.836   6.4069 -1.577095 9.197325 
1 1 1    3    4   22 o  153.094   7.9268 19461.94  1959.85 20153.39  2697.47 18688.84  2852.29  154.182   10.866  147.722   12.019 6.459366 16.20253 
1 1 1    3    4   23 o   88.014   6.0270  6418.43  854.455  7915.96  1899.56  6038.56  956.707   94.461   12.734   85.028   7.0056 9.433235 14.53361 
1 1 1    3    4   24 o   15.556   7.2861 -447.3837  460.709 -780.3946  627.917 -59.0743  678.050   17.158   8.1754   22.783   9.8913 -5.624418 12.83259 
1 1 1    3    5    0 o  165.247   6.2264 22228.76  1667.35 22478.30  2043.29 21731.44  2884.53  165.984   7.5964  162.225   11.038 3.758881 13.39932 
1 1 1    3    5    1 f   54.447   3.6340  2416.59  318.794  2269.58  449.446  2565.45  452.252   52.562   5.3511   55.956   5.0416 -3.393505 7.352034 
1 1 1    3    5    2 o  208.989   6.3536 35561.14  2151.80 35362.39  3042.44 35760.07  3043.76  207.892   9.0308  209.068   8.9839 -1.176224 12.73842 
1 1 1    3    5    3 o  224.487   6.6765 41035.30  2428.83 40650.28  3434.08 41420.68  3435.71  222.867   9.5084  224.989   9.4232 -2.121933 13.38680 
1 1 1    3    5    4 o   52.103   7.2157  2251.97  592.900   0.0000   0.0000  2251.97  592.900  ?   ?    52.103   7.2157 0.000000 7.215663 
1 1 1    3    5    5 o   91.600   5.4317  6837.42  802.688  8369.95  1142.70  5344.64  1127.79  101.210   7.0103   80.515   8.7863 20.69572 11.24022 
1 1 1    3    5    6 o  250.454   7.1528 50983.02  2903.10 48599.09  4101.82 53375.74  4109.38  244.114   10.369  255.901   9.9094 -11.78714 14.34254 
1 1 1    3    5    7 o  595.568   16.353 291570.00 15782.42 289675.91 22319.38 293464.19 22320.04  589.253   23.374  593.207   23.218 -3.953491 32.94567 
1 1 1    3    5    8 o   98.523   5.6812  7905.15  903.203  6109.75  1251.14  9859.11  1305.22   86.167   9.0976  109.898   7.3716 -23.73156 11.70926 
1 1 1    3    5    9 o   35.677   7.3121  1072.43  408.547  701.403  528.212  1624.88  644.545   29.788   9.6123   43.842   9.3571 -14.05320 13.41463 
1 1 1    3    5   10 o  194.620   6.0265 30763.68  1900.69 31062.31  2690.92 30466.35  2685.06  195.332   8.5010  193.442   8.5654 1.889832 12.06785 
1 1 1    3    5   11 o  365.005   10.394 108846.80  6148.26 109669.90  8696.59 108024.30  8693.32  364.881   14.708  362.089   14.815 2.791412 20.87607 
1 1 1    3    5   13 o  194.062   12.377 31227.81  3872.06   0.0000   0.0000 31227.81  3872.06  ?   ?   194.062   12.377 0.000000 12.37704 
1 1 1    3    5   14 o  164.233   7.8046 22071.71  2077.14 22071.71  2077.14   0.0000   0.0000  164.233   7.8046  ?   ?  0.000000 7.804595 
1 1 1    3    5   15 f   42.694   8.9588  1555.15  600.069  1555.15  600.069   0.0000   0.0000   42.694   8.9588  ?   ?  0.000000 8.958834 
1 1 1    3    5   16 o   68.944   4.0843  3879.12  454.285  4033.24  640.424  3723.03  644.508   70.075   5.6887   67.260   5.9753 2.815163 8.250159 
1 1 1    3    5   17 o   68.673   6.3960  3893.51  703.597  3998.35  966.257  3775.18  1026.55   69.031   8.8407   66.795   9.7728 2.236000 13.17822 
1 1 1    3    5   18 o   52.768   9.6441  2384.75  794.305  2384.75  794.305   0.0000   0.0000   52.768   9.6441  ?   ?  0.000000 9.644140 
1 1 1    3    5   19 o   75.817   6.0452  4728.14  736.552  5080.24  1147.39  4481.34  960.604   77.853   9.2773   73.329   8.2256 4.524117 12.39869 
1 1 1    3    5   20 o   75.308   6.5993  4683.36  797.250  3857.95  1271.47  5218.14  1023.43   66.746   12.205   79.165   8.0912 -12.41900 14.64328 
1 1 1    3    5   21 o   74.369   9.2234  4684.83  1087.71  4684.83  1087.71   0.0000   0.0000   74.369   9.2234  ?   ?  0.000000 9.223369 
1 1 1    3    5   22 o  118.419   5.1171 11487.72  981.982 11536.84  1418.64 11442.53  1360.64  117.726   7.4748  117.359   7.1890 0.3673401 10.37089 
1 1 1    3    5   23 f   91.262   6.2580  6911.05  919.922  7383.82  1958.68  6777.25  1042.00   90.518   13.788   90.029   7.2024 0.4884186 15.55621 
1 1 1    3    5   24 o   33.654   11.256  932.982  721.754  939.917  1845.34  931.730  784.227   41.817   17.116   34.020   11.728 7.796692 20.74828 
1 1 1    3    6    0 o  124.704   4.5163 12628.68  912.679 13176.54  1292.20 12083.31  1289.26  127.249   6.2664  121.656   6.5639 5.592941 9.074834 
1 1 1    3    6    1 o  268.767   7.6203 58881.98  3318.96 59572.64  4692.87 58190.82  4694.56  269.543   10.744  266.360   10.876 3.183411 15.28776 
1 1 1    3    6    2 o  162.714   7.5632 21565.91  1994.26 20263.14  2821.74 22866.06  2818.89  156.852   11.174  166.824   10.480 -9.972153 15.32000 
1 1 1    3    6    3 o  215.837   9.0953 37993.50  3181.27 42190.03  4508.33 33831.52  4489.73  226.506   12.329  202.377   13.772 24.12877 18.48409 
1 1 1    3    6    4 o  182.810   11.719 27433.65  3453.48 27433.65  3453.48   0.0000   0.0000  182.810   11.719  ?   ?  0.000000 11.71910 
1 1 1    3    6    5 o  293.313   8.0631 69968.95  3832.55 67875.05  5416.29 72068.64  5423.81  288.319   11.592  297.156   11.263 -8.836884 16.16303 
1 1 1    3    6    6 o  442.753   17.459 161466.59 12526.81 152603.41 17705.11 170350.80 17726.09  425.659   25.789  450.717   24.360 -25.05750 35.47477 
1 1 1    3    6    7 o  468.279   18.552 181102.30 14078.32 175433.30 19901.28 186781.00 19918.22  455.339   27.093  470.500   26.228 -15.16074 37.70856 
1 1 1    3    6    8 o  269.952   7.9706 59272.77  3486.83 58389.91  4930.26 60156.24  4931.98  267.406   11.377  271.451   11.212 -4.044800 15.97340 
1 1 1    3    6    9 o  316.409   9.0851 81563.37  4658.40 81011.25  6587.87 82115.52  6588.08  314.461   12.928  316.620   12.840 -2.159424 18.22063 
1 1 1    3    6   10 o  107.710   4.2900  9413.39  748.797  9775.12  1060.46  9053.70  1057.47  109.523   5.9977  105.368   6.2206 4.155487 8.641067 
1 1 1    3    6   11 o  133.997   6.6263 14609.69  1438.87 16186.20  2066.72 13126.76  2004.44  140.489   9.1274  126.319   9.8703 14.16989 13.44368 
1 1 1    3    6   12 o  234.555   10.054 45134.88  3821.73 44624.29  5421.19 45639.32  5388.44  231.254   14.540  233.998   14.278 -2.744125 20.37852 
1 1 1    3    6   13 o  297.535   12.481 73480.89  6017.73   0.0000   0.0000 73480.89  6017.73  ?   ?   297.535   12.481 0.000000 12.48071 
1 1 1    3    6   15 o  122.408   6.6310 12294.02  1310.46 12294.02  1310.46   0.0000   0.0000  122.408   6.6310  ?   ?  0.000000 6.631020 
1 1 1    3    6   16 o   63.912   8.9864  3437.20  905.018  3437.20  905.018   0.0000   0.0000   63.912   8.9864  ?   ?  0.000000 8.986372 
1 1 1    3    6   17 o  142.208   7.3461 16688.79  1687.14 15049.67  2415.52 18250.13  2357.50  133.385   11.281  147.654   9.9101 -14.26855 15.01548 
1 1 1    3    6   18 o   43.739   6.9335  1607.42  475.048  1153.44  788.277  1866.32  595.288   37.161   11.717   46.936   8.1203 -9.775696 14.25547 
1 1 1    3    6   19 o  100.759   7.0695  8366.80  1147.02  7989.86  1518.52  8867.60  1750.32   97.721   9.7180  102.673   10.676 -4.952568 14.43651 
1 1 1    3    6   20 o   47.676   8.9389  1950.10  665.255  1985.02  836.958  1890.18  1096.32   47.589   11.063   46.288   13.670 1.300709 17.58597 
1 1 1    3    6   21 o   87.968   5.0537  6351.38  717.401  6467.96  1057.07  6251.84  976.799   88.117   7.4731   86.766   7.0068 1.351364 10.24413 
1 1 1    3    6   22 o   96.144   5.1254  7615.67  795.674  7686.06  1156.18  7552.34  1096.68   95.690   7.5164   94.995   7.1769 0.6953125 10.39254 
1 1 1    3    6   23 o   20.903   9.2399 -154.6294  615.913 -1380.2760  1738.39   21.310  658.638   30.183   14.142   23.100   9.8854 7.082865 17.25459 
1 1 1    3    7    0 o  183.842   7.9738 27516.15  2375.57 31777.97  3375.38 23333.25  3343.98  196.927   10.616  168.299   12.347 28.62808 16.28362 
1 1 1    3    7    1 o  243.187   14.709 48808.48  5769.27   0.0000   0.0000 48808.48  5769.27  ?   ?   243.187   14.709 0.000000 14.70864 
1 1 1    3    7    2 o   62.652   4.5550  3201.49  459.306  3889.72  781.963  2838.97  567.525   68.812   7.1151   58.818   6.0399 9.994598 9.333055 
1 1 1    3    7    3 o  194.103   5.8466 30587.37  1839.05 30978.92  2597.77 30193.98  2603.87  195.155   8.2142  192.655   8.3403 2.499817 11.70615 
1 1 1    3    7    4 o  363.627   14.436 108353.70  8506.66 100604.60 12015.99 116139.70 12044.52  347.427   21.447  374.068   19.941 -26.64093 29.28538 
1 1 1    3    7    5 o   97.597   6.3530  7767.65  999.312  9432.13  1379.32  5928.74  1449.80  107.412   7.9813   84.593   10.824 22.81914 13.44852 
1 1 1    3    7    6 o  314.153   18.480 81805.73  9366.78   0.0000   0.0000 81805.73  9366.78  ?   ?   314.153   18.480 0.000000 18.48038 
1 1 1    3    7    7 o  219.481   6.4123 39131.14  2280.69 38906.61  3219.40 39357.36  3231.40  218.570   9.0892  219.835   9.0706 -1.264740 12.84097 
1 1 1    3    7    8 o  127.513   4.4851 13192.60  926.802 12344.09  1298.25 14074.46  1323.51  123.077   6.5325  131.623   6.2050 -8.545723 9.009737 
1 1 1    3    7    9 o  250.039   10.521 51097.81  4263.05 51331.48  6044.09 50866.49  6013.75  249.062   15.046  247.931   15.039 1.131653 21.27298 
1 1 1    3    7   10 o  207.350   9.0869 35116.95  3053.36 35004.36  4337.03 35227.59  4299.43  205.747   13.076  206.455   12.916 -0.7077637 18.37900 
1 1 1    3    7   11 o   83.998   4.1728  5729.33  568.008  5900.82  804.639  5558.99  801.937   84.956   5.8808   82.424   6.0460 2.531273 8.434315 
1 1 1    3    7   12 f  124.385   9.7671 12796.47  1952.90   0.0000   0.0000 12796.47  1952.90  ?   ?   124.385   9.7671 0.000000 9.767052 
1 1 1    3    7   13 o  258.560   16.026 57036.23  6681.88 57036.23  6681.88   0.0000   0.0000  258.560   16.026  ?   ?  0.000000 16.02603 
1 1 1    3    7   14 o  201.943   8.9972 33641.05  2944.35 33783.34  4187.94 33501.98  4140.35  200.082   12.986  199.304   12.888 0.7780914 18.29639 
1 1 1    3    7   15 o  271.717   11.683 61799.67  5144.44   0.0000   0.0000 61799.67  5144.44  ?   ?   271.717   11.683 0.000000 11.68332 
1 1 1    3    7   16 o   63.192   9.4398  3385.37  937.034  3385.37  937.034   0.0000   0.0000   63.192   9.4398  ?   ?  0.000000 9.439765 
1 1 1    3    7   17 o   44.907   10.674  1754.21  765.363  1754.21  765.363   0.0000   0.0000   44.907   10.674  ?   ?  0.000000 10.67402 
1 1 1    3    7   19 o  125.701   7.3406 13064.53  1488.81 13041.06  2029.67 13091.86  2190.50  124.466   10.151  124.316   10.986 0.1502304 14.95818 
1 1 1    3    7   20 o  144.477   5.4263 17103.87  1270.46 17322.90  1823.17 16897.12  1771.36  144.338   7.8238  142.608   7.6934 1.729767 10.97268 
1 1 1    3    7   21 o   24.730   8.3626  482.465  398.395  475.806  618.434  487.188  520.875   27.085   10.259   26.104   9.5020 0.9808464 13.98306 
1 1 1    3    7   22 o   59.083   9.8767  3033.22  912.267   0.0000   0.0000  3033.22  912.267  ?   ?    59.083   9.8767 0.000000 9.876723 
1 1 1    3    8    0 o  124.866   4.5052 12647.37  911.621 12286.85  1282.29 13015.80  1296.27  122.832   6.4648  126.603   6.3182 -3.771683 9.039524 
1 1 1    3    8    1 o  133.281   4.8884 14411.84  1055.82 14241.19  1488.96 14584.44  1497.39  132.219   6.9739  133.812   6.9291 -1.592987 9.830937 
1 1 1    3    8    2 o  296.435   12.147 71766.50  5835.34 70595.36  8236.08 72946.98  8268.85  292.284   17.468  297.203   17.243 -4.918304 24.54496 
1 1 1    3    8    3 o   76.964   6.2059  4840.77  767.431  5450.93  1034.18  4093.03  1144.86   81.498   7.9310   70.121   10.389 11.37737 13.07061 
1 1 1    3    8    4 o  104.131   6.3842  8839.31  1072.13  8986.53  1473.50  8673.71  1562.87  104.722   8.7633  102.769   9.4916 1.952873 12.91843 
1 1 1    3    8    5 o  156.924   5.4523 19988.65  1386.52 19692.17  1949.57 20292.09  1972.30  155.615   7.7309  157.969   7.7045 -2.354568 10.91451 
1 1 1    3    8    6 o  434.157   12.216 154206.00  8594.79 157124.70 12151.53 151284.09 12158.21  436.202   17.190  427.855   17.535 8.347046 24.55614 
1 1 1    3    8    7 o  262.160   7.7740 55930.46  3302.67 55371.96  4658.03 56495.07  4683.45  260.274   11.044  262.911   10.993 -2.636902 15.58209 
1 1 1    3    8    8 o  131.100   6.7383 14015.28  1426.71 15029.77  2055.54 13072.24  1981.82  135.375   9.4287  126.147   9.7708 9.227272 13.57830 
1 1 1    3    8    9 o  315.261   13.002 81937.21  6642.73 79944.65  9406.70 83919.25  9381.82  307.941   18.942  315.864   18.408 -7.923615 26.41343 
1 1 1    3    8   10 o  266.775   7.8380 58121.69  3388.48 58457.29  4790.93 57785.78  4793.15  266.496   11.094  264.935   11.164 1.561432 15.73868 
1 1 1    3    8   11 o  108.212   6.2906  9579.58  1098.36  8120.56  1496.59 11282.86  1617.03   98.978   9.4452  117.014   8.5875 -18.03614 12.76542 
1 1 1    3    8   12 o   66.138   10.053  3691.05  1043.55   0.0000   0.0000  3691.05  1043.55  ?   ?    66.138   10.053 0.000000 10.05312 
1 1 1    3    8   13 o   94.262   5.0823  7262.05  773.462  7808.44  1335.28  6986.14  948.858   97.004   8.5829   92.216   6.3889 4.787537 10.69969 
1 1 1    3    8   14 o   71.877   4.3337  4220.28  502.426  4140.33  718.925  4296.61  702.435   70.866   6.3268   72.251   6.0552 -1.385803 8.757481 
1 1 1    3    8   15 o   74.894   5.9893  4620.02  720.829  4720.67  1102.04  4544.76  952.947   74.882   9.2805   73.783   8.1034 1.098114 12.32043 
1 1 1    3    8   16 o   25.563   8.3014  525.118  393.519   0.0000   0.0000  525.118  393.519  ?   ?    25.563   8.3014 0.000000 8.301363 
1 1 1    3    8   17 o   64.789   8.7892  3527.89  898.974  3850.37  1140.74  2999.40  1460.33   67.150   10.853   58.064   15.304 9.085938 18.76159 
1 1 1    3    8   19 o  126.350   5.8585 13112.11  1199.54 13264.97  1512.05 12852.56  1970.31  126.369   7.4161  123.183   9.9554 3.186852 12.41400 
1 1 1    3    8   20 o   46.786   16.383  1885.15  1533.21   0.0000   0.0000  1885.15  1533.21  ?   ?    46.786   16.383 0.000000 16.38336 
1 1 1    3    8   21 o   63.168   7.8201  3389.28  783.402  3814.84  1520.86  3235.59  913.986   63.625   14.996   61.026   9.5557 2.599445 17.78151 
1 1 1    3    8   22 o   99.269   6.2373  8165.67  998.284 10764.51  2105.77  7412.28  1133.79  111.010   11.891   94.094   7.4978 16.91536 14.05712 
1 1 1    3    9    0 o  433.590   17.405 154843.30 12229.44 162570.59 17286.59 147100.91 17303.49  440.282   24.323  417.944   25.672 22.33868 35.36468 
1 1 1    3    9    1 o  311.598   12.645 79376.09  6384.90 76067.34  9004.65 82721.79  9054.78  303.000   18.426  316.270   17.739 -13.27002 25.57698 
1 1 1    3    9    2 o  281.468   8.2276 64444.78  3752.83 65101.22  5304.99 63787.18  5309.64  282.353   11.594  279.464   11.724 2.888550 16.48875 
1 1 1    3    9    3 o  124.559   4.9872 12590.26  1006.68 12679.56  1421.68 12500.46  1425.64  124.707   7.0638  123.812   7.1357 0.8949661 10.04070 
1 1 1    3    9    4 o  245.586   7.3107 49037.71  2909.52 50724.36  4113.83 47349.66  4115.54  249.372   10.180  240.876   10.543 8.496323 14.65578 
1 1 1    3    9    5 o   61.409   5.6912  3088.60  559.922  2701.76  757.079  3555.67  831.896   56.992   8.4535   65.619   7.9880 -8.626621 11.63058 
1 1 1    3    9    6 o  129.015   6.7939 13572.72  1415.41 14437.32  2036.99 12765.57  1968.16  132.676   9.5378  124.669   9.8215 8.006950 13.69057 
1 1 1    3    9    7 o   99.134   6.2039  8022.15  991.634  7998.82  1439.08  8043.24  1368.35   98.569   9.1124   98.925   8.6218 -0.3565598 12.54479 
1 1 1    3    9    8 o  128.999   4.5357 13514.89  948.173 13235.91  1328.40 13804.63  1353.80  127.346   6.4582  130.222   6.4152 -2.875885 9.102922 
1 1 1    3    9    9 f  298.704   12.530 73865.62  6065.29 76005.73  8554.26 71701.97  8601.17  299.390   17.710  290.269   18.380 9.120361 25.52414 
1 1 1    3    9   10 o  161.281   7.6974 21286.96  2011.78 20166.78  2798.37 22485.19  2894.22  155.759   11.160  164.598   10.912 -8.839249 15.60886 
1 1 1    3    9   11 o   83.532   4.2341  5688.64  571.277  5689.60  810.282  5687.69  805.554   83.274   6.0457   83.266   6.0103 0.7728577E-02 8.524915 
1 1 1    3    9   12 o   21.910   6.8658  389.361  271.128  410.856  396.414  370.468  371.648   23.731   8.3295   22.743   8.0571 0.9873943 11.58867 
1 1 1    3    9   13 o  115.069   5.5740 10811.17  1039.40 10701.79  1815.50 10864.50  1267.71  113.123   10.007  114.936   6.8371 -1.813309 12.11949 
1 1 1    3    9   14 o  120.236   9.3606 12078.53  1809.50   0.0000   0.0000 12078.53  1809.50  ?   ?   120.236   9.3606 0.000000 9.360610 
1 1 1    3    9   15 o  242.678   8.6327 48846.98  3394.93 50579.90  4149.64 45339.25  5903.85  245.648   10.424  226.898   16.162 18.75008 19.23212 
1 1 1    3    9   16 o  121.740   11.958 12568.35  2328.60   0.0000   0.0000 12568.35  2328.60  ?   ?   121.740   11.958 0.000000 11.95761 
1 1 1    3    9   17 o  128.330   8.3721 13669.72  1731.56   0.0000   0.0000 13669.72  1731.56  ?   ?   128.330   8.3721 0.000000 8.372141 
1 1 1    3    9   18 o   52.830   11.148  2453.88  924.398  2363.66  1135.81  2630.88  1590.90   51.229   13.494   53.623   16.603 -2.394703 21.39525 
1 1 1    3    9   19 o  114.548   7.5759 10938.98  1398.36 10938.98  1398.36   0.0000   0.0000  114.548   7.5759  ?   ?  0.000000 7.575881 
1 1 1    3    9   20 o  137.163   10.614 16327.41  2340.89   0.0000   0.0000 16327.41  2340.89  ?   ?   137.163   10.614 0.000000 10.61404 
1 1 1    3    9   21 f   28.382   11.857  232.333  910.673  232.333  910.673   0.0000   0.0000   28.382   11.857  ?   ?  0.000000 11.85747 
1 1 1    3   10    0 o  492.366   13.880 198743.00 11074.40 203296.50 15661.62 194189.50 15661.53  495.164   19.518  483.682   19.981 11.48239 27.93185 
1 1 1    3   10    1 f  337.197   9.5974 92669.85  5244.37 92868.48  7411.31 92470.66  7422.00  336.572   13.588  335.836   13.638 0.7359009 19.25154 
1 1 1    3   10    2 o  327.470   9.0281 87367.40  4791.00 85442.29  6764.57 89304.98  6786.46  322.917   12.927  330.204   12.683 -7.287415 18.10940 
1 1 1    3   10    3 o  165.833   5.7979 22336.79  1558.10 23283.69  2201.23 21386.01  2205.74  169.123   8.0317  161.829   8.4402 7.294220 11.65094 
1 1 1    3   10    4 o  464.220   18.686 179449.70 14056.83 176878.50 19888.96 182016.00 19869.77  453.438   27.192  460.426   26.746 -6.988281 38.14128 
1 1 1    3   10    5 o   25.356   8.8068  469.771  442.601  418.591  755.661  496.497  546.071   28.814   11.228   26.999   9.7441 1.814436 14.86691 
1 1 1    3   10    6 o  238.589   10.226 46644.32  3953.65 45214.23  5604.75 48060.79  5577.96  232.999   14.922  240.478   14.379 -7.478897 20.72294 
1 1 1    3   10    7 f  121.085   4.8000 11914.83  941.853 11668.97  1314.65 12174.10  1350.01  119.459   6.8193  122.019   6.8552 -2.560379 9.669372 
1 1 1    3   10    8 o   66.142   7.5175  3620.10  791.450  4294.73  994.545  2455.07  1306.95   71.881   8.7162   53.324   14.666 18.55639 17.06088 
1 1 1    3   10    9 o   54.600   7.6409  2487.25  657.559  2122.17  791.767  3298.79  1180.48   49.843   10.147   61.961   12.191 -12.11774 15.86166 
1 1 1    3   10   10 o  169.664   5.7819 23491.47  1589.70 22757.27  2237.91 24239.29  2258.58  166.363   8.3010  171.751   8.1148 -5.387146 11.60848 
1 1 1    3   10   11 o  199.062   7.2596 32505.65  2341.85 32066.06  2877.54 33367.90  4030.05  197.059   9.0109  198.915   12.567 -1.855606 15.46357 
1 1 1    3   10   12 o  141.560   10.197 16748.79  2323.55   0.0000   0.0000 16748.79  2323.55  ?   ?   141.560   10.197 0.000000 10.19701 
1 1 1    3   10   13 o   56.475   8.4038  2692.58  745.670   0.0000   0.0000  2692.58  745.670  ?   ?    56.475   8.4038 0.000000 8.403783 
1 1 1    3   10   14 o   93.095   4.7661  7091.53  716.615  7133.44  1003.98  7048.00  1023.18   92.928   6.7121   92.320   6.8888 0.6082077 9.618055 
1 1 1    3   10   15 f   71.343   14.337  4485.40  1600.02   0.0000   0.0000  4485.40  1600.02  ?   ?    71.343   14.337 0.000000 14.33685 
1 1 1    3   10   16 o   66.979   6.7101  3718.08  718.520  3169.35  1257.43  3984.12  875.541   59.942   13.293   69.051   7.9709 -9.109138 15.49985 
1 1 1    3   10   17 o  189.261   6.4864 29519.54  1989.40 29347.68  2802.87 29694.02  2824.12  187.094   9.2446  188.184   9.2607 -1.089691 13.08522 
1 1 1    3   10   18 f   68.720   9.2055  4027.17  999.389   0.0000   0.0000  4027.17  999.389  ?   ?    68.720   9.2055 0.000000 9.205545 
1 1 1    3   10   19 o   55.034   9.9504  2664.03  854.762   0.0000   0.0000  2664.03  854.762  ?   ?    55.034   9.9504 0.000000 9.950426 
1 1 1    3   10   20 o   21.187   10.280 -1708.8101  1102.88 -1708.8101  1102.88   0.0000   0.0000   21.187   10.280  ?   ?  0.000000 10.27996 
1 1 1    3   11    0 o   65.379   5.4352  3494.92  570.631  3180.88  793.327  3831.57  821.394   61.987   8.0905   68.208   7.5583 -6.220554 11.07181 
1 1 1    3   11    1 o  123.718   7.1474 12493.44  1426.86 11433.32  2098.62 13404.79  1945.81  117.700   11.135  127.826   9.4607 -10.12596 14.61146 
1 1 1    3   11    2 o  232.994   9.9427 44364.54  3754.07 45983.47  5346.31 42789.96  5272.58  235.809   14.054  227.335   14.386 8.473694 20.11199 
1 1 1    3   11    3 o  181.158   8.3919 26774.24  2463.61 26200.64  3512.73 27329.51  3456.12  178.119   12.244  182.061   11.777 -3.941040 16.98889 
1 1 1    3   11    4 o  159.999   6.6093 20843.82  1713.66 20663.06  2963.27 20934.65  2100.53  158.087   11.649  159.946   8.1308 -1.858688 14.20596 
1 1 1    3   11    5 f  180.290   6.0124 26459.54  1756.60 27596.85  2477.94 25310.65  2490.53  183.735   8.3223  175.881   8.7381 7.854523 12.06709 
1 1 1    3   11    6 o  185.833   8.3967 28275.03  2528.66 25573.69  3500.77 31221.93  3656.43  175.254   12.407  194.008   11.685 -18.75410 17.04273 
1 1 1    3   11    7 o  144.361   11.227 17353.63  2605.81   0.0000   0.0000 17353.63  2605.81  ?   ?   144.361   11.227 0.000000 11.22709 
1 1 1    3   11    8 o  229.953   8.3368 43448.90  3106.66 43811.05  5359.31 43265.62  3812.57  227.241   14.631  228.637   10.290 -1.395996 17.88733 
1 1 1    3   11    9 o   47.141   5.5810  1838.22  418.078  1803.42  586.865  1874.09  595.740   46.178   8.1399   47.106   8.0960 -0.9280663 11.48053 
1 1 1    3   11   10 o  192.852   6.3362 30429.56  1980.21 30069.63  2786.30 30796.90  2814.81  190.766   9.0130  193.066   8.9968 -2.299911 12.73485 
1 1 1    3   11   11 o  180.552   8.4859 26930.44  2482.88 25359.91  3540.38 28450.45  3482.98  172.741   12.737  183.629   11.766 -10.88750 17.34027 
1 1 1    3   11   12 o   78.875   4.5944  5091.22  584.702  4868.50  813.481  5329.27  840.992   76.717   6.6078   80.311   6.5182 -3.593719 9.281688 
1 1 1    3   11   13 o  159.242   8.4401 21068.47  2170.25 21721.87  2957.51 20306.12  3194.59  160.041   11.480  153.794   12.938 6.246674 17.29688 
1 1 1    3   11   14 o  106.231   8.1519  9359.06  1392.65 10229.62  1835.78  8178.85  2137.47  110.322   10.391   97.110   13.986 13.21226 17.42339 
1 1 1    3   11   16 o  192.341   7.6036 30697.94  2369.99 31005.56  4101.21 30543.71  2903.95  188.185   13.539  190.678   9.3979 -2.492599 16.48097 
1 1 1    3   11   17 o   85.720   7.2808  6132.25  1001.83  6848.17  1664.46  5725.56  1254.52   88.596   11.894   81.923   9.6336 6.672798 15.30561 
1 1 1    3   11   18 o   93.079   5.5527  7174.04  833.730  7109.41  1185.27  7237.34  1172.97   91.580   8.0690   92.487   7.9020 -0.9079361 11.29386 
1 1 1    3   11   19 f   42.844   18.115  825.515  2165.88   0.0000   0.0000  825.515  2165.88  ?   ?    42.844   18.115 0.000000 18.11490 
1 1 1    3   12    0 f   41.464   13.124  1399.33  988.324  1399.33  988.324   0.0000   0.0000   41.464   13.124  ?   ?  0.000000 13.12425 
1 1 1    3   12    1 o  106.870   6.8576  9341.48  1181.36  8550.37  1763.86  9985.05  1590.90  101.481   10.896  110.146   8.9913 -8.665184 14.12700 
1 1 1    3   12    2 o  122.817   4.9042 12258.73  976.083 12448.48  1361.73 12058.22  1399.83  123.404   6.8361  121.398   7.1471 2.006004 9.890025 
1 1 1    3   12    3 o  167.883   5.8232 22944.39  1584.25 22506.12  2228.77 23391.97  2252.35  165.874   8.2914  169.121   8.2183 -3.246948 11.67426 
1 1 1    3   12    4 f  110.802   7.0666 10064.58  1262.25 10609.82  1687.60  9372.22  1901.70  113.313   9.2716  105.953   11.248 7.359360 14.57650 
1 1 1    3   12    5 o   67.705   7.1637  3788.65  774.047  3990.90  987.842  3466.95  1245.85   69.124   9.0349   63.498   12.552 5.626205 15.46579 
1 1 1    3   12    6 o   70.173   4.6858  4025.15  529.792  4263.27  720.718  3745.22  781.437   71.992   6.2393   67.248   7.2872 4.743881 9.593350 
1 1 1    3   12    7 o  112.450   4.9445 10301.78  901.027 10290.07  1257.91 10314.12  1291.23  111.877   6.9730  111.966   7.1538 -0.8898163E-01 9.989990 
1 1 1    3   12    8 o  252.738   8.9354 52740.04  3659.64 56465.03  6324.45 50864.92  4487.19  256.572   15.280  246.884   11.216 9.688354 18.95457 
1 1 1    3   12    9 o  163.517   11.236 22459.89  2959.32   0.0000   0.0000 22459.89  2959.32  ?   ?   163.517   11.236 0.000000 11.23615 
1 1 1    3   12   11 o   85.414   4.9892  5979.62  687.571  6020.15  944.438  5933.92  1002.94   85.265   6.8941   84.512   7.3977 0.7533417 10.11210 
1 1 1    3   12   12 o   51.669   11.114  2322.74  902.954  2513.91  1037.74  1726.89  1832.10   53.514   12.233   47.849   17.753 5.664932 21.55935 
1 1 1    3   12   14 o   87.886   6.3482  6373.21  898.040  5322.89  1174.55  7851.22  1393.32   79.432   9.3009   96.773   8.9873 -17.34086 12.93362 
1 1 1    3   12   15 o   95.499   5.5318  7510.54  852.427  7573.92  1202.23  7446.46  1208.82   95.129   7.8693   94.276   7.9874 0.8534164 11.21274 
1 1 1    3   12   16 o   39.760   10.350  1392.29  673.375  1783.21  1307.08  1251.05  785.657   45.149   15.148   37.941   11.655 7.207531 19.11255 
1 1 1    3   12   17 f  103.026   5.5647  8789.17  925.617  8741.99  1315.33  8835.46  1302.80  101.570   8.0574  102.184   7.9296 -0.6137238 11.30487 
1 1 1    3   12   18 o   82.333   10.527  5891.74  1372.40  6440.94  1646.74  4642.88  2483.22   85.141   12.291   67.102   20.738 18.03925 24.10671 
1 1 1    3   13    0 o  281.115   11.883 65372.64  5413.56 65372.64  5413.56   0.0000   0.0000  281.115   11.883  ?   ?  0.000000 11.88345 
1 1 1    3   13    1 o  134.173   10.212 14910.60  2203.83 14910.60  2203.83   0.0000   0.0000  134.173   10.212  ?   ?  0.000000 10.21250 
1 1 1    3   13    2 f  136.612   7.7451 15326.67  1707.58 15999.93  2280.54 14467.56  2576.16  138.919   10.202  131.402   12.239 7.516876 15.93301 
1 1 1    3   13    3 o  214.221   9.6501 37841.35  3350.01 37298.67  4651.06 38426.41  4829.23  210.425   13.714  213.399   14.043 -2.974075 19.62890 
1 1 1    3   13    4 o   83.114   4.7182  5641.08  632.862  5895.24  869.628  5354.93  922.735   84.705   6.3822   80.562   7.1420 4.143181 9.578115 
1 1 1    3   13    5 o   39.379   6.4728  1300.66  398.699  1338.04  548.500  1258.78  580.555   39.542   8.7877   38.289   9.4208 1.252998 12.88314 
1 1 1    3   13    6 o  134.971   5.2039 14855.28  1138.22 14919.14  1584.44 14787.17  1636.18  134.661   7.2878  133.983   7.5667 0.6778259 10.50557 
1 1 1    3   13    8 o  148.710   10.631 18577.80  2545.08   0.0000   0.0000 18577.80  2545.08  ?   ?   148.710   10.631 0.000000 10.63111 
1 1 1    3   13    9 o   38.163   6.9468  1234.04  413.795  1382.87  597.252  1096.66  573.838   39.980   9.3802   35.662   9.6810 4.317764 13.47997 
1 1 1    3   13   11 o  195.734   13.364 32713.91  4213.54 32713.91  4213.54   0.0000   0.0000  195.734   13.364  ?   ?  0.000000 13.36372 
1 1 1    3   13   12 f  174.001   6.3639 24811.92  1794.46 28531.29  2257.92 18435.04  2956.50  186.186   7.4835  147.163   12.516 39.02318 14.58266 
1 1 1    3   13   13 o  132.014   6.2686 14328.99  1341.06 13538.03  1693.53 15658.88  2195.97  127.400   8.2471  136.150   10.023 -8.749352 12.98017 
1 1 1    3   13   14 o   81.862   12.804  5919.61  1642.92  5919.61  1642.92   0.0000   0.0000   81.862   12.804  ?   ?  0.000000 12.80395 
1 1 1    3   13   15 o   45.928   10.175  1859.33  737.372  2389.70  1363.80  1640.24  876.539   50.829   15.302   42.818   12.098 8.010113 19.50690 
1 1 1    3   13   16 o   45.694   10.886  1883.51  794.606   0.0000   0.0000  1883.51  794.606  ?   ?    45.694   10.886 0.000000 10.88608 
1 1 1    3   14    2 o  137.530   7.4575 15557.07  1655.84 15348.62  2419.40 15740.74  2271.06  135.381   11.126  137.436   10.271 -2.054962 15.14250 
1 1 1    3   14    3 o   32.022   9.5424  859.638  532.333  869.945  573.374  795.272  1432.82   32.372   9.9585   38.857   15.365 -6.484734 18.30963 
1 1 1    3   14    4 o  189.282   7.2991 29399.75  2238.91 31044.12  3854.67 28562.56  2750.43  191.845   12.466  185.909   9.1294 5.936874 15.45181 
1 1 1    3   14    5 o  274.069   11.810 63051.44  5245.15 61057.53  7443.07 65018.46  7392.72  263.832   17.508  273.119   16.784 -9.287018 24.25390 
1 1 1    3   14    6 o  182.095   8.4303 27412.88  2487.70 28654.79  3564.82 26233.97  3473.25  183.949   12.025  175.823   12.267 8.125961 17.17770 
1 1 1    3   14    7 o   90.230   5.0032  6669.25  728.713  6320.58  995.550  7071.67  1069.54   87.350   7.0943   92.397   7.1999 -5.046387 10.10779 
1 1 1    3   14    8 o   67.676   6.2639  3788.97  679.168  3981.50  772.955  3136.86  1422.52   69.218   6.9865   59.036   14.875 10.18202 16.43431 
1 1 1    3   14    9 o   77.041   13.200  5168.61  1588.67   0.0000   0.0000  5168.61  1588.67  ?   ?    77.041   13.200 0.000000 13.19982 
1 1 1    3   14   11 o  207.203   8.7479 35651.23  2937.35 39148.64  4951.57 33752.19  3648.69  212.310   14.478  199.704   11.321 12.60515 18.37892 
1 1 1    3   14   12 o  100.378   5.8178  8307.63  942.302  8146.60  1298.69  8486.66  1369.35   98.563   8.2054  100.494   8.4879 -1.931343 11.80565 
1 1 1    3   14   13 o   45.936   10.246  1851.83  743.278  1599.68  1365.81  1957.94  885.958   43.806   15.454   46.899   11.697 -3.092743 19.38110 
1 1 1    3   14   14 o   69.423   11.996  4308.78  1300.74  4384.67  1497.20  4075.18  2626.70   69.017   13.868   62.610   21.471 6.406677 25.56021 
1 1 1    3   14   15 o   60.508   13.821  3424.35  1325.52  3424.35  1325.52   0.0000   0.0000   60.508   13.821  ?   ?  0.000000 13.82108 
1 1 1    3   14   16 o  104.778   10.920  9554.57  1826.98  9026.24  2141.60 10966.98  3501.58  100.012   13.564  102.874   21.687 -2.862152 25.57963 
1 1 1    3   15    0 o   80.895   7.5925  5417.33  983.676   0.0000   0.0000  5417.33  983.676  ?   ?    80.895   7.5925 0.000000 7.592504 
1 1 1    3   15    1 o   70.879   5.9928  4134.06  681.893  3960.01  1072.75  4252.07  883.306   68.440   9.9650   71.531   7.7437 -3.091293 12.62005 
1 1 1    3   15    2 o  141.793   7.4963 16567.97  1716.36 16567.97  1716.36   0.0000   0.0000  141.793   7.4963  ?   ?  0.000000 7.496267 
1 1 1    3   15    3 o   45.464   13.592  1789.56  1078.77  1789.56  1078.77   0.0000   0.0000   45.464   13.592  ?   ?  0.000000 13.59219 
1 1 1    3   15    4 o   90.893   6.8641  6825.38  1003.59  5148.91  1487.73  8225.31  1359.51   77.155   12.313   99.335   8.5282 -22.17970 14.97772 
1 1 1    3   15    5 f  124.333   5.2432 12635.83  1056.42 12013.94  1455.69 13327.80  1535.52  120.469   7.4937  126.905   7.4998 -6.436371 10.60200 
1 1 1    3   15    6 f  112.602   5.4082 10367.62  986.868 10455.52  1371.95 10273.38  1420.60  112.348   7.5799  111.246   7.9321 1.101898 10.97149 
1 1 1    3   15    7 o   60.920   11.373  3205.78  1081.49  3060.69  1304.57  3524.61  1933.84   58.792   13.910   62.284   18.089 -3.492146 22.81854 
1 1 1    3   15   10 o  115.681   6.6143 11066.32  1234.79 12377.02  2198.04 10461.96  1492.56  120.040   11.438  111.822   8.2958 8.217888 14.12946 
1 1 1    3   15   11 f  199.863   13.654 35086.54  4395.88   0.0000   0.0000 35086.54  4395.88  ?   ?   199.863   13.654 0.000000 13.65413 
1 1 1    3   15   12 o  123.293   10.383 13038.29  2055.17   0.0000   0.0000 13038.29  2055.17  ?   ?   123.293   10.383 0.000000 10.38276 
1 1 1    3   15   13 o   72.600   6.9030  4435.33  802.371  4418.79  1090.69  4454.84  1184.57   71.220   9.7027   71.046   10.614 0.1742020 14.38063 
1 1 1    3   15   15 o   29.691   11.441  565.960  777.720  594.228  1550.46  556.457  898.999   36.987   15.464   30.838   12.178 6.148338 19.68321 
1 1 1    3   16    0 o  107.908   7.3362  9622.96  1275.25  8569.71  1973.92 10377.48  1670.72   99.971   12.454  111.419   9.3392 -11.44779 15.56697 
1 1 1    3   16    1 o   75.928   9.9420  4884.23  1193.91   0.0000   0.0000  4884.23  1193.91  ?   ?    75.928   9.9420 0.000000 9.941967 
1 1 1    3   16    2 o   72.359   9.5981  4430.91  1097.70   0.0000   0.0000  4430.91  1097.70  ?   ?    72.359   9.5981 0.000000 9.598078 
1 1 1    3   16    3 f   98.356   6.6106  7975.46  1047.54  8159.97  1165.12  7197.28  2392.80   99.310   7.2907   89.205   17.176 10.10501 18.65901 
1 1 1    3   16    4 o  122.691   7.6615 12441.11  1515.67 12441.11  1515.67   0.0000   0.0000  122.691   7.6615  ?   ?  0.000000 7.661510 
1 1 1    3   16    5 o   76.273   13.662  5071.85  1626.64  5071.85  1626.64   0.0000   0.0000   76.273   13.662  ?   ?  0.000000 13.66197 
1 1 1    3   16    6 o  133.164   10.536 14880.61  2254.97 17510.10  2778.23  9803.74  3860.38  143.784   12.034  100.798   23.981 42.98546 26.83138 
1 1 1    3   16    8 f  143.075   5.9386 16819.13  1376.90 16976.77  1917.86 16651.46  1977.99  142.567   8.3375  141.004   8.6988 1.562714 12.04922 
1 1 1    3   16    9 o  120.709   12.243 12665.48  2361.79 12665.48  2361.79   0.0000   0.0000  120.709   12.243  ?   ?  0.000000 12.24329 
1 1 1    3   16   10 o   51.486   10.571  2330.81  852.463  2475.27  1499.12  2261.77  1036.32   51.803   16.130   50.057   12.742 1.745274 20.55602 
1 1 1    3   16   11 o   60.435   9.3570  3174.52  886.784  2620.05  1464.67  3495.40  1114.21   52.309   15.883   62.514   11.419 -10.20573 19.56192 
1 1 1    3   16   12 o   25.050   10.452  183.611  706.226  153.004  781.713  319.520  1647.26   25.839   10.902   35.996   15.522 -10.15693 18.96819 
1 1 1    3   16   13 o   41.786   19.565 -1537.7090  3317.21   0.0000   0.0000 -1537.7090  3317.21  ?   ?    41.786   19.565 0.000000 19.56521 
1 1 1    3   17    0 o   60.378   6.5404  3019.45  629.706  3020.71  873.908  3018.09  908.156   59.740   9.3323   59.605   9.7384 0.1348953 13.48811 
1 1 1    3   17    1 o   33.539   13.377  537.135  1094.71  739.008  1291.31   21.411  2063.96   37.074   14.610   40.024   17.317 -2.949661 22.65650 
1 1 1    3   17    2 o  111.025   25.697 11976.68  4531.99   0.0000   0.0000 11976.68  4531.99  ?   ?   111.025   25.697 0.000000 25.69735 
1 1 1    3   17    3 o  287.865   21.061 75208.66  9756.73   0.0000   0.0000 75208.66  9756.73  ?   ?   287.865   21.061 0.000000 21.06124 
1 1 1    3   17    4 o  202.195   9.7253 34061.24  3186.60 31378.38  4621.95 36491.91  4399.35  189.915   15.144  206.548   13.213 -16.63348 20.09757 
1 1 1    3   17    5 o  121.342   8.2077 12270.45  1604.45 12270.45  1604.45   0.0000   0.0000  121.342   8.2077  ?   ?  0.000000 8.207692 
1 1 1    3   17    6 o   67.260   11.300  3946.80  1188.01  3946.80  1188.01   0.0000   0.0000   67.260   11.300  ?   ?  0.000000 11.30017 
1 1 1    3   17    7 o  110.446   7.2475 10140.70  1289.97  9659.20  2210.55 10389.34  1588.49  104.724   13.328  111.094   8.8981 -6.370003 16.02502 
1 1 1    3   17    8 o   76.128   8.6008  4912.41  1042.45  4344.04  1858.11  5173.48  1259.31   67.590   16.985   77.442   10.289 -9.851746 19.85822 
1 1 1    3   17    9 o  104.563   6.0134  9075.75  1014.67  8260.85  1414.74  9938.96  1456.08   98.311   8.9793  108.259   8.3646 -9.948227 12.27166 
1 1 1    3   17   10 o  116.789   6.8714 11414.34  1294.75 12346.20  1488.51  8517.60  2624.41  121.038   7.6278   92.569   18.143 28.46879 19.68167 
1 1 1    3   17   11 o   54.809   12.345  2724.21  1070.14  3017.42  1188.99  1473.59  2455.58   57.426   13.070   47.445   19.616 9.981262 23.57180 
1 1 1    3   18    0 o   47.244   16.584  1810.97  1571.49  1810.97  1571.49   0.0000   0.0000   47.244   16.584  ?   ?  0.000000 16.58425 
1 1 1    3   18    1 o   72.422   26.808  5055.47  4173.31   0.0000   0.0000  5055.47  4173.31  ?   ?    72.422   26.808 0.000000 26.80847 
1 1 1    3   18    2 o   44.379   9.8168  1713.12  687.285  1804.69  993.373  1629.04  951.889   45.175   12.919   43.096   12.741 2.079247 18.14495 
1 1 1    3   18    3 o   93.841   6.6562  7296.07  1005.65  6936.29  1380.20  7703.26  1468.31   90.435   9.5628   95.317   9.6383 -4.882225 13.57732 
1 1 1    3   18    4 o   59.021   11.664  3065.16  1076.08   0.0000   0.0000  3065.16  1076.08  ?   ?    59.021   11.664 0.000000 11.66438 
1 1 1    3   18    5 o   26.775   11.202  175.211  814.304   0.0000   0.0000  175.211  814.304  ?   ?    26.775   11.202 0.000000 11.20164 
1 1 1    3   18    6 o  107.574   13.838 10398.78  2356.40 10398.78  2356.40   0.0000   0.0000  107.574   13.838  ?   ?  0.000000 13.83804 
1 1 1    3   18    7 o   42.463   16.741  1339.10  1696.26  1339.10  1696.26   0.0000   0.0000   42.463   16.741  ?   ?  0.000000 16.74076 
1 1 1    3   18    8 o  109.112   6.7559  9942.87  1188.68  9639.95  1592.46 10324.02  1786.29  105.995   9.3674  109.152   10.218 -3.156937 13.86172 
1 1 1    3   18    9 o   38.100   16.399  364.679  1831.74  364.679  1831.74   0.0000   0.0000   38.100   16.399  ?   ?  0.000000 16.39925 
1 1 1    3   19    0 o  148.478   7.8642 18325.60  1885.49 17771.66  3114.42 18646.10  2368.95  142.679   13.636  148.696   9.8874 -6.017593 16.84330 
1 1 1    3   19    1 o  174.083   6.9112 25025.17  1949.68 25361.43  2703.53 24660.78  2814.35  173.467   9.6557  170.650   10.224 2.816528 14.06281 
1 1 1    3   19    2 o   56.890   9.0792  2777.82  808.894  2513.98  1143.90  3041.71  1144.00   52.666   13.377   58.321   12.482 -5.654598 18.29581 
1 1 1    3   19    3 o   54.230   11.095  2611.72  942.142  3289.43  1801.39  2356.54  1105.38   58.332   17.593   50.739   13.286 7.593128 22.04600 
1 1 1    3   19    4 o   38.292   11.925  1298.39  819.332  778.058  1558.56  1497.10  963.159   38.105   15.678   40.901   12.957 -2.796383 20.33950 
1 1 1    3   19    5 o   44.594   16.564  1686.97  1595.98  1686.97  1595.98   0.0000   0.0000   44.594   16.564  ?   ?  0.000000 16.56440 
1 1 1    3   19    6 o   23.397   10.840 -696.9432  976.752   0.0000   0.0000 -696.9432  976.752  ?   ?    23.397   10.840 0.000000 10.84031 
1 1 1    3   19    7 o  164.253   11.570 23494.89  3059.92 22443.40  3633.99 26056.86  5672.43  157.592   14.388  158.658   22.710 -1.066284 26.88453 
1 1 1    3   20    0 o   87.687   9.3983  6593.29  1314.68  6996.15  2767.25  6475.86  1494.06   82.312   20.751   86.066   10.961 -3.754578 23.46831 
1 1 1    3   20    1 o  117.124   9.1118 11674.02  1715.82 10027.35  2903.68 12557.50  2126.87  101.586   18.312  120.182   11.044 -18.59603 21.38463 
1 1 1    3   20    2 o   49.180   18.293  2071.51  1947.74  2071.51  1947.74   0.0000   0.0000   49.180   18.293  ?   ?  0.000000 18.29282 
1 1 1    3   20    4 o  154.905   8.7340 20249.10  2183.54 17154.58  2287.10 52118.14  7339.60  141.644   10.029  231.411   19.761 -89.76698 22.16050 
1 1 1    4  -21    0 o  124.095   10.352 13217.95  2062.85 13217.95  2062.85   0.0000   0.0000  124.095   10.352  ?   ?  0.000000 10.35234 
1 1 1    4  -21    1 o   37.510   12.066  1209.72  832.767  1209.72  832.767   0.0000   0.0000   37.510   12.066  ?   ?  0.000000 12.06583 
1 1 1    4  -21    2 o   38.452   12.068  1283.74  837.231  1283.74  837.231   0.0000   0.0000   38.452   12.068  ?   ?  0.000000 12.06761 
1 1 1    4  -21    3 o   39.170   9.4848  1343.62  595.644  1442.61  817.301  1231.48  869.891   40.420   11.765   37.962   12.343 2.458046 17.05213 
1 1 1    4  -21    4 o   29.912   11.674  521.596  817.846 -2186.3250  3958.23  642.356  835.883   44.988   21.162   31.297   11.909 13.69124 24.28326 
1 1 1    4  -21    5 o   30.488   13.663 -400.1328  1394.89 -1835.0240  4133.91 -215.7707  1481.79   46.923   21.929   32.374   14.320 14.54909 26.19045 
1 1 1    4  -21    6 o   83.832   12.926  6199.92  1699.57  2603.61  4276.57  6874.44  1852.11   60.614   25.532   88.101   13.395 -27.48656 28.83214 
1 1 1    4  -21    7 o   26.901   12.411 -829.1119  1260.47 -5100.7578  4560.46 -475.8007  1311.56   43.352   21.003   29.215   13.158 14.13658 24.78459 
1 1 1    4  -21    8 o  111.459   6.7949 10283.73  1221.44 11768.40  1755.56  8890.71  1700.51  118.233   9.2360  102.140   10.420 16.09357 13.92380 
1 1 1    4  -21    9 o  108.325   6.9042  9718.89  1205.67  6012.70  1763.89 12968.92  1651.77   82.357   13.698  124.654   8.2231 -42.29652 15.97626 
1 1 1    4  -20    0 o  115.726   11.473 11745.99  2123.33   0.0000   0.0000 11745.99  2123.33  ?   ?   115.726   11.473 0.000000 11.47343 
1 1 1    4  -20    1 o   44.377   15.184  1734.85  1313.60   0.0000   0.0000  1734.85  1313.60  ?   ?    44.377   15.184 0.000000 15.18418 
1 1 1    4  -20    2 o   55.421   9.7840  2671.12  846.586  2671.12  846.586   0.0000   0.0000   55.421   9.7840  ?   ?  0.000000 9.783996 
1 1 1    4  -20    3 o  122.383   9.1570 12667.27  1802.90 12667.27  1802.90   0.0000   0.0000  122.383   9.1570  ?   ?  0.000000 9.156978 
1 1 1    4  -20    4 o   69.811   10.951  4242.17  1198.12  4521.32  3305.74  4199.95  1285.52   66.774   23.990   69.036   11.922 -2.262215 26.78865 
1 1 1    4  -20    5 o   63.676   13.257  3645.88  1323.47  3304.49  3272.17  3712.66  1447.12   60.503   23.424   63.791   14.347 -3.288418 27.46857 
1 1 1    4  -20    6 o   74.455   6.1998  4597.84  741.249  5091.14  1061.60  4128.54  1035.46   77.587   8.5874   69.468   9.4427 8.118904 12.76355 
1 1 1    4  -20    7 f   94.828   5.9887  7431.61  915.563  8826.77  1468.73  6544.88  1170.91  102.195   8.9590   88.169   8.2925 14.02669 12.20778 
1 1 1    4  -20    8 o   69.183   10.745  4161.33  1165.54  4161.33  1165.54   0.0000   0.0000   69.183   10.745  ?   ?  0.000000 10.74477 
1 1 1    4  -20    9 o   28.111   11.612  268.590  859.385  268.590  859.385   0.0000   0.0000   28.111   11.612  ?   ?  0.000000 11.61218 
1 1 1    4  -20   10 o  131.722   8.3476 14530.12  1772.65 16606.65  2326.23 11654.43  2737.50  139.664   10.352  113.712   15.239 25.95211 18.42253 
1 1 1    4  -20   11 o  123.813   6.7984 12672.20  1358.82 12941.77  2069.11 12467.77  1801.83  123.499   10.436  121.816   9.1953 1.682701 13.90940 
1 1 1    4  -20   12 o  107.104   7.3637  9511.21  1270.32 10771.06  1897.34  8487.61  1710.21  112.730   10.507   99.870   10.736 12.85984 15.02183 
1 1 1    4  -20   13 o  130.596   6.5768 14056.20  1387.41 11707.62  1966.17 16385.40  1958.04  117.644   10.421  140.182   8.6618 -22.53823 13.55084 
1 1 1    4  -19    0 o   58.267   6.7141  2835.29  622.368  3077.56  844.901  2547.88  920.242   60.083   8.9508   53.943   10.902 6.139996 14.10588 
1 1 1    4  -19    1 o  100.533   11.659  8721.83  1864.22   0.0000   0.0000  8721.83  1864.22  ?   ?   100.533   11.659 0.000000 11.65925 
1 1 1    4  -19    2 o   32.762   12.842  615.825  992.837   0.0000   0.0000  615.825  992.837  ?   ?    32.762   12.842 0.000000 12.84168 
1 1 1    4  -19    3 o  148.480   9.1784 18486.78  2197.64 23665.74  4107.66 16409.89  2601.23  162.992   15.748  138.404   11.708 24.58806 19.62281 
1 1 1    4  -19    4 o   76.125   22.843  5767.75  3042.68  5767.75  3042.68   0.0000   0.0000   76.125   22.843  ?   ?  0.000000 22.84281 
1 1 1    4  -19    5 o   71.615   9.2318  4344.05  1046.45  4344.05  1046.45   0.0000   0.0000   71.615   9.2318  ?   ?  0.000000 9.231819 
1 1 1    4  -19    6 o   98.213   6.9373  7982.50  1097.02  7992.65  1446.12  7968.76  1683.68   97.490   9.2649   96.662   10.941 0.8284378 14.33696 
1 1 1    4  -19    7 o   63.890   9.2425  3464.78  929.121  3464.78  929.121   0.0000   0.0000   63.890   9.2425  ?   ?  0.000000 9.242537 
1 1 1    4  -19    8 o  159.107   6.0671 20752.80  1564.31 21061.92  2294.15 20484.18  2138.58  158.979   8.9411  157.016   8.4357 1.963196 12.29246 
1 1 1    4  -19    9 o  143.011   5.8388 16749.58  1353.17 17916.17  2018.66 15797.62  1823.53  146.799   8.5223  137.952   8.1937 8.847000 11.82229 
1 1 1    4  -19   10 o   84.887   7.1421  5975.84  973.349  6545.35  1334.22  5327.90  1423.12   88.122   9.4928   78.686   11.500 9.436195 14.91200 
1 1 1    4  -19   11 o  122.445   8.0995 12480.62  1598.06 14414.79  2093.05  9777.11  2474.56  130.766   9.9518  104.963   14.972 25.80363 17.97811 
1 1 1    4  -19   12 o   63.243   8.1780  3377.00  818.508  2961.98  1143.50  3813.06  1172.12   57.685   12.586   66.138   11.345 -8.452469 16.94448 
1 1 1    4  -19   13 o  162.942   12.596 22987.88  3300.08   0.0000   0.0000 22987.88  3300.08  ?   ?   162.942   12.596 0.000000 12.59570 
1 1 1    4  -19   14 o   57.754   14.789  3012.57  1390.14   0.0000   0.0000  3012.57  1390.14  ?   ?    57.754   14.789 0.000000 14.78896 
1 1 1    4  -18    0 o   46.430   16.849  1659.40  1636.02   0.0000   0.0000  1659.40  1636.02  ?   ?    46.430   16.849 0.000000 16.84919 
1 1 1    4  -18    2 o  177.880   6.4556 25907.58  1860.89 19255.35  3072.79 29760.32  2338.49  150.645   12.706  190.271   7.5841 -39.62556 14.79695 
1 1 1    4  -18    4 o  154.281   11.783 20026.09  2923.60   0.0000   0.0000 20026.09  2923.60  ?   ?   154.281   11.783 0.000000 11.78272 
1 1 1    4  -18    5 o  154.045   7.3275 19469.39  1829.20 19469.39  1829.20   0.0000   0.0000  154.045   7.3275  ?   ?  0.000000 7.327538 
1 1 1    4  -18    6 o   72.297   10.092  4413.20  1150.13  4413.20  1150.13   0.0000   0.0000   72.297   10.092  ?   ?  0.000000 10.09200 
1 1 1    4  -18    7 o  209.948   13.617 37442.64  4608.02 37442.64  4608.02   0.0000   0.0000  209.948   13.617  ?   ?  0.000000 13.61748 
1 1 1    4  -18    8 o   56.480   8.2459  2680.98  732.484  2818.79  912.155  2430.76  1229.11   57.450   10.170   52.554   14.127 4.895149 17.40724 
1 1 1    4  -18    9 o   36.151   16.465 -1010.4670  2123.97 -1010.4670  2123.97   0.0000   0.0000   36.151   16.465  ?   ?  0.000000 16.46474 
1 1 1    4  -18   11 o   44.062   12.265  1694.19  907.972  1032.26  2923.67  1764.84  955.203   50.430   21.169   44.938   12.605 5.491371 24.63795 
1 1 1    4  -18   12 o   36.642   12.348  1077.11  868.616  2655.84  2637.67  885.076  919.928   57.451   21.304   34.923   12.641 22.52795 24.77156 
1 1 1    4  -18   13 o   45.752   14.472  1797.52  1201.91   0.0000   0.0000  1797.52  1201.91  ?   ?    45.752   14.472 0.000000 14.47221 
1 1 1    4  -18   14 o   38.392   13.879  1110.85  1108.54   0.0000   0.0000  1110.85  1108.54  ?   ?    38.392   13.879 0.000000 13.87914 
1 1 1    4  -18   16 o   21.850   7.6693  350.623  336.071  314.893  358.033  615.357  974.565   21.558   7.8732   32.696   12.749 -11.13772 14.98382 
1 1 1    4  -18   17 o  134.744   7.5496 15008.42  1641.87 15392.54  2169.82 14493.85  2511.35  135.486   9.9523  130.454   12.014 5.032639 15.60107 
1 1 1    4  -17    0 o  118.104   5.1583 11386.98  987.240 10800.13  1429.26 11922.48  1365.28  114.231   7.7671  120.266   7.0359 -6.035477 10.48004 
1 1 1    4  -17    1 o   86.253   6.4795  6133.85  899.060  6906.23  1206.35  5168.86  1348.40   91.080   8.2632   77.844   10.995 13.23658 13.75403 
1 1 1    4  -17    2 o  124.930   6.9858 12861.22  1408.63 13817.47  1948.02 11813.22  2039.33  128.648   9.4093  118.364   10.749 10.28402 14.28567 
1 1 1    4  -17    3 o  102.798   5.2035  8649.45  864.007  9086.52  1293.72  8297.56  1160.83  104.763   7.6738  100.219   7.1955 4.544472 10.51962 
1 1 1    4  -17    4 f  223.716   7.1243 41117.87  2582.82 40816.22  3703.08 41403.62  3604.24  221.225   10.329  223.027   9.9724 -1.801819 14.35774 
1 1 1    4  -17    5 o   99.214   9.5372  8235.97  1514.48   0.0000   0.0000  8235.97  1514.48  ?   ?    99.214   9.5372 0.000000 9.537195 
1 1 1    4  -17    7 o  106.463   14.578  9785.11  2449.07  9785.11  2449.07   0.0000   0.0000  106.463   14.578  ?   ?  0.000000 14.57839 
1 1 1    4  -17    8 o  198.289   14.511 33455.21  4630.40 33455.21  4630.40   0.0000   0.0000  198.289   14.511  ?   ?  0.000000 14.51078 
1 1 1    4  -17    9 o   17.843   8.5795 -1065.0330  726.726 -1963.6880  1863.81 -903.9106  789.190   30.444   14.382   19.717   9.3278 10.72704 17.14182 
1 1 1    4  -17   10 o   31.379   12.665  395.334  993.958   0.0000   0.0000  395.334  993.958  ?   ?    31.379   12.665 0.000000 12.66509 
1 1 1    4  -17   11 o   44.896   14.094  1696.10  1141.86   0.0000   0.0000  1696.10  1141.86  ?   ?    44.896   14.094 0.000000 14.09356 
1 1 1    4  -17   12 o   40.218   10.739  1393.47  713.050 -779.2868  2539.74  1579.40  742.932   40.945   18.387   42.748   10.739 -1.802197 21.29318 
1 1 1    4  -17   13 o  237.766   7.5653 46518.32  2914.95 52142.92  4194.77 41266.00  4053.58  250.067   10.351  221.588   11.326 28.47876 15.34392 
1 1 1    4  -17   14 o   52.156   13.229  2395.95  1119.86  2560.74  1272.19  1828.80  2360.16   53.763   14.339   51.495   19.906 2.267677 24.53241 
1 1 1    4  -17   15 o   94.280   5.7706  7294.71  877.411  9192.71  1125.91  4359.52  1400.14  105.682   6.6074   70.869   12.656 34.81320 14.27692 
1 1 1    4  -17   16 o   51.370   8.8863  2250.65  712.979  2259.23  1110.58  2244.63  929.914   50.455   13.369   50.600   11.590 -0.1455917 17.69305 
1 1 1    4  -17   17 o   68.163   7.9983  3900.62  866.700  4989.14  1471.00  3321.81  1072.66   75.544   12.450   61.832   11.114 13.71238 16.68852 
1 1 1    4  -17   18 f  152.576   7.8894 19266.87  1944.00 18959.38  2579.06 19671.42  2958.24  150.055   10.676  152.051   12.106 -1.996719 16.14082 
1 1 1    4  -17   19 o  107.275   8.9701  9606.83  1545.08  9606.83  1545.08   0.0000   0.0000  107.275   8.9701  ?   ?  0.000000 8.970128 
1 1 1    4  -16    0 o  122.211   6.8386 12303.69  1348.93 12753.03  1858.29 11803.19  1961.23  123.563   9.3497  118.459   10.320 5.104218 13.92523 
1 1 1    4  -16    1 o   50.501   6.6434  2126.36  530.487  2469.80  659.016  1494.18  894.104   54.249   7.7136   41.683   12.354 12.56575 14.56475 
1 1 1    4  -16    2 o  130.230   6.2596 13886.39  1321.05 11623.96  2597.01 14676.16  1534.39  116.010   14.104  133.498   7.1183 -17.48842 15.79878 
1 1 1    4  -16    3 o   93.040   4.9507  7078.37  743.749  7923.08  1113.88  6398.80  999.096   98.007   7.0606   88.024   7.0636 9.983566 9.987343 
1 1 1    4  -16    4 o   89.133   6.1874  6530.65  888.195  6919.38  1206.79  6071.19  1311.98   91.267   8.2487   85.036   9.6940 6.231041 12.72847 
1 1 1    4  -16    5 o   32.022   10.446  827.897  622.852  483.637  1584.52  890.812  677.379   38.060   15.749   33.230   10.896 4.830051 19.15064 
1 1 1    4  -16    7 o   37.672   9.0444  1219.81  545.168   0.0000   0.0000  1219.81  545.168  ?   ?    37.672   9.0444 0.000000 9.044405 
1 1 1    4  -16    8 o   27.734   9.5413  585.275  518.906   0.0000   0.0000  585.275  518.906  ?   ?    27.734   9.5413 0.000000 9.541333 
1 1 1    4  -16    9 o   90.923   8.5827  6879.38  1249.65  6879.38  1249.65   0.0000   0.0000   90.923   8.5827  ?   ?  0.000000 8.582724 
1 1 1    4  -16   10 o   47.018   7.8417  1863.81  576.441  2036.79  681.579  1429.24  1080.31   48.958   8.9196   41.767   13.764 7.190849 16.40116 
1 1 1    4  -16   11 o   55.024   9.4478  2565.20  812.093  2565.20  812.093   0.0000   0.0000   55.024   9.4478  ?   ?  0.000000 9.447813 
1 1 1    4  -16   12 o  199.972   9.5009 32955.22  3078.85 37013.96  4285.78 28626.74  4425.90  210.231   12.639  183.554   15.011 26.67662 19.62280 
1 1 1    4  -16   13 f  255.963   11.780 54476.86  4886.40 66492.18  6844.10 41984.30  6978.70  280.117   15.133  218.903   19.890 61.21399 24.99252 
1 1 1    4  -16   14 o  203.479   11.170 34553.91  3669.24 47035.25  5010.78 20123.19  5387.89  236.208   13.142  147.974   23.234 88.23320 26.69354 
1 1 1    4  -16   15 o  120.716   8.4726 12082.85  1646.95 16484.30  2171.89  6127.37  2526.38  140.663   9.5851   81.620   19.388 59.04312 21.62799 
1 1 1    4  -16   16 o   93.258   6.6761  7163.68  1002.26  7421.72  1676.36  7020.13  1250.35   93.563   11.284   91.853   8.4963 1.710136 14.12497 
1 1 1    4  -16   17 o   39.025   13.455  1204.49  1032.18   0.0000   0.0000  1204.49  1032.18  ?   ?    39.025   13.455 0.000000 13.45506 
1 1 1    4  -16   18 o  110.304   7.3218 10083.20  1301.35  9429.40  1776.86 10839.63  1911.24  105.400   10.544  113.066   10.553 -7.665695 14.91814 
1 1 1    4  -16   19 o  111.869   5.5058 10238.73  998.117  9877.87  1212.45 10997.50  1758.13  109.380   6.8752  114.471   9.5653 -5.090332 11.77976 
1 1 1    4  -16   20 o  128.189   7.1277 13547.33  1474.81 11936.77  1852.84 16332.11  2436.38  119.438   9.6553  139.259   10.883 -19.82059 14.54838 
1 1 1    4  -15    0 o  148.691   5.3924 18037.00  1299.34 17955.51  1854.38 18115.60  1821.17  147.617   7.7793  148.331   7.6019 -0.7141418 10.87691 
1 1 1    4  -15    1 o  169.483   5.5455 23437.67  1523.09 22469.32  2176.82 24366.43  2131.84  165.286   8.1270  172.272   7.6363 -6.986008 11.15177 
1 1 1    4  -15    2 o   68.138   4.8413  3800.23  531.096  4082.14  768.424  3542.41  734.865   70.295   6.8319   65.395   7.0456 4.899612 9.814009 
1 1 1    4  -15    3 o  119.240   9.8501 11837.27  1886.31   0.0000   0.0000 11837.27  1886.31  ?   ?   119.240   9.8501 0.000000 9.850068 
1 1 1    4  -15    4 o  119.165   7.3293 11679.75  1408.51 12645.66  2282.32 11085.58  1790.05  122.678   11.619  115.449   9.6566 7.229019 15.10777 
1 1 1    4  -15    5 o  108.182   4.7337  9527.33  829.875 10297.77  1225.70  8875.22  1127.66  111.996   6.7854  103.955   6.7300 8.040741 9.556915 
1 1 1    4  -15    6 o   92.310   8.3219  7057.76  1231.49  7057.76  1231.49   0.0000   0.0000   92.310   8.3219  ?   ?  0.000000 8.321921 
1 1 1    4  -15    7 o  165.936   7.9748 22604.15  2144.46 25196.54  3013.42 19944.22  3052.42  173.970   10.741  154.038   12.331 19.93150 16.35364 
1 1 1    4  -15    8 o   94.370   9.4200  7419.57  1421.34   0.0000   0.0000  7419.57  1421.34  ?   ?    94.370   9.4200 0.000000 9.419979 
1 1 1    4  -15    9 o  227.370   14.528 43974.95  5325.10   0.0000   0.0000 43974.95  5325.10  ?   ?   227.370   14.528 0.000000 14.52821 
1 1 1    4  -15   10 o  116.130   11.515 11356.80  2138.45 11356.80  2138.45   0.0000   0.0000  116.130   11.515  ?   ?  0.000000 11.51500 
1 1 1    4  -15   12 o  242.057   8.7087 48313.20  3416.10 52922.63  5884.00 45969.54  4195.61  249.059   14.643  234.890   11.022 14.16945 18.32780 
1 1 1    4  -15   13 o  122.261   7.5516 12298.19  1488.86 12503.85  1897.57 11968.82  2401.43  122.711   9.6195  119.000   12.647 3.710938 15.88931 
1 1 1    4  -15   14 o  108.487   6.7128  9650.01  1174.34 12354.06  1359.04  1680.17  2333.18  122.769   6.8584   51.401   19.814 71.36799 20.96704 
1 1 1    4  -15   15 o  115.673   5.4779 10901.84  1026.84  5033.00  1148.92 34198.84  2289.10   77.662   9.3149  204.540   6.9061 -126.8777 11.59576 
1 1 1    4  -15   16 f   30.278   13.886 -972.2922  1545.31   0.0000   0.0000 -972.2922  1545.31  ?   ?    30.278   13.886 0.000000 13.88562 
1 1 1    4  -15   17 o   88.885   10.172  6651.75  1438.77  6716.01  1512.59  6041.27  4662.46   89.149   10.683   79.481   28.497 9.668243 30.43368 
1 1 1    4  -15   18 o   85.028   7.2924  5980.17  995.086  5243.84  1430.44  6670.64  1385.18   78.334   11.621   89.155   9.7462 -10.82166 15.16683 
1 1 1    4  -15   19 o  136.454   7.2484 15385.90  1597.07 15898.75  2472.68 15018.83  2091.95  136.882   11.247  133.785   9.7154 3.097092 14.86194 
1 1 1    4  -15   20 o  143.815   7.4456 17105.37  1729.29 16337.63  2300.97 18101.84  2621.40  139.277   10.267  146.150   11.152 -6.873093 15.15887 
1 1 1    4  -15   21 o   97.341   7.0835  7825.25  1109.71  7641.21  1348.27  8211.77  1953.88   95.698   8.7923   97.805   12.622 -2.107414 15.38257 
1 1 1    4  -14    0 o  205.583   6.4324 34532.96  2142.98 33315.98  3034.38 35743.95  3026.90  201.010   9.3152  208.339   8.9654 -7.328766 12.92875 
1 1 1    4  -14    1 o  120.045   7.0190 11827.17  1359.50 12488.89  2029.95 11288.97  1830.69  122.482   10.323  116.571   9.7815 5.911446 14.22146 
1 1 1    4  -14    2 o  152.673   7.8001 19149.97  1923.38 19460.15  2815.02 18878.38  2634.11  152.707   11.459  150.617   10.865 2.090485 15.79100 
1 1 1    4  -14    3 o   97.945   4.5518  7802.54  722.473  7716.12  1053.28  7879.33  992.860   96.953   6.7459   98.061   6.2809 -1.108406 9.217211 
1 1 1    4  -14    4 o  128.462   5.5307 13445.66  1151.35 14439.22  1958.35 12920.82  1423.32  132.174   9.2003  125.526   7.0252 6.648346 11.57585 
1 1 1    4  -14    5 o   74.323   5.6706  4527.75  677.824  4405.08  927.031  4668.66  993.604   72.892   7.9782   74.994   8.3158 -2.101364 11.52410 
1 1 1    4  -14    6 o  195.663   8.8052 31462.90  2791.91 33401.62  3936.51 29500.67  3960.31  199.969   12.206  187.448   13.120 12.52040 17.92006 
1 1 1    4  -14    7 o   23.842   7.1683  469.080  299.416  586.294  421.338  349.500  425.571   26.956   8.5732   23.213   8.5672 3.742348 12.12009 
1 1 1    4  -14    8 o   66.501   5.3764  3626.02  574.442  4103.76  1184.16  3479.00  656.914   69.627   10.848   64.981   6.3181 4.645332 12.55407 
1 1 1    4  -14    9 o   97.994   6.0544  7864.00  956.743  8200.58  1331.70  7504.94  1375.43   99.618   8.3255   95.102   9.0331 4.516022 12.28459 
1 1 1    4  -14   10 o  117.238   6.8303 11273.17  1292.05   0.0000   0.0000 11273.17  1292.05  ?   ?   117.238   6.8303 0.000000 6.830318 
1 1 1    4  -14   11 o   75.060   6.4670  4636.24  778.944   0.0000   0.0000  4636.24  778.944  ?   ?    75.060   6.4670 0.000000 6.466981 
1 1 1    4  -14   12 o   53.389   9.0259  2410.86  753.070  2410.86  753.070   0.0000   0.0000   53.389   9.0259  ?   ?  0.000000 9.025921 
1 1 1    4  -14   13 o   47.278   5.6647  1849.87  425.361  1849.87  425.361   0.0000   0.0000   47.278   5.6647  ?   ?  0.000000 5.664720 
1 1 1    4  -14   14 o  144.603   6.4704 17099.76  1516.24 20021.85  2520.03 15441.66  1898.30  155.156   10.077  136.673   8.6149 18.48224 13.25775 
1 1 1    4  -14   15 o   62.090   5.8175  3170.53  578.521  2889.76  879.195  3384.92  768.281   58.490   9.6096   63.859   7.5715 -5.369495 12.23402 
1 1 1    4  -14   16 o  157.003   9.0418 20321.99  2290.76 26148.81  3103.60 13348.57  3395.26  177.521   10.840  124.127   17.354 53.39407 20.46129 
1 1 1    4  -14   17 o   47.437   14.818  1905.19  1264.04  1905.19  1264.04   0.0000   0.0000   47.437   14.818  ?   ?  0.000000 14.81817 
1 1 1    4  -14   18 o  136.591   9.0559 15496.13  1993.14 16031.25  2422.76 14375.59  3505.88  138.189   10.907  127.458   17.430 10.73090 20.56188 
1 1 1    4  -14   19 o  136.273   7.5715 15308.15  1665.45 15212.56  2298.43 15413.82  2416.64  134.749   10.612  135.432   11.109 -0.6828461 15.36276 
1 1 1    4  -14   20 o   81.034   11.779  5654.14  1501.53   0.0000   0.0000  5654.14  1501.53  ?   ?    81.034   11.779 0.000000 11.77929 
1 1 1    4  -14   21 o  103.601   11.111  9132.16  1836.25   0.0000   0.0000  9132.16  1836.25  ?   ?   103.601   11.111 0.000000 11.11073 
1 1 1    4  -14   22 o  113.039   7.8805 10581.82  1434.55 12042.85  2308.00  9662.05  1831.25  118.940   12.145  107.014   10.703 11.92579 16.18800 
1 1 1    4  -13    0 o  155.411   7.7500 19746.15  1951.82 16579.15  2785.30 22801.89  2735.94  140.948   12.318  166.161   10.210 -25.21280 15.99933 
1 1 1    4  -13    1 o  164.879   7.7200 22214.72  2062.71 23258.39  2909.00 21159.32  2925.28  167.715   10.760  159.747   11.374 7.967834 15.65740 
1 1 1    4  -13    2 o  226.950   7.8922 42093.09  2902.57 41603.33  5002.10 42341.71  3563.95  223.237   13.896  227.130   9.6828 -3.892639 16.93680 
1 1 1    4  -13    3 o  179.630   8.2360 26385.80  2397.46 28333.21  3380.23 24414.50  3400.89  185.062   11.326  171.408   12.326 13.65369 16.73912 
1 1 1    4  -13    4 o  106.575   5.4756  9264.58  942.484  9542.84  1186.64  8789.11  1551.17  107.973   6.8168  103.126   9.3846 4.847824 11.59912 
1 1 1    4  -13    5 o   97.750   4.3427  7762.22  687.918  7496.30  989.258  8011.22  957.257   95.703   6.4157   99.011   5.9943 -3.307495 8.780303 
1 1 1    4  -13    6 o   41.042   5.2548  1392.35  341.473  1597.99  534.089  1250.17  444.098   43.568   7.8536   38.497   7.3872 5.070492 10.78192 
1 1 1    4  -13    7 o  160.283   5.6320 20914.52  1462.88 19723.36  2077.85 22085.22  2059.92  155.011   8.3019  164.367   7.7336 -9.355835 11.34589 
1 1 1    4  -13    8 o  131.314   4.7567 14021.38  1012.21 13864.00  1438.05 14175.92  1425.01  130.153   6.8421  131.639   6.7022 -1.486221 9.577774 
1 1 1    4  -13    9 o  142.357   7.3490 16610.81  1689.59 16011.88  2447.40 17156.18  2335.41  138.785   10.971  143.967   10.074 -5.181686 14.89470 
1 1 1    4  -13   10 o   86.643   6.6324  6164.52  924.163  4464.88  1420.70  7411.30  1216.79   72.273   12.588   94.783   7.9966 -22.51045 14.91289 
1 1 1    4  -13   11 o  103.202   8.7886  8810.13  1455.82   0.0000   0.0000  8810.13  1455.82  ?   ?   103.202   8.7886 0.000000 8.788574 
1 1 1    4  -13   12 o  215.727   13.687 39138.85  4759.93   0.0000   0.0000 39138.85  4759.93  ?   ?   215.727   13.687 0.000000 13.68660 
1 1 1    4  -13   13 o  103.271   6.4554  8744.55  1074.92  8744.55  1074.92   0.0000   0.0000  103.271   6.4554  ?   ?  0.000000 6.455434 
1 1 1    4  -13   14 o  187.848   8.4799 29029.47  2581.39 29029.47  2581.39   0.0000   0.0000  187.848   8.4799  ?   ?  0.000000 8.479882 
1 1 1    4  -13   15 o  124.973   5.6881 12746.19  1151.96 12718.44  1904.65 12762.20  1446.52  123.680   9.5776  124.584   7.1954 -0.9037170 11.97934 
1 1 1    4  -13   16 o  106.820   4.6727  9284.74  808.870  9605.39  1073.90  8864.30  1229.69  108.313   6.1435  103.799   7.3582 4.514404 9.585752 
1 1 1    4  -13   17 o   51.221   6.4224  2173.65  521.373  2173.65  521.373   0.0000   0.0000   51.221   6.4224  ?   ?  0.000000 6.422437 
1 1 1    4  -13   18 o  172.759   12.128 24996.49  3373.74 24996.49  3373.74   0.0000   0.0000  172.759   12.128  ?   ?  0.000000 12.12765 
1 1 1    4  -13   19 o  171.639   7.4803 24206.96  2080.61 24584.62  3165.37 23919.67  2760.80  171.018   11.488  169.371   10.105 1.647095 15.29979 
1 1 1    4  -13   20 o  169.031   10.904 23930.96  2970.77 23205.32  3285.55 27182.74  6955.19  165.694   12.324  168.026   26.415 -2.331894 29.14858 
1 1 1    4  -13   21 f  104.784   10.623  9308.22  1778.86   0.0000   0.0000  9308.22  1778.86  ?   ?   104.784   10.623 0.000000 10.62274 
1 1 1    4  -13   22 o  169.737   7.6148 23755.41  2094.56 25212.26  3335.60 22807.00  2691.33  172.292   12.022  164.947   10.117 7.345551 15.71290 
1 1 1    4  -13   23 f   28.752   8.9910  681.294  465.219  474.903  499.469  2033.24  1278.33   25.913   9.3233   48.352   14.869 -22.43966 17.54989 
1 1 1    4  -12    0 o  132.898   4.8907 14347.64  1053.28 14820.43  1497.59 13884.86  1481.66  134.728   6.8822  130.371   7.0392 4.356339 9.844563 
1 1 1    4  -12    1 o  224.345   9.6676 41170.85  3514.72 43018.40  4964.07 39313.61  4977.07  227.925   13.500  217.608   14.191 10.31729 19.58684 
1 1 1    4  -12    2 o  223.219   9.7131 40750.26  3513.56 45440.59  4962.75 36036.55  4975.11  234.478   13.113  208.136   14.848 26.34143 19.80930 
1 1 1    4  -12    3 o  328.790   10.626 88561.26  5661.73 88494.17  6935.73 88695.25  9802.02  327.752   13.058  324.851   18.699 2.900757 22.80716 
1 1 1    4  -12    4 o  203.378   6.5393 33656.28  2155.23 33736.46  3056.60 33577.00  3039.38  203.187   9.2830  202.712   9.2523 0.4750824 13.10646 
1 1 1    4  -12    5 o  123.763   4.6913 12438.87  940.899 12168.37  1341.88 12700.48  1319.66  122.072   6.8104  124.756   6.5504 -2.684227 9.449325 
1 1 1    4  -12    6 o  324.623   13.489 87035.27  7096.24 83035.85 10057.78 90999.62 10013.56  313.037   19.930  328.477   18.891 -15.43909 27.46088 
1 1 1    4  -12    7 f  109.430   6.7093  9788.00  1184.05  8341.52  1748.09 11014.18  1609.48  100.221   10.941  115.792   8.6395 -15.57082 13.94088 
1 1 1    4  -12    8 o   95.287   9.2195  7499.39  1405.83  7499.39  1405.83   0.0000   0.0000   95.287   9.2195  ?   ?  0.000000 9.219455 
1 1 1    4  -12    9 o  206.475   9.0450 34913.82  3026.44 35873.25  4316.22 33985.89  4244.75  207.790   12.882  202.174   13.025 5.616135 18.31920 
1 1 1    4  -12   10 o  239.405   14.776 48067.77  5704.53   0.0000   0.0000 48067.77  5704.53  ?   ?   239.405   14.776 0.000000 14.77605 
1 1 1    4  -12   11 o  235.178   14.492 46461.46  5496.00 46461.46  5496.00   0.0000   0.0000  235.178   14.492  ?   ?  0.000000 14.49155 
1 1 1    4  -12   12 o  148.345   10.436 18245.88  2492.86   0.0000   0.0000 18245.88  2492.86  ?   ?   148.345   10.436 0.000000 10.43626 
1 1 1    4  -12   13 o  190.463   12.388 30300.84  3802.82   0.0000   0.0000 30300.84  3802.82  ?   ?   190.463   12.388 0.000000 12.38817 
1 1 1    4  -12   14 o  191.056   6.6808 29819.09  2068.46 28117.82  2523.35 33303.92  3611.45  185.086   8.4129  200.163   11.178 -15.07709 13.99051 
1 1 1    4  -12   15 o  158.135   7.5636 20497.69  1938.27 20497.69  1938.27   0.0000   0.0000  158.135   7.5636  ?   ?  0.000000 7.563632 
1 1 1    4  -12   16 o  111.965   6.2121 10274.84  1122.71  9842.96  1532.10 10775.70  1649.94  108.967   8.7502  113.969   9.0070 -5.001869 12.55755 
1 1 1    4  -12   17 o  141.484   6.2340 16341.88  1429.32 17004.80  1679.40 14599.81  2722.44  144.147   7.1894  131.543   12.939 12.60385 14.80189 
1 1 1    4  -12   18 o  176.981   9.0051 25793.19  2574.17 26734.10  3435.28 24588.35  3887.35  179.131   11.902  170.779   14.174 8.351715 18.50863 
1 1 1    4  -12   19 o   32.002   12.617  511.426  963.481  921.205  1071.14 -1225.1169  2205.04   36.791   13.589   36.508   16.685 0.2833595 21.51863 
1 1 1    4  -12   20 o   41.823   6.4424  1464.41  422.615  1444.44  505.676  1510.67  769.622   41.244   7.8526   41.794   11.155 -0.5504417 13.64190 
1 1 1    4  -12   21 o   34.129   12.720  780.151  942.642   0.0000   0.0000  780.151  942.642  ?   ?    34.129   12.720 0.000000 12.71972 
1 1 1    4  -12   22 o   61.232   8.6549  3172.17  834.879  3082.78  1137.61  3276.51  1229.09   59.202   12.261   60.871   12.863 -1.668186 17.77033 
1 1 1    4  -12   23 o   84.449   5.8561  5861.98  796.462  6179.67  937.396  5037.29  1510.34   86.522   6.7388   76.246   12.668 10.27561 14.34896 
1 1 1    4  -11    0 o  563.286   22.597 267214.31 20626.55 263776.81 29164.38 270654.50 29176.32  547.237   33.042  554.947   32.586 -7.710022 46.40697 
1 1 1    4  -11    1 o  248.899   8.7282 50480.41  3520.47 51338.21  4315.76 48774.49  6086.14  250.665   10.624  242.705   15.556 7.960281 18.83803 
1 1 1    4  -11    2 o  147.536   10.208 17853.26  2425.57   0.0000   0.0000 17853.26  2425.57  ?   ?   147.536   10.208 0.000000 10.20793 
1 1 1    4  -11    3 o  176.066   5.7315 25176.86  1635.32 24366.38  2321.57 25975.06  2303.91  172.987   8.2815  178.640   7.9585 -5.652649 11.48573 
1 1 1    4  -11    4 o  220.791   9.7910 39773.29  3503.19 36416.30  4984.74 43049.39  4924.32  209.861   14.751  228.655   13.347 -18.79480 19.89349 
1 1 1    4  -11    5 o  259.361   11.042 54996.63  4640.83 50474.41  6578.54 59476.71  6547.82  246.576   16.560  268.266   15.123 -21.69041 22.42632 
1 1 1    4  -11    6 o  129.857   7.0497 13755.92  1477.96 12039.06  2132.19 15343.75  2050.50  120.843   11.009  136.843   9.3018 -16.00054 14.41241 
1 1 1    4  -11    7 o  315.292   10.574 81299.35  5402.91 73551.44  9376.96 85150.04  6610.56  295.962   19.663  322.026   12.668 -26.06360 23.39009 
1 1 1    4  -11    8 o  209.596   9.2236 35873.18  3132.84 34823.99  4452.25 36902.13  4409.08  205.193   13.464  211.415   12.932 -6.221222 18.66828 
1 1 1    4  -11    9 o  300.179   10.063 73765.30  4894.96 75445.84  8503.30 72932.40  5986.31  299.989   17.568  297.688   12.409 2.301453 21.50872 
1 1 1    4  -11   10 o  100.859   4.9392  8265.45  807.290  8065.49  1346.00  8377.78  1008.89   99.012   8.4703  101.277   6.1767 -2.264961 10.48326 
1 1 1    4  -11   11 o  166.077   6.2858 22462.10  1691.71 21983.84  2886.77 22712.25  2087.77  163.102   10.986  166.784   7.7245 -3.682159 13.42972 
1 1 1    4  -11   12 o  195.372   7.1127 31156.66  2251.92 31044.68  3875.71 31213.73  2766.90  193.190   12.446  195.183   8.7477 -1.993210 15.21264 
1 1 1    4  -11   13 o   80.679   7.5891  5369.06  980.560  5369.06  980.560   0.0000   0.0000   80.679   7.5891  ?   ?  0.000000 7.589147 
1 1 1    4  -11   14 f  151.784   10.594 19113.53  2589.50   0.0000   0.0000 19113.53  2589.50  ?   ?   151.784   10.594 0.000000 10.59416 
1 1 1    4  -11   15 o   86.079   4.8707  6048.29  676.648  5784.83  1049.05  6236.00  885.464   83.684   7.8266   87.195   6.3091 -3.511269 10.05286 
1 1 1    4  -11   16 o  148.258   7.4704 18053.38  1789.04 18053.38  1789.04   0.0000   0.0000  148.258   7.4704  ?   ?  0.000000 7.470421 
1 1 1    4  -11   17 o   73.499   6.8703  4459.66  808.814  4006.10  938.819  5765.57  1593.03   69.266   8.5450   82.178   12.344 -12.91236 15.01279 
1 1 1    4  -11   18 o  170.824   8.1709 23939.77  2261.91 22102.38  3028.73 26256.89  3401.22  162.758   11.558  177.308   11.906 -14.55093 16.59382 
1 1 1    4  -11   19 o  174.843   8.2589 25058.11  2340.06 25844.95  3321.73 24282.90  3297.11  176.191   11.700  170.643   11.999 5.548187 16.75968 
1 1 1    4  -11   20 o   72.400   9.6481  4405.48  1103.81   0.0000   0.0000  4405.48  1103.81  ?   ?    72.400   9.6481 0.000000 9.648142 
1 1 1    4  -11   21 o  156.991   7.7487 20267.66  1971.34 21084.25  2736.02 19386.07  2842.85  158.743   10.698  151.742   11.650 7.000320 15.81670 
1 1 1    4  -11   22 o  153.239   11.568 19865.52  2851.45   0.0000   0.0000 19865.52  2851.45  ?   ?   153.239   11.568 0.000000 11.56789 
1 1 1    4  -11   23 o  130.804   6.0513 14033.87  1282.70 14552.21  2423.25 13832.10  1511.88  130.669   11.563  129.329   7.2429 1.339981 13.64424 
1 1 1    4  -11   24 o   66.735   6.8880  3694.39  734.196  8017.83  1739.87  2757.73  809.831   97.163   11.259   57.023   9.0672 40.13940 14.45583 
1 1 1    4  -10    0 o  276.719   8.1445 62305.49  3652.26 61815.80  5163.97 62795.60  5166.17  275.040   11.586  277.229   11.499 -2.188568 16.32391 
1 1 1    4  -10    1 o  113.794   5.0270 10508.62  927.008 10405.31  1587.60 10562.07  1141.88  112.720   8.7602  113.868   6.2116 -1.148743 10.73894 
1 1 1    4  -10    2 o  397.296   11.258 128880.20  7248.51 132010.00 10252.27 125751.90 10249.60  400.614   15.792  390.857   16.182 9.756897 22.61076 
1 1 1    4  -10    3 o  263.829   11.013 56810.15  4708.72 56217.37  6673.81 57397.74  6644.54  260.980   15.855  263.786   15.613 -2.806610 22.25229 
1 1 1    4  -10    4 o  142.881   6.1456 16579.06  1422.96 10874.59  2546.28 19169.58  1715.91  114.347   14.036  153.593   6.8939 -39.24667 15.63762 
1 1 1    4  -10    5 o  202.191   5.8237 33193.32  1908.17 35288.29  2711.64 31138.26  2685.68  208.280   8.0339  195.607   8.4726 12.67331 11.67597 
1 1 1    4  -10    6 o  248.940   8.3060 50430.57  3350.75 45672.56  5785.14 52832.55  4110.42  235.230   15.259  254.558   9.9642 -19.32770 18.22392 
1 1 1    4  -10    7 o  258.198   15.473 55051.96  6444.41   0.0000   0.0000 55051.96  6444.41  ?   ?   258.198   15.473 0.000000 15.47320 
1 1 1    4  -10    8 o  163.081   10.930 21824.86  2871.80   0.0000   0.0000 21824.86  2871.80  ?   ?   163.081   10.930 0.000000 10.92985 
1 1 1    4  -10    9 o  248.326   10.761 50418.16  4330.58 55175.15  6106.03 45603.63  6142.85  258.399   14.642  234.292   16.280 24.10645 21.89601 
1 1 1    4  -10   10 o  156.384   10.737 20112.92  2704.65   0.0000   0.0000 20112.92  2704.65  ?   ?   156.384   10.737 0.000000 10.73743 
1 1 1    4  -10   11 o  324.407   10.872 86321.12  5715.72 89987.95  9889.66 84481.98  7003.93  326.853   18.750  319.877   13.511 6.975739 23.11081 
1 1 1    4  -10   12 o  157.788   5.2550 20240.16  1343.70 20442.80  1883.46 20030.11  1917.55  158.327   7.3408  156.692   7.5517 1.635651 10.53166 
1 1 1    4  -10   13 o  215.489   8.0007 37963.07  2793.89 42515.04  4801.24 35632.50  3435.45  225.975   13.168  208.196   10.183 17.77873 16.64578 
1 1 1    4  -10   14 o   63.931   5.1179  3346.55  525.776  2902.53  696.856  3933.38  801.119   59.139   7.4357   69.011   7.2730 -9.871853 10.40129 
1 1 1    4  -10   15 o   48.865   7.1343  1991.49  548.296   0.0000   0.0000  1991.49  548.296  ?   ?    48.865   7.1343 0.000000 7.134326 
1 1 1    4  -10   16 o  183.960   8.6700 27791.65  2584.61   0.0000   0.0000 27791.65  2584.61  ?   ?   183.960   8.6700 0.000000 8.669960 
1 1 1    4  -10   17 o   82.350   5.8037  5559.53  769.550  5559.53  769.550   0.0000   0.0000   82.350   5.8037  ?   ?  0.000000 5.803723 
1 1 1    4  -10   18 o   57.935   9.7217  2845.54  880.393  2845.54  880.393   0.0000   0.0000   57.935   9.7217  ?   ?  0.000000 9.721745 
1 1 1    4  -10   19 o  130.826   6.9906 14026.35  1476.69   0.0000   0.0000 14026.35  1476.69  ?   ?   130.826   6.9906 0.000000 6.990623 
1 1 1    4  -10   20 o  129.156   6.8718 13670.29  1433.10   0.0000   0.0000 13670.29  1433.10  ?   ?   129.156   6.8718 0.000000 6.871793 
1 1 1    4  -10   21 o  137.961   9.9918 15878.43  2218.72 15878.43  2218.72   0.0000   0.0000  137.961   9.9918  ?   ?  0.000000 9.991777 
1 1 1    4  -10   22 o  157.353   6.4477 20274.05  1644.12 21737.69  2991.41 19640.57  1968.01  160.710   11.564  154.280   7.8981 6.430115 14.00338 
1 1 1    4  -10   23 o   80.005   5.7551  5271.34  741.159  5292.75  1505.31  5264.49  851.527   78.016   12.315   79.738   6.6505 -1.721687 13.99607 
1 1 1    4  -10   24 o   83.260   7.0147  5736.21  937.640  5436.56  1729.36  5860.97  1115.90   78.662   14.084   83.816   8.3258 -5.154167 16.36044 
1 1 1    4   -9    0 o  116.629   4.3997 11033.43  831.542 11512.34  1179.47 10560.13  1172.52  118.913   6.1416  113.853   6.3807 5.060059 8.856265 
1 1 1    4   -9    1 o  489.297   19.289 197977.41 15294.92 207112.50 21634.44 188849.30 21626.14  494.999   27.073  471.609   28.430 23.39026 39.25816 
1 1 1    4   -9    2 o  425.157   16.984 148764.50 11701.92 143469.70 16551.27 154056.30 16546.75  413.235   24.831  428.807   23.907 -15.57233 34.46937 
1 1 1    4   -9    3 o   66.371   4.2296  3587.26  452.555  4303.43  773.903  3215.09  557.884   72.487   6.6629   62.695   5.5483 9.791466 8.670504 
1 1 1    4   -9    4 o  361.864   14.337 107279.70  8407.16 103628.60 11881.46 110940.70 11897.61  352.918   20.868  365.508   20.165 -12.59039 29.01847 
1 1 1    4   -9    5 o  206.820   8.6520 34799.71  2899.76 30395.71  4095.54 39226.78  4106.25  192.329   13.221  218.924   11.616 -26.59497 17.59877 
1 1 1    4   -9    6 o  396.277   15.931 129028.10 10230.28 135889.59 14465.58 122162.40 14470.03  403.489   22.209  381.839   23.499 21.65002 32.33299 
1 1 1    4   -9    7 o  513.724   29.844 225270.20 24737.80 225270.20 24737.80   0.0000   0.0000  513.724   29.844  ?   ?  0.000000 29.84357 
1 1 1    4   -9    8 o  251.578   15.079 52156.70  6118.98 52156.70  6118.98   0.0000   0.0000  251.578   15.079  ?   ?  0.000000 15.07852 
1 1 1    4   -9    9 o  285.401   11.792 66586.58  5453.62 66586.58  5453.62   0.0000   0.0000  285.401   11.792  ?   ?  0.000000 11.79162 
1 1 1    4   -9   10 o  202.974   9.1548 33580.89  3011.22 37936.09  4243.46 29163.33  4273.73  214.897   12.236  187.874   14.141 27.02354 18.69987 
1 1 1    4   -9   11 o  281.860   16.762 66107.10  7621.76 66107.10  7621.76   0.0000   0.0000  281.860   16.762  ?   ?  0.000000 16.76207 
1 1 1    4   -9   12 f   60.824   4.6949  3022.04  459.177  3396.35  711.054  2754.30  601.385   64.219   6.9431   57.816   6.5333 6.402813 9.533666 
1 1 1    4   -9   13 o  100.813   4.9722  8259.00  812.316  8603.22  1348.66  8063.03  1017.61  102.316   8.2029   99.318   6.3559 2.997574 10.37720 
1 1 1    4   -9   15 o   60.858   4.3307  3025.11  424.312  2887.82  509.601  3335.43  766.155   59.324   5.3587   63.423   7.6061 -4.099621 9.304219 
1 1 1    4   -9   16 o  116.978   6.5929 11204.82  1244.69   0.0000   0.0000 11204.82  1244.69  ?   ?   116.978   6.5929 0.000000 6.592884 
1 1 1    4   -9   17 o   91.390   8.0317  6899.70  1177.42   0.0000   0.0000  6899.70  1177.42  ?   ?    91.390   8.0317 0.000000 8.031710 
1 1 1    4   -9   18 o  202.851   13.237 34726.98  4327.51 34726.98  4327.51   0.0000   0.0000  202.851   13.237  ?   ?  0.000000 13.23706 
1 1 1    4   -9   19 o  100.053   6.3315  8209.21  1021.29  8209.21  1021.29   0.0000   0.0000  100.053   6.3315  ?   ?  0.000000 6.331518 
1 1 1    4   -9   20 o  174.526   8.3207 24973.26  2353.29 27614.50  3298.23 22234.29  3358.70  182.330   11.217  162.908   12.826 19.42242 17.03923 
1 1 1    4   -9   21 o  140.613   5.9628 16143.39  1358.72 16870.57  1664.02 14688.65  2353.57  143.505   7.1554  132.479   11.064 11.02589 13.17628 
1 1 1    4   -9   22 o   67.474   5.5200  3741.70  598.298  3917.40  1354.76  3699.12  666.851   67.111   12.926   66.961   6.2164 0.1507568 14.34295 
1 1 1    4   -9   23 o  133.924   7.3264 14809.66  1583.99 15368.52  2440.82 14403.06  2081.95  134.742   11.282  131.073   9.8742 3.668396 14.99291 
1 1 1    4   -9   24 o   49.841   7.5127  2093.60  587.950  3130.42  1391.21  1868.15  648.731   58.987   14.626   46.680   8.9008 12.30745 17.12151 
1 1 1    4   -9   25 o   76.718   6.1642  4852.61  759.878  6274.29  1910.97  4585.60  828.167   84.429   14.489   74.387   6.9507 10.04173 16.06986 
1 1 1    4   -8    0 o  357.578   14.188 104749.00  8221.36 111442.70 11630.66 98064.23 11622.86  366.495   19.655  343.155   21.002 23.33987 28.76447 
1 1 1    4   -8    1 o  425.756   13.736 148396.80  9477.13 154212.91 16417.45 145490.09 11606.16  429.098   23.702  420.407   17.036 8.691071 29.18886 
1 1 1    4   -8    2 o  150.702   4.9827 18426.74  1216.87 19331.39  1722.58 17525.58  1719.25  154.263   6.8907  146.863   7.2239 7.400330 9.983271 
1 1 1    4   -8    3 o  275.230   11.316 61792.63  5047.08 61947.87  7135.69 61637.22  7139.62  274.175   16.131  273.470   16.183 0.7048035 22.84934 
1 1 1    4   -8    4 o   46.580   4.4863  1776.09  334.450  955.671  461.490  2683.65  485.381   33.631   8.4719   57.266   5.2901 -23.63541 9.987953 
1 1 1    4   -8    5 o  283.254   11.705 65462.38  5373.07 62541.95  7603.37 68375.59  7593.97  275.273   17.129  288.104   16.333 -12.83115 23.66793 
1 1 1    4   -8    7 o  127.892   9.2142 13379.63  1896.87   0.0000   0.0000 13379.63  1896.87  ?   ?   127.892   9.2142 0.000000 9.214236 
1 1 1    4   -8    8 o  402.050   16.101 132805.59 10490.03 132805.59 10490.03   0.0000   0.0000  402.050   16.101  ?   ?  0.000000 16.10056 
1 1 1    4   -8    9 o   56.562   3.6462  2604.94  332.431  2172.84  439.699  3181.47  507.898   51.466   5.3502   62.411   5.0655 -10.94490 7.367742 
1 1 1    4   -8   10 o  178.136   8.4621 25824.86  2442.79 28396.90  3427.85 23170.85  3482.04  186.120   11.420  167.768   12.907 18.35254 17.23382 
1 1 1    4   -8   11 o  273.890   11.111 61301.57  4931.54 57823.00  6950.54 64828.02  6998.21  264.242   16.311  280.140   15.475 -15.89792 22.48440 
1 1 1    4   -8   12 o  268.704   9.0613 58903.37  3945.67 58886.97  6821.91 58911.61  4836.77  266.353   15.877  268.259   11.126 -1.905975 19.38740 
1 1 1    4   -8   13 o  135.200   6.2262 14869.09  1364.12 12188.70  1907.64 17673.93  1951.43  121.683   9.7561  146.961   8.2270 -25.27803 12.76190 
1 1 1    4   -8   14 o  270.227   11.079 60056.30  4851.57 57237.80  6847.89 62896.74  6874.50  261.134   16.263  274.191   15.535 -13.05698 22.49061 
1 1 1    4   -8   15 o  168.828   5.3507 23191.91  1463.91 23087.00  2073.30 23296.21  2067.27  168.085   7.6116  168.856   7.5548 -0.7704620 10.72436 
1 1 1    4   -8   16 o   53.927   4.1156  2376.69  356.951  2210.70  585.487  2474.88  450.320   51.524   7.2096   54.911   5.1196 -3.387447 8.842480 
1 1 1    4   -8   17 o  164.216   7.6149 22073.48  2026.45 22923.36  2900.04 21262.54  2832.82  166.161   10.829  159.943   10.996 6.217453 15.43339 
1 1 1    4   -8   18 o  142.302   10.051 16818.87  2302.84   0.0000   0.0000 16818.87  2302.84  ?   ?   142.302   10.051 0.000000 10.05078 
1 1 1    4   -8   19 o   50.244   4.8080  2074.38  386.694  2026.55  456.477  2195.92  727.706   49.497   5.8009   50.853   9.1678 -1.355106 10.84891 
1 1 1    4   -8   20 o  168.807   11.228 23709.09  3053.99 23709.09  3053.99   0.0000   0.0000  168.807   11.228  ?   ?  0.000000 11.22807 
1 1 1    4   -8   21 o   62.916   4.4127  3234.85  447.063  3242.50  644.408  3227.74  620.742   62.693   6.4341   62.588   6.2018 0.1051750 8.936468 
1 1 1    4   -8   22 o   60.124   5.5682  2977.20  536.368  2238.53  1104.95  3204.91  613.497   50.500   13.313   62.291   6.1582 -11.79114 14.66824 
1 1 1    4   -8   23 o   46.929   6.7591  1842.38  499.206  2035.39  1080.59  1790.01  562.870   48.192   13.368   46.009   7.8299 2.183315 15.49229 
1 1 1    4   -8   24 o   43.278   6.9299  1580.31  469.620  2162.47  1102.98  1451.41  519.015   49.243   13.444   41.172   8.0674 8.070736 15.67907 
1 1 1    4   -8   25 o  127.667   9.9273 13666.78  2037.69 13666.78  2037.69   0.0000   0.0000  127.667   9.9273  ?   ?  0.000000 9.927340 
1 1 1    4   -7    0 o  159.001   5.9499 20535.00  1533.07 21349.65  1878.81 18911.88  2652.01  162.035   7.1552  151.775   10.854 10.25999 13.00032 
1 1 1    4   -7    1 o  182.625   8.1184 27149.36  2402.62 27755.31  3397.80 26543.40  3397.83  183.885   11.459  179.754   11.729 4.131210 16.39762 
1 1 1    4   -7    2 o  126.200   9.1047 13044.09  1849.49   0.0000   0.0000 13044.09  1849.49  ?   ?   126.200   9.1047 0.000000 9.104666 
1 1 1    4   -7    3 o   98.547   4.5134  7879.17  720.770  8357.84  884.347  6932.06  1243.96  101.324   5.4054   91.900   8.4474 9.422989 10.02878 
1 1 1    4   -7    4 o  229.951   13.920 43492.24  5162.69   0.0000   0.0000 43492.24  5162.69  ?   ?   229.951   13.920 0.000000 13.91991 
1 1 1    4   -7    5 o  228.071   9.7371 42364.31  3598.78 38495.34  5091.40 46227.37  5087.51  216.237   14.615  237.359   13.280 -21.12219 19.74734 
1 1 1    4   -7    7 o  102.024   8.1827  8515.86  1341.48   0.0000   0.0000  8515.86  1341.48  ?   ?   102.024   8.1827 0.000000 8.182672 
1 1 1    4   -7    8 o  504.745   13.739 208394.80 11238.23 202416.70 15890.25 214377.50 15896.27  494.939   19.812  509.630   19.248 -14.69095 27.62225 
1 1 1    4   -7    9 o  158.351   10.517 20524.04  2683.48 20524.04  2683.48   0.0000   0.0000  158.351   10.517  ?   ?  0.000000 10.51713 
1 1 1    4   -7   10 o  354.888   14.280 103209.40  8212.77 103079.40 11602.73 103339.90 11626.53  352.052   20.425  352.491   20.442 -0.4388733 28.89723 
1 1 1    4   -7   11 o  243.837   14.645 48977.97  5759.90   0.0000   0.0000 48977.97  5759.90  ?   ?   243.837   14.645 0.000000 14.64459 
1 1 1    4   -7   12 o  358.152   9.9065 104659.00  5749.69 104705.00  8132.77 104613.00  8129.82  356.982   14.058  356.824   14.060 0.1571655 19.88239 
1 1 1    4   -7   13 o  119.291   5.9076 11565.74  1142.02  9822.04  1594.86 13400.63  1636.04  109.334   9.0837  128.007   7.9259 -18.67267 12.05539 
1 1 1    4   -7   14 o  191.460   8.2502 29921.58  2559.77 27501.51  3605.25 32381.84  3635.06  182.354   12.272  198.213   11.364 -15.85948 16.72530 
1 1 1    4   -7   15 o  110.924   4.1673  9992.62  749.089 10004.24  1062.20  9981.11  1056.56  110.699   5.9429  110.574   5.9178 0.1245956 8.386831 
1 1 1    4   -7   16 o  280.610   11.673 65182.34  5308.14 67461.66  7521.16 62920.29  7492.61  282.073   16.526  271.969   17.087 10.10391 23.77142 
1 1 1    4   -7   18 o  124.333   6.5146 12660.44  1308.03 12462.85  1817.10 12872.95  1884.41  122.708   9.2051  124.667   9.3967 -1.959007 13.15409 
1 1 1    4   -7   19 o  139.664   10.200 16249.11  2292.69   0.0000   0.0000 16249.11  2292.69  ?   ?   139.664   10.200 0.000000 10.20042 
1 1 1    4   -7   21 o  122.904   10.966 12592.74  2161.22 12592.74  2161.22   0.0000   0.0000  122.904   10.966  ?   ?  0.000000 10.96640 
1 1 1    4   -7   23 o   91.335   8.4237  6939.57  1232.75   0.0000   0.0000  6939.57  1232.75  ?   ?    91.335   8.4237 0.000000 8.423728 
1 1 1    4   -7   24 f   55.900   4.7762  2570.81  428.510  2736.52  659.818  2449.95  563.521   57.136   7.2925   54.197   6.5491 2.939590 9.801576 
1 1 1    4   -7   25 o  164.690   8.0862 22416.77  2158.07 23532.94  3005.60 21228.96  3100.57  166.927   11.175  157.890   12.213 9.037338 16.55437 
1 1 1    4   -6    0 o  104.618   4.0437  8882.89  685.548  9134.48  969.419  8631.21  969.604  105.854   5.6719  102.868   5.8405 2.985497 8.141382 
1 1 1    4   -6    1 o  166.132   7.5709 22492.92  2038.24 22179.22  2880.39 22807.55  2884.62  164.117   10.892  166.469   10.750 -2.352249 15.30403 
1 1 1    4   -6    2 o  150.829   4.9213 18476.76  1202.87 17853.33  1700.73 19100.75  1701.50  148.075   7.0876  153.185   6.8543 -5.109985 9.859753 
1 1 1    4   -6    3 o  213.708   13.152 37717.76  4532.51 37717.76  4532.51   0.0000   0.0000  213.708   13.152  ?   ?  0.000000 13.15152 
1 1 1    4   -6    8 o  119.313   6.4501 11591.76  1242.50 13893.54  1751.85  9261.83  1762.52  130.462   8.3297  106.135   10.380 24.32672 13.30933 
1 1 1    4   -6    9 o  320.000   12.232 83592.14  6343.37 83592.14  6343.37   0.0000   0.0000  320.000   12.232  ?   ?  0.000000 12.23245 
1 1 1    4   -6   10 o  116.074   5.0147 10931.34  943.270 10490.65  1157.01 11804.82  1628.90  113.491   6.3160  120.187   8.4165 -6.695580 10.52276 
1 1 1    4   -6   11 o  424.264   24.512 151277.70 16780.69 151277.70 16780.69   0.0000   0.0000  424.264   24.512  ?   ?  0.000000 24.51162 
1 1 1    4   -6   12 f   10.189   4.1949   24.158  111.669   39.489  147.714   3.7107  170.591   11.872   4.8489   11.985   5.0766 -0.1133118 7.020220 
1 1 1    4   -6   13 o  175.305   7.7300 25016.65  2196.00 23225.47  3091.96 26839.80  3119.44  168.078   11.420  180.893   10.689 -12.81424 15.64158 
1 1 1    4   -6   14 o  277.112   9.2663 62746.50  4161.22 65461.32  7223.75 61398.26  5090.69  280.322   15.968  273.506   11.486 6.816711 19.66967 
1 1 1    4   -6   15 o  163.537   6.3483 21776.20  1682.41 19927.04  2930.08 22685.70  2054.91  155.104   11.745  166.740   7.6050 -11.63602 13.99174 
1 1 1    4   -6   16 o  180.882   8.4527 26794.32  2477.70 22823.60  3518.53 30700.14  3489.65  165.183   13.256  192.529   11.234 -27.34618 17.37574 
1 1 1    4   -6   17 o  156.321   7.7269 20002.73  1957.39 15798.24  2783.31 24116.96  2753.26  137.224   12.659  170.788   9.9915 -33.56384 16.12699 
1 1 1    4   -6   18 o   41.897   4.0649  1439.89  272.516  1284.03  387.796  1591.96  383.038   39.180   6.3231   43.865   5.5101 -4.684959 8.387071 
1 1 1    4   -6   19 o  141.354   6.9767 16359.49  1598.13 16165.61  2236.47 16561.78  2284.49  139.433   9.9635  141.106   10.056 -1.673248 14.15632 
1 1 1    4   -6   20 o  111.346   6.2495 10161.76  1123.10   0.0000   0.0000 10161.76  1123.10  ?   ?   111.346   6.2495 0.000000 6.249492 
1 1 1    4   -6   21 o   65.565   5.7270  3529.75  602.377  3010.23  778.935  4302.71  950.123   60.053   8.2198   71.971   8.2985 -11.91778 11.68033 
1 1 1    4   -6   22 o   99.442   10.517  8300.48  1669.17  8300.48  1669.17   0.0000   0.0000   99.442   10.517  ?   ?  0.000000 10.51750 
1 1 1    4   -6   23 o   34.511   6.9313  1011.18  374.174  1005.77  1024.54  1012.02  401.939   37.024   13.349   34.449   7.4191 2.574558 15.27243 
1 1 1    4   -6   24 o   68.830   5.9299  3913.10  654.971  3363.18  834.424  4795.74  1057.13   63.157   8.3582   75.454   8.8115 -12.29679 12.14498 
1 1 1    4   -6   25 o  179.442   6.8468 26484.76  1990.99 28160.64  2457.80 23285.89  3395.66  184.425   8.2238  164.795   12.816 19.63007 15.22762 
1 1 1    4   -5    1 o  326.200   13.353 88080.59  7058.83 90848.66  9981.88 85311.62  9983.52  327.362   18.896  316.711   19.548 10.65131 27.18788 
1 1 1    4   -5    2 o  215.406   13.306 38523.74  4621.85   0.0000   0.0000 38523.74  4621.85  ?   ?   215.406   13.306 0.000000 13.30553 
1 1 1    4   -5    9 o  265.526   8.4631 57326.56  3641.61 56806.86  4460.43 58365.44  6306.37  264.081   10.423  266.604   14.653 -2.522186 17.98180 
1 1 1    4   -5   10 o  140.044   6.3881 15923.98  1449.73 18944.16  2060.21 12961.61  2040.40  152.407   8.3737  125.754   10.098 26.65278 13.11789 
1 1 1    4   -5   11 o  202.062   6.0666 33148.41  1986.48 33382.66  2810.80 32914.65  2807.81  202.575   8.5623  201.145   8.6139 1.429825 12.14546 
1 1 1    4   -5   12 o  101.839   6.0470  8451.48  993.471 10287.04  1395.96  6567.68  1414.18  112.211   7.7239   89.221   9.9504 22.98956 12.59638 
1 1 1    4   -5   13 o   78.052   5.2842  4968.55  664.439  4825.06  925.352  5121.27  954.650   76.647   7.5479   78.986   7.5503 -2.338425 10.67601 
1 1 1    4   -5   14 o   47.259   3.5814  1822.16  272.246  1711.54  388.335  1929.08  381.779   45.590   5.3586   48.492   4.9268 -2.902134 7.279254 
1 1 1    4   -5   15 o  183.373   5.5230 27340.72  1641.21 26882.84  2323.72 27796.48  2318.34  181.501   7.9004  184.584   7.7504 -3.083084 11.06731 
1 1 1    4   -5   16 o  194.568   8.6821 31005.16  2737.48 30711.98  3892.11 31292.18  3850.98  192.143   12.569  194.058   12.309 -1.915634 17.59272 
1 1 1    4   -5   17 o  145.145   4.9050 17139.49  1153.70 16810.69  1635.83 17464.89  1627.36  143.438   7.0375  146.231   6.8673 -2.793457 9.832921 
1 1 1    4   -5   18 o   86.567   5.7054  6133.87  795.888  6267.70  1097.18  5985.23  1156.26   87.122   7.8558   84.981   8.5104 2.140724 11.58192 
1 1 1    4   -5   19 o   58.223   6.3302  2801.75  587.641  3391.95  918.418  2392.63  764.653   63.518   9.1897   53.144   9.2127 10.37371 13.01244 
1 1 1    4   -5   20 o   68.655   3.9952  3845.89  442.576  3921.72  639.382  3776.14  613.231   69.076   5.7646   67.795   5.6328 1.281059 8.059676 
1 1 1    4   -5   21 f   45.302   8.4879  1737.73  600.220   0.0000   0.0000  1737.73  600.220  ?   ?    45.302   8.4879 0.000000 8.487899 
1 1 1    4   -5   22 o  170.396   11.510 24314.17  3159.52   0.0000   0.0000 24314.17  3159.52  ?   ?   170.396   11.510 0.000000 11.50959 
1 1 1    4   -5   23 o  140.083   6.9832 16112.05  1585.24 16112.05  1585.24   0.0000   0.0000  140.083   6.9832  ?   ?  0.000000 6.983152 
1 1 1    4   -5   24 o   52.100   6.5702  2264.83  542.382  2284.34  674.288  2229.06  912.918   51.900   8.2967   50.423   11.436 1.476604 14.12820 
1 1 1    4   -5   25 o  165.893   5.6819 22546.46  1527.47 22527.32  2192.60 22564.51  2129.14  164.841   8.2080  165.089   7.9585 -0.2480621 11.43281 
1 1 1    4   -4    1 o  107.395   5.6759  9406.13  984.308  9406.13  984.308   0.0000   0.0000  107.395   5.6759  ?   ?  0.000000 5.675903 
1 1 1    4   -4    2 o   51.718   6.7141  2214.64  549.432  2214.64  549.432   0.0000   0.0000   51.718   6.7141  ?   ?  0.000000 6.714053 
1 1 1    4   -4    8 o  252.151   10.538 51837.57  4306.10 56027.38  6089.10 47645.98  6090.40  261.048   14.450  240.340   15.724 20.70833 21.35538 
1 1 1    4   -4   10 o  533.298   30.807 241987.00 26510.51   0.0000   0.0000 241987.00 26510.51  ?   ?   533.298   30.807 0.000000 30.80671 
1 1 1    4   -4   11 o  181.031   6.6080 26615.52  1938.57 26454.80  2373.69 26937.42  3359.27  180.377   8.1206  181.343   11.491 -0.9656525 14.07038 
1 1 1    4   -4   12 o  324.448   13.187 86158.25  6933.39 87794.11  9800.07 84518.89  9810.53  325.379   18.664  319.077   19.060 6.302917 26.67655 
1 1 1    4   -4   13 o  252.266   10.498 51947.14  4291.70 51176.90  6061.81 52721.23  6076.98  248.975   15.095  252.775   14.901 -3.799957 21.21132 
1 1 1    4   -4   14 o   85.534   4.6780  5956.73  645.963  6171.24  787.496  5515.54  1129.37   86.974   5.6173   81.795   8.6516 5.179420 10.31527 
1 1 1    4   -4   15 o   73.946   5.6928  4472.44  676.934  2244.72  970.747  6581.11  944.454   51.232   11.917   89.677   6.5442 -38.44415 13.59579 
1 1 1    4   -4   16 o  159.811   6.0184 20797.91  1558.64 22853.13  2726.91 19800.67  1899.51  166.455   10.158  155.712   7.5277 10.74316 12.64309 
1 1 1    4   -4   17 o  236.439   8.1191 45798.89  3110.88 44254.77  5372.51 46577.75  3815.61  229.253   14.536  237.807   9.9011 -8.553574 17.58807 
1 1 1    4   -4   18 o   77.822   5.4726  4957.99  685.778  4542.05  931.758  5449.62  1013.00   74.047   7.8863   81.200   7.7941 -7.153442 11.08793 
1 1 1    4   -4   19 o   88.361   4.1029  6348.69  587.506  6447.62  843.429  6255.45  818.835   88.688   5.9022   87.365   5.8169 1.322929 8.286896 
1 1 1    4   -4   20 o  110.218   4.4361  9888.33  792.345  9395.42  1127.95 10368.49  1113.28  106.955   6.5392  112.466   6.1316 -5.510223 8.964210 
1 1 1    4   -4   21 o  235.217   15.063 46919.79  5711.50 46919.79  5711.50   0.0000   0.0000  235.217   15.063  ?   ?  0.000000 15.06306 
1 1 1    4   -4   22 o  192.645   8.9099 30591.32  2781.54   0.0000   0.0000 30591.32  2781.54  ?   ?   192.645   8.9099 0.000000 8.909869 
1 1 1    4   -4   23 o  118.599   6.7647 11579.92  1294.73 12023.96  1775.05 11075.07  1892.67  120.070   9.1925  114.796   10.283 5.273628 13.79280 
1 1 1    4   -4   24 o  114.373   7.0469 10814.56  1299.76 10814.56  1299.76   0.0000   0.0000  114.373   7.0469  ?   ?  0.000000 7.046941 
1 1 1    4   -4   25 o   82.683   5.1832  5614.08  690.986  5449.22  887.951  5867.18  1100.22   81.059   6.8232   83.713   8.2161 -2.653252 10.67992 
1 1 1    4   -3    0 o  128.991   6.1728 13530.23  1290.33   0.0000   0.0000 13530.23  1290.33  ?   ?   128.991   6.1728 0.000000 6.172830 
1 1 1    4   -3    1 o  274.614   11.342 61849.88  5047.62   0.0000   0.0000 61849.88  5047.62  ?   ?   274.614   11.342 0.000000 11.34247 
1 1 1    4   -3    2 o  149.393   7.0533 18173.79  1707.57 18173.79  1707.57   0.0000   0.0000  149.393   7.0533  ?   ?  0.000000 7.053284 
1 1 1    4   -3    3 o  183.215   11.680 27719.20  3449.90 27719.20  3449.90   0.0000   0.0000  183.215   11.680  ?   ?  0.000000 11.68043 
1 1 1    4   -3    4 o  144.879   9.9161 17281.07  2314.10   0.0000   0.0000 17281.07  2314.10  ?   ?   144.879   9.9161 0.000000 9.916077 
1 1 1    4   -3    5 o   42.505   6.6393  1506.09  442.356  1506.09  442.356   0.0000   0.0000   42.505   6.6393  ?   ?  0.000000 6.639270 
1 1 1    4   -3    7 o   96.097   5.4922  7525.24  851.744   0.0000   0.0000  7525.24  851.744  ?   ?    96.097   5.4922 0.000000 5.492217 
1 1 1    4   -3    8 o  203.175   8.7464 33605.79  2879.76 34664.95  4075.40 32549.53  4069.81  205.525   12.293  199.051   12.683 6.474167 17.66260 
1 1 1    4   -3    9 o   99.944   5.6484  8132.46  911.082  8441.86  1293.45  7827.79  1283.54  101.604   7.9182   97.784   8.1749 3.819832 11.38102 
1 1 1    4   -3   10 o  201.383   6.1982 32922.64  2022.76 32395.21  2860.49 33450.17  2860.75  199.567   8.8450  202.802   8.7046 -3.235718 12.40984 
1 1 1    4   -3   11 o  264.935   10.964 57231.46  4707.21 57459.45  6653.51 57002.98  6660.49  264.171   15.611  263.094   15.694 1.076904 22.13605 
1 1 1    4   -3   12 o  289.281   8.4387 68082.61  3955.94 68990.96  5595.52 67174.89  5593.56  290.624   11.881  286.743   12.038 3.881195 16.91337 
1 1 1    4   -3   13 o  370.828   14.954 113069.50  8986.42   0.0000   0.0000 113069.50  8986.42  ?   ?   370.828   14.954 0.000000 14.95402 
1 1 1    4   -3   14 o  189.419   8.5326 29249.04  2619.15 26959.15  3713.39 31516.01  3694.75  180.747   12.760  195.764   11.700 -15.01741 17.31191 
1 1 1    4   -3   15 o  121.023   6.4050 11953.19  1251.69 11887.39  1789.38 12016.22  1751.53  120.221   9.2559  120.923   9.0027 -0.7021332 12.91208 
1 1 1    4   -3   16 o  133.833   4.7992 14559.11  1040.86 14546.42  1475.43 14571.68  1468.60  133.384   6.8490  133.506   6.8107 -0.1222534 9.658896 
1 1 1    4   -3   17 o  167.463   7.7755 22955.09  2110.09 23058.54  2967.01 22849.21  3001.53  166.640   11.050  165.810   11.237 0.8299713 15.75961 
1 1 1    4   -3   18 o  212.521   7.4825 36974.85  2576.95 37681.12  3157.90 35567.09  4458.36  214.014   9.1054  205.702   13.449 8.311310 16.24112 
1 1 1    4   -3   19 o  125.556   6.5961 12926.00  1337.39 12633.33  1862.13 13237.79  1922.00  123.379   9.3838  126.288   9.4602 -2.908730 13.32489 
1 1 1    4   -3   21 o   39.504   6.3905  1306.23  395.133  2011.93  882.878  1129.47  441.855   48.281   11.456   36.452   7.7202 11.82896 13.81493 
1 1 1    4   -3   22 f   20.848   9.6189 -577.6358  757.158   0.0000   0.0000 -577.6358  757.158  ?   ?    20.848   9.6189 0.000000 9.618901 
1 1 1    4   -3   24 o  170.580   6.5800 23929.69  1818.92 22293.85  3094.77 24792.98  2248.21  161.590   11.902  173.012   8.0187 -11.42209 14.35134 
1 1 1    4   -3   25 o   79.856   6.7373  5288.37  863.730  5288.37  863.730   0.0000   0.0000   79.856   6.7373  ?   ?  0.000000 6.737338 
1 1 1    4   -2    0 o  299.439   8.6106 73086.03  4178.27 73739.36  5908.87 72432.67  5909.06  299.890   12.159  297.189   12.270 2.701050 17.27357 
1 1 1    4   -2    1 o  225.722   9.4980 41588.56  3474.26   0.0000   0.0000 41588.56  3474.26  ?   ?   225.722   9.4980 0.000000 9.497992 
1 1 1    4   -2    2 o  187.813   11.905 29045.73  3604.50   0.0000   0.0000 29045.73  3604.50  ?   ?   187.813   11.905 0.000000 11.90458 
1 1 1    4   -2    4 o  344.793   14.033 98458.61  7840.69 98458.61  7840.69   0.0000   0.0000  344.793   14.033  ?   ?  0.000000 14.03264 
1 1 1    4   -2    5 o  142.935   5.6998 16618.81  1320.25 17753.35  2288.19 16052.61  1616.47  146.890   9.6667  140.145   7.1413 6.745316 12.01841 
1 1 1    4   -2    6 o   92.611   5.4305  6995.95  811.442  7349.80  1150.13  6645.26  1144.99   94.644   7.5621   89.903   7.9407 4.740593 10.96535 
1 1 1    4   -2    7 o  168.869   7.6226 23225.00  2085.97 23991.38  2952.09 22460.78  2947.92  170.882   10.715  165.241   11.073 5.641037 15.40825 
1 1 1    4   -2    8 o  127.729   6.2168 13252.81  1286.81 14910.02  1824.15 11611.18  1815.55  135.085   8.3742  118.984   9.4950 16.10057 12.66022 
1 1 1    4   -2    9 o  302.399   8.5994 74382.73  4214.09 74094.34  5959.90 74671.08  5959.35  301.220   12.210  302.399   12.161 -1.179443 17.23246 
1 1 1    4   -2   10 o  113.706   6.0417 10524.53  1109.27 12007.30  1570.06  9046.72  1567.43  121.275   8.0344  105.033   9.3052 16.24256 12.29389 
1 1 1    4   -2   11 o  355.805   10.111 103128.50  5829.85 100261.10  8243.95 105996.90  8245.35  349.826   14.542  359.801   14.141 -9.974945 20.28423 
1 1 1    4   -2   12 o  432.645   12.156 152955.00  8522.75 150519.50 12052.68 155390.70 12053.29  427.299   17.406  434.277   17.127 -6.977448 24.41924 
1 1 1    4   -2   13 o  272.522   9.2330 60517.24  4077.57 57838.99  4994.21 65872.28  7061.92  265.994   11.586  282.484   15.486 -16.48999 19.34029 
1 1 1    4   -2   14 o  102.486   5.9077  8563.72  977.009  8637.91  1396.40  8492.59  1367.45  102.597   8.4748  101.741   8.3681 0.8560638 11.90996 
1 1 1    4   -2   15 f  183.708   5.8411 27447.47  1738.90 26400.47  2458.17 28496.18  2460.19  179.806   8.4363  186.859   8.1245 -7.052856 11.71237 
1 1 1    4   -2   16 o   30.727   6.3389  797.425  305.161  465.023  371.547  1486.46  534.938   24.435   8.0727   41.933   8.1658 -17.49823 11.48256 
1 1 1    4   -2   17 o   73.946   3.8181  4453.48  455.965  4426.03  646.103  4480.71  643.568   73.520   5.4620   73.983   5.4054 -0.4630127 7.684520 
1 1 1    4   -2   18 o  230.444   6.8325 43408.66  2551.55 42818.16  3611.56 43997.13  3605.33  227.827   9.7821  231.006   9.6309 -3.178238 13.72748 
1 1 1    4   -2   19 f   77.189   6.1430  4897.54  762.056  4057.22  1159.23  5537.02  1011.27   69.156   10.689   81.785   7.7216 -12.62850 13.18593 
1 1 1    4   -2   20 o   36.055   6.2972  1093.62  354.543  1573.00  815.039  981.734  393.749   42.652   11.520   33.945   7.3693 8.707573 13.67581 
1 1 1    4   -2   21 o   73.982   4.3760  4466.98  522.308  4478.94  754.119  4455.96  724.104   73.786   6.3692   73.637   6.1236 0.1490555 8.835441 
1 1 1    4   -2   22 o  196.404   8.9988 31847.70  2864.12 32910.50  4007.00 30737.50  4095.39  197.556   12.582  190.428   13.356 7.128204 18.34864 
1 1 1    4   -2   23 o   27.995   7.0436  669.173  319.277  596.869  479.940  726.575  427.628   27.505   9.1792   29.320   8.5034 -1.815430 12.51263 
1 1 1    4   -2   24 o   26.076   11.114   53.883  826.540   0.0000   0.0000   53.883  826.540  ?   ?    26.076   11.114 0.000000 11.11419 
1 1 1    4   -1    0 o  297.824   11.706 72602.70  5649.85 83757.01  7997.19 61487.88  7983.02  318.680   15.486  271.563   18.246 47.11765 23.93161 
1 1 1    4   -1    1 o  102.584   4.6029  8540.58  765.183  7827.22  1321.83  8900.10  938.398   97.663   8.4348  104.535   5.5595 -6.872047 10.10211 
1 1 1    4   -1    2 o  274.507   16.314 62587.85  7224.77   0.0000   0.0000 62587.85  7224.77  ?   ?   274.507   16.314 0.000000 16.31446 
1 1 1    4   -1    3 o  168.116   7.5715 23020.96  2062.75   0.0000   0.0000 23020.96  2062.75  ?   ?   168.116   7.5715 0.000000 7.571512 
1 1 1    4   -1    4 o  213.640   7.4632 37208.89  2583.82 36417.39  3163.19 38795.90  4479.09  211.011   9.2505  216.505   12.823 -5.494537 15.81177 
1 1 1    4   -1    6 o  126.510   6.0650 13022.28  1243.41 15712.64  1762.38 10355.80  1754.53  138.547   7.8821  112.036   9.7613 26.51122 12.54637 
1 1 1    4   -1    7 o  124.474   4.1068 12573.18  828.393 12431.82  1171.30 12714.65  1171.75  123.676   5.8442  125.079   5.7809 -1.403091 8.220325 
1 1 1    4   -1    8 o  417.563   13.460 142979.41  9108.31 138573.70 11154.49 151794.91 15778.53  409.721   16.800  424.858   23.003 -15.13654 28.48476 
1 1 1    4   -1    9 o  221.160   9.3779 39815.93  3360.98 38649.14  4749.83 40985.98  4756.45  216.932   13.580  223.500   13.191 -6.568481 18.93179 
1 1 1    4   -1   10 o  259.608   7.3907 54758.39  3109.28 55715.48  4398.24 53802.21  4396.14  261.519   10.378  256.965   10.557 4.553528 14.80393 
1 1 1    4   -1   11 o  271.051   11.212 59928.20  4924.68 66149.20  6963.88 53704.82  6965.21  283.589   15.209  254.966   16.954 28.62280 22.77615 
1 1 1    4   -1   12 o  109.564   6.0632  9777.26  1072.34 10008.18  1537.77  9558.67  1496.14  110.562   8.6518  108.039   8.6171 2.522606 12.21094 
1 1 1    4   -1   13 o  174.703   7.9464 24836.52  2249.72 24561.91  3192.06 25107.56  3171.21  172.967   11.453  174.926   11.247 -1.959229 16.05170 
1 1 1    4   -1   14 o   28.492   4.6588  676.154  207.672  729.560  296.478  624.710  290.984   29.388   6.4062   27.177   6.6593 2.210865 9.240428 
1 1 1    4   -1   15 o  118.306   6.4887 11428.98  1239.25 12525.65  1735.49 10288.08  1770.16  123.497   8.7280  111.638   9.8869 11.85912 13.18823 
1 1 1    4   -1   16 o  114.876   4.1663 10719.86  775.593 10783.10  1098.21 10656.93  1095.51  114.917   5.9173  114.237   5.9381 0.6791534 8.383062 
1 1 1    4   -1   17 o   62.426   3.8451  3177.87  387.090  3138.13  548.984  3217.15  545.885   61.820   5.5386   62.615   5.4337 -0.7945786 7.758948 
1 1 1    4   -1   18 o  175.161   6.5355 25066.91  1855.13 24792.86  2278.69 25605.56  3194.66  173.820   8.0897  175.261   11.309 -1.440964 13.90420 
1 1 1    4   -1   19 o  112.406   6.4807 10368.94  1175.51 10064.12  1712.32 10640.64  1616.63  109.873   9.7172  113.256   8.8795 -3.382713 13.16320 
1 1 1    4   -1   20 o  114.559   4.6060 10689.33  855.089 10517.81  1213.24 10858.63  1205.35  113.129   6.6471  114.990   6.4950 -1.860733 9.293470 
1 1 1    4   -1   21 o  151.193   7.3577 18722.73  1802.72 17798.42  2493.70 19734.55  2609.06  146.218   10.596  154.032   10.515 -7.814667 14.92806 
1 1 1    4   -1   22 o  164.521   5.6233 22107.69  1499.23 21473.63  2131.34 22728.71  2109.30  161.231   8.1842  166.194   7.8319 -4.963348 11.32780 
1 1 1    4   -1   23 f  151.526   6.1314 18813.03  1505.57 18779.18  1838.58 18881.95  2623.08  150.968   7.5152  149.667   10.890 1.300659 13.23120 
1 1 1    4   -1   24 o  101.435   8.9905  8668.35  1462.53   0.0000   0.0000  8668.35  1462.53  ?   ?   101.435   8.9905 0.000000 8.990518 
1 1 1    4    0    0 o  202.143   8.7662 33295.18  2871.61 34092.52  4064.63 32500.61  4057.53  203.621   12.377  198.724   12.666 4.897186 17.70876 
1 1 1    4    0    1 o   31.617   4.8071  829.828  238.539  946.035  341.512  719.124  333.328   33.547   6.5169   29.158   7.1168 4.388880 9.649832 
1 1 1    4    0    2 o  104.623   8.2989  8974.28  1395.49   0.0000   0.0000  8974.28  1395.49  ?   ?   104.623   8.2989 0.000000 8.298949 
1 1 1    4    0    3 o  255.008   10.466 53228.91  4324.98 59302.11  6120.05 47170.03  6112.83  267.690   14.158  237.979   15.943 29.71106 21.32220 
1 1 1    4    0    4 o  151.808   10.250 18975.52  2506.92   0.0000   0.0000 18975.52  2506.92  ?   ?   151.808   10.250 0.000000 10.25043 
1 1 1    4    0    5 o   18.434   5.1239  284.216  158.584   0.0000   0.0000  284.216  158.584  ?   ?    18.434   5.1239 0.000000 5.123918 
1 1 1    4    0    6 f  340.740   13.900 96093.45  7675.20 96093.45  7675.20   0.0000   0.0000  340.740   13.900  ?   ?  0.000000 13.89987 
1 1 1    4    0    8 o  346.317   13.978 98393.40  7844.66 100074.10 11092.56 96711.81 11095.48  346.582   19.832  340.518   20.197 6.063171 28.30653 
1 1 1    4    0    9 f  185.622   6.7091 27983.66  2018.12 27954.63  2472.89 28041.54  3492.06  185.415   8.2301  185.007   11.708 0.4079895 14.31120 
1 1 1    4    0   10 o  370.671   10.259 111927.10  6162.32 111664.10  8714.97 112190.10  8714.71  369.233   14.565  370.111   14.530 -0.8781433 20.57324 
1 1 1    4    0   11 o  215.445   9.1151 37780.86  3182.40 40109.18  4508.41 35468.64  4492.81  221.172   12.631  207.780   13.415 13.39220 18.42557 
1 1 1    4    0   12 o  136.585   6.6316 15156.42  1467.83 16351.08  2091.23 13996.32  2060.77  141.401   9.1759  130.686   9.8021 10.71436 13.42674 
1 1 1    4    0   13 o  163.658   6.2840 21763.66  1666.61 24170.31  2883.84 20556.81  2042.16  171.739   10.411  158.923   7.9295 12.81583 13.08708 
1 1 1    4    0   14 o  262.046   11.060 56276.82  4696.50 60109.35  6634.07 52426.27  6649.66  269.037   15.279  250.708   16.459 18.32945 22.45770 
1 1 1    4    0   15 o   58.877   4.6041  2833.08  435.785  2763.94  524.263  2987.68  783.896   58.021   5.6474   59.918   8.2957 -1.897106 10.03554 
1 1 1    4    0   16 o  138.083   4.8379 15505.59  1082.57 15411.58  1530.07 15599.82  1531.90  137.236   6.9020  138.251   6.8376 -1.014908 9.715512 
1 1 1    4    0   17 o   83.764   4.7025  5726.44  635.740  5501.24  787.534  6147.73  1077.16   81.911   5.9741   86.278   7.7881 -4.366417 9.815503 
1 1 1    4    0   18 o  130.391   9.6107 14104.83  2016.45   0.0000   0.0000 14104.83  2016.45  ?   ?   130.391   9.6107 0.000000 9.610738 
1 1 1    4    0   19 o   67.602   4.1380  3731.97  451.137  3676.45  645.292  3785.04  630.957   66.803   6.0256   67.831   5.7957 -1.028061 8.360513 
1 1 1    4    0   20 o  133.691   6.8623 14685.61  1481.71 13370.25  2051.53 16119.97  2142.33  126.521   10.090  139.199   9.5550 -12.67791 13.89619 
1 1 1    4    0   21 o   49.413   5.4532  2014.17  429.388  2060.94  627.534  1972.99  588.808   49.482   8.1067   48.465   7.7588 1.017536 11.22129 
1 1 1    4    0   22 o   58.239   5.9501  2803.69  553.671  2187.14  1094.53  3015.70  641.848   49.841   13.303   60.272   6.6840 -10.43132 14.88785 
1 1 1    4    0   23 o  105.446   6.8451  9177.33  1163.35  8904.06  1786.27  9378.61  1533.06  102.426   10.931  105.899   9.0192 -3.472412 14.17119 
1 1 1    4    0   24 o   73.861   4.8013  4483.13  571.562  4342.95  831.799  4608.52  786.705   72.060   7.2203   74.439   6.5898 -2.379036 9.775342 
1 1 1    4    0   25 o   86.731   7.2760  6254.84  1013.18  6449.23  1294.55  5947.51  1627.71   87.394   9.2829   82.534   12.567 4.859856 15.62344 
1 1 1    4    1    0 o  113.265   4.2318 10409.18  776.745 10281.47  1097.99 10537.12  1098.98  112.326   6.0544  113.725   5.9842 -1.399269 8.512718 
1 1 1    4    1    1 o  297.982   8.4720 72360.80  4091.02 73620.08  5785.46 71101.40  5785.70  299.725   11.911  294.493   12.123 5.231354 16.99576 
1 1 1    4    1    2 o  326.980   9.2907 87290.31  4922.97 85336.23  6961.08 89245.58  6963.19  322.009   13.340  329.414   13.044 -7.405060 18.65738 
1 1 1    4    1    3 o  140.730   4.8024 16085.09  1095.22 16375.37  1548.78 15794.73  1548.97  141.833   6.7384  139.284   6.8625 2.549225 9.617704 
1 1 1    4    1    4 o  107.388   4.8221  9369.48  839.166 10416.57  1454.20  8846.72  1027.51  112.684   8.0158  104.086   6.1186 8.597855 10.08413 
1 1 1    4    1    5 o  197.533   12.475 32320.96  3972.75   0.0000   0.0000 32320.96  3972.75  ?   ?   197.533   12.475 0.000000 12.47473 
1 1 1    4    1    6 o   84.183   7.7680  5826.17  1047.76   0.0000   0.0000  5826.17  1047.76  ?   ?    84.183   7.7680 0.000000 7.767953 
1 1 1    4    1    7 o  205.436   8.9047 34409.42  2964.48 34409.42  2964.48   0.0000   0.0000  205.436   8.9047  ?   ?  0.000000 8.904656 
1 1 1    4    1    8 o  713.411   28.653 432493.31 33126.30 432493.31 33126.30   0.0000   0.0000  713.411   28.653  ?   ?  0.000000 28.65348 
1 1 1    4    1    9 o  271.053   7.9001 59721.45  3470.11 60414.26  4908.08 59028.99  4906.87  272.191   11.127  269.033   11.255 3.158417 15.82673 
1 1 1    4    1   10 o  250.027   10.258 50933.23  4156.44 55050.25  5884.94 46835.32  5871.27  258.936   14.078  238.491   15.272 20.44528 20.77035 
1 1 1    4    1   11 f  143.999   6.8935 16846.89  1608.62 17499.25  2283.85 16204.62  2266.11  146.251   9.6912  140.668   10.006 5.583755 13.93004 
1 1 1    4    1   12 o   62.040   3.9291  3134.32  392.986  3213.00  557.508  3056.61  554.041   62.665   5.5473   61.097   5.6602 1.568325 7.925289 
1 1 1    4    1   13 o  155.953   7.4229 19791.49  1875.97 20508.04  2642.28 19063.16  2663.89  158.099   10.371  152.310   10.864 5.789444 15.01924 
1 1 1    4    1   14 o  167.341   5.4695 22760.14  1483.23 22684.63  2098.08 22835.59  2097.15  166.803   7.7618  167.361   7.7325 -0.5580139 10.95614 
1 1 1    4    1   15 o   51.070   5.7751  2149.42  469.549  2149.42  469.549   0.0000   0.0000   51.070   5.7751  ?   ?  0.000000 5.775062 
1 1 1    4    1   16 o  251.408   8.6799 51864.95  3536.30 51729.18  4334.11 52135.35  6116.48  250.269   10.687  248.404   15.268 1.864822 18.63676 
1 1 1    4    1   17 o   69.963   5.8752  4020.52  659.945  2818.01  964.963  5077.21  904.569   57.448   10.761   78.442   7.1962 -20.99364 12.94516 
1 1 1    4    1   18 o  156.368   5.4085 19936.88  1370.50 19024.46  1935.12 20855.10  1941.25  152.017   7.8823  159.464   7.5121 -7.446793 10.88864 
1 1 1    4    1   19 o  114.055   6.5997 10693.57  1214.61 11324.99  1678.92 10000.24  1759.32  116.699   8.9459  109.249   10.050 7.449875 13.45483 
1 1 1    4    1   20 o   95.427   4.2746  7409.77  661.025  7239.13  934.404  7580.73  935.257   93.909   6.1745   96.136   6.0339 -2.226692 8.633204 
1 1 1    4    1   21 o   90.442   5.1599  6687.67  753.122  6927.44  1407.71  6591.53  891.424   91.052   9.6893   89.614   6.1761 1.438400 11.49024 
1 1 1    4    1   22 o   77.347   6.6672  4950.01  827.519  3970.34  1316.37  5590.14  1064.06   67.420   12.509   81.835   8.1313 -14.41489 14.91953 
1 1 1    4    1   23 o  157.545   6.3575 20389.26  1623.10 22051.78  2920.79 19646.48  1952.30  161.175   11.253  153.911   7.8536 7.263580 13.72287 
1 1 1    4    1   24 o   46.066   8.4482  1825.63  607.421  2000.46  741.498  1468.97  1059.08   47.839   9.8913   41.288   13.629 6.551163 16.83995 
1 1 1    4    1   25 o   82.588   9.0082  5758.65  1186.07  4952.64  1723.59  6483.63  1634.65   74.038   14.882   86.422   11.995 -12.38423 19.11435 
1 1 1    4    2    0 o  173.439   6.3916 24459.49  1796.44 24709.89  3108.26 24333.89  2201.33  173.362   11.123  172.837   7.8595 0.5248413 13.61921 
1 1 1    4    2    1 o  229.179   9.7176 42925.91  3609.03 41595.85  5098.62 44261.53  5109.27  224.119   14.110  231.359   13.688 -7.239777 19.65903 
1 1 1    4    2    2 o  185.813   8.2836 28172.38  2494.31 31494.21  3527.23 24849.56  3527.75  195.597   11.174  173.269   12.651 22.32817 16.87956 
1 1 1    4    2    3 o  258.292   10.817 54786.75  4527.54 54837.27  6400.25 54736.14  6405.58  256.197   15.489  255.947   15.517 0.2508850 21.92432 
1 1 1    4    2    4 o   48.118   5.0930  1902.85  391.095  2192.09  543.314  1591.81  563.416   51.451   6.6735   43.431   8.3080 8.019981 10.65635 
1 1 1    4    2    5 o  236.836   9.8638 45944.95  3785.73 41008.43  5347.48 50904.98  5360.21  221.732   14.970  247.826   13.397 -26.09442 20.08889 
1 1 1    4    2    6 o   79.921   7.5477  5247.49  965.955   0.0000   0.0000  5247.49  965.955  ?   ?    79.921   7.5477 0.000000 7.547673 
1 1 1    4    2    7 o  275.514   11.500 62054.96  5134.33   0.0000   0.0000 62054.96  5134.33  ?   ?   275.514   11.500 0.000000 11.49961 
1 1 1    4    2    8 o  138.550   6.7775 15592.93  1521.70 15592.93  1521.70   0.0000   0.0000  138.550   6.7775  ?   ?  0.000000 6.777455 
1 1 1    4    2    9 o  380.090   21.935 120348.40 13453.15 120348.40 13453.15   0.0000   0.0000  380.090   21.935  ?   ?  0.000000 21.93465 
1 1 1    4    2   10 o  366.921   11.886 109936.40  7067.76 110111.80 12242.62 109848.80  8655.89  363.750   20.856  366.058   14.592 -2.308655 25.45375 
1 1 1    4    2   11 o  236.300   9.9935 45516.29  3826.81 45422.05  5422.37 45609.81  5401.54  234.896   14.313  235.405   14.226 -0.5089264 20.18051 
1 1 1    4    2   12 o  223.770   9.5895 40833.21  3477.37 40772.85  4908.71 40894.02  4926.83  222.467   13.682  222.790   13.713 -0.3231049 19.37135 
1 1 1    4    2   13 o  152.324   5.8955 18858.26  1455.27 20550.59  2531.76 18023.20  1778.43  158.265   9.9216  148.785   7.3760 9.480545 12.36301 
1 1 1    4    2   14 f  103.183   4.3107  8645.24  720.802  8635.96  1020.34  8654.48  1018.40  102.831   6.1512  102.944   6.1325 -0.1129150 8.685860 
1 1 1    4    2   15 o  168.972   6.3699 23274.35  1744.23 22881.43  2141.37 24049.04  3006.76  167.269   7.8998  170.432   10.944 -3.162384 13.49773 
1 1 1    4    2   16 o   85.365   8.5260  6040.82  1163.68  6040.82  1163.68   0.0000   0.0000   85.365   8.5260  ?   ?  0.000000 8.526044 
1 1 1    4    2   17 o  138.988   5.0288 15733.59  1132.67 15759.01  1600.68 15708.10  1602.99  138.557   7.1533  138.327   7.1756 0.2297668 10.13207 
1 1 1    4    2   18 o  208.220   9.3051 35847.82  3139.78 36788.22  4416.10 34886.50  4464.95  208.510   13.137  202.672   13.675 5.838333 18.96217 
1 1 1    4    2   19 o   24.687   6.9137  514.257  287.591  502.560  472.677  521.133  362.385   26.024   9.0976   25.270   7.9407 0.7539234 12.07568 
1 1 1    4    2   20 o  108.784   4.5810  9633.12  807.580  9647.92  1142.75  9618.35  1141.44  108.418   6.5347  108.251   6.5374 0.1674957 9.243394 
1 1 1    4    2   21 o  177.908   8.5000 26110.28  2450.60 24641.89  3518.55 27493.61  3415.11  170.486   12.830  180.779   11.721 -10.29247 17.37729 
1 1 1    4    2   22 o   40.530   7.8943  1402.69  499.855  1584.78  895.138  1320.19  602.551   42.622   12.286   39.020   9.5958 3.602024 15.58927 
1 1 1    4    2   23 o   82.717   6.8002  5681.35  903.465  5442.82  1169.97  6033.70  1421.97   80.166   9.1710   83.824   10.713 -3.658607 14.10234 
1 1 1    4    2   24 o   92.432   11.134  7376.56  1634.13   0.0000   0.0000  7376.56  1634.13  ?   ?    92.432   11.134 0.000000 11.13360 
1 1 1    4    3    0 o   67.967   5.1770  3775.28  565.919  4531.67  797.550  3008.25  803.140   74.312   6.6947   60.126   8.4781 14.18627 10.80261 
1 1 1    4    3    1 o  118.717   6.2688 11501.99  1201.74 11311.89  1692.79 11695.15  1706.34  117.288   8.9743  119.286   8.8910 -1.997948 12.63283 
1 1 1    4    3    3 o  213.396   6.5129 37087.83  2252.25 36796.11  3184.59 37379.75  3185.74  211.998   9.2697  213.689   9.1997 -1.691299 13.05991 
1 1 1    4    3    4 o  188.538   5.8610 28914.54  1790.72 30353.44  2533.05 27477.01  2531.87  192.829   8.1062  183.394   8.5192 9.435165 11.75953 
1 1 1    4    3    5 o  162.014   5.1624 21321.86  1355.38 21720.90  1916.17 20922.30  1917.42  163.324   7.2398  160.278   7.3822 3.046249 10.33983 
1 1 1    4    3    6 f  329.562   9.0994 88533.86  4859.67 87406.09  6871.29 89662.49  6873.93  326.443   12.989  330.679   12.828 -4.236298 18.25538 
1 1 1    4    3    7 o  418.684   24.184 147264.41 16338.50   0.0000   0.0000 147264.41 16338.50  ?   ?   418.684   24.184 0.000000 24.18370 
1 1 1    4    3    8 o  373.093   21.537 115890.90 12966.04   0.0000   0.0000 115890.90 12966.04  ?   ?   373.093   21.537 0.000000 21.53700 
1 1 1    4    3    9 o  152.372   7.0840 18863.22  1749.21 16784.34  2457.59 20997.71  2490.24  143.094   10.675  160.293   9.6314 -17.19881 14.37779 
1 1 1    4    3   10 o  215.245   13.300 38069.36  4616.38 38069.36  4616.38   0.0000   0.0000  215.245   13.300  ?   ?  0.000000 13.29984 
1 1 1    4    3   11 o  274.102   16.327 62156.20  7219.22 62156.20  7219.22   0.0000   0.0000  274.102   16.327  ?   ?  0.000000 16.32657 
1 1 1    4    3   12 o   48.832   4.3089  1949.95  337.479  2126.60  488.251  1788.34  466.994   50.801   6.0498   46.477   6.3678 4.324024 8.783457 
1 1 1    4    3   13 o   57.485   4.1215  2695.95  381.396  2721.25  547.043  2672.02  532.021   57.542   5.9525   57.030   5.8390 0.5124588 8.338236 
1 1 1    4    3   14 o   71.817   5.6406  4222.34  651.183  4237.56  963.844  4209.55  883.248   71.488   8.4855   71.382   7.7606 0.1066437 11.49917 
1 1 1    4    3   15 o  141.298   7.0493 16313.44  1614.13 15888.09  2306.11 16721.97  2260.03  138.411   10.356  142.163   9.8713 -3.751801 14.30731 
1 1 1    4    3   16 f  115.395   4.4997 10833.46  841.456 10948.84  1189.68 10717.95  1190.31  115.601   6.3752  114.357   6.4494 1.243820 9.068532 
1 1 1    4    3   17 o   36.465   7.7498  1131.95  443.843  1363.54  563.545  753.625  720.292   39.913   8.9355   31.897   11.226 8.015501 14.34781 
1 1 1    4    3   18 o   52.161   5.3471  2243.76  445.594  1872.44  795.903  2413.28  537.776   46.482   10.776   53.947   6.2684 -7.464294 12.46660 
1 1 1    4    3   19 f   56.679   4.5667  2633.85  415.892  2573.79  593.847  2691.66  582.632   55.643   6.7221   56.980   6.4217 -1.337841 9.296514 
1 1 1    4    3   20 o   49.432   7.4672  2047.57  579.513  1896.00  996.064  2125.13  712.519   46.764   12.780   50.011   9.1281 -3.246822 15.70487 
1 1 1    4    3   22 o  150.920   6.1856 18694.09  1512.81 18823.45  2571.21 18625.59  1870.91  149.213   10.705  149.921   7.7271 -0.7074585 13.20213 
1 1 1    4    3   23 o   90.637   7.0041  6848.76  1020.78  6168.12  1308.79  7905.81  1631.03   84.907   9.6853   95.719   10.698 -10.81202 14.43083 
1 1 1    4    3   24 o   53.873   6.7182  2429.49  573.771  2092.89  823.428  2747.17  799.950   48.831   10.701   56.672   9.0122 -7.841366 13.99062 
1 1 1    4    4    0 o  275.980   7.8072 62172.03  3491.63 59448.04  4935.21 64901.99  4940.62  268.772   11.331  281.010   10.849 -12.23868 15.68751 
1 1 1    4    4    1 o  313.158   8.9592 80237.45  4546.62 82290.52  6430.13 78184.70  6429.64  315.662   12.570  307.532   12.902 8.130615 18.01272 
1 1 1    4    4    2 o   37.197   3.7482  1134.29  222.855  1030.10  313.184  1241.15  317.185   35.145   5.6938   38.736   5.1829 -3.591099 7.699428 
1 1 1    4    4    3 o  201.606   6.2029 33069.68  2026.54 33259.22  2865.23 32879.95  2866.69  201.769   8.7629  200.605   8.8182 1.164185 12.43181 
1 1 1    4    4    4 o  115.184   4.1452 10766.82  773.732 10967.85  1091.60 10563.85  1096.87  116.168   5.7986  113.843   5.9663 2.324242 8.319855 
1 1 1    4    4    5 o  120.356   6.2545 11801.99  1215.68 12872.18  1724.23 10744.12  1714.27  125.424   8.5339  114.419   9.3265 11.00558 12.64163 
1 1 1    4    4    6 o  528.100   20.968 231831.80 17944.73 236871.41 25381.06 226794.80 25374.29  526.290   29.883  514.306   30.583 11.98438 42.75861 
1 1 1    4    4    7 o  200.456   5.7616 32616.02  1871.62 31498.78  2640.38 33744.32  2653.43  196.808   8.2788  203.724   8.0373 -6.915741 11.53846 
1 1 1    4    4    8 o  181.737   5.5517 26806.29  1635.02 27776.87  2309.97 25831.84  2314.57  184.856   7.7111  178.243   8.0131 6.612305 11.12076 
1 1 1    4    4    9 o  316.694   18.571 83157.98  9489.06   0.0000   0.0000 83157.98  9489.06  ?   ?   316.694   18.571 0.000000 18.57080 
1 1 1    4    4   10 f  168.049   11.428 23177.89  3093.60   0.0000   0.0000 23177.89  3093.60  ?   ?   168.049   11.428 0.000000 11.42769 
1 1 1    4    4   11 f  427.497   17.107 151311.30 11851.47 151311.30 11851.47   0.0000   0.0000  427.497   17.107  ?   ?  0.000000 17.10736 
1 1 1    4    4   12 o  120.936   6.5025 11931.99  1269.67 11931.99  1269.67   0.0000   0.0000  120.936   6.5025  ?   ?  0.000000 6.502471 
1 1 1    4    4   13 o  222.299   9.6124 40494.52  3462.79 40045.97  4911.94 40937.69  4882.44  219.324   13.892  221.865   13.646 -2.540863 19.47287 
1 1 1    4    4   14 o  137.775   7.0031 15537.41  1558.41 15113.39  2229.70 15942.38  2179.04  135.095   10.261  138.916   9.7412 -3.820969 14.14876 
1 1 1    4    4   15 o  159.609   5.4110 20757.89  1399.56 21387.19  1982.29 20132.39  1976.29  161.577   7.5706  156.717   7.7818 4.859985 10.85681 
1 1 1    4    4   16 o  258.776   10.951 55647.24  4592.15 53693.25  6473.09 57627.02  6515.67  250.209   16.049  259.673   15.555 -9.464294 22.35043 
1 1 1    4    4   17 f   56.368   4.3417  2601.46  393.539  2621.20  565.786  2582.96  547.748   56.261   6.3147   55.875   6.1513 0.3863907 8.815525 
1 1 1    4    4   18 o  118.395   6.8925 11548.17  1316.70   0.0000   0.0000 11548.17  1316.70  ?   ?   118.395   6.8925 0.000000 6.892533 
1 1 1    4    4   19 f  108.905   8.9899  9856.27  1572.39   0.0000   0.0000  9856.27  1572.39  ?   ?   108.905   8.9899 0.000000 8.989881 
1 1 1    4    4   20 o   55.887   7.1423  2603.29  632.051  1976.41  1030.23  2981.65  800.378   47.591   12.993   59.543   8.5392 -11.95288 15.54827 
1 1 1    4    4   21 o   49.077   6.6923  2016.96  518.369  2153.96  794.834  1915.56  683.799   49.824   10.188   47.154   9.2790 2.670071 13.78022 
1 1 1    4    4   22 o  236.710   10.446 47348.82  4007.10 45049.05  5600.47 49761.02  5735.74  225.080   15.448  237.193   14.999 -12.11328 21.53176 
1 1 1    4    4   23 o   37.371   8.0592  1209.31  473.719  1081.98  654.015  1349.84  687.088   35.297   10.590   39.089   10.586 -3.792160 14.97373 
1 1 1    4    4   24 o   45.968   8.4452  1814.86  605.919  1975.87  848.552  1647.36  865.497   47.236   11.247   43.098   11.967 4.138481 16.42258 
1 1 1    4    5    0 f  308.276   8.6719 77642.80  4332.22 76744.20  6124.75 78542.55  6128.61  305.182   12.384  308.793   12.247 -3.611664 17.41745 
1 1 1    4    5    1 o  296.912   11.815 72470.56  5684.93   0.0000   0.0000 72470.56  5684.93  ?   ?   296.912   11.815 0.000000 11.81522 
1 1 1    4    5    2 o  115.536   8.8505 10958.00  1644.47   0.0000   0.0000 10958.00  1644.47  ?   ?   115.536   8.8505 0.000000 8.850478 
1 1 1    4    5    3 o  216.294   9.3090 38170.86  3262.89 34309.00  4613.93 42034.35  4614.91  203.697   14.064  225.974   12.653 -22.27702 18.91794 
1 1 1    4    5    4 o  106.167   5.8489  9181.36  1002.40 10290.78  1433.50  8119.78  1402.24  112.183   7.9364   99.466   8.7899 12.71652 11.84269 
1 1 1    4    5    5 o  236.331   6.8175 45375.44  2610.95 43672.33  3688.30 47086.21  3696.60  231.522   9.8306  240.446   9.4870 -8.924271 13.66175 
1 1 1    4    5    6 o  590.190   18.549 287429.91 17740.98 279753.31 21722.90 302805.50 30743.23  579.352   23.138  594.499   32.029 -15.14667 39.51239 
1 1 1    4    5    7 o  211.390   8.9164 36363.86  3054.43 31985.93  4295.14 40843.04  4344.52  197.257   13.518  223.316   12.050 -26.05942 18.10896 
1 1 1    4    5    8 o  268.147   11.052 58674.95  4802.35 56005.00  6769.82 61379.46  6813.50  260.465   16.118  272.915   15.470 -12.45010 22.34045 
1 1 1    4    5    9 f   83.453   5.4696  5677.84  735.606  5869.53  868.289  5190.44  1384.57   84.765   6.3677   78.968   11.128 5.796745 12.82114 
1 1 1    4    5   10 o  167.606   7.9733 22867.28  2165.62   0.0000   0.0000 22867.28  2165.62  ?   ?   167.606   7.9733 0.000000 7.973278 
1 1 1    4    5   11 o  214.571   9.5835 37614.13  3332.36   0.0000   0.0000 37614.13  3332.36  ?   ?   214.571   9.5835 0.000000 9.583526 
1 1 1    4    5   12 o  130.508   9.7733 14029.60  2051.97 14029.60  2051.97   0.0000   0.0000  130.508   9.7733  ?   ?  0.000000 9.773295 
1 1 1    4    5   13 f  105.525   6.3148  9107.56  1074.91  9107.56  1074.91   0.0000   0.0000  105.525   6.3148  ?   ?  0.000000 6.314770 
1 1 1    4    5   14 o  146.883   5.2042 17568.21  1238.75 17367.81  1753.86 17767.70  1749.85  145.476   7.4647  147.355   7.3279 -1.879028 10.46038 
1 1 1    4    5   15 o  184.258   8.5006 27932.26  2538.24 29817.07  3575.66 26017.72  3603.74  188.747   11.748  175.772   12.738 12.97540 17.32871 
1 1 1    4    5   16 o  103.082   5.1890  8685.18  864.036  9037.89  1525.31  8518.52  1048.48  104.236   9.1217  101.859   6.3842 2.377380 11.13390 
1 1 1    4    5   17 o   41.127   4.9796  1399.69  325.120  1496.13  479.905  1317.89  442.008   42.081   7.3022   39.460   7.1766 2.620823 10.23842 
1 1 1    4    5   18 o   43.498   6.7098  1586.67  457.759  1264.36  758.514  1771.31  574.089   38.482   11.373   45.717   8.0427 -7.235065 13.92914 
1 1 1    4    5   19 o   39.729   9.6568  1357.73  615.646   0.0000   0.0000  1357.73  615.646  ?   ?    39.729   9.6568 0.000000 9.656751 
1 1 1    4    5   20 o  159.468   6.4265 20878.65  1660.76 21202.39  2843.68 20711.08  2045.92  158.281   11.158  158.064   8.0135 0.2167969 13.73741 
1 1 1    4    5   21 o   76.108   7.3910  4827.00  900.067  4808.00  1127.48  4860.38  1494.47   75.310   9.4463   74.400   12.861 0.9097748 15.95701 
1 1 1    4    5   22 o  157.385   6.5773 20502.02  1677.53 24389.69  3103.88 18897.87  1993.81  167.763   11.486  150.008   8.2333 17.75499 14.13220 
1 1 1    4    5   23 o   30.956   9.6696  806.995  538.259  221.744  761.434  1391.57  760.992   26.436   10.926   39.780   11.284 -13.34386 15.70685 
1 1 1    4    6    0 o  460.397   18.038 176229.59 13458.07 197749.00 19044.47 154763.91 19020.72  482.057   24.459  423.292   27.885 58.76541 37.09197 
1 1 1    4    6    1 o  480.796   19.157 192383.80 14925.89 200141.59 21115.61 184636.59 21101.18  483.454   27.061  463.188   28.247 20.26675 39.11757 
1 1 1    4    6    2 o  430.499   25.054 156863.91 17402.65 156863.91 17402.65   0.0000   0.0000  430.499   25.054  ?   ?  0.000000 25.05353 
1 1 1    4    6    3 f  142.096   4.7642 16382.15  1097.04 15213.40  1540.51 17584.73  1562.64  136.651   6.9798  147.131   6.5539 -10.47964 9.574529 
1 1 1    4    6    4 o  145.661   4.8734 17213.64  1150.36 18333.55  1625.22 16089.21  1628.50  150.239   6.6753  140.535   7.1746 9.704224 9.799726 
1 1 1    4    6    5 f  387.109   15.480 122976.10  9711.03 120577.10 13723.27 125382.20 13743.69  380.101   22.378  387.835   21.958 -7.733521 31.35156 
1 1 1    4    6    6 o  290.025   12.036 68704.21  5656.81 71907.02  7987.05 65480.66  8012.88  295.148   16.768  281.321   17.666 13.82684 24.35703 
1 1 1    4    6    7 o  294.426   9.7703 70637.09  4661.63 68981.14  8064.76 71467.97  5712.66  288.728   17.316  295.746   11.920 -7.018066 21.02227 
1 1 1    4    6    8 o  244.844   7.2618 48740.06  2881.31 48005.49  4063.58 49482.81  4086.11  242.568   10.338  246.289   10.238 -3.720367 14.54918 
1 1 1    4    6    9 o  266.869   7.8297 57966.38  3386.10 58003.11  4782.96 57929.46  4794.40  266.355   11.081  266.179   11.115 0.1764526 15.69489 
1 1 1    4    6   10 o  292.403   11.899 70153.37  5638.44 73940.13  7990.21 66397.24  7957.82  298.003   16.612  281.930   17.504 16.07367 24.13196 
1 1 1    4    6   12 f  187.364   8.5783 28744.10  2604.63   0.0000   0.0000 28744.10  2604.63  ?   ?   187.364   8.5783 0.000000 8.578337 
1 1 1    4    6   14 o  149.702   10.587 18674.09  2551.77 18674.09  2551.77   0.0000   0.0000  149.702   10.587  ?   ?  0.000000 10.58689 
1 1 1    4    6   15 o  175.079   6.7123 25092.27  1904.42 25915.20  3313.32 24686.27  2327.26  175.761   11.700  173.193   8.2920 2.567368 14.34013 
1 1 1    4    6   16 o  133.225   5.7855 14510.35  1249.07 14883.44  2188.63 14330.14  1521.12  133.325   10.207  131.904   7.1428 1.420944 12.45842 
1 1 1    4    6   17 o   94.702   6.1312  7376.65  935.894  7227.82  1376.64  7504.55  1276.18   92.857   9.2724   94.918   8.3828 -2.060959 12.50001 
1 1 1    4    6   18 o   48.050   5.2120  1904.70  399.332  1691.39  583.903  2092.14  547.349   44.616   8.3837   50.066   6.9323 -5.449707 10.87861 
1 1 1    4    6   19 o   89.541   9.7255  6740.52  1388.50  6740.52  1388.50   0.0000   0.0000   89.541   9.7255  ?   ?  0.000000 9.725471 
1 1 1    4    6   20 f   48.257   11.293  2049.42  867.500  2049.42  867.500   0.0000   0.0000   48.257   11.293  ?   ?  0.000000 11.29320 
1 1 1    4    6   21 o   58.647   5.8487  2854.68  548.439  2777.53  806.867  2920.93  747.725   56.925   9.0496   58.721   8.0711 -1.796131 12.12596 
1 1 1    4    6   22 o   82.957   5.9542  5703.33  795.126  5181.97  1034.55  6455.76  1242.84   78.237   8.2860   87.127   8.9286 -8.889748 12.18106 
1 1 1    4    6   23 o   96.313   8.0455  7786.98  1244.23  8716.55  2252.28  7378.68  1492.68   98.306   14.580   92.827   10.085 5.478264 17.72798 
1 1 1    4    7    0 o  479.105   13.291 187873.50 10319.54 187834.30 14591.97 187912.59 14596.08  476.622   18.892  476.720   18.894 -0.9863281E-01 26.71870 
1 1 1    4    7    1 o  294.108   9.8089 70462.20  4675.04 66938.43  8091.77 72227.76  5727.72  284.457   17.641  297.400   11.885 -12.94351 21.27070 
1 1 1    4    7    2 o  196.602   6.2389 31383.83  1987.71 30684.08  2808.06 32086.57  2814.04  194.186   8.9234  198.592   8.7441 -4.405106 12.49345 
1 1 1    4    7    3 o  317.300   12.236 82228.58  6291.82 67261.58  8869.56 97388.91  8926.66  284.672   19.341  344.347   15.997 -59.67484 25.09951 
1 1 1    4    7    4 o  477.002   18.796 187925.59 14528.97 177532.80 20532.64 198347.70 20561.53  457.759   27.811  485.068   26.255 -27.30899 38.24635 
1 1 1    4    7    5 o  201.956   7.0907 33143.37  2320.61 30769.94  4006.22 34341.87  2846.85  193.541   12.846  205.441   8.5511 -11.89966 15.43211 
1 1 1    4    7    6 o  140.106   5.1021 15930.66  1158.42 16240.56  1619.84 15606.25  1657.31  141.180   7.1028  138.353   7.4190 2.827454 10.27094 
1 1 1    4    7    7 o  193.142   5.9032 30296.74  1847.66 28661.52  2591.55 31987.21  2634.97  187.620   8.5236  198.242   8.2021 -10.62207 11.82905 
1 1 1    4    7    8 o   84.320   4.4348  5785.41  603.849  5819.58  834.050  5747.77  875.391   84.406   6.1397   83.840   6.4937 0.5657196 8.936687 
1 1 1    4    7    9 o  187.927   8.5833 28810.07  2613.97 26279.09  3714.14 31294.11  3679.53  178.271   12.945  194.961   11.700 -16.69029 17.44902 
1 1 1    4    7   10 o   41.998   6.9075  1474.33  453.772  1853.19  714.271  1217.95  587.581   46.717   9.7500   37.844   9.5739 8.872810 13.66464 
1 1 1    4    7   11 o   81.967   5.0082  5483.60  662.047  5625.78  1154.84  5414.00  808.006   82.419   8.7817   81.288   6.1801 1.130844 10.73835 
1 1 1    4    7   12 o   81.062   9.6694  5485.70  1245.14   0.0000   0.0000  5485.70  1245.14  ?   ?    81.062   9.6694 0.000000 9.669404 
1 1 1    4    7   14 o  104.932   6.6933  9048.46  1132.22  9943.83  1578.83  8100.51  1624.54  109.426   8.9827   98.283   10.356 11.14252 13.70875 
1 1 1    4    7   15 o  129.940   7.0025 13896.45  1469.09 13896.45  1469.09   0.0000   0.0000  129.940   7.0025  ?   ?  0.000000 7.002537 
1 1 1    4    7   16 o  191.904   8.6297 30513.13  2683.71 32105.50  3833.48 28982.60  3758.31  194.365   12.233  184.333   12.658 10.03212 17.60346 
1 1 1    4    7   17 o   33.735   6.4810  962.641  341.425  956.613  521.058  967.176  451.973   33.483   9.2810   33.598   8.3401 -0.1156197 12.47776 
1 1 1    4    7   18 o  254.701   10.687 54129.59  4410.88 44954.89  6132.32 63964.61  6349.17  226.857   16.800  273.372   14.383 -46.51456 22.11573 
1 1 1    4    7   19 o   27.281   10.541  431.948  661.505  428.092  749.364  445.559  1407.95   28.335   11.141   35.644   14.805 -7.309193 18.52841 
1 1 1    4    7   20 o   54.280   6.1484  2452.49  531.291  2197.61  768.492  2685.84  735.322   50.357   9.7697   56.254   8.3169 -5.897079 12.83029 
1 1 1    4    7   21 o  152.364   8.0005 19513.08  1968.49 19513.08  1968.49   0.0000   0.0000  152.364   8.0005  ?   ?  0.000000 8.000512 
1 1 1    4    7   22 o   36.212   11.522  1120.92  760.973  287.152  1808.09  1300.40  838.889   37.933   16.310   38.695   12.069 -0.7621536 20.28963 
1 1 1    4    8    0 o  161.592   11.262 21400.56  2930.81   0.0000   0.0000 21400.56  2930.81  ?   ?   161.592   11.262 0.000000 11.26250 
1 1 1    4    8    1 o  168.438   8.0749 23069.00  2204.13 26200.59  3094.25 19843.16  3140.47  178.955   10.719  155.335   12.584 23.61938 16.53047 
1 1 1    4    8    2 o  166.330   7.6671 22489.47  2066.60 20131.60  2876.01 25006.63  2971.56  156.656   11.407  174.828   10.538 -18.17276 15.52972 
1 1 1    4    8    3 o  252.244   7.6477 51728.50  3126.16 52504.57  4418.12 50950.37  4423.99  253.715   10.746  249.904   10.924 3.810989 15.32340 
1 1 1    4    8    4 o  249.102   7.0105 50428.02  2829.99 52180.86  4000.96 48672.99  4003.46  253.042   9.7570  244.337   10.111 8.705170 14.05096 
1 1 1    4    8    5 o  118.970   5.1587 11488.20  994.569 11830.45  1406.14 11145.57  1406.92  120.413   7.2397  116.836   7.4699 3.576897 10.40255 
1 1 1    4    8    6 o  336.585   9.6345 92403.68  5255.09 90122.59  7421.50 94697.51  7442.18  331.249   13.825  339.653   13.521 -8.403381 19.33809 
1 1 1    4    8    7 o   88.397   6.2775  6383.48  893.403  5449.23  1313.47  7187.85  1218.76   81.038   10.230   93.589   8.1163 -12.55123 13.05840 
1 1 1    4    8    8 o  107.028   6.3199  9350.39  1091.27  9670.76  1586.16  9062.45  1503.71  108.430   9.1114  104.973   8.9242 3.456673 12.75378 
1 1 1    4    8    9 o  189.277   6.1519 29162.71  1886.96 28376.72  2658.10 29961.21  2679.17  186.260   8.8064  191.424   8.6367 -5.163834 12.33469 
1 1 1    4    8   10 o  157.184   7.7425 20197.92  1972.18 20105.99  2729.46 20298.35  2852.79  155.797   10.879  156.400   11.333 -0.6033630 15.70943 
1 1 1    4    8   11 o  124.024   9.6531 12748.06  1924.85 12748.06  1924.85   0.0000   0.0000  124.024   9.6531  ?   ?  0.000000 9.653145 
1 1 1    4    8   12 o   56.134   4.5147  2580.63  407.210  2698.69  575.022  2461.87  576.745   57.128   6.3169   54.467   6.6739 2.661613 9.189393 
1 1 1    4    8   13 o  212.291   7.9010 37044.84  2718.12 35955.88  4709.67 37588.71  3328.39  205.465   14.232  213.104   9.6380 -7.639053 17.18880 
1 1 1    4    8   14 o  226.828   14.454 44133.37  5285.48   0.0000   0.0000 44133.37  5285.48  ?   ?   226.828   14.454 0.000000 14.45437 
1 1 1    4    8   16 o  102.674   9.6535  8829.64  1587.34  8829.64  1587.34   0.0000   0.0000  102.674   9.6535  ?   ?  0.000000 9.653503 
1 1 1    4    8   17 o  236.834   15.415 48355.44  5884.15 48355.44  5884.15   0.0000   0.0000  236.834   15.415  ?   ?  0.000000 15.41548 
1 1 1    4    8   18 o   36.331   7.3541  1127.59  418.124  848.065  688.510  1290.91  526.285   32.559   10.994   38.682   8.6165 -6.123737 13.96797 
1 1 1    4    8   19 o  163.947   5.8494 22066.75  1554.07 21933.02  2184.44 22203.79  2211.38  162.165   8.3407  163.136   8.3933 -0.9710083 11.83274 
1 1 1    4    8   20 o   86.180   6.9866  6211.11  967.324  6820.46  1583.41  5848.28  1221.83   88.209   11.340   82.638   9.2846 5.571846 14.65568 
1 1 1    4    8   21 o  137.375   10.633 16201.62  2348.69   0.0000   0.0000 16201.62  2348.69  ?   ?   137.375   10.633 0.000000 10.63305 
1 1 1    4    9    0 o  189.122   7.2503 29068.84  2222.05 29861.86  3892.53 28685.50  2706.33  190.685   12.669  187.728   8.8960 2.957504 15.48028 
1 1 1    4    9    1 o   76.153   5.1763  4728.13  635.000  4748.46  883.070  4706.36  913.767   76.092   7.2491   75.713   7.5481 0.3795166 10.46532 
1 1 1    4    9    2 o  187.869   6.0194 28662.37  1832.60 29110.28  2583.06 28208.42  2600.39  189.128   8.4280  186.157   8.6199 2.971512 12.05544 
1 1 1    4    9    3 o  271.863   7.7434 60122.75  3411.46 62213.55  4820.10 58024.25  4828.97  276.042   10.775  266.508   11.181 9.533569 15.52816 
1 1 1    4    9    4 o   87.736   4.9214  6267.44  696.893  6638.02  988.159  5900.73  982.972   90.108   6.8176   84.877   7.2149 5.230919 9.926486 
1 1 1    4    9    5 o   85.279   6.6125  5948.20  906.678  4805.59  1349.36  6888.70  1224.22   75.821   11.329   91.582   8.3403 -15.76013 14.06832 
1 1 1    4    9    6 o  104.185   6.3335  8859.70  1064.25  9502.76  1547.34  8282.41  1466.08  107.535   8.9609  100.316   9.1180 7.218483 12.78424 
1 1 1    4    9    7 o  300.904   8.8884 74006.50  4334.16 75051.95  6124.66 72957.79  6134.21  301.733   12.526  297.411   12.728 4.321991 17.85737 
1 1 1    4    9    8 o  129.470   4.9629 13626.49  1041.27 13409.70  1461.17 13850.18  1484.25  128.030   7.0700  130.122   7.0653 -2.092682 9.995170 
1 1 1    4    9    9 o  114.607   10.790 10930.79  1980.38   0.0000   0.0000 10930.79  1980.38  ?   ?   114.607   10.790 0.000000 10.79007 
1 1 1    4    9   10 o  159.434   7.8161 20837.34  2019.43 19698.53  2768.75 22131.75  2951.85  153.709   11.192  162.947   11.248 -9.238663 15.86747 
1 1 1    4    9   11 o  104.129   4.6874  8828.03  790.962  8907.76  1102.92  8743.59  1134.95  104.156   6.5680  103.132   6.8295 1.023911 9.475266 
1 1 1    4    9   12 o   80.081   6.1786  5273.33  795.619  5520.37  1204.50  5082.11  1059.71   81.213   9.3210   78.093   8.5115 3.119987 12.62251 
1 1 1    4    9   13 o  132.145   10.304 14633.53  2189.16 14633.53  2189.16   0.0000   0.0000  132.145   10.304  ?   ?  0.000000 10.30421 
1 1 1    4    9   14 o  152.369   11.163 19635.17  2737.13 19635.17  2737.13   0.0000   0.0000  152.369   11.163  ?   ?  0.000000 11.16285 
1 1 1    4    9   15 o   83.078   7.0389  5709.11  938.742   0.0000   0.0000  5709.11  938.742  ?   ?    83.078   7.0389 0.000000 7.038901 
1 1 1    4    9   16 o  110.809   8.9800 10216.76  1598.66 12090.65  2046.34  7281.83  2560.97  119.998   10.633   89.734   18.233 30.26415 21.10724 
1 1 1    4    9   17 o  155.820   8.0350 20163.27  2022.01 20163.27  2022.01   0.0000   0.0000  155.820   8.0350  ?   ?  0.000000 8.035019 
1 1 1    4    9   18 f   57.060   8.3101  2760.89  745.837  3007.25  1357.66  2654.40  892.590   57.513   14.555   55.292   10.342 2.221298 17.85471 
1 1 1    4    9   19 o  180.232   8.6274 27311.05  2519.80 28297.84  3668.79 26429.89  3466.85  179.360   12.705  173.637   12.402 5.722565 17.75458 
1 1 1    4    9   20 o   97.204   6.5514  7861.12  1025.97  7325.63  1803.45  8117.35  1247.51   90.733   12.606   98.207   7.9057 -7.473663 14.87992 
1 1 1    4   10    0 o  208.372   6.8075 35290.01  2298.70 36194.09  3258.42 34394.28  3243.34  210.709   9.5426  205.376   9.7451 5.332443 13.63924 
1 1 1    4   10    1 o  356.662   10.149 103818.90  5866.08 102946.00  8290.09 104694.30  8301.71  353.851   14.457  356.880   14.355 -3.028595 20.37305 
1 1 1    4   10    2 o  160.307   7.8499 20918.61  2039.25 20584.84  2936.45 21229.54  2834.14  158.195   11.534  160.784   10.942 -2.589127 15.89870 
1 1 1    4   10    3 o  233.063   9.5881 44344.44  3621.28 51185.41  5166.09 37735.85  5077.59  249.343   12.829  213.420   14.772 35.92319 19.56512 
1 1 1    4   10    4 o  158.594   7.6808 20492.14  1974.00 20933.07  2835.37 20077.39  2749.92  159.458   11.040  156.173   10.935 3.285324 15.53899 
1 1 1    4   10    5 o  106.051   4.5805  9133.74  787.196  8894.65  1095.59  9388.90  1131.82  104.333   6.5125  107.198   6.5467 -2.865425 9.234263 
1 1 1    4   10    6 o  164.434   5.7697 22000.83  1537.44 21753.39  2164.31 22252.88  2184.37  162.951   8.2226  165.025   8.1681 -2.073303 11.59003 
1 1 1    4   10    7 o   39.265   9.3697  1315.59  587.890  1386.85  691.144  1129.10  1118.07   40.302   10.483   39.321   13.970 0.9805450 17.46601 
1 1 1    4   10    8 o  126.571   7.3051 13145.02  1491.99 13966.46  2019.27 12157.38  2214.16  129.884   9.6627  120.596   11.468 9.287987 14.99593 
1 1 1    4   10    9 o   55.667   4.9538  2543.19  442.215  2605.29  614.053  2476.29  637.372   56.019   6.9106   54.493   7.4097 1.525772 10.13220 
1 1 1    4   10   10 o   68.677   5.1851  3866.54  572.813  3855.76  745.796  3882.04  894.483   68.291   6.8307   68.215   8.2599 0.7568359E-01 10.71844 
1 1 1    4   10   11 o  193.343   6.1656 30568.68  1931.78 30380.46  2715.07 30761.64  2749.14  191.865   8.7323  193.043   8.7879 -1.177444 12.38873 
1 1 1    4   10   12 o  147.782   7.4544 18014.39  1779.45 17920.69  2559.46 18102.05  2475.67  145.944   10.901  146.894   10.468 -0.9503021 15.11331 
1 1 1    4   10   13 o  146.366   5.4786 17524.00  1299.46 17370.84  1822.00 17682.55  1853.84  144.830   7.7918  146.100   7.8590 -1.269943 11.06686 
1 1 1    4   10   14 f   82.142   8.5966  5637.68  1127.37  6481.70  1414.67  4168.84  1866.23   87.642   10.148   67.754   17.020 19.88865 19.81544 
1 1 1    4   10   15 o  151.219   9.2512 19008.23  2256.13 21454.81  2978.95 15717.20  3455.01  159.565   11.600  133.961   16.248 25.60378 19.96357 
1 1 1    4   10   16 o  181.292   9.1847 27478.71  2689.55   0.0000   0.0000 27478.71  2689.55  ?   ?   181.292   9.1847 0.000000 9.184669 
1 1 1    4   10   17 o  105.468   6.3604  9190.55  1081.99  8504.83  1810.56  9571.48  1349.46   99.321   11.459  107.115   7.8284 -7.793640 13.87809 
1 1 1    4   10   18 o   33.490   13.917  426.073  1245.06  426.073  1245.06   0.0000   0.0000   33.490   13.917  ?   ?  0.000000 13.91722 
1 1 1    4   10   19 o   83.575   7.2583  5865.77  973.270  6429.94  1635.24  5556.28  1211.15   84.954   12.230   80.342   9.4854 4.611664 15.47763 
1 1 1    4   10   20 o   81.602   13.800  6026.72  1759.86  6026.72  1759.86   0.0000   0.0000   81.602   13.800  ?   ?  0.000000 13.80032 
1 1 1    4   11    0 o  186.519   8.7123 28374.98  2633.37 27887.04  3792.64 28829.21  3659.23  183.781   12.815  187.051   12.137 -3.270584 17.65035 
1 1 1    4   11    1 f   82.001   6.9240  5511.43  911.490  4234.43  1396.27  6459.77  1203.25   70.738   12.644   88.591   8.4851 -17.85249 15.22748 
1 1 1    4   11    3 o  226.388   6.8829 41755.68  2525.12 42353.25  3561.45 41151.63  3580.76  227.399   9.6646  224.101   9.8599 3.298080 13.80660 
1 1 1    4   11    4 o  173.872   5.9506 24608.79  1676.67 24514.01  2359.88 24705.40  2382.63  173.139   8.4108  173.805   8.4594 -0.6653442 11.92908 
1 1 1    4   11    5 o   49.587   8.2625  2064.92  640.583  1618.98  778.917  2996.79  1125.99   43.480   11.036   59.140   12.155 -15.65937 16.41759 
1 1 1    4   11    6 o  121.035   7.2327 12018.10  1412.13 12511.51  1912.15 11426.16  2094.37  122.916   9.6780  117.003   11.182 5.913277 14.78859 
1 1 1    4   11    7 o  114.335   5.3910 10652.71  998.865 10744.95  1243.96 10485.30  1675.90  114.453   6.7366  112.444   9.2801 2.009056 11.46746 
1 1 1    4   11    8 o   24.640   7.5464  499.071  329.675  446.336  467.619  551.184  464.855   25.182   9.0252   26.737   9.0333 -1.555109 12.76930 
1 1 1    4   11    9 o  238.144   8.3640 46707.65  3227.82 46939.25  3965.92 46253.21  5555.46  237.747   10.294  232.600   14.816 5.146835 18.04066 
1 1 1    4   11   10 o  151.223   11.063 19203.08  2692.35 19203.08  2692.35   0.0000   0.0000  151.223   11.063  ?   ?  0.000000 11.06325 
1 1 1    4   11   11 o  136.267   7.2612 15321.47  1597.66 14717.29  2316.12 15869.92  2206.71  132.059   10.921  137.616   9.9625 -5.557022 14.78223 
1 1 1    4   11   12 o   72.266   5.2985  4291.65  616.176  4235.75  854.151  4352.30  889.747   71.291   7.5062   72.218   7.7223 -0.9272842 10.76926 
1 1 1    4   11   13 o  131.036   8.2090 14222.63  1734.37 13622.59  2215.70 15171.94  2786.95  127.202   10.853  133.191   13.081 -5.989891 16.99679 
1 1 1    4   11   14 o  132.673   5.6487 14384.78  1214.47 17562.37  1566.95  9604.35  1921.94  146.367   6.6063  106.521   11.307 39.84586 13.09525 
1 1 1    4   11   15 o   24.212   9.3444  333.284  519.438  231.834  834.074  397.560  663.902   27.633   11.429   26.945   10.518 0.6880169 15.53237 
1 1 1    4   11   16 o   78.318   6.3607  5083.20  800.300  4803.47  1073.64  5432.98  1200.56   75.292   8.9763   79.953   9.4487 -4.660423 13.03273 
1 1 1    4   11   17 o  166.538   11.965 24188.48  3207.62   0.0000   0.0000 24188.48  3207.62  ?   ?   166.538   11.965 0.000000 11.96510 
1 1 1    4   11   18 o   22.459   9.6164   29.423  623.892   0.0000   0.0000   29.423  623.892  ?   ?    22.459   9.6164 0.000000 9.616430 
1 1 1    4   11   19 o  140.763   12.593 17457.62  2842.21 17457.62  2842.21   0.0000   0.0000  140.763   12.593  ?   ?  0.000000 12.59285 
1 1 1    4   12    0 o  115.150   5.0362 10777.29  939.762 10569.98  1312.39 10995.46  1346.31  113.635   7.1635  115.901   7.2037 -2.266510 10.15917 
1 1 1    4   12    1 o  100.235   5.0616  8189.06  819.509  7911.16  1144.43  8481.55  1174.06   98.209   7.2420  101.718   7.1685 -3.509346 10.18985 
1 1 1    4   12    2 o   60.702   8.3598  3070.42  800.528  4004.17  989.099  1297.27  1363.00   69.332   9.0167   42.624   15.393 26.70814 17.83930 
1 1 1    4   12    3 o  211.498   9.6992 36788.96  3324.28 38621.02  4632.12 34843.32  4773.57  214.897   13.367  203.479   14.573 11.41847 19.77538 
1 1 1    4   12    4 o  249.923   11.076 51718.69  4485.85 55039.57  6281.59 48262.61  6408.19  254.973   15.273  237.679   16.745 17.29475 22.66372 
1 1 1    4   12    5 o  133.139   5.2451 14441.40  1131.67 14771.01  1585.40 14098.99  1615.88  134.111   7.3226  130.935   7.6487 3.175797 10.58881 
1 1 1    4   12    6 o   49.085   5.6286  1990.91  439.623  2090.84  615.768  1887.02  627.851   49.877   7.8801   47.192   8.5234 2.684692 11.60790 
1 1 1    4   12    7 o   49.271   5.5746  2005.92  437.270  1737.98  607.691  2293.61  629.682   45.209   8.6091   52.322   7.6527 -7.113091 11.51870 
1 1 1    4   12    8 o  200.444   9.1886 33232.57  2984.69 30402.61  4247.62 35992.64  4194.84  188.763   13.985  206.420   12.601 -17.65697 18.82463 
1 1 1    4   12   10 o   77.504   5.0686  4927.25  633.093  4539.40  872.404  5358.73  920.160   73.863   7.3875   80.375   7.1388 -6.512077 10.27316 
1 1 1    4   12   11 o  197.438   9.3954 32452.45  3006.08 31241.62  4081.28 33888.29  4444.36  190.809   13.282  198.219   13.924 -7.410202 19.24293 
1 1 1    4   12   12 o  139.706   8.6764 16190.00  1954.62 15232.74  2467.46 17802.65  3202.63  134.351   11.442  144.003   13.897 -9.651382 18.00108 
1 1 1    4   12   13 o   29.981   11.876  446.630  857.516  446.630  857.516   0.0000   0.0000   29.981   11.876  ?   ?  0.000000 11.87640 
1 1 1    4   12   14 o   91.831   6.8465  6994.61  1011.53  6736.58  1735.18  7127.44  1244.96   87.794   12.554   92.162   8.4291 -4.368919 15.12099 
1 1 1    4   12   15 o  108.820   7.3687  9852.52  1291.78  9815.34  2005.93  9878.86  1688.51  106.481   11.825  107.919   9.7606 -1.437637 15.33260 
1 1 1    4   12   16 o   84.789   7.6707  6052.33  1042.56  5444.69  1692.09  6424.16  1323.65   77.132   14.055   86.481   9.6073 -9.348572 17.02487 
1 1 1    4   12   17 o  152.566   6.0217 19255.59  1488.79 19199.18  2077.75 19315.11  2134.32  150.567   8.5507  150.855   8.7684 -0.2877960 12.24744 
1 1 1    4   13    0 o  195.503   13.722 32101.51  4319.72   0.0000   0.0000 32101.51  4319.72  ?   ?   195.503   13.722 0.000000 13.72161 
1 1 1    4   13    1 o   70.434   7.8553  4113.08  881.326  4623.70  1067.62  3020.71  1561.53   74.473   9.0310   58.727   15.981 15.74596 18.35660 
1 1 1    4   13    2 o  180.886   6.2916 26715.96  1844.26 26660.71  2591.61 26772.66  2625.07  180.017   8.8839  180.364   8.9812 -0.3475037 12.63270 
1 1 1    4   13    3 o  135.396   5.1844 14937.20  1137.52 14869.84  1582.72 15009.18  1635.99  134.533   7.2869  135.108   7.5016 -0.5749664 10.45814 
1 1 1    4   13    4 o   76.054   5.0783  4734.29  622.294  4616.73  852.022  4868.71  911.055   74.736   7.1211   76.703   7.4223 -1.966850 10.28600 
1 1 1    4   13    5 o  142.692   6.4038 16654.59  1480.80 16878.70  2530.04 16537.82  1826.28  141.927   11.088  141.605   7.9912 0.3212891 13.66791 
1 1 1    4   13    6 o  203.400   13.249 35097.18  4343.22   0.0000   0.0000 35097.18  4343.22  ?   ?   203.400   13.249 0.000000 13.24896 
1 1 1    4   13    7 o  165.040   11.392 22952.98  3028.20   0.0000   0.0000 22952.98  3028.20  ?   ?   165.040   11.392 0.000000 11.39218 
1 1 1    4   13    8 o   39.467   8.9908  1342.82  562.184  1312.95  607.026  1522.85  1490.38   38.949   9.6636   44.440   16.089 -5.491680 18.76786 
1 1 1    4   13    9 o   80.991   5.3110  5385.19  693.202  5116.70  878.662  5827.77  1128.10   78.563   6.9741   83.461   8.4576 -4.898621 10.96216 
1 1 1    4   13   10 o  163.805   12.659 22834.88  3334.35   0.0000   0.0000 22834.88  3334.35  ?   ?   163.805   12.659 0.000000 12.65937 
1 1 1    4   13   11 o   71.483   7.5731  4248.43  863.916  2167.89  1281.33  5982.52  1169.79   49.796   14.797   84.672   8.6467 -34.87635 17.13797 
1 1 1    4   13   12 o   72.628   6.7050  4372.15  780.245  3510.26  1029.65  5534.54  1195.75   64.002   10.275   81.029   9.2733 -17.02757 13.84103 
1 1 1    4   13   13 o   56.575   9.7612  2764.38  862.588  2695.85  911.048  3357.67  2680.53   55.604   10.495   59.994   21.597 -4.390205 24.01237 
1 1 1    4   13   14 o  118.808   7.5423 11763.17  1444.61 11223.45  2168.33 12193.93  1937.14  113.714   11.945  119.694   10.081 -5.979790 15.63049 
1 1 1    4   13   15 o   22.394   9.2189  168.355  539.218  215.591  803.265  129.610  727.491   26.704   11.145   24.929   10.517 1.774792 15.32353 
1 1 1    4   13   16 o   45.650   14.033  1908.11  1138.73  2073.25  1256.73  1150.49  2691.75   47.375   14.771   46.965   20.038 0.4096527 24.89435 
1 1 1    4   13   17 o   36.598   14.600  811.845  1304.35 -497.2046  1421.28  7800.22  3283.90   30.007   13.589   84.784   23.219 -54.77705 26.90294 
1 1 1    4   14    0 o   81.443   6.4595  5455.14  845.529  4420.31  1479.46  5957.10  1030.39   71.510   13.255   84.905   7.5682 -13.39471 15.26326 
1 1 1    4   14    1 o   99.080   6.2141  8052.05  992.698  8042.38  1147.76  8080.77  1977.71   98.812   7.2177   97.378   12.846 1.433685 14.73510 
1 1 1    4   14    2 o   48.631   8.5274  2002.10  647.530  2221.32  1156.03  1901.88  781.661   50.449   13.760   46.974   10.529 3.474571 17.32600 
1 1 1    4   14    3 o  144.313   7.6622 17155.10  1785.48 16695.38  2603.02 17563.59  2453.70  140.933   11.498  144.994   10.514 -4.061508 15.58027 
1 1 1    4   14    4 o  155.474   8.0136 19957.19  2012.15 17743.43  2896.54 22021.79  2797.26  144.658   12.478  162.179   10.704 -17.52121 16.43998 
1 1 1    4   14    5 o   29.323   9.7527  682.275  541.954  616.429  985.287  710.838  648.942   32.968   12.829   30.620   10.662 2.347511 16.68107 
1 1 1    4   14    6 o  101.245   6.0550  8428.92  988.895  8641.69  1141.35  7788.26  1980.51  102.291   6.9262   94.729   13.265 7.561737 14.96452 
1 1 1    4   14    7 o  180.455   6.3516 26722.52  1857.42 27762.74  2599.84 25638.04  2654.58  182.890   8.7720  175.226   9.3825 7.664810 12.84449 
1 1 1    4   14    8 o   47.918   13.550  2014.13  1099.11  2358.12  1349.37  1335.97  1894.62   51.666   15.140   45.694   17.787 5.972149 23.35800 
1 1 1    4   14    9 o   59.521   7.1086  2948.40  672.093  2567.91  1091.72  3180.61  852.870   54.135   12.669   61.438   8.8190 -7.303761 15.43629 
1 1 1    4   14   10 o  156.617   7.2648 20187.36  1843.81 24842.65  3269.07 18015.58  2232.85  171.192   11.857  146.899   9.4294 24.29271 15.14917 
1 1 1    4   14   11 f   94.981   5.4723  7418.29  838.721  7256.57  1160.34  7595.24  1213.72   93.256   7.7482   95.358   7.9261 -2.101929 11.08417 
1 1 1    4   14   12 o   88.044   12.374  6786.34  1716.79  6786.34  1716.79   0.0000   0.0000   88.044   12.374  ?   ?  0.000000 12.37422 
1 1 1    4   14   13 o   35.869   11.163  1110.35  718.107  985.249  1353.41  1159.38  847.195   38.491   15.019   36.963   12.189 1.528561 19.34302 
1 1 1    4   14   14 o   56.824   13.216  2995.76  1194.00  2858.60  1305.01  3700.65  2958.44   54.916   14.464   59.353   22.448 -4.436924 26.70379 
1 1 1    4   14   15 o   90.392   11.414  7167.47  1634.67  7536.35  1855.79  5890.31  3453.06   91.841   12.818   72.499   24.619 19.34243 27.75657 
1 1 1    4   15    0 o   36.512   10.815  1129.59  685.332  1129.59  685.332   0.0000   0.0000   36.512   10.815  ?   ?  0.000000 10.81506 
1 1 1    4   15    1 o  174.311   12.728 25774.89  3570.38 25774.89  3570.38   0.0000   0.0000  174.311   12.728  ?   ?  0.000000 12.72756 
1 1 1    4   15    2 o   62.895   9.8717  3364.16  973.028   0.0000   0.0000  3364.16  973.028  ?   ?    62.895   9.8717 0.000000 9.871657 
1 1 1    4   15    3 o  130.173   11.249 14341.51  2349.73 14341.51  2349.73   0.0000   0.0000  130.173   11.249  ?   ?  0.000000 11.24943 
1 1 1    4   15    4 o   76.301   5.5994  4788.02  687.520  4606.54  939.330  4997.42  1009.01   74.283   7.9256   77.332   8.1755 -3.048729 11.38658 
1 1 1    4   15    5 o  176.572   7.4818 25688.03  2140.84 25654.70  2471.30 25788.26  4285.44  175.960   8.6668  171.691   15.572 4.268097 17.82123 
1 1 1    4   15    6 o  112.516   9.1041 10551.96  1645.77 10663.80  2052.46 10350.56  2754.33  112.224   11.446  108.307   16.190 3.917252 19.82718 
1 1 1    4   15    8 o  104.555   8.7708  9115.41  1472.34  7510.47  1608.44 17412.97  3657.23   94.161   10.733  140.482   16.372 -46.32151 19.57626 
1 1 1    4   15    9 o   68.681   6.8615  3925.09  753.452  4278.11  1108.00  3621.44  1027.62   70.770   9.9349   64.964   10.089 5.806442 14.15913 
1 1 1    4   15   10 o  125.672   10.472 13469.12  2113.34   0.0000   0.0000 13469.12  2113.34  ?   ?   125.672   10.472 0.000000 10.47244 
1 1 1    4   15   11 o   56.277   11.808  2811.78  1042.50   0.0000   0.0000  2811.78  1042.50  ?   ?    56.277   11.808 0.000000 11.80783 
1 1 1    4   15   12 f   31.918   9.4817  884.509  526.200  871.349  728.575  898.859  760.787   32.683   11.302   33.215   11.546 -0.5319595 16.15697 
1 1 1    4   15   14 f   72.927   13.150  4812.21  1496.86  4812.21  1496.86   0.0000   0.0000   72.927   13.150  ?   ?  0.000000 13.14974 
1 1 1    4   16    0 o  127.675   10.291 13696.17  2111.05   0.0000   0.0000 13696.17  2111.05  ?   ?   127.675   10.291 0.000000 10.29059 
1 1 1    4   16    1 o   58.887   9.0447  2938.04  835.518  2938.04  835.518   0.0000   0.0000   58.887   9.0447  ?   ?  0.000000 9.044729 
1 1 1    4   16    2 o  123.878   7.9588 12702.76  1589.25 12702.76  1589.25   0.0000   0.0000  123.878   7.9588  ?   ?  0.000000 7.958782 
1 1 1    4   16    3 o   43.377   14.142  1569.22  1141.65  1569.22  1141.65   0.0000   0.0000   43.377   14.142  ?   ?  0.000000 14.14209 
1 1 1    4   16    4 o   36.392   17.756 -5479.1758  3418.63   0.0000   0.0000 -5479.1758  3418.63  ?   ?    36.392   17.756 0.000000 17.75578 
1 1 1    4   16    5 o  187.359   7.6387 28879.33  2319.26 28951.18  3772.87 28835.68  2940.44  184.782   12.676  186.082   9.7854 -1.299576 16.01376 
1 1 1    4   16    6 o   96.215   8.6283  7729.40  1331.02  3478.60  2159.91 10331.99  1690.06   61.657   19.388  111.026   9.4844 -49.36954 21.58360 
1 1 1    4   16    7 o  132.918   6.2163 14524.93  1338.97 13661.45  1846.84 15481.72  1944.07  127.619   8.9875  135.948   8.8730 -8.328857 12.62954 
1 1 1    4   16    8 o  255.942   8.3429 54621.87  3460.30 55418.55  4836.16 53786.17  4953.13  254.308   11.735  249.951   12.228 4.356689 16.94827 
1 1 1    4   16    9 o   75.021   8.9195  4775.54  1063.12  4611.81  1871.49  4853.55  1291.78   70.117   16.708   74.804   10.983 -4.687157 19.99479 
1 1 1    4   16   10 o   26.999   10.118  493.766  598.142  553.907  925.934  450.696  783.578   31.152   12.341   28.663   11.353 2.489313 16.76881 
1 1 1    4   16   11 o   31.010   13.585  -5.4854  1303.98  -5.4854  1303.98   0.0000   0.0000   31.010   13.585  ?   ?  0.000000 13.58495 
1 1 1    4   17    1 o   44.370   21.322 -5183.1729  4472.43   0.0000   0.0000 -5183.1729  4472.43  ?   ?    44.370   21.322 0.000000 21.32192 
1 1 1    4   17    2 o  169.367   10.134 23956.10  2768.56 13385.79  3192.36 56027.96  5560.70  123.363   16.373  256.574   13.421 -133.2115 21.17068 
1 1 1    4   17    3 o  182.109   9.3887 27656.85  2761.30 27656.85  2761.30   0.0000   0.0000  182.109   9.3887  ?   ?  0.000000 9.388714 
1 1 1    4   17    4 o   66.283   8.2650  3698.42  868.483  3092.25  1189.43  4390.64  1271.07   59.058   12.798   71.214   11.399 -12.15591 17.13798 
1 1 1    4   17    5 o   50.494   9.0722  2192.88  715.069  2089.24  1039.18  2286.08  985.477   48.310   12.992   50.682   12.155 -2.371700 17.79148 
1 1 1    4   17    6 o   45.830   11.197  1854.90  824.507  1755.35  1542.25  1894.73  975.636   46.023   16.402   46.113   12.667 -0.8971024E-01 20.72355 
1 1 1    4   17    7 o   27.699   11.278  313.120  795.937  315.946  1609.59  312.206  915.734   36.429   15.518   29.188   12.014 7.241104 19.62527 
1 1 1    4   17    8 o   70.607   7.7558  4217.69  872.810  4326.92  1219.46  4102.96  1249.78   70.049   11.114   67.841   11.796 2.207916 16.20697 
1 1 1    4   17    9 o  126.717   7.9150 13558.62  1617.20 14231.49  1808.75 10877.00  3610.85  129.309   8.6820   99.820   22.819 29.48926 24.41522 
1 1 1    4   17   10 o   31.090   13.791 -194.8638  1383.87   13.283  1547.93 -1023.5970  3088.68   33.837   14.813   41.850   19.350 -8.013470 24.36918 
1 1 1    4   17   11 o   58.522   8.7964  2947.19  808.404  3295.76  1174.63  2633.53  1114.27   60.379   12.420   53.628   12.965 6.750355 17.95346 
1 1 1    4   18    0 o   56.776   10.170  2779.34  901.319  3339.36  1807.20  2593.92  1039.88   60.158   17.491   54.222   12.137 5.935814 21.28934 
1 1 1    4   18    1 o   29.278   11.484  470.075  794.440  472.533  1133.52  467.703  1113.76   33.061   13.459   32.817   13.349 0.2444687 18.95644 
1 1 1    4   18    2 o   44.699   14.034  1750.08  1132.16   0.0000   0.0000  1750.08  1132.16  ?   ?    44.699   14.034 0.000000 14.03383 
1 1 1    4   18    3 o   76.511   11.151  5059.34  1341.96   0.0000   0.0000  5059.34  1341.96  ?   ?    76.511   11.151 0.000000 11.15121 
1 1 1    4   18    4 o   99.723   14.548  8907.44  2281.75  8907.44  2281.75   0.0000   0.0000   99.723   14.548  ?   ?  0.000000 14.54769 
1 1 1    4   18    5 o   89.208   15.141  7306.71  2110.60  7306.71  2110.60   0.0000   0.0000   89.208   15.141  ?   ?  0.000000 15.14118 
1 1 1    4   18    6 o  119.517   7.9991 12055.78  1540.33 11675.91  2415.85 12315.98  1999.45  113.695   13.367  119.150   10.461 -5.454994 16.97404 
1 1 1    4   18    7 o   40.679   10.942  1484.09  737.024  1173.27  1127.64  1715.89  973.814   38.207   13.970   43.413   12.899 -5.205708 19.01433 
1 1 1    4   18    8 o   30.707   14.036 -694.7095  1561.45 -489.0817  1725.00 -1627.4771  3673.96   33.248   15.021   43.917   20.572 -10.66896 25.47200 
1 1 1    4   18    9 f   43.932   12.780  1747.96  964.585  1569.28  1923.71  1807.97  1114.86   45.502   17.863   44.649   13.911 0.8525925 22.64101 
1 1 1    4   19    0 o   64.902   11.101  3671.85  1125.56  3395.35  2117.90  3780.69  1328.73   59.867   19.240   65.074   13.054 -5.206635 23.25082 
1 1 1    4   19    1 o   85.970   9.3628  6293.58  1283.31  5877.88  2265.81  6489.91  1557.13   78.149   18.226   86.339   11.409 -8.189781 21.50230 
1 1 1    4   19    2 o   84.794   9.4926  6165.78  1282.01  4752.59  2236.58  6857.30  1564.54   68.803   19.285   88.590   11.145 -19.78696 22.27323 
1 1 1    4   19    3 o   50.763   18.069  2395.16  1871.30  2395.16  1871.30   0.0000   0.0000   50.763   18.069  ?   ?  0.000000 18.06924 
1 1 1    4   19    4 o   76.564   11.509  5185.94  1383.79   0.0000   0.0000  5185.94  1383.79  ?   ?    76.564   11.509 0.000000 11.50907 
1 1 1    4   19    5 f  128.089   11.697 14310.16  2401.18 14520.31  2669.94 13421.13  5491.54  127.938   13.061  102.965   30.641 24.97286 33.30841 
1 1 1    4   19    6 o  118.616   13.379 12548.87  2526.85 12548.87  2526.85   0.0000   0.0000  118.616   13.379  ?   ?  0.000000 13.37941 
1 1 1    4   20    0 o   32.260   15.283 -1916.0190  2132.39 -1916.0190  2132.39   0.0000   0.0000   32.260   15.283  ?   ?  0.000000 15.28253 
1 1 1    4   20    1 o   21.537   10.333 -1367.6610  1041.29 -1969.1250  2131.61 -1179.1460  1193.37   32.165   15.250   24.403   11.522 7.761217 19.11307 
1 1 1    4   20    2 o   30.159   12.784  185.682  1082.93 -634.5329  1896.95  582.226  1318.97   34.474   15.646   35.334   14.467 -0.8603287 21.30974 
1 1 1    4   20    3 o  208.106   28.028 48629.85  9211.77   0.0000   0.0000 48629.85  9211.77  ?   ?   208.106   28.028 0.000000 28.02788 
1 1 1    5  -21    1 o  120.310   10.158 12397.79  1962.01 35539.73  4917.47  8016.30  2139.70  197.687   15.473   93.943   14.524 103.7437 21.22173 
1 1 1    5  -21    2 o   94.677   5.7480  7402.31  877.725  5470.94  1240.06  9341.40  1242.53   79.867   9.7859  105.816   7.2905 -25.94897 12.20304 
1 1 1    5  -21    3 o  118.216   6.3835 11566.45  1218.38 11636.92  1928.70 11519.65  1571.69  116.646   10.309  117.118   8.3355 -0.4720459 13.25755 
1 1 1    5  -21    4 o   91.789   11.874  7348.80  1724.76  9561.86  5093.29  7062.16  1833.06   89.098   29.902   89.322   13.049 -0.2235641 32.62511 
1 1 1    5  -21    5 o   91.617   30.068 10031.72  5157.61 10031.72  5157.61   0.0000   0.0000   91.617   30.068  ?   ?  0.000000 30.06795 
1 1 1    5  -21    6 o  166.704   9.6731 23469.79  2601.93 23469.79  2601.93   0.0000   0.0000  166.704   9.6731  ?   ?  0.000000 9.673071 
1 1 1    5  -21    7 o  122.848   9.8072 12781.94  1936.12   0.0000   0.0000 12781.94  1936.12  ?   ?   122.848   9.8072 0.000000 9.807166 
1 1 1    5  -20    0 o  140.684   9.1066 16876.00  2064.99 16876.00  2064.99   0.0000   0.0000  140.684   9.1066  ?   ?  0.000000 9.106564 
1 1 1    5  -20    1 o   22.373   9.0432  211.954  507.540  225.044  579.082  168.579  1054.12   23.640   9.6217   29.468   12.556 -5.828415 15.81832 
1 1 1    5  -20    2 o  146.383   7.2809 17868.56  1727.17 18393.77  2188.92 17002.13  2811.46  147.011   9.2350  138.446   12.672 8.564651 15.67992 
1 1 1    5  -20    3 o   61.753   11.930  3411.75  1150.67  3199.22  3591.89  3436.06  1214.69   59.147   24.005   61.676   12.580 -2.528191 27.10123 
1 1 1    5  -20    4 o   26.591   8.9452  566.268  455.811  700.691  596.758  378.018  706.203   29.688   10.231   27.060   10.759 2.628820 14.84703 
1 1 1    5  -20    5 o  122.543   6.0918 12393.83  1209.74 16058.49  2007.72 10304.98  1515.80  137.724   9.0461  110.484   8.5323 27.23988 12.43509 
1 1 1    5  -20    6 o   67.057   7.6785  3793.16  819.366  4342.04  1049.80  2937.60  1310.65   71.172   9.3266   56.396   14.316 14.77549 17.08603 
1 1 1    5  -20    8 o  116.681   5.9879 11240.81  1128.40 10457.15  1588.04 12039.98  1603.68  111.290   8.8793  119.750   8.3154 -8.459900 12.16503 
1 1 1    5  -20    9 o   97.136   6.2371  7800.78  976.594  7807.37  1447.52  7795.28  1323.08   95.970   9.4293   96.260   8.5714 -0.2903519 12.74284 
1 1 1    5  -20   10 o  103.291   6.0175  8791.12  1002.88  9761.05  1470.73  7948.18  1371.07  108.001   8.4712   97.272   8.7930 10.72861 12.20973 
1 1 1    5  -20   11 o   15.793   7.8368 -1798.1550  765.736 -1536.0420  874.377 -2660.6909  1586.15   18.457   8.9998   24.864   12.123 -6.406528 15.09858 
1 1 1    5  -20   12 o  175.505   7.5953 25462.43  2160.17 25799.70  2728.33 24895.79  3536.39  175.369   9.6374  169.965   12.937 5.403656 16.13173 
1 1 1    5  -19    0 o   38.501   11.898  1278.92  817.393   0.0000   0.0000  1278.92  817.393  ?   ?    38.501   11.898 0.000000 11.89785 
1 1 1    5  -19    1 o   46.484   19.614  887.216  2530.87  887.216  2530.87   0.0000   0.0000   46.484   19.614  ?   ?  0.000000 19.61380 
1 1 1    5  -19    2 o   62.126   22.747  3530.36  2991.48  3530.36  2991.48   0.0000   0.0000   62.126   22.747  ?   ?  0.000000 22.74743 
1 1 1    5  -19    3 o  106.408   6.5588  9353.19  1125.46  9647.63  1447.66  8903.32  1789.40  107.437   8.3812  102.069   10.992 5.367752 13.82241 
1 1 1    5  -19    4 o   93.546   6.8494  7246.09  1031.11  7931.93  1363.24  6329.17  1576.26   97.259   8.7429   85.654   11.659 11.60466 14.57289 
1 1 1    5  -19    5 o  109.421   9.3072 10058.40  1634.69 10058.40  1634.69   0.0000   0.0000  109.421   9.3072  ?   ?  0.000000 9.307243 
1 1 1    5  -19    6 o   70.952   6.9898  4184.44  793.238  4280.32  1007.65  4028.19  1286.32   71.216   8.9274   67.954   12.126 3.261543 15.05756 
1 1 1    5  -19    7 o   89.252   5.7003  6550.03  820.161  7193.06  1215.44  6012.45  1111.31   92.860   8.1597   84.831   8.1856 8.029007 11.55785 
1 1 1    5  -19    8 o   56.556   7.7899  2691.02  694.995  2850.24  873.156  2415.76  1148.08   57.692   9.6825   52.061   13.496 5.631130 16.61024 
1 1 1    5  -19    9 o   64.520   7.9288  3495.54  811.557  3572.65  972.644  3318.83  1472.38   64.743   9.5580   60.501   15.073 4.241375 17.84801 
1 1 1    5  -19   10 o  115.090   11.506 11365.30  2117.26   0.0000   0.0000 11365.30  2117.26  ?   ?   115.090   11.506 0.000000 11.50637 
1 1 1    5  -19   12 o   92.297   10.746  7311.62  1577.22  7551.02  3276.53  7239.42  1799.41   85.944   23.051   90.945   12.543 -5.001060 26.24230 
1 1 1    5  -19   13 o  110.055   7.7176 10069.78  1367.70 12319.13  3563.51  9681.19  1481.13  114.379   19.951  107.584   8.5665 6.795174 21.71237 
1 1 1    5  -19   14 o   25.612   11.885 -914.8695  1180.81 -2743.5500  3254.24 -637.5975  1267.17   40.233   19.005   28.059   12.755 12.17327 22.88894 
1 1 1    5  -18    0 o  215.086   14.564 40286.40  5046.47   0.0000   0.0000 40286.40  5046.47  ?   ?   215.086   14.564 0.000000 14.56419 
1 1 1    5  -18    1 o   88.802   8.1063  6569.26  1153.68   0.0000   0.0000  6569.26  1153.68  ?   ?    88.802   8.1063 0.000000 8.106326 
1 1 1    5  -18    2 o  170.718   12.273 24750.27  3372.74   0.0000   0.0000 24750.27  3372.74  ?   ?   170.718   12.273 0.000000 12.27314 
1 1 1    5  -18    4 o   92.143   9.0006  7092.12  1326.81  7092.12  1326.81   0.0000   0.0000   92.143   9.0006  ?   ?  0.000000 9.000619 
1 1 1    5  -18    5 o   80.062   7.7727  5325.14  995.739   0.0000   0.0000  5325.14  995.739  ?   ?    80.062   7.7727 0.000000 7.772730 
1 1 1    5  -18    6 o  149.103   7.7519 18357.45  1866.59 19431.41  2570.50 17159.42  2714.93  152.253   10.482  142.359   11.877 9.894089 15.84094 
1 1 1    5  -18    7 o   74.960   21.563  5317.91  2759.87  5317.91  2759.87   0.0000   0.0000   74.960   21.563  ?   ?  0.000000 21.56295 
1 1 1    5  -18    8 o   62.737   10.530  3374.33  1032.66  4868.77  2322.87  3006.23  1152.84   72.257   19.420   58.546   12.530 13.71061 23.11148 
1 1 1    5  -18    9 o   78.631   10.742  5272.79  1333.01   0.0000   0.0000  5272.79  1333.01  ?   ?    78.631   10.742 0.000000 10.74224 
1 1 1    5  -18   10 o  135.845   7.4464 15249.90  1633.01 15221.85  2196.82 15284.54  2441.32  134.609   10.145  134.310   11.322 0.2994995 15.20267 
1 1 1    5  -18   11 o  168.230   5.9846 23172.61  1631.54 23632.45  2403.09 22779.39  2222.20  168.650   8.8235  166.017   8.2599 2.633469 12.08631 
1 1 1    5  -18   12 o   96.446   5.9952  7647.77  932.370  6814.41  1374.76  8357.56  1268.75   89.995   9.5736  100.329   7.8666 -10.33420 12.39104 
1 1 1    5  -18   13 o   56.219   11.661  2767.97  1027.56   0.0000   0.0000  2767.97  1027.56  ?   ?    56.219   11.661 0.000000 11.66132 
1 1 1    5  -18   14 o   96.497   14.418  8282.47  2185.57   0.0000   0.0000  8282.47  2185.57  ?   ?    96.497   14.418 0.000000 14.41849 
1 1 1    5  -18   15 o   33.318   10.410  932.833  623.851  1183.12  918.050  718.096  850.351   37.908   12.695   32.406   12.080 5.502502 17.52429 
1 1 1    5  -18   16 o   76.833   8.1650  4933.07  1001.05  4302.79  1563.45  5370.99  1303.21   69.591   14.341   79.508   10.361 -9.916832 17.69178 
1 1 1    5  -17    0 o   49.134   6.3923  2009.01  496.918  1890.09  663.814  2160.60  749.449   47.052   9.0343   50.263   9.5503 -3.210617 13.14637 
1 1 1    5  -17    1 o  117.357   9.3109 11476.79  1756.20 11476.79  1756.20   0.0000   0.0000  117.357   9.3109  ?   ?  0.000000 9.310892 
1 1 1    5  -17    2 o   79.238   6.0947  5165.39  776.592  5426.61  977.698  4718.83  1278.30   80.911   7.5436   74.466   10.917 6.444588 13.26991 
1 1 1    5  -17    3 o  159.577   7.9783 20965.36  2063.18   0.0000   0.0000 20965.36  2063.18  ?   ?   159.577   7.9783 0.000000 7.978289 
1 1 1    5  -17    4 o   79.075   6.7998  5160.40  862.879   0.0000   0.0000  5160.40  862.879  ?   ?    79.075   6.7998 0.000000 6.799839 
1 1 1    5  -17    5 o   58.518   18.882  2989.22  2038.19  2989.22  2038.19   0.0000   0.0000   58.518   18.882  ?   ?  0.000000 18.88188 
1 1 1    5  -17    6 o   40.281   17.256  144.327  2010.63  144.327  2010.63   0.0000   0.0000   40.281   17.256  ?   ?  0.000000 17.25579 
1 1 1    5  -17    7 o  105.167   6.3586  9071.61  1078.56  9373.35  2545.18  9005.57  1190.77  103.906   15.597  104.634   7.0640 -0.7273102 17.12208 
1 1 1    5  -17    9 o  135.685   7.3507 15127.82  1610.25 15347.77  2184.40 14866.06  2383.02  135.880   9.9902  133.314   11.132 2.565582 14.95773 
1 1 1    5  -17   10 o  113.221   9.6148 10671.58  1747.42 10671.58  1747.42   0.0000   0.0000  113.221   9.6148  ?   ?  0.000000 9.614804 
1 1 1    5  -17   11 o   72.689   7.2120  4377.52  838.324  4918.08  1058.48  3467.78  1373.14   76.734   8.6639   62.808   13.862 13.92548 16.34694 
1 1 1    5  -17   12 o  106.058   13.609  9712.97  2285.03   0.0000   0.0000  9712.97  2285.03  ?   ?   106.058   13.609 0.000000 13.60906 
1 1 1    5  -17   13 o  135.630   10.821 15484.51  2358.52 15484.51  2358.52   0.0000   0.0000  135.630   10.821  ?   ?  0.000000 10.82078 
1 1 1    5  -17   14 o  118.869   7.9202 11696.38  1516.94 14111.36  1949.68  7991.96  2414.72  130.109   9.3085   94.829   16.301 35.27953 18.77143 
1 1 1    5  -17   15 o   50.774   6.2098  2144.57  500.301  2084.62  514.218  3207.40  2165.02   49.987   6.5018   59.540   19.478 -9.553028 20.53460 
1 1 1    5  -17   16 o  121.973   6.7673 12294.27  1332.38 12294.27  1332.38   0.0000   0.0000  121.973   6.7673  ?   ?  0.000000 6.767266 
1 1 1    5  -17   17 o   85.733   9.1212  6180.36  1247.78  6747.25  1455.57  4609.12  2423.29   89.207   10.255   69.745   20.247 19.46192 22.69591 
1 1 1    5  -17   18 o  115.057   9.6991 11095.05  1791.57 13939.79  2243.77  6091.27  2975.82  128.530   10.875   79.647   22.216 48.88244 24.73493 
1 1 1    5  -16    0 o   52.351   6.5697  2284.46  545.074  2466.02  684.687  1970.29  900.688   54.064   8.0614   47.388   11.780 6.676205 14.27395 
1 1 1    5  -16    1 o  194.833   7.5834 31292.22  2394.32 31002.51  2948.13 31853.56  4103.73  193.033   9.4245  192.871   13.209 0.1622620 16.22676 
1 1 1    5  -16    2 o  106.836   5.0417  9316.97  872.873  9290.22  1266.55  9341.17  1204.64  105.982   7.4213  106.385   7.0270 -0.4026871 10.22035 
1 1 1    5  -16    3 o   85.119   5.7331  5951.31  786.207  6090.42  974.247  5691.57  1331.28   85.813   7.0687   82.023   10.239 3.789848 12.44161 
1 1 1    5  -16    4 o  121.676   9.9056 12398.01  1936.22   0.0000   0.0000 12398.01  1936.22  ?   ?   121.676   9.9056 0.000000 9.905560 
1 1 1    5  -16    5 o  163.265   7.8929 21968.48  2088.26   0.0000   0.0000 21968.48  2088.26  ?   ?   163.265   7.8929 0.000000 7.892910 
1 1 1    5  -16    7 o   28.922   8.8058  695.736  449.763  695.736  449.763   0.0000   0.0000   28.922   8.8058  ?   ?  0.000000 8.805815 
1 1 1    5  -16    8 o   64.682   6.0933  3451.20  631.163  4127.06  842.942  2588.75  952.212   70.488   7.4944   54.755   11.111 15.73384 13.40238 
1 1 1    5  -16    9 o   58.520   5.7442  2822.40  537.719  2932.29  670.201  2623.85  900.872   59.402   7.1031   55.363   10.424 4.038223 12.61374 
1 1 1    5  -16   10 o   25.668   8.2965  526.276  393.375  501.436  455.158  599.594  781.988   25.877   8.9341   30.792   11.564 -4.915876 14.61293 
1 1 1    5  -16   11 o   19.869   8.9760 -321.9102  615.772   0.0000   0.0000 -321.9102  615.772  ?   ?    19.869   8.9760 0.000000 8.976007 
1 1 1    5  -16   12 o  233.535   11.891 45503.95  4485.16 45503.95  4485.16   0.0000   0.0000  233.535   11.891  ?   ?  0.000000 11.89072 
1 1 1    5  -16   13 o  167.426   11.709 23496.11  3156.94 23496.11  3156.94   0.0000   0.0000  167.426   11.709  ?   ?  0.000000 11.70929 
1 1 1    5  -16   14 o  170.822   5.9597 23861.15  1649.79 23904.40  2228.80 23808.73  2453.68  170.330   8.0747  169.440   8.9680 0.8900604 12.06752 
1 1 1    5  -16   15 o  163.015   6.6248 21785.42  1750.06 22883.42  2124.91 19470.27  3085.54  166.675   7.8671  151.310   12.701 15.36499 14.94028 
1 1 1    5  -16   16 o   95.377   6.1013  7474.71  938.075  6016.56  1167.87 10126.17  1574.84   84.912   8.6062  110.280   8.8876 -25.36810 12.37159 
1 1 1    5  -16   17 o   29.708   8.1423  754.097  403.644  795.080  415.889   88.703  1675.78   30.471   8.2290   36.319   15.659 -5.847431 17.68946 
1 1 1    5  -16   18 o   56.266   7.4702  2658.00  664.298  2719.94  695.604  2015.95  2239.54   56.854   7.7520   51.304   19.500 5.550724 20.98447 
1 1 1    5  -16   19 o   52.894   13.651  2476.59  1177.99  2476.59  1177.99   0.0000   0.0000   52.894   13.651  ?   ?  0.000000 13.65087 
1 1 1    5  -15    0 o   59.100   5.9252  2882.75  559.832  2349.75  1158.33  3045.20  639.479   51.727   13.628   60.626   6.6164 -8.898972 15.14925 
1 1 1    5  -15    1 o   45.069   6.1114  1690.07  434.841  1613.26  515.896  1878.53  808.116   43.724   7.5541   46.593   10.897 -2.869297 13.25942 
1 1 1    5  -15    2 o  178.763   8.8808 26367.36  2572.69 22551.89  3718.75 29869.78  3562.92  162.499   14.266  188.690   11.710 -26.19116 18.45656 
1 1 1    5  -15    3 o   52.426   9.5627  2339.90  782.495  1375.44  1411.17  2768.10  940.290   43.193   15.653   56.877   10.591 -13.68397 18.89922 
1 1 1    5  -15    4 o  189.363   5.9633 29285.14  1829.94 30193.29  2630.05 28432.93  2547.77  191.511   8.4745  185.849   8.4595 5.661423 11.97413 
1 1 1    5  -15    5 o   90.304   5.7518  6682.24  837.325  6226.60  1152.91  7190.86  1218.09   86.621   8.3154   93.183   8.1485 -6.561417 11.64233 
1 1 1    5  -15    6 o   74.256   8.5660  4597.56  1011.87   0.0000   0.0000  4597.56  1011.87  ?   ?    74.256   8.5660 0.000000 8.566048 
1 1 1    5  -15    7 o   71.495   8.5849  4267.66  974.754   0.0000   0.0000  4267.66  974.754  ?   ?    71.495   8.5849 0.000000 8.584920 
1 1 1    5  -15    8 o   54.224   6.9986  2447.79  600.616  2447.79  600.616   0.0000   0.0000   54.224   6.9986  ?   ?  0.000000 6.998562 
1 1 1    5  -15    9 o  123.664   9.3296 12716.28  1855.89 12716.28  1855.89   0.0000   0.0000  123.664   9.3296  ?   ?  0.000000 9.329552 
1 1 1    5  -15   10 o   97.453   4.4337  7732.42  700.199  8160.98  1011.71  7338.40  970.069   99.681   6.2954   94.487   6.3726 5.193695 8.957797 
1 1 1    5  -15   11 o  148.653   7.4930 18187.19  1799.24   0.0000   0.0000 18187.19  1799.24  ?   ?   148.653   7.4930 0.000000 7.493027 
1 1 1    5  -15   13 o  142.345   5.0958 16496.93  1175.47 16753.96  1623.24 16213.54  1704.46  143.146   6.9976  140.528   7.5118 2.617630 10.26609 
1 1 1    5  -15   14 f  167.828   7.7730 23076.77  2114.03 21895.06  2926.13 24367.04  3057.58  162.156   11.204  171.151   11.084 -8.995697 15.76004 
1 1 1    5  -15   15 o   82.482   6.5464  5598.19  867.827  5854.71  1343.98  5414.75  1136.53   83.498   10.141   80.601   8.8468 2.896988 13.45730 
1 1 1    5  -15   16 o  136.083   7.0130 15236.82  1541.30 18474.12  1808.43  6642.22  2946.61  149.914   7.4440   84.038   21.538 65.87578 22.78784 
1 1 1    5  -15   17 o  121.634   6.7315 12161.95  1321.69 14601.69  1978.87 10197.10  1775.86  132.494   9.2750  110.354   10.040 22.14012 13.66862 
1 1 1    5  -15   18 o   61.778   6.1488  3156.96  607.396  3121.83  612.778  5130.23  4592.76   61.410   6.2444   74.188   27.990 -12.77783 28.67849 
1 1 1    5  -15   19 o   86.429   6.0046  6157.18  835.785  5960.06  866.265  8811.36  3178.71   84.945   6.3387   95.751   21.058 -10.80652 21.99174 
1 1 1    5  -15   20 o   67.376   13.296  3981.81  1400.20  4731.08  1509.97 -616.5952  3740.70   73.654   13.132   49.657   22.306 23.99700 25.88452 
1 1 1    5  -14    0 o   43.615   5.5522  1576.28  383.525  1590.82  465.577  1545.58  676.487   43.582   6.8154   42.383   10.009 1.198597 12.10930 
1 1 1    5  -14    1 o  174.666   8.3378 25085.58  2360.02 23295.77  3373.65 26800.84  3302.64  166.339   12.609  179.057   11.442 -12.71764 17.02666 
1 1 1    5  -14    2 o  108.374   4.6128  9558.37  810.111  9793.56  1174.07  9344.63  1119.24  109.242   6.6639  106.733   6.5020 2.509575 9.310369 
1 1 1    5  -14    3 o  151.292   5.9532 18679.31  1459.55 20196.12  2492.42 17887.71  1800.57  156.040   9.9081  147.544   7.5560 8.494980 12.46043 
1 1 1    5  -14    4 o   88.391   5.7061  6397.66  812.973  6210.94  1121.78  6604.22  1179.85   86.626   8.0844   89.312   8.2450 -2.686249 11.54721 
1 1 1    5  -14    5 f   66.011   8.2700  3631.92  865.241   0.0000   0.0000  3631.92  865.241  ?   ?    66.011   8.2700 0.000000 8.269987 
1 1 1    5  -14    6 o   88.268   6.5724  6401.15  933.387  6144.67  1490.44  6566.65  1197.23   85.409   11.026   89.027   8.3977 -3.618141 13.85977 
1 1 1    5  -14    7 o  165.226   8.1935 22411.13  2193.85 20010.04  3160.42 24644.11  3047.78  154.229   12.760  172.048   10.989 -17.81915 16.83934 
1 1 1    5  -14    8 o   91.700   8.5343  6967.57  1253.66   0.0000   0.0000  6967.57  1253.66  ?   ?    91.700   8.5343 0.000000 8.534295 
1 1 1    5  -14    9 o   72.375   8.2061  4353.48  945.446   0.0000   0.0000  4353.48  945.446  ?   ?    72.375   8.2061 0.000000 8.206063 
1 1 1    5  -14   10 o   66.741   11.476  3803.22  1196.45  3803.22  1196.45   0.0000   0.0000   66.741   11.476  ?   ?  0.000000 11.47601 
1 1 1    5  -14   11 o  193.677   13.249 31687.99  4133.22 31687.99  4133.22   0.0000   0.0000  193.677   13.249  ?   ?  0.000000 13.24862 
1 1 1    5  -14   12 o   72.673   7.4212  4377.21  861.718  4377.21  861.718   0.0000   0.0000   72.673   7.4212  ?   ?  0.000000 7.421182 
1 1 1    5  -14   13 o  154.545   7.6137 19607.14  1906.82 20947.21  2664.00 18199.28  2730.53  158.525   10.428  147.253   11.535 11.27214 15.55000 
1 1 1    5  -14   14 o   53.146   9.4513  2394.62  784.155   0.0000   0.0000  2394.62  784.155  ?   ?    53.146   9.4513 0.000000 9.451327 
1 1 1    5  -14   15 o  118.246   9.0606 11557.71  1722.98 11557.71  1722.98   0.0000   0.0000  118.246   9.0606  ?   ?  0.000000 9.060564 
1 1 1    5  -14   16 o   99.145   6.7961  8073.09  1085.32  9856.36  1473.86  5960.63  1604.14  109.236   8.3901   83.773   12.172 25.46286 14.78384 
1 1 1    5  -14   17 o  184.333   6.9202 27855.23  2067.18 27510.75  2508.89 28583.51  3647.95  182.659   8.4758  184.068   12.300 -1.408936 14.93791 
1 1 1    5  -14   18 o  142.475   7.2076 16702.05  1658.71 21253.50  2575.00 13474.02  2168.56  159.683   10.001  126.757   10.656 32.92564 14.61422 
1 1 1    5  -14   19 o   71.804   9.9296  4368.54  1124.50  4277.42  1233.32  4817.55  2737.93   70.651   11.141   71.518   21.716 -0.8665009 24.40697 
1 1 1    5  -14   21 o   21.283   10.075 -1038.6071  923.306   0.0000   0.0000 -1038.6071  923.306  ?   ?    21.283   10.075 0.000000 10.07473 
1 1 1    5  -13    0 o   30.112   9.7941  723.156  547.682   0.0000   0.0000  723.156  547.682  ?   ?    30.112   9.7941 0.000000 9.794052 
1 1 1    5  -13    1 o  229.088   8.1372 42989.30  3020.87 41708.51  3699.80 45550.83  5232.27  224.973   10.148  233.021   13.920 -8.047333 17.22627 
1 1 1    5  -13    2 o   57.848   5.2427  2745.49  486.134  2497.16  658.970  3042.01  720.082   54.747   7.6354   60.552   7.4987 -5.804386 10.70188 
1 1 1    5  -13    3 o  160.027   6.3732 20882.61  1652.74 21435.97  2041.59 19830.39  2815.25  161.881   7.7825  154.500   11.323 7.381393 13.73976 
1 1 1    5  -13    4 o  122.515   5.2176 12214.05  1035.89 11693.27  1768.96 12485.84  1277.93  118.989   9.2465  123.575   6.4034 -4.585976 11.24734 
1 1 1    5  -13    5 o  256.332   7.4849 53714.46  3109.18 53508.04  4406.24 53919.17  4387.90  254.676   10.676  255.690   10.590 -1.013367 15.03757 
1 1 1    5  -13    6 o  165.049   7.7470 22289.12  2072.07 23703.60  2920.22 20854.86  2940.58  169.140   10.709  158.324   11.541 10.81613 15.74411 
1 1 1    5  -13    7 o  269.345   11.526 60102.04  5031.00 57677.91  7145.29 62485.38  7084.91  260.014   17.052  271.337   16.186 -11.32318 23.51122 
1 1 1    5  -13    8 o  224.401   10.033 41523.58  3648.48 36415.20  5182.56 46542.96  5137.21  207.128   15.554  235.568   13.514 -28.43974 20.60427 
1 1 1    5  -13    9 o  205.032   13.070 35245.67  4320.11   0.0000   0.0000 35245.67  4320.11  ?   ?   205.032   13.070 0.000000 13.07031 
1 1 1    5  -13   10 o   81.987   8.0770  5562.95  1059.18   0.0000   0.0000  5562.95  1059.18  ?   ?    81.987   8.0770 0.000000 8.076955 
1 1 1    5  -13   11 o  116.362   8.9874 11199.57  1681.60 11199.57  1681.60   0.0000   0.0000  116.362   8.9874  ?   ?  0.000000 8.987402 
1 1 1    5  -13   12 o  154.432   7.3578 19530.16  1841.36 19530.16  1841.36   0.0000   0.0000  154.432   7.3578  ?   ?  0.000000 7.357757 
1 1 1    5  -13   13 f   31.253   6.8435  830.033  336.998  699.168  487.093  950.187  466.733   29.261   9.2081   33.358   8.5840 -4.096922 12.58863 
1 1 1    5  -13   14 o  163.719   10.961 22401.11  2891.36 22401.11  2891.36   0.0000   0.0000  163.719   10.961  ?   ?  0.000000 10.96132 
1 1 1    5  -13   15 o  266.770   16.443 61054.16  7073.68 61054.16  7073.68   0.0000   0.0000  266.770   16.443  ?   ?  0.000000 16.44275 
1 1 1    5  -13   16 o   79.271   6.1067  5154.60  778.423  6065.44  1042.18  4005.24  1170.71   85.766   7.5763   68.816   10.858 16.94990 13.23995 
1 1 1    5  -13   17 o   49.117   5.7372  1992.94  448.051  1843.18  560.006  2259.35  746.889   46.856   7.6383   51.647   9.2643 -4.790340 12.00713 
1 1 1    5  -13   19 o   59.450   6.4177  2925.46  608.480  2811.67  620.505  5776.51  3105.84   58.214   6.6997   78.263   22.980 -20.04878 23.93647 
1 1 1    5  -13   20 o   87.486   10.280  6469.54  1429.65  6261.14  1468.01 10301.53  6294.83   85.869   10.788   96.294   33.226 -10.42524 34.93346 
1 1 1    5  -13   21 o   30.361   11.082  651.725  709.230  708.013  1080.29  609.085  940.238   34.536   13.435   32.281   12.540 2.255116 18.37774 
1 1 1    5  -13   22 o   89.087   6.7539  6548.66  967.798  6688.61  1205.85  6295.32  1622.35   89.605   8.4025   85.702   12.011 3.902412 14.65861 
1 1 1    5  -12    0 o   90.717   4.1317  6682.60  607.402  6293.71  860.576  7068.65  857.425   87.719   6.0917   93.036   5.7147 -5.317230 8.352687 
1 1 1    5  -12    1 o  131.574   6.8291 14143.54  1451.09 16555.91  2043.61 11690.47  2060.78  141.987   8.9271  118.807   10.822 23.18060 14.02918 
1 1 1    5  -12    2 o  101.627   4.2737  8386.49  703.829  7974.26  995.693  8798.16  995.036   98.783   6.2522  103.821   5.9389 -5.038132 8.623280 
1 1 1    5  -12    3 o  119.903   5.5555 11690.75  1079.46 11688.96  1328.96 11694.23  1850.61  119.584   6.8869  119.109   9.6712 0.4743729 11.87268 
1 1 1    5  -12    4 o   73.702   4.4943  4428.00  534.218  5418.65  904.508  3897.32  662.019   81.258   6.9354   68.953   5.9840 12.30472 9.160112 
1 1 1    5  -12    5 o  115.317   6.9147 10874.78  1286.21  8291.09  1873.86 13176.46  1768.64   99.660   11.834  126.665   8.6685 -27.00482 14.66928 
1 1 1    5  -12    6 o  245.086   15.136 50230.72  5982.19 50230.72  5982.19   0.0000   0.0000  245.086   15.136  ?   ?  0.000000 15.13618 
1 1 1    5  -12    7 o  119.409   5.1417 11593.20  994.955 11843.46  1226.91 11112.49  1700.42  120.424   6.3090  116.135   9.1083 4.289047 11.07986 
1 1 1    5  -12    8 o  137.718   6.7335 15465.58  1502.75 14920.69  2112.71 16023.56  2137.93  134.462   9.7624  139.428   9.5190 -4.966141 13.63504 
1 1 1    5  -12    9 o  130.761   6.7246 13985.63  1420.14 14853.13  1996.58 13097.31  2020.40  134.220   9.2356  125.809   9.9922 8.410538 13.60661 
1 1 1    5  -12   11 o  189.731   12.266 30044.12  3751.24   0.0000   0.0000 30044.12  3751.24  ?   ?   189.731   12.266 0.000000 12.26619 
1 1 1    5  -12   12 o   58.528   5.4649  2814.26  512.331  2498.65  711.977  3153.18  737.804   54.599   8.3089   61.625   7.5456 -7.025833 11.22382 
1 1 1    5  -12   13 o  135.856   9.6252 15282.00  2105.36 15282.00  2105.36   0.0000   0.0000  135.856   9.6252  ?   ?  0.000000 9.625236 
1 1 1    5  -12   14 o   30.438   4.1987  767.477  201.595  352.196  228.301  2237.48  429.533   20.705   6.2671   52.160   5.1488 -31.45472 8.110914 
1 1 1    5  -12   15 o  252.342   10.684 52901.59  4369.02 52076.85  6156.17 53738.51  6201.51  246.635   15.481  250.672   15.340 -4.036865 21.79429 
1 1 1    5  -12   17 o  141.150   5.1963 16218.72  1188.59 16720.14  1633.14 15654.01  1733.16  143.035   7.0457  138.059   7.7784 4.975967 10.49500 
1 1 1    5  -12   18 o   64.526   5.4003  3415.16  559.492  2573.62  706.320  4832.54  916.657   55.462   8.0974   76.476   7.4927 -21.01466 11.03215 
1 1 1    5  -12   19 o  183.572   7.1811 27646.30  2136.26 26810.82  2376.95 31156.29  4871.99  180.464   8.1278  189.748   15.993 -9.283325 17.94019 
1 1 1    5  -12   20 o   62.865   10.965  3384.06  1076.43  3493.89  1164.04  2735.79  2828.04   63.684   11.711   59.126   22.032 4.558243 24.95142 
1 1 1    5  -12   21 f   88.788   9.5677  6638.71  1354.89   0.0000   0.0000  6638.71  1354.89  ?   ?    88.788   9.5677 0.000000 9.567717 
1 1 1    5  -12   22 o   98.015   6.5205  7923.21  1029.77  7869.43  1331.96  8003.12  1623.60   97.071   8.5548   97.191   10.474 -0.1203537 13.52359 
1 1 1    5  -12   23 o   59.076   6.9471  2904.07  652.371  1996.33  744.523  5905.20  1353.75   48.151   9.8729   83.583   10.207 -35.43228 14.20031 
1 1 1    5  -11    0 o  206.353   9.0397 34756.98  3022.90 36427.39  4268.17 33075.81  4281.90  210.172   12.590  200.035   13.285 10.13721 18.30256 
1 1 1    5  -11    1 o  191.530   5.7435 29808.31  1782.65 28915.41  2520.99 30701.29  2521.10  188.353   8.2593  194.116   8.0144 -5.762726 11.50855 
1 1 1    5  -11    2 o  104.363   4.2342  8838.46  716.099  8750.25  1016.22  8925.46  1009.25  103.581   6.0808  104.628   5.9773 -1.046844 8.526640 
1 1 1    5  -11    3 o  270.445   16.214 60774.54  7073.41 60774.54  7073.41   0.0000   0.0000  270.445   16.214  ?   ?  0.000000 16.21445 
1 1 1    5  -11    4 o  180.010   8.1862 26405.68  2388.01 26429.89  3406.91 26382.30  3348.17  179.171   11.800  179.056   11.601 0.1142883 16.54763 
1 1 1    5  -11    5 o  165.643   5.4188 22289.53  1454.57 22768.01  2066.40 21819.59  2047.86  167.199   7.6265  163.669   7.7211 3.529877 10.85256 
1 1 1    5  -11    6 o   70.395   6.1624  4060.07  695.912  3117.26  1070.08  4751.06  916.100   60.721   11.290   76.005   7.5372 -15.28381 13.57507 
1 1 1    5  -11   10 o  154.522   10.388 19709.77  2586.05 19709.77  2586.05   0.0000   0.0000  154.522   10.388  ?   ?  0.000000 10.38770 
1 1 1    5  -11   13 f  107.300   6.3066  9424.82  1091.79   0.0000   0.0000  9424.82  1091.79  ?   ?   107.300   6.3066 0.000000 6.306605 
1 1 1    5  -11   14 o   38.832   8.5864  1285.41  525.980  1285.41  525.980   0.0000   0.0000   38.832   8.5864  ?   ?  0.000000 8.586381 
1 1 1    5  -11   16 o   35.153   5.8610  1035.33  322.118  856.107  390.854  1414.80  568.723   31.677   7.6911   40.672   8.8780 -8.995062 11.74613 
1 1 1    5  -11   17 o  208.314   6.2625 35441.22  2114.09 33044.95  2934.37 38027.43  3048.45  200.292   9.0406  214.973   8.7506 -14.68082 12.58194 
1 1 1    5  -11   18 o  124.459   6.1426 12631.91  1238.90 14741.79  2080.19 11472.16  1542.26  133.485   9.6823  118.058   8.1105 15.42667 12.63040 
1 1 1    5  -11   19 o   40.856   7.3479  1407.23  468.600  1407.23  468.600   0.0000   0.0000   40.856   7.3479  ?   ?  0.000000 7.347904 
1 1 1    5  -11   21 o   59.205   6.5676  2905.80  619.506  2985.32  752.948  2739.15  1089.97   59.708   7.9814   56.035   12.337 3.673317 14.69387 
1 1 1    5  -11   22 o  131.522   10.814 14662.34  2284.39   0.0000   0.0000 14662.34  2284.39  ?   ?   131.522   10.814 0.000000 10.81383 
1 1 1    5  -11   23 o   28.711   8.1948  697.761  400.086 -317.0454  1322.57  799.982  419.753   30.488   13.505   30.607   8.2678 -0.1195469 15.83504 
1 1 1    5  -10    0 o  375.712   10.630 115286.20  6472.28 115410.50  9153.19 115161.90  9153.20  374.420   15.085  374.010   15.102 0.4099426 21.34570 
1 1 1    5  -10    1 o  406.289   16.198 136148.50 10664.49   0.0000   0.0000 136148.50 10664.49  ?   ?   406.289   16.198 0.000000 16.19752 
1 1 1    5  -10    2 o  362.817   14.647 108196.10  8611.97 106648.80 12185.44 109740.30 12172.90  356.901   21.163  362.237   20.825 -5.335175 29.69075 
1 1 1    5  -10    3 o   37.306   9.7032  1176.76  592.150   0.0000   0.0000  1176.76  592.150  ?   ?    37.306   9.7032 0.000000 9.703200 
1 1 1    5  -10    4 o  142.573   4.9929 16497.82  1153.59 16521.13  1642.52 16475.13  1620.54  142.551   7.1102  142.359   7.0246 0.1927795 9.994994 
1 1 1    5  -10    5 o  235.719   10.029 45331.35  3831.10 49068.17  5415.58 41587.88  5420.40  244.139   13.744  224.354   14.995 19.78525 20.34107 
1 1 1    5  -10    6 o  382.486   22.241 123079.60 13726.20 123079.60 13726.20   0.0000   0.0000  382.486   22.241  ?   ?  0.000000 22.24120 
1 1 1    5  -10    7 f  227.769   13.898 42804.65  5105.25   0.0000   0.0000 42804.65  5105.25  ?   ?   227.769   13.898 0.000000 13.89791 
1 1 1    5  -10    8 o  271.246   10.835 60204.89  4762.76 66548.20  6752.08 53923.30  6719.15  283.637   14.741  254.621   16.371 29.01538 22.02941 
1 1 1    5  -10    9 o  237.904   10.035 46299.70  3868.95 46280.04  5463.00 46319.50  5480.09  236.282   14.335  236.368   14.375 -0.8634949E-01 20.30124 
1 1 1    5  -10   11 o  271.588   9.3703 60406.46  4124.00 61296.52  5047.97 58620.24  7151.14  272.881   11.415  263.978   16.804 8.903351 20.31474 
1 1 1    5  -10   12 o  230.465   10.012 43643.11  3739.25 45315.14  5267.03 41944.06  5309.42  232.903   14.020  223.694   14.729 9.209351 20.33511 
1 1 1    5  -10   14 o   35.883   7.7058  1093.58  434.708   0.0000   0.0000  1093.58  434.708  ?   ?    35.883   7.7058 0.000000 7.705777 
1 1 1    5  -10   15 o  134.295   9.5614 14921.20  2067.26 14921.20  2067.26   0.0000   0.0000  134.295   9.5614  ?   ?  0.000000 9.561427 
1 1 1    5  -10   16 o   52.617   7.0816  2305.04  588.491  2305.04  588.491   0.0000   0.0000   52.617   7.0816  ?   ?  0.000000 7.081624 
1 1 1    5  -10   17 o   72.715   5.8344  4343.39  681.719  4286.54  962.345  4400.66  965.857   71.704   8.4438   72.686   8.3516 -0.9821854 11.87627 
1 1 1    5  -10   18 o   52.491   5.1447  2265.01  432.005   0.0000   0.0000  2265.01  432.005  ?   ?    52.491   5.1447 0.000000 5.144748 
1 1 1    5  -10   19 o  149.625   10.336 18553.78  2490.77   0.0000   0.0000 18553.78  2490.77  ?   ?   149.625   10.336 0.000000 10.33581 
1 1 1    5  -10   20 o   40.117   5.8639  1340.97  369.961  1596.43  1036.36  1303.67  396.056   43.442   13.392   39.439   6.4175 4.003201 14.85064 
1 1 1    5  -10   21 o   80.574   4.3903  5301.22  571.093  5263.20  823.822  5336.40  792.390   79.937   6.4136   80.553   6.1158 -0.6164322 8.862160 
1 1 1    5  -10   22 o   47.103   12.842  1947.41  1007.22   0.0000   0.0000  1947.41  1007.22  ?   ?    47.103   12.842 0.000000 12.84224 
1 1 1    5  -10   23 o  131.681   7.5183 14359.55  1597.70 13400.33  2444.40 15074.99  2111.07  125.007   12.223  133.943   9.7937 -8.936172 15.66261 
1 1 1    5  -10   24 o  128.524   4.8445 13474.57  1008.99 13617.48  1451.97 13341.11  1403.15  128.555   6.9960  127.291   6.8271 1.264046 9.775158 
1 1 1    5   -9    0 o  221.335   6.5950 39798.65  2365.48 39592.67  3344.57 40004.80  3346.01  220.467   9.3614  221.617   9.3168 -1.149994 13.20751 
1 1 1    5   -9    1 o  332.511   13.300 90524.81  7166.67 95429.78 10140.23 85629.56 10130.17  339.283   18.513  320.908   19.573 18.37515 26.94138 
1 1 1    5   -9    2 o  115.068   6.2395 10784.28  1159.13 10385.88  1646.94 11175.34  1631.69  112.581   9.1052  116.866   8.6777 -4.284592 12.57808 
1 1 1    5   -9    3 o  398.864   12.891 130150.60  8332.15 134952.91 14437.55 127752.40 10202.70  401.807   22.260  394.165   15.973 7.642303 27.39751 
1 1 1    5   -9    4 o  347.828   20.172 100657.80 11321.35   0.0000   0.0000 100657.80 11321.35  ?   ?   347.828   20.172 0.000000 20.17188 
1 1 1    5   -9    5 o  185.658   11.838 28270.06  3543.02   0.0000   0.0000 28270.06  3543.02  ?   ?   185.658   11.838 0.000000 11.83784 
1 1 1    5   -9    6 o  251.003   10.679 51400.57  4343.66 47630.14  6153.40 55145.31  6132.39  240.122   15.904  258.799   14.683 -18.67708 21.64489 
1 1 1    5   -9   11 o  232.618   14.291 44909.46  5361.03   0.0000   0.0000 44909.46  5361.03  ?   ?   232.618   14.291 0.000000 14.29078 
1 1 1    5   -9   12 o  137.552   10.021 15591.23  2218.27   0.0000   0.0000 15591.23  2218.27  ?   ?   137.552   10.021 0.000000 10.02051 
1 1 1    5   -9   13 o  119.425   6.8882 11670.09  1327.41 13174.88  1819.95  9959.66  1940.32  126.512   8.9346  109.406   11.098 17.10540 14.24717 
1 1 1    5   -9   14 o  188.627   8.4385 29155.59  2579.46 29096.40  3652.94 29214.45  3642.88  186.963   12.122  187.368   12.062 -0.4045868 17.10056 
1 1 1    5   -9   15 f  281.811   17.194 67806.55  7814.55   0.0000   0.0000 67806.55  7814.55  ?   ?   281.811   17.194 0.000000 17.19381 
1 1 1    5   -9   16 o   75.259   7.4699  4679.66  898.990  4679.66  898.990   0.0000   0.0000   75.259   7.4699  ?   ?  0.000000 7.469947 
1 1 1    5   -9   17 o  176.488   7.6381 25542.28  2184.53 25542.28  2184.53   0.0000   0.0000  176.488   7.6381  ?   ?  0.000000 7.638121 
1 1 1    5   -9   18 o  201.087   7.1456 33124.87  2328.50 32033.23  2858.96 35275.79  4013.10  197.136   8.9492  205.098   12.128 -7.961716 15.07261 
1 1 1    5   -9   19 o  212.083   9.6858 37047.79  3328.89 32872.87  4742.08 41103.99  4674.17  197.071   14.960  221.566   13.076 -24.49432 19.86946 
1 1 1    5   -9   20 o  116.260   9.0352 11182.87  1688.88   0.0000   0.0000 11182.87  1688.88  ?   ?   116.260   9.0352 0.000000 9.035222 
1 1 1    5   -9   22 o   59.159   9.1215  2960.20  846.365  3346.41  1255.09  2638.11  1146.19   61.877   12.933   54.805   13.086 7.072403 18.39884 
1 1 1    5   -9   23 o   45.760   6.7519  1758.98  485.653  1570.91  1220.34  1794.37  529.379   43.329   14.636   46.088   7.3336 -2.759327 16.37070 
1 1 1    5   -9   24 o   84.658   5.4500  5880.96  743.709  5008.86  965.909  7150.74  1165.51   77.573   7.7889   92.806   7.8226 -15.23358 11.03904 
1 1 1    5   -8    0 o  235.125   9.3312 45009.29  3555.45 53151.18  5036.75 36922.67  5019.62  255.079   12.185  211.715   14.722 43.36426 19.11056 
1 1 1    5   -8    1 o  201.464   6.2517 32956.23  2041.05 32671.62  2885.90 33241.05  2887.06  200.376   8.8875  202.122   8.8143 -1.745697 12.51717 
1 1 1    5   -8    2 o  245.608   7.2815 49016.41  2898.15 48872.30  4098.25 49160.57  4098.95  244.897   10.327  245.622   10.298 -0.7250519 14.58379 
1 1 1    5   -8    3 f  264.150   10.975 56897.76  4698.03 59394.71  6641.98 54397.73  6646.06  268.656   15.320  256.877   16.046 11.77991 22.18469 
1 1 1    5   -8    4 o  178.951   11.410 26230.54  3291.63 26230.54  3291.63   0.0000   0.0000  178.951   11.410  ?   ?  0.000000 11.41009 
1 1 1    5   -8   11 o  130.333   6.8376 13855.46  1439.12 14764.29  2005.16 12890.02  2066.67  134.188   9.2780  125.162   10.280 9.026077 13.84784 
1 1 1    5   -8   12 o   56.378   7.4305  2633.81  662.322  2633.81  662.322   0.0000   0.0000   56.378   7.4305  ?   ?  0.000000 7.430467 
1 1 1    5   -8   13 o  229.171   7.8179 42865.95  2903.39 46482.20  5043.74 41073.79  3550.68  236.710   13.201  223.868   9.7873 12.84180 16.43361 
1 1 1    5   -8   14 o  296.158   9.9770 72080.41  4788.28 72971.29  8310.04 71637.61  5858.61  293.234   17.569  294.181   12.289 -0.9464111 21.44019 
1 1 1    5   -8   15 f  228.507   14.134 43842.75  5208.32 43842.75  5208.32   0.0000   0.0000  228.507   14.134  ?   ?  0.000000 14.13447 
1 1 1    5   -8   16 o  343.765   20.977 103348.20 11630.00   0.0000   0.0000 103348.20 11630.00  ?   ?   343.765   20.977 0.000000 20.97709 
1 1 1    5   -8   17 o   25.072   7.2444  525.365  310.886  525.365  310.886   0.0000   0.0000   25.072   7.2444  ?   ?  0.000000 7.244353 
1 1 1    5   -8   18 o   65.427   8.9716  3591.79  926.178  3591.79  926.178   0.0000   0.0000   65.427   8.9716  ?   ?  0.000000 8.971620 
1 1 1    5   -8   19 o  178.660   6.8055 26098.42  1970.35 25136.95  3464.55 26558.07  2395.46  173.118   12.432  179.854   8.2189 -6.736023 14.90337 
1 1 1    5   -8   20 o   62.788   9.3248  3309.64  919.984   0.0000   0.0000  3309.64  919.984  ?   ?    62.788   9.3248 0.000000 9.324845 
1 1 1    5   -8   21 o   42.273   7.9749  1515.59  526.277  1515.59  526.277   0.0000   0.0000   42.273   7.9749  ?   ?  0.000000 7.974850 
1 1 1    5   -8   22 o   92.190   9.0849  7093.72  1339.60   0.0000   0.0000  7093.72  1339.60  ?   ?    92.190   9.0849 0.000000 9.084860 
1 1 1    5   -8   23 o  144.217   10.760 17578.66  2496.52   0.0000   0.0000 17578.66  2496.52  ?   ?   144.217   10.760 0.000000 10.75968 
1 1 1    5   -7    0 o  271.396   11.100 60092.92  4881.77   0.0000   0.0000 60092.92  4881.77  ?   ?   271.396   11.100 0.000000 11.09986 
1 1 1    5   -7    1 o  222.871   6.6420 40345.83  2398.89 41578.49  3392.89 39113.68  3392.19  225.988   9.2647  219.154   9.5515 6.833527 13.30661 
1 1 1    5   -7    2 o  175.440   7.9079 25024.39  2248.26 25544.32  3175.59 24501.88  3183.46  176.611   11.153  172.909   11.426 3.702316 15.96656 
1 1 1    5   -7    3 o  104.152   5.3709  8826.26  903.419  6969.08  1269.73 10730.39  1285.68   92.165   8.6007  114.723   6.9483 -22.55815 11.05670 
1 1 1    5   -7   10 o  547.852   32.136 259618.59 28406.06 259618.59 28406.06   0.0000   0.0000  547.852   32.136  ?   ?  0.000000 32.13637 
1 1 1    5   -7   11 f  324.208   12.486 86115.30  6559.79 97722.41  9285.99 74553.35  9267.91  343.891   16.663  298.839   19.240 45.05194 25.45243 
1 1 1    5   -7   12 o  110.848   6.3250 10022.85  1131.46  7879.12  1610.05 12114.52  1590.38   97.627   10.334  121.661   8.1131 -24.03392 13.13819 
1 1 1    5   -7   13 o   89.049   4.2843  6437.71  618.248  5441.83  1059.70  6951.60  761.229   81.267   8.1566   92.358   5.1059 -11.09077 9.622961 
1 1 1    5   -7   14 o  124.505   6.4312 12660.05  1293.15 12869.30  1819.28 12446.37  1838.45  125.058   9.0379  122.920   9.2982 2.138145 12.96683 
1 1 1    5   -7   15 o   79.622   5.2291  5180.20  670.961  4685.67  931.216  5714.12  967.593   75.315   7.7399   83.337   7.2365 -8.022141 10.59593 
1 1 1    5   -7   16 o  134.606   6.9130 14838.66  1502.85 16635.06  2115.03 13006.75  2135.83  141.964   9.2439  125.069   10.639 16.89486 14.09401 
1 1 1    5   -7   17 f  144.237   10.066 17244.93  2337.97   0.0000   0.0000 17244.93  2337.97  ?   ?   144.237   10.066 0.000000 10.06555 
1 1 1    5   -7   18 f  109.011   8.6601  9838.87  1517.24   0.0000   0.0000  9838.87  1517.24  ?   ?   109.011   8.6601 0.000000 8.660105 
1 1 1    5   -7   19 o   29.480   6.7625  739.212  316.191  739.212  316.191   0.0000   0.0000   29.480   6.7625  ?   ?  0.000000 6.762460 
1 1 1    5   -7   20 f   9.9558   4.8031 -365.4883  232.313 -365.4883  232.313   0.0000   0.0000   9.9558   4.8031  ?   ?  0.000000 4.803129 
1 1 1    5   -7   21 o  122.030   4.7352 12121.97  936.388 12462.36  1345.11 11801.91  1304.33  123.256   6.7602  119.940   6.7380 3.315521 9.544651 
1 1 1    5   -7   22 o   98.187   4.5000  7853.22  716.016  7710.31  1036.25  7983.79  990.501   96.767   6.6485   98.570   6.2330 -1.803223 9.113319 
1 1 1    5   -7   23 o  199.123   8.7436 32861.20  2821.41 36612.26  4151.48 29641.64  3846.13  207.531   12.401  186.370   12.813 21.16077 17.83108 
1 1 1    5   -7   24 o   80.144   5.6454  5287.74  728.516  5983.96  1680.38  5126.58  808.444   82.717   12.962   78.732   6.3916 3.985306 14.45193 
1 1 1    5   -7   25 o  135.406   5.7438 15005.43  1260.36 13825.83  2098.42 15671.13  1576.38  128.250   10.180  137.847   7.0807 -9.597626 12.40066 
1 1 1    5   -6    0 o  174.533   7.8096 24786.88  2208.83 23857.94  3120.08 25720.21  3127.44  170.461   11.360  177.097   10.951 -6.635452 15.77901 
1 1 1    5   -6    1 o  339.330   13.733 94522.50  7551.82 96663.61 10678.43 92380.23 10681.33  340.439   19.436  332.553   19.912 7.885193 27.82545 
1 1 1    5   -6    2 o  360.152   10.160 105826.80  5929.54 107210.20  8385.40 104443.20  8385.87  361.274   14.323  356.516   14.515 4.757904 20.39182 
1 1 1    5   -6    3 o   71.493   4.9728  4167.88  572.539  3920.80  807.559  4417.60  811.844   69.061   7.3277   73.406   6.9059 -4.344803 10.06908 
1 1 1    5   -6    9 o  114.055   8.5869 10641.40  1575.46   0.0000   0.0000 10641.40  1575.46  ?   ?   114.055   8.5869 0.000000 8.586881 
1 1 1    5   -6   10 o  241.096   14.511 47836.32  5643.17 47836.32  5643.17   0.0000   0.0000  241.096   14.511  ?   ?  0.000000 14.51127 
1 1 1    5   -6   11 o  273.674   16.195 61912.48  7150.66   0.0000   0.0000 61912.48  7150.66  ?   ?   273.674   16.195 0.000000 16.19546 
1 1 1    5   -6   12 o  104.847   4.8264  8922.98  820.038  8753.46  1432.87  9005.55  999.997  103.289   8.6398  105.121   5.8940 -1.831848 10.45871 
1 1 1    5   -6   13 o  254.136   7.5138 52613.02  3094.46 49658.48  4376.58 55566.61  4375.87  246.152   10.972  260.543   10.364 -14.39102 15.09281 
1 1 1    5   -6   14 o   86.483   5.5547  6106.80  774.353  6342.54  1081.42  5858.75  1109.31   87.845   7.6737   84.310   8.2241 3.535263 11.24812 
1 1 1    5   -6   15 o  107.033   4.2452  9306.46  736.333  9337.62  1044.00  9275.61  1038.69  106.902   6.0512  106.547   6.0406 0.3553085 8.550196 
1 1 1    5   -6   16 o  215.018   7.5280 37814.95  2623.06 37369.68  4532.49 38039.17  3216.41  211.275   13.306  215.149   9.2252 -3.873489 16.19141 
1 1 1    5   -6   17 o   56.903   5.6880  2664.55  517.481  1573.59  766.302  3579.12  701.626   42.808   10.990   65.874   6.6642 -23.06582 12.85277 
1 1 1    5   -6   18 o  233.526   10.104 45101.36  3823.55   0.0000   0.0000 45101.36  3823.55  ?   ?   233.526   10.104 0.000000 10.10359 
1 1 1    5   -6   19 o   56.283   8.8027  2670.58  776.572   0.0000   0.0000  2670.58  776.572  ?   ?    56.283   8.8027 0.000000 8.802667 
1 1 1    5   -6   20 o   18.153   7.1375  154.783  307.568  154.783  307.568   0.0000   0.0000   18.153   7.1375  ?   ?  0.000000 7.137462 
1 1 1    5   -6   21 o   86.285   6.5516  6117.01  909.253  6089.53  1518.62  6132.37  1135.22   84.952   11.312   86.051   8.2416 -1.099442 13.99620 
1 1 1    5   -6   22 o  234.584   9.9144 45762.88  3768.97 45762.88  3768.97   0.0000   0.0000  234.584   9.9144  ?   ?  0.000000 9.914425 
1 1 1    5   -6   23 o   85.675   6.2423  6044.68  860.715  7714.31  1476.94  5186.01  1059.16   95.864   9.6377   78.785   8.4266 17.07940 12.80208 
1 1 1    5   -6   24 o   93.853   5.2388  7231.66  793.602  7842.94  1045.23  6399.63  1219.45   97.368   6.6644   87.243   8.7430 10.12441 10.99336 
1 1 1    5   -6   25 o  121.053   7.1570 12100.75  1397.75 12727.89  1908.88 11375.81  2052.34  123.239   9.6348  115.856   11.066 7.382866 14.67256 
1 1 1    5   -5    0 o  107.358   4.7146  9358.44  820.234  8587.45  1418.18  9745.98  1005.47  102.232   8.6412  109.359   5.6932 -7.126785 10.34811 
1 1 1    5   -5    1 o  280.958   11.643 64770.01  5301.28 73634.31  7496.46 55902.48  7497.82  297.716   15.592  258.200   18.033 39.51553 23.83893 
1 1 1    5   -5    2 o  217.817   7.3832 38628.57  2606.09 42321.42  4514.00 36782.28  3191.76  226.693   12.334  212.252   9.2795 14.44115 15.43492 
1 1 1    5   -5    3 o  108.586   4.5741  9570.05  804.883  8184.34  1392.54 10265.24  986.328   99.824   8.6951  112.423   5.4139 -12.59819 10.24280 
1 1 1    5   -5    8 o  109.145   5.8927  9697.02  1038.38  5449.81  1468.48 13944.37  1468.51   80.952   11.519  130.845   6.9506 -49.89352 13.45350 
1 1 1    5   -5    9 o  349.768   13.751 100093.30  7794.07 107797.60 11026.80 92401.03 11018.16  360.961   18.917  333.515   20.485 27.44592 27.88360 
1 1 1    5   -5   10 o  365.064   14.802 109279.80  8757.04 102226.40 12387.82 116325.30 12380.84  349.977   21.953  374.099   20.500 -24.12189 30.03707 
1 1 1    5   -5   11 o  278.934   11.676 63561.27  5277.94 51374.86  7466.59 75731.60  7461.67  248.542   18.675  303.619   15.165 -55.07724 24.05680 
1 1 1    5   -5   12 o  139.221   4.7617 15729.71  1074.29 15494.62  1520.63 15963.97  1517.91  138.064   6.7965  140.146   6.6836 -2.082840 9.532208 
1 1 1    5   -5   13 o   82.261   5.4398  5520.96  721.058  5597.82  1011.39  5441.52  1028.28   82.560   7.6463   81.351   7.8995 1.208603 10.99404 
1 1 1    5   -5   14 o  182.718   6.7281 27185.03  1992.17 25419.53  3462.83 28058.44  2435.59  175.278   12.269  185.424   8.1055 -10.14594 14.70437 
1 1 1    5   -5   15 o   77.151   3.9038  4845.14  486.487  4851.35  691.198  4839.05  684.839   77.017   5.5758   76.924   5.5307 0.9262085E-01 7.853518 
1 1 1    5   -5   16 o  103.112   6.0528  8695.41  1006.96  8368.30  1449.53  9000.50  1399.88  100.584   8.9875  104.485   8.3370 -3.901566 12.25895 
1 1 1    5   -5   17 o   93.073   4.9034  7068.23  736.967  6377.08  1299.01  7396.27  894.932   87.579   9.2949   95.080   5.8365 -7.500511 10.97541 
1 1 1    5   -5   18 o   90.002   4.0927  6585.09  596.915  6793.15  853.758  6386.13  834.889   91.078   5.8148   88.287   5.8689 2.790863 8.261738 
1 1 1    5   -5   19 f  186.960   12.330 29424.28  3714.64   0.0000   0.0000 29424.28  3714.64  ?   ?   186.960   12.330 0.000000 12.32985 
1 1 1    5   -5   20 o   36.275   6.9967  1112.13  396.391   0.0000   0.0000  1112.13  396.391  ?   ?    36.275   6.9967 0.000000 6.996681 
1 1 1    5   -5   21 o  101.011   10.907  8543.63  1756.97  8543.63  1756.97   0.0000   0.0000  101.011   10.907  ?   ?  0.000000 10.90660 
1 1 1    5   -5   22 o  196.656   9.0780 32021.74  2893.03 31648.53  4178.14 32365.49  4009.78  192.645   13.468  195.335   12.737 -2.689346 18.53712 
1 1 1    5   -5   23 o  155.305   5.2578 19695.34  1323.27 20365.74  1893.25 19055.04  1850.27  157.324   7.4261  152.152   7.5041 5.171265 10.55737 
1 1 1    5   -5   24 o  119.242   6.6482 11749.64  1279.56 10702.71  1726.67 13024.90  1905.68  112.625   9.5506  124.323   9.5315 -11.69793 13.49311 
1 1 1    5   -5   25 o  108.259   5.0853  9573.68  892.148 10336.06  1330.97  8951.66  1202.21  111.754   7.3910  104.033   7.1749 7.721733 10.30082 
1 1 1    5   -4    0 o  227.460   13.958 43018.73  5120.00   0.0000   0.0000 43018.73  5120.00  ?   ?   227.460   13.958 0.000000 13.95769 
1 1 1    5   -4    1 o  281.496   11.644 65202.48  5311.77 65833.42  7510.74 64571.12  7513.22  280.201   16.615  277.393   16.793 2.808197 23.62326 
1 1 1    5   -4    2 f   89.013   4.3533  6433.28  627.961  6208.70  767.932  6886.56  1090.97   87.225   5.4604   91.622   7.4113 -4.397079 9.205561 
1 1 1    5   -4    3 o  193.784   5.6481 30525.71  1773.68 33824.98  2510.72 27238.78  2506.02  203.721   7.6051  182.687   8.4649 21.03366 11.37946 
1 1 1    5   -4    4 o  205.310   8.9202 34396.92  2967.84 31576.72  4197.74 37215.54  4196.58  195.434   13.334  212.560   12.235 -17.12637 18.09656 
1 1 1    5   -4    7 o  332.238   19.266 91477.06 10328.22 91477.06 10328.22   0.0000   0.0000  332.238   19.266  ?   ?  0.000000 19.26586 
1 1 1    5   -4    9 o  169.400   7.6540 23320.07  2101.16 23731.87  2974.45 22909.89  2968.53  170.300   10.834  167.285   11.012 3.014755 15.44810 
1 1 1    5   -4   10 o  344.584   13.937 97206.52  7782.36 94059.56 11009.03 100349.90 11002.82  336.466   20.286  347.855   19.598 -11.38852 28.20647 
1 1 1    5   -4   11 o  179.018   5.3445 26010.01  1550.46 25391.29  2191.54 26630.00  2193.81  176.722   7.6525  180.995   7.4796 -4.273071 10.70066 
1 1 1    5   -4   12 o  239.526   9.8733 46787.11  3832.41 43012.93  5411.21 50585.51  5428.53  228.319   14.703  247.999   13.559 -19.67950 20.00068 
1 1 1    5   -4   13 o   90.511   3.9682  6646.53  582.037  6000.59  821.758  7296.79  824.499   85.727   5.9521   94.631   5.3989 -8.903625 8.035895 
1 1 1    5   -4   14 o  135.684   4.8174 14953.16  1059.26 14744.65  1498.32 15161.51  1497.71  134.389   6.9032  136.465   6.7725 -2.075790 9.670662 
1 1 1    5   -4   15 o  198.060   7.2241 32001.46  2318.66 30976.88  2842.18 34040.22  4009.24  194.497   9.0174  202.635   12.267 -8.138947 15.22485 
1 1 1    5   -4   16 o   55.449   5.5542  2528.15  492.367  1899.89  735.635  3038.00  662.689   47.194   9.9331   60.625   6.8664 -13.43121 12.07532 
1 1 1    5   -4   17 o   43.628   4.8842  1567.90  339.389  1652.42  399.273  1347.81  644.301   44.685   5.6394   39.673   10.019 5.012478 11.49730 
1 1 1    5   -4   18 o   34.975   10.049  1034.43  599.723   0.0000   0.0000  1034.43  599.723  ?   ?    34.975   10.049 0.000000 10.04907 
1 1 1    5   -4   19 o   71.822   5.6452  4235.82  651.749  4084.37  870.075  4429.45  983.788   70.096   7.7915   72.865   8.4908 -2.769768 11.52392 
1 1 1    5   -4   20 o  181.072   8.4252 26954.69  2472.23   0.0000   0.0000 26954.69  2472.23  ?   ?   181.072   8.4252 0.000000 8.425231 
1 1 1    5   -4   21 o  120.671   9.4042 12063.81  1824.48   0.0000   0.0000 12063.81  1824.48  ?   ?   120.671   9.4042 0.000000 9.404193 
1 1 1    5   -4   22 o   68.346   11.351  4007.25  1213.09  4007.25  1213.09   0.0000   0.0000   68.346   11.351  ?   ?  0.000000 11.35107 
1 1 1    5   -4   23 f  243.878   15.514 51640.25  6099.38 51640.25  6099.38   0.0000   0.0000  243.878   15.514  ?   ?  0.000000 15.51388 
1 1 1    5   -4   24 o  287.127   12.322 70757.59  5733.40 68243.04  8061.10 73331.84  8156.23  272.452   18.365  283.372   17.853 -10.92044 25.61227 
1 1 1    5   -4   25 o  151.900   5.3311 18867.46  1312.30 18990.98  1888.04 18752.00  1825.30  151.458   7.7180  150.775   7.4705 0.6833801 10.74129 
1 1 1    5   -3    2 o  144.785   5.5139 17046.81  1293.73 18127.37  2242.55 16507.79  1583.87  148.514   9.3659  142.336   6.8667 6.177979 11.61339 
1 1 1    5   -3    3 o  163.457   7.4784 21787.87  1980.92 20882.37  2800.07 22695.15  2802.83  159.089   10.927  166.000   10.473 -6.910797 15.13558 
1 1 1    5   -3    4 o  376.477   12.345 116645.80  7531.37 115567.60  9224.26 118801.60 13044.02  373.218   15.251  373.467   21.646 -0.2483826 26.47906 
1 1 1    5   -3    5 o  366.600   14.567 110905.60  8653.94 103246.70 12234.42 118574.80 12242.63  349.275   21.723  375.456   20.196 -26.18082 29.66051 
1 1 1    5   -3    6 o  545.983   17.409 246649.70 15403.30 258311.41 26676.63 240817.09 18866.05  546.773   30.224  536.417   21.703 10.35529 37.20938 
1 1 1    5   -3    7 o  288.654   8.2084 67769.70  3839.67 72023.61  5431.00 63518.57  5429.22  297.073   11.281  278.848   12.015 18.22507 16.48095 
1 1 1    5   -3    8 o  249.033   10.370 50520.63  4185.14 50587.13  5920.93 50454.23  5916.43  248.085   14.795  247.755   14.804 0.3290558 20.92945 
1 1 1    5   -3    9 o  112.879   4.7394 10335.63  866.938 10076.07  1497.19 10466.55  1063.34  111.008   8.3846  113.412   5.8052 -2.404198 10.19815 
1 1 1    5   -3   10 o  364.149   10.308 108045.80  6083.12 106073.50  8602.85 110018.10  8602.80  359.762   14.756  366.466   14.486 -6.703400 20.67820 
1 1 1    5   -3   11 o  185.955   8.2521 28127.22  2486.74 27461.69  3506.74 28800.43  3526.90  182.985   11.890  187.452   11.668 -4.466766 16.65920 
1 1 1    5   -3   12 o  185.086   5.8701 27818.94  1760.67 26156.39  2487.75 29487.42  2492.18  179.244   8.5645  190.366   8.0786 -11.12119 11.77349 
1 1 1    5   -3   13 o  297.058   8.6194 71924.19  4149.30 69499.60  5867.10 74350.24  5868.88  291.081   12.438  301.188   12.024 -10.10672 17.30004 
1 1 1    5   -3   14 o  373.189   12.356 114612.30  7472.37 111358.50  9152.74 121115.50 12939.73  366.284   15.420  377.473   21.240 -11.18945 26.24692 
1 1 1    5   -3   15 o  146.048   7.1104 17395.57  1682.84 16972.65  2395.21 17807.84  2364.88  143.379   10.379  146.980   9.9880 -3.600998 14.40423 
1 1 1    5   -3   16 o  156.565   5.2819 19950.19  1340.11 19539.20  1895.40 20361.01  1895.01  154.584   7.5663  157.831   7.4091 -3.246780 10.58973 
1 1 1    5   -3   17 o   47.937   5.9572  1902.09  452.794  2164.43  595.466  1542.46  697.194   50.912   7.4367   42.401   10.258 8.511551 12.67021 
1 1 1    5   -3   18 o   90.998   4.1755  6732.71  615.749  6853.57  882.234  6617.92  859.800   91.455   5.9858   89.870   5.9372 1.584778 8.430930 
1 1 1    5   -3   19 f  117.024   4.5143 11149.17  856.094 11346.22  1220.05 10958.04  1201.56  117.597   6.4265  115.558   6.4420 2.038940 9.099392 
1 1 1    5   -3   20 o  102.756   6.3847  8661.45  1057.91  8661.45  1057.91   0.0000   0.0000  102.756   6.3847  ?   ?  0.000000 6.384702 
1 1 1    5   -3   21 o  132.520   9.8831 14571.47  2107.14   0.0000   0.0000 14571.47  2107.14  ?   ?   132.520   9.8831 0.000000 9.883104 
1 1 1    5   -3   22 o   94.781   9.7848  7540.82  1481.28   0.0000   0.0000  7540.82  1481.28  ?   ?    94.781   9.7848 0.000000 9.784839 
1 1 1    5   -3   23 o   41.835   9.3676  1508.99  619.268  1508.99  619.268   0.0000   0.0000   41.835   9.3676  ?   ?  0.000000 9.367617 
1 1 1    5   -3   24 o  240.261   8.3558 48081.38  3253.30 48421.51  4009.03 47425.45  5567.29  239.389   10.334  231.468   14.922 7.921127 18.15079 
1 1 1    5   -3   25 o  188.534   7.3301 29314.95  2239.53 30190.91  2742.51 27561.75  3879.93  190.549   8.8815  178.686   13.499 11.86272 16.15845 
1 1 1    5   -2    0 o  104.203   8.3235  8925.48  1393.80   0.0000   0.0000  8925.48  1393.80  ?   ?   104.203   8.3235 0.000000 8.323450 
1 1 1    5   -2    2 f  261.969   10.831 56401.21  4598.05 56401.21  4598.05   0.0000   0.0000  261.969   10.831  ?   ?  0.000000 10.83098 
1 1 1    5   -2    3 o   85.750   4.3706  5986.88  605.332  6065.12  1045.22  5947.39  742.532   85.898   7.5868   85.358   5.3958 0.5392075 9.309894 
1 1 1    5   -2    4 o  209.953   6.3372 35876.50  2156.14 35874.43  3048.39 35878.56  3050.10  209.478   8.9800  209.489   8.9846 -0.1109314E-01 12.70286 
1 1 1    5   -2    5 o  237.646   10.027 46202.13  3861.65 46202.13  3861.65   0.0000   0.0000  237.646   10.027  ?   ?  0.000000 10.02736 
1 1 1    5   -2    6 o  314.818   12.619 81274.75  6437.78 89013.99  9106.40 73542.28  9102.40  327.365   17.226  296.664   19.034 30.70047 25.67176 
1 1 1    5   -2    7 o  167.802   10.901 23071.94  2948.10   0.0000   0.0000 23071.94  2948.10  ?   ?   167.802   10.901 0.000000 10.90056 
1 1 1    5   -2    8 o  252.460   7.4405 51789.00  3044.04 53956.51  4306.08 49623.82  4303.77  257.353   10.325  246.747   10.763 10.60677 14.91492 
1 1 1    5   -2    9 f  345.449   11.094 97286.70  6210.41 95593.23 10756.27 98133.55  7606.33  339.696   19.623  346.430   13.549 -6.734070 23.84620 
1 1 1    5   -2   10 o  262.343   10.922 56115.58  4643.15 58590.02  6563.40 53636.59  6569.42  266.859   15.240  255.100   15.972 11.75931 22.07645 
1 1 1    5   -2   11 o  159.652   5.0819 20683.09  1314.80 20508.08  1857.52 20858.81  1861.29  158.857   7.2156  160.212   7.1690 -1.355682 10.17152 
1 1 1    5   -2   12 f  127.086   6.3400 13120.53  1305.70   0.0000   0.0000 13120.53  1305.70  ?   ?   127.086   6.3400 0.000000 6.340018 
1 1 1    5   -2   13 o  489.700   15.896 198233.30 12614.32 198427.20 15450.55 197845.59 21845.18  487.463   19.559  478.367   28.306 9.096436 34.40596 
1 1 1    5   -2   14 o   68.224   5.3755  3805.91  589.490  3458.77  853.218  4122.96  815.399   64.578   8.3485   70.782   7.2093 -6.204323 11.03047 
1 1 1    5   -2   15 o  192.443   6.0630 30151.77  1890.79 28852.55  2672.38 31454.08  2675.57  187.758   8.7830  196.120   8.4186 -8.361679 12.16608 
1 1 1    5   -2   16 o  233.897   10.126 45066.34  3838.00 47687.82  5417.13 42424.20  5438.43  238.411   14.084  224.279   15.051 14.13174 20.61248 
1 1 1    5   -2   17 f  140.273   5.6162 16035.43  1276.65 15738.66  1559.22 16639.04  2223.69  138.759   6.9341  141.755   9.7392 -2.995499 11.95552 
1 1 1    5   -2   18 o  193.025   7.0236 30491.09  2196.99 30376.16  3790.49 30549.23  2696.03  190.335   12.356  192.722   8.6325 -2.387024 15.07278 
1 1 1    5   -2   19 o   83.070   4.8853  5642.46  654.748  5239.40  817.193  6365.08  1094.21   79.778   6.3743   87.666   7.7831 -7.888397 10.06022 
1 1 1    5   -2   20 o   47.646   6.6183  1891.10  497.212  1806.46  847.226  1935.57  614.083   45.705   11.460   47.886   8.2087 -2.180996 14.09652 
1 1 1    5   -2   21 o  117.737   5.2026 11292.38  992.643 12937.29  1884.76 10660.98  1167.72  124.939   9.3774  114.078   6.3416 10.86049 11.32039 
1 1 1    5   -2   22 o   25.969   10.906  114.997  776.515   0.0000   0.0000  114.997  776.515  ?   ?    25.969   10.906 0.000000 10.90596 
1 1 1    5   -2   23 o   45.120   7.6188  1722.25  537.234   0.0000   0.0000  1722.25  537.234  ?   ?    45.120   7.6188 0.000000 7.618811 
1 1 1    5   -2   24 o  107.600   7.2143  9622.16  1250.67  9622.16  1250.67   0.0000   0.0000  107.600   7.2143  ?   ?  0.000000 7.214293 
1 1 1    5   -2   25 o   92.924   13.465  7552.00  1968.50  7552.00  1968.50   0.0000   0.0000   92.924   13.465  ?   ?  0.000000 13.46456 
1 1 1    5   -1    0 o  196.700   12.413 32022.61  3936.54   0.0000   0.0000 32022.61  3936.54  ?   ?   196.700   12.413 0.000000 12.41335 
1 1 1    5   -1    4 o  321.010   13.130 85141.22  6830.39 84834.18  9661.24 85448.05  9658.01  316.667   18.913  317.870   18.833 -1.203674 26.69068 
1 1 1    5   -1    5 o  244.857   14.816 49796.66  5851.24 49796.66  5851.24   0.0000   0.0000  244.857   14.816  ?   ?  0.000000 14.81592 
1 1 1    5   -1    6 f   52.901   3.3438  2278.56  285.180  2251.10  399.692  2307.04  407.019   52.449   4.7542   53.099   4.7814 -0.6498947 6.742762 
1 1 1    5   -1    7 o  452.481   14.543 168018.80 10663.82 171685.91 13062.44 160691.20 18464.69  456.018   17.676  435.615   26.280 20.40234 31.67127 
1 1 1    5   -1    8 o  112.572   6.0831 10317.37  1105.60 10013.08  1559.91 10624.52  1567.22  110.603   8.7752  113.979   8.5472 -3.375206 12.24986 
1 1 1    5   -1    9 o  318.933   18.567 84116.77  9554.53   0.0000   0.0000 84116.77  9554.53  ?   ?   318.933   18.567 0.000000 18.56680 
1 1 1    5   -1   10 o  449.845   17.791 166730.59 12969.34   0.0000   0.0000 166730.59 12969.34  ?   ?   449.845   17.791 0.000000 17.79093 
1 1 1    5   -1   11 o  369.646   10.390 111406.00  6223.54 111826.50  8801.41 110985.40  8801.43  369.190   14.711  367.781   14.768 1.408691 20.84461 
1 1 1    5   -1   12 o  162.292   7.2542 21415.82  1907.85 24189.60  2711.55 18696.38  2684.86  171.966   9.7705  150.896   11.057 21.06964 14.75498 
1 1 1    5   -1   13 o   50.022   7.9525  2087.72  623.068  2087.72  623.068   0.0000   0.0000   50.022   7.9525  ?   ?  0.000000 7.952544 
1 1 1    5   -1   14 o  170.005   5.5654 23495.82  1533.27 22944.61  2168.17 24047.24  2168.56  167.707   7.9779  171.716   7.7930 -4.009048 11.15248 
1 1 1    5   -1   15 o  156.318   10.741 20199.84  2704.32   0.0000   0.0000 20199.84  2704.32  ?   ?   156.318   10.741 0.000000 10.74080 
1 1 1    5   -1   16 o   66.455   4.6759  3609.11  500.347  3550.42  599.495  3743.85  908.340   65.776   5.6800   67.040   8.5561 -1.264206 10.26983 
1 1 1    5   -1   17 o  144.292   4.9588 16947.93  1159.52 16274.32  1638.60 17623.53  1641.01  140.857   7.2027  146.824   6.8969 -5.967010 9.972264 
1 1 1    5   -1   18 o   82.110   4.6881  5505.79  621.217  5550.24  774.944  5425.86  1039.13   82.264   5.8512   80.901   8.0323 1.363167 9.937501 
1 1 1    5   -1   19 o  106.908   6.3632  9386.17  1097.43  9203.98  1608.55  9544.81  1501.02  104.989   9.5591  107.193   8.7165 -2.203377 12.93651 
1 1 1    5   -1   20 f  124.402   4.9056 12603.25  988.953 12096.60  1401.46 13105.77  1395.74  121.326   7.1598  126.378   6.8407 -5.051888 9.902396 
1 1 1    5   -1   22 o   39.907   5.6757  1328.14  356.705  1302.60  525.483  1349.97  485.769   38.940   8.5605   39.796   7.8112 -0.8561058 11.58871 
1 1 1    5   -1   23 o  174.567   8.3641 25254.15  2366.12   0.0000   0.0000 25254.15  2366.12  ?   ?   174.567   8.3641 0.000000 8.364123 
1 1 1    5   -1   24 o   65.512   8.5421  3637.75  885.283   0.0000   0.0000  3637.75  885.283  ?   ?    65.512   8.5421 0.000000 8.542101 
1 1 1    5   -1   25 o   63.404   8.4137  3392.63  843.142  3392.63  843.142   0.0000   0.0000   63.404   8.4137  ?   ?  0.000000 8.413732 
1 1 1    5    0    0 o  173.951   5.4695 24601.27  1541.81 24404.86  2180.07 24797.82  2180.81  172.956   7.7782  174.352   7.7186 -1.396011 10.95796 
1 1 1    5    0    1 o  233.880   9.9364 44826.55  3765.97   0.0000   0.0000 44826.55  3765.97  ?   ?   233.880   9.9364 0.000000 9.936355 
1 1 1    5    0    2 o  424.523   17.217 151185.50 11844.63   0.0000   0.0000 151185.50 11844.63  ?   ?   424.523   17.217 0.000000 17.21726 
1 1 1    5    0    3 o  300.397   9.9890 73990.17  4862.68 72282.57  8419.07 74844.98  5956.72  292.677   17.836  301.254   12.202 -8.577484 21.61023 
1 1 1    5    0    4 o  171.741   7.8132 24063.30  2174.51 24063.30  2174.51   0.0000   0.0000  171.741   7.8132  ?   ?  0.000000 7.813244 
1 1 1    5    0    5 o  288.813   11.901 68506.25  5570.00 68506.25  5570.00   0.0000   0.0000  288.813   11.901  ?   ?  0.000000 11.90097 
1 1 1    5    0    6 o  203.920   8.8993 33892.79  2940.83 37165.39  4157.61 30615.93  4160.31  212.671   12.114  192.646   13.410 20.02579 18.07124 
1 1 1    5    0    7 o  261.655   10.882 55860.00  4613.97 60616.61  6524.53 51101.61  6525.75  271.357   14.894  248.693   16.282 22.66418 22.06691 
1 1 1    5    0    8 o  317.470   10.517 82125.23  5410.63 83485.65  6624.66 79399.50  9377.10  319.660   12.788  309.726   18.771 9.933350 22.71341 
1 1 1    5    0    9 o  284.483   8.1852 65799.77  3773.46 69138.44  5338.10 62465.16  5334.87  291.158   11.314  276.655   11.900 14.50345 16.41938 
1 1 1    5    0   10 o  121.248   4.4582 11924.77  875.978 12694.26  1245.54 11171.65  1232.21  125.038   6.1469  117.104   6.5190 7.933807 8.960009 
1 1 1    5    0   11 o   95.092   5.7746  7368.33  885.654  7763.67  1270.20  6994.29  1235.52   97.358   8.1251   92.344   8.3465 5.014519 11.64829 
1 1 1    5    0   12 o  188.814   8.2972 29024.70  2538.75 30356.62  3600.41 27707.58  3580.35  192.319   11.607  183.601   12.101 8.718094 16.76788 
1 1 1    5    0   13 o  187.275   5.8310 28502.94  1769.62 29351.96  2502.78 27654.14  2502.45  189.775   8.1382  184.172   8.3847 5.603317 11.68473 
1 1 1    5    0   14 o  334.494   13.764 92615.60  7460.96 96592.01 10544.01 88628.03 10558.80  337.653   19.351  322.691   20.295 14.96188 28.04164 
1 1 1    5    0   15 o  105.355   6.1448  9073.15  1044.56  9024.76  1452.88  9124.92  1502.84  104.625   8.6466  105.155   8.9028 -0.5295792 12.41060 
1 1 1    5    0   16 o   80.334   4.0754  5257.88  528.816  5314.28  747.126  5201.25  748.595   80.547   5.7619   79.669   5.8389 0.8771515 8.203235 
1 1 1    5    0   17 o  207.309   7.3964 35193.59  2484.82 34841.81  3047.55 35891.25  4291.82  205.700   9.1424  206.798   12.871 -1.097794 15.78722 
1 1 1    5    0   18 o  145.003   7.2424 17236.42  1701.83 16766.14  2436.79 17684.19  2377.79  141.676   10.692  145.743   10.131 -4.066727 14.72952 
1 1 1    5    0   19 o  167.457   5.6336 22904.27  1528.77 22361.36  2162.48 23446.70  2161.55  164.759   8.0993  168.776   7.9031 -4.017212 11.31624 
1 1 1    5    0   20 o   98.016   6.4480  7884.51  1018.47  8297.52  1388.53  7403.55  1498.40  100.065   8.6478   94.127   9.9754 5.938751 13.20197 
1 1 1    5    0   21 o  141.277   6.0859 16310.94  1393.34 17316.44  2464.90 15838.79  1689.09  143.952   10.642  138.705   7.5429 5.247055 13.04386 
1 1 1    5    0   22 o  121.556   5.5215 12085.46  1087.65 12163.74  1852.58 12044.29  1343.59  120.479   9.5675  120.847   6.8894 -0.3676987 11.78983 
1 1 1    5    0   23 o  119.876   9.5460 12092.93  1839.05   0.0000   0.0000 12092.93  1839.05  ?   ?   119.876   9.5460 0.000000 9.545964 
1 1 1    5    0   24 o   96.898   8.9010  7912.40  1382.05   0.0000   0.0000  7912.40  1382.05  ?   ?    96.898   8.9010 0.000000 8.900999 
1 1 1    5    1    0 o  124.025   6.3977 12555.86  1281.48 12230.99  1805.66 12885.55  1818.98  121.926   9.2065  125.200   9.0259 -3.273514 12.89290 
1 1 1    5    1    1 o   67.823   5.1881  3760.77  565.896  4235.53  793.536  3269.47  807.234   71.772   6.9080   62.767   8.1271 9.005253 10.66630 
1 1 1    5    1    2 o  160.286   7.4300 20957.16  1929.92 20107.70  2722.65 21814.98  2736.02  156.058   10.833  162.685   10.433 -6.626404 15.04002 
1 1 1    5    1    3 o  279.060   16.776 65388.81  7551.06   0.0000   0.0000 65388.81  7551.06  ?   ?   279.060   16.776 0.000000 16.77555 
1 1 1    5    1    4 o  423.129   25.217 155245.80 17212.38   0.0000   0.0000 155245.80 17212.38  ?   ?   423.129   25.217 0.000000 25.21665 
1 1 1    5    1    5 o  237.641   14.445 46751.13  5536.34 46751.13  5536.34   0.0000   0.0000  237.641   14.445  ?   ?  0.000000 14.44473 
1 1 1    5    1    6 o  243.548   10.220 48403.70  4033.55 48403.70  4033.55   0.0000   0.0000  243.548   10.220  ?   ?  0.000000 10.21990 
1 1 1    5    1    7 o  438.281   12.155 156915.30  8633.02 155831.70 12208.11 157999.20 12209.77  434.953   17.320  438.016   17.201 -3.063324 24.41047 
1 1 1    5    1    8 o  499.134   13.756 203817.20 11127.01 204246.09 15735.51 203388.09 15736.42  497.248   19.528  496.181   19.571 1.066498 27.64688 
1 1 1    5    1    9 o  420.033   13.448 144314.70  9153.84 149286.00 11214.33 134389.20 15845.85  426.287   16.234  400.272   24.547 26.01575 29.42972 
1 1 1    5    1   10 o   84.834   5.4252  5864.86  741.926  6502.01  1060.26  5253.52  1038.56   89.137   7.4072   79.964   8.1276 9.172752 10.99653 
1 1 1    5    1   11 o  373.921   12.139 114347.40  7355.47 116412.20  9012.73 110229.20 12728.35  376.444   14.774  362.842   21.747 13.60184 26.29105 
1 1 1    5    1   12 o  283.510   8.2619 65460.74  3795.79 68856.38  5370.48 62071.21  5365.65  290.098   11.424  275.289   12.028 14.80859 16.58814 
1 1 1    5    1   13 f   92.732   5.9796  7020.66  893.790  7234.81  1241.55  6790.28  1287.74   93.828   8.2491   90.775   8.8672 3.053284 12.11095 
1 1 1    5    1   14 o  432.589   12.273 154468.41  8603.83 155490.09 12168.83 153447.00 12166.47  429.983   17.464  427.044   17.581 2.939056 24.78040 
1 1 1    5    1   15 o  156.214   5.2723 19859.36  1334.68 19761.29  1887.23 19957.50  1887.82  155.482   7.4901  156.258   7.4552 -0.7763214 10.56797 
1 1 1    5    1   16 o   96.260   6.0432  7588.60  937.912  7588.60  937.912   0.0000   0.0000   96.260   6.0432  ?   ?  0.000000 6.043236 
1 1 1    5    1   17 o  132.120   9.6605 14484.12  2054.01   0.0000   0.0000 14484.12  2054.01  ?   ?   132.120   9.6605 0.000000 9.660478 
1 1 1    5    1   18 o  238.078   7.2733 46508.79  2806.14 45487.54  3968.39 47530.12  3968.57  233.886   10.470  239.214   10.237 -5.328156 14.64342 
1 1 1    5    1   19 o  128.445   7.0030 13572.76  1452.17 14407.63  2017.60 12675.38  2091.76  131.519   9.5312  122.916   10.605 8.603195 14.25883 
1 1 1    5    1   20 o   23.520   7.9465  423.457  359.731  154.980  744.546  505.216  410.870   25.952   10.772   25.472   8.4927 0.4804306 13.71690 
1 1 1    5    1   21 o  176.464   6.7594 25537.92  1932.96 25746.84  3382.16 25436.58  2355.57  174.561   12.030  175.587   8.2784 -1.025375 14.60282 
1 1 1    5    1   22 o   91.106   10.134  7017.14  1470.80  7017.14  1470.80   0.0000   0.0000   91.106   10.134  ?   ?  0.000000 10.13377 
1 1 1    5    1   23 o   81.745   7.6861  5592.28  1006.21  5657.92  1421.99  5526.46  1424.00   80.862   11.148   79.823   11.326 1.038902 15.89217 
1 1 1    5    1   24 o   66.323   7.8891  3696.58  831.271  3593.72  1027.52  3891.43  1414.22   64.649   10.141   65.936   13.684 -1.286888 17.03207 
1 1 1    5    2    0 o  142.737   9.9412 16784.96  2285.13 16784.96  2285.13   0.0000   0.0000  142.737   9.9412  ?   ?  0.000000 9.941202 
1 1 1    5    2    1 o   67.567   5.0618  3731.20  550.206  3114.74  764.416  4393.90  792.565   61.278   7.8805   73.130   6.7644 -11.85213 10.38552 
1 1 1    5    2    2 o   53.442   5.1093  2342.28  437.094  3505.19  616.677  1168.24  619.621   65.378   5.8837   37.137   10.051 28.24126 11.64633 
1 1 1    5    2    3 o  255.773   10.742 53672.66  4452.24 51987.89  6298.64 55355.05  6294.19  249.544   15.655  257.771   15.134 -8.227615 21.77423 
1 1 1    5    2    4 o  292.167   12.053 70107.05  5706.89   0.0000   0.0000 70107.05  5706.89  ?   ?   292.167   12.053 0.000000 12.05348 
1 1 1    5    2    5 o  149.101   6.9680 18078.67  1683.63   0.0000   0.0000 18078.67  1683.63  ?   ?   149.101   6.9680 0.000000 6.968041 
1 1 1    5    2    6 o  552.297   22.041 254407.80 19726.72 254407.80 19726.72   0.0000   0.0000  552.297   22.041  ?   ?  0.000000 22.04073 
1 1 1    5    2    7 o  361.625   14.443 107118.40  8464.03 107118.40  8464.03   0.0000   0.0000  361.625   14.443  ?   ?  0.000000 14.44319 
1 1 1    5    2    8 o  219.632   9.2878 39260.79  3305.70 41803.43  4680.70 36730.57  4669.27  225.818   12.844  211.454   13.700 14.36400 18.77903 
1 1 1    5    2    9 o  363.913   14.594 108563.40  8606.61 109323.50 12176.89 107804.70 12166.30  362.465   20.818  359.869   20.953 2.595917 29.53658 
1 1 1    5    2   10 o  287.655   8.3529 67325.62  3893.73 68495.08  5504.28 66154.22  5508.85  289.557   11.730  284.523   11.948 5.034393 16.74367 
1 1 1    5    2   11 o  346.832   14.062 98788.58  7903.31 99850.82 11168.12 97722.97 11185.83  345.802   20.015  341.953   20.276 3.848663 28.49087 
1 1 1    5    2   12 o  216.895   13.507 38846.47  4723.89   0.0000   0.0000 38846.47  4723.89  ?   ?   216.895   13.507 0.000000 13.50687 
1 1 1    5    2   13 o   88.827   4.8167  6428.07  690.748  6204.12  1198.96  6539.33  845.092   86.730   8.6459   89.479   5.8605 -2.748985 10.44491 
1 1 1    5    2   14 o  303.612   10.176 75764.33  5006.52 75990.09  6136.31 75314.82  8658.62  302.974   12.498  297.760   18.029 5.214325 21.93760 
1 1 1    5    2   15 o  133.066   6.7523 14496.65  1451.26 15012.51  2077.11 14004.63  2028.54  134.726   9.5761  130.070   9.6935 4.656204 13.62596 
1 1 1    5    2   16 o  109.233   6.1579  9770.90  1085.59 10277.22  1569.69  9306.68  1503.01  111.448   8.7619  106.006   8.8296 5.441948 12.43919 
1 1 1    5    2   17 o  153.363   6.0874 19211.87  1512.90 19195.31  1842.98 19246.10  2649.23  152.996   7.4334  151.827   10.839 1.168320 13.14275 
1 1 1    5    2   18 o   88.263   6.2784  6408.19  892.165  6810.84  1213.61  5934.72  1316.03   90.496   8.3703   83.997   9.8555 6.498550 12.93033 
1 1 1    5    2   19 o   73.663   4.3753  4432.13  519.944  4421.77  735.427  4442.49  735.198   73.272   6.2535   73.448   6.2358 -0.1763611 8.831249 
1 1 1    5    2   20 o  211.599   7.5581 36727.62  2591.69 35549.82  4505.85 37309.92  3168.23  204.973   13.643  212.648   9.1939 -7.674438 16.45178 
1 1 1    5    2   21 o   76.741   6.4163  4864.82  790.624  4361.49  1225.02  5224.15  1035.05   71.329   10.948   79.083   8.1954 -7.754196 13.67539 
1 1 1    5    2   22 o   34.107   7.7219  998.231  416.876  1207.98  883.439  938.147  472.829   38.097   12.441   33.020   8.7105 5.076996 15.18752 
1 1 1    5    2   23 o   46.889   9.3041  1910.88  682.020  2058.41  826.416  1595.82  1207.69   48.242   10.836   43.038   14.560 5.204002 18.14955 
1 1 1    5    2   24 o   31.294   13.798 -205.4254  1364.96   0.0000   0.0000 -205.4254  1364.96  ?   ?    31.294   13.798 0.000000 13.79810 
1 1 1    5    3    0 o  151.143   4.7260 18558.34  1157.54 17754.82  1634.46 19366.90  1639.57  147.625   6.8321  154.214   6.5607 -6.589035 9.472094 
1 1 1    5    3    1 o  133.530   4.5978 14482.09  994.925 14687.49  1406.81 14276.57  1407.26  134.317   6.4632  132.415   6.5582 1.901535 9.207755 
1 1 1    5    3    2 o  245.715   7.2798 49192.01  2898.74 49250.16  4098.66 49133.81  4100.21  245.179   10.316  244.885   10.332 0.2940521 14.60025 
1 1 1    5    3    3 o  244.800   8.3611 48868.79  3316.88 51397.74  5748.16 47606.39  4061.22  249.142   14.297  241.199   10.390 7.943359 17.67381 
1 1 1    5    3    4 o   99.631   3.9433  8052.45  636.655  7933.09  896.942  8173.65  903.831   98.669   5.6329  100.163   5.5906 -1.493652 7.936291 
1 1 1    5    3    5 o   85.902   5.4597  6014.23  756.074   0.0000   0.0000  6014.23  756.074  ?   ?    85.902   5.4597 0.000000 5.459690 
1 1 1    5    3    6 o  500.654   28.971 212941.41 23404.33   0.0000   0.0000 212941.41 23404.33  ?   ?   500.654   28.971 0.000000 28.97091 
1 1 1    5    3    7 o  402.974   23.228 135668.41 15104.32 135668.41 15104.32   0.0000   0.0000  402.974   23.228  ?   ?  0.000000 23.22803 
1 1 1    5    3    8 f  223.843   9.4989 40798.02  3445.67 40798.02  3445.67   0.0000   0.0000  223.843   9.4989  ?   ?  0.000000 9.498904 
1 1 1    5    3    9 o  310.632   10.135 78653.50  5102.04 81593.55  6255.77 72813.12  8817.07  315.957   12.218  296.298   18.454 19.65909 22.13240 
1 1 1    5    3   10 f  403.095   16.318 133945.09 10659.51 141280.09 15063.71 126588.40 15085.96  410.124   22.755  387.283   24.158 22.84079 33.18694 
1 1 1    5    3   11 o  184.638   8.1391 27763.28  2435.30 24898.91  3416.81 30720.78  3471.92  173.895   12.202  193.490   11.119 -19.59535 16.50864 
1 1 1    5    3   12 o   63.808   4.0190  3317.24  413.454  3478.83  581.556  3152.10  587.919   65.190   5.5580   61.984   5.9252 3.206123 8.124005 
1 1 1    5    3   13 o  237.385   8.3420 46059.02  3209.06 46048.38  5559.08 46064.33  3930.00  234.812   14.683  236.880   10.238 -2.067688 17.89977 
1 1 1    5    3   14 o  249.723   10.558 51422.95  4272.67 52241.16  6058.65 50613.41  6026.42  249.055   15.083  245.028   15.253 4.027740 21.45064 
1 1 1    5    3   15 o  114.485   6.4140 10736.42  1185.18 10441.20  1708.39 11010.33  1645.56  112.174   9.4870  115.379   8.8689 -3.204384 12.98692 
1 1 1    5    3   16 o   29.299   5.8569  725.080  268.360  738.912  400.295  713.788  361.674   29.535   8.1141   28.982   7.6052 0.5527973 11.12102 
1 1 1    5    3   17 o   91.464   6.2999  6874.92  928.078  7046.69  1264.87  6674.60  1365.95   92.063   8.5769   89.295   9.5898 2.768822 12.86575 
1 1 1    5    3   18 o   72.185   4.8622  4267.92  565.454  4228.57  967.335  4288.35  696.923   71.052   8.5746   72.153   6.0152 -1.100784 10.47404 
1 1 1    5    3   19 o   79.716   5.3484  5204.58  686.907  5258.82  808.969  5064.40  1300.44   79.969   6.2933   77.420   10.647 2.549118 12.36798 
1 1 1    5    3   20 o  147.631   7.6853 17968.00  1832.28 15982.73  2640.71 19811.16  2544.44  137.529   11.968  154.030   10.252 -16.50117 15.75882 
1 1 1    5    3   21 f   84.003   6.4574  5830.43  872.301  5271.33  1331.96  6250.32  1154.27   78.505   10.752   86.450   8.3429 -7.945099 13.60949 
1 1 1    5    3   22 o   24.603   9.6870  309.698  567.261  322.051  658.841  274.300  1115.32   26.041   10.380   31.376   13.117 -5.334986 16.72701 
1 1 1    5    3   23 o   50.007   15.018  2282.59  1314.81   0.0000   0.0000  2282.59  1314.81  ?   ?    50.007   15.018 0.000000 15.01822 
1 1 1    5    4    0 o  338.068   9.6189 93461.60  5269.73 92606.02  7450.59 94318.07  7454.45  334.931   13.727  338.067   13.607 -3.136353 19.32822 
1 1 1    5    4    1 o  173.054   5.0319 24322.61  1411.14 23712.01  1989.61 24940.68  2001.74  170.659   7.1942  175.040   7.0569 -4.381500 10.07753 
1 1 1    5    4    2 o  114.758   5.0020 10692.81  930.208 11211.17  1144.13  9682.04  1597.68  117.297   6.0396  108.557   9.1676 8.740387 10.97825 
1 1 1    5    4    3 o  160.718   7.4959 21013.12  1952.28 21222.10  2769.07 20806.59  2752.88  160.839   10.685  159.241   10.730 1.597565 15.14284 
1 1 1    5    4    4 o  324.038   12.820 85932.61  6732.07 97133.43  9530.66 74779.04  9510.54  343.169   17.138  299.660   19.695 43.50861 26.10715 
1 1 1    5    4    5 o  347.362   13.882 98790.98  7814.34 104365.60 11058.37 93230.95 11043.93  354.822   19.305  334.840   20.451 19.98239 28.12328 
1 1 1    5    4    6 o  166.351   6.4152 22470.45  1729.38 20467.69  2980.97 23486.45  2123.19  157.942   11.730  169.989   7.7075 -12.04742 14.03600 
1 1 1    5    4    7 o  325.774   19.067 87971.52 10022.11   0.0000   0.0000 87971.52 10022.11  ?   ?   325.774   19.067 0.000000 19.06707 
1 1 1    5    4    8 o  244.308   14.913 49161.91  5875.89   0.0000   0.0000 49161.91  5875.89  ?   ?   244.308   14.913 0.000000 14.91297 
1 1 1    5    4    9 o  442.565   25.743 165903.00 18382.79 165903.00 18382.79   0.0000   0.0000  442.565   25.743  ?   ?  0.000000 25.74299 
1 1 1    5    4   10 o  232.110   9.9175 43967.96  3730.38 43967.96  3730.38   0.0000   0.0000  232.110   9.9175  ?   ?  0.000000 9.917508 
1 1 1    5    4   11 o  346.821   9.8807 98331.41  5553.25 100822.20  7853.40 95840.48  7853.56  349.694   13.858  340.789   14.221 8.904510 19.85666 
1 1 1    5    4   12 o  150.096   5.1840 18311.46  1260.93 18516.02  1780.44 18105.62  1786.03  150.701   7.2905  149.008   7.3964 1.692932 10.38549 
1 1 1    5    4   13 o  191.118   8.5098 29910.85  2635.58 30670.36  3748.47 29168.27  3706.44  192.145   12.100  187.294   12.280 4.850769 17.23969 
1 1 1    5    4   14 o  166.705   6.4260 22686.88  1735.98 22607.67  3007.13 22726.47  2126.01  164.763   11.331  166.539   7.8776 -1.776474 13.80067 
1 1 1    5    4   15 o  167.877   6.3719 23026.90  1733.47 21761.34  2992.35 23666.12  2126.66  161.306   11.523  169.859   7.7260 -8.552856 13.87354 
1 1 1    5    4   16 o  103.507   6.4295  8795.15  1073.13  8533.96  1466.58  9096.16  1574.42  101.315   9.0271  104.515   9.3962 -3.199776 13.02982 
1 1 1    5    4   17 o   86.966   4.3162  6158.90  608.290  6203.74  861.283  6114.27  859.224   86.845   6.1598   86.207   6.1917 0.6382523 8.733876 
1 1 1    5    4   18 o   51.319   4.7402  2164.22  389.762  2125.50  559.277  2200.77  543.476   50.431   7.0350   51.407   6.6818 -0.9758873 9.702497 
1 1 1    5    4   19 o  134.378   7.2617 14846.52  1575.45 13778.71  2288.14 15809.02  2172.40  128.188   11.125  137.878   9.7863 -9.690033 14.81696 
1 1 1    5    4   20 o   31.204   12.614  417.670  987.569   0.0000   0.0000  417.670  987.569  ?   ?    31.204   12.614 0.000000 12.61386 
1 1 1    5    4   21 o   76.182   7.5995  4839.90  925.671  4946.58  1164.67  4656.92  1525.29   76.390   9.6217   72.625   13.456 3.764999 16.54184 
1 1 1    5    4   22 o   42.137   10.004  1563.54  672.868  1519.34  799.932  1670.47  1244.23   41.351   11.513   43.804   14.779 -2.452156 18.73388 
1 1 1    5    4   23 o   16.215   7.4539 -318.7975  448.884 -790.2914  726.208 -27.2647  571.040   18.967   8.9654   21.193   9.1391 -2.225607 12.80238 
1 1 1    5    5    0 o  316.737   18.671 83660.51  9540.94 83660.51  9540.94   0.0000   0.0000  316.737   18.671  ?   ?  0.000000 18.67076 
1 1 1    5    5    1 o   60.391   5.3097  2983.54  514.353  3418.43  756.458  2609.59  701.462   64.416   7.3798   56.080   7.9405 8.335484 10.84031 
1 1 1    5    5    2 o  159.729   7.4588 20744.78  1930.67 21537.03  2740.62 19964.26  2720.25  162.144   10.486  156.029   10.825 6.115189 15.07153 
1 1 1    5    5    3 o  141.801   4.8086 16313.77  1104.99 15982.46  1555.98 16650.85  1569.48  140.260   6.8457  143.167   6.7648 -2.907242 9.624242 
1 1 1    5    5    4 o  196.814   5.9116 31444.37  1885.46 30131.75  2657.97 32773.89  2675.02  192.470   8.5218  200.758   8.2224 -8.287842 11.84178 
1 1 1    5    5    5 o  421.312   11.349 144804.20  7748.83 144930.41 10955.82 144677.80 10961.17  420.062   16.094  419.688   16.117 0.3740845 22.77664 
1 1 1    5    5    6 o  247.241   10.490 49830.00  4202.97 51557.55  5930.57 48086.82  5957.32  250.355   14.682  241.596   15.295 8.758102 21.20148 
1 1 1    5    5    7 o  228.074   10.124 42401.43  3741.89 49453.34  5269.47 35228.51  5314.48  245.431   13.299  206.373   16.017 39.05777 20.81781 
1 1 1    5    5    8 o  286.042   12.087 66915.02  5602.82   0.0000   0.0000 66915.02  5602.82  ?   ?   286.042   12.087 0.000000 12.08707 
1 1 1    5    5    9 o  224.681   9.8729 41192.31  3594.76   0.0000   0.0000 41192.31  3594.76  ?   ?   224.681   9.8729 0.000000 9.872946 
1 1 1    5    5   10 o  181.198   8.2321 26762.33  2417.25 26762.33  2417.25   0.0000   0.0000  181.198   8.2321  ?   ?  0.000000 8.232111 
1 1 1    5    5   11 o   93.288   8.8744  7176.25  1325.43  7176.25  1325.43   0.0000   0.0000   93.288   8.8744  ?   ?  0.000000 8.874393 
1 1 1    5    5   12 o  166.313   7.8648 22605.68  2119.67 21349.18  3017.52 23829.64  2978.20  160.396   11.690  169.762   10.883 -9.365952 15.97149 
1 1 1    5    5   13 o  185.878   6.0506 28173.63  1822.57 27700.48  2574.15 28649.25  2580.86  183.705   8.6468  186.859   8.5231 -3.153687 12.14127 
1 1 1    5    5   14 o  143.949   7.4009 17021.00  1720.58 17854.35  2393.39 16129.71  2475.21  146.581   10.138  138.947   11.085 7.634720 15.02193 
1 1 1    5    5   15 o   50.784   11.576  2232.73  931.443   0.0000   0.0000  2232.73  931.443  ?   ?    50.784   11.576 0.000000 11.57558 
1 1 1    5    5   16 o  139.959   5.0718 15977.13  1150.31 16334.50  1626.09 15619.15  1627.49  140.885   7.1458  137.705   7.3194 3.179733 10.22913 
1 1 1    5    5   17 f   23.530   8.2200  409.079  385.848   0.0000   0.0000  409.079  385.848  ?   ?    23.530   8.2200 0.000000 8.220017 
1 1 1    5    5   18 o  193.717   8.9382 30969.96  2805.91 28925.20  4002.39 32946.22  3934.79  184.663   13.467  197.839   12.334 -13.17554 18.26234 
1 1 1    5    5   19 o   57.283   8.6486  2768.62  777.833   0.0000   0.0000  2768.62  777.833  ?   ?    57.283   8.6486 0.000000 8.648562 
1 1 1    5    5   20 o   73.348   7.6857  4495.71  899.962  3943.82  1106.45  5574.64  1547.03   67.785   10.405   80.040   12.322 -12.25516 16.12792 
1 1 1    5    5   21 o   73.773   7.7546  4563.29  913.193  4404.98  1135.79  4852.75  1535.80   71.664   10.057   73.859   13.322 -2.194817 16.69143 
1 1 1    5    5   22 o   70.046   6.0979  4076.12  685.274  3780.46  910.471  4462.48  1040.80   66.617   8.6371   72.280   9.0865 -5.663490 12.53654 
1 1 1    5    5   23 o   26.640   9.9395  474.018  575.914  412.628  802.555  539.192  826.924   28.720   11.454   30.214   11.754 -1.494375 16.41166 
1 1 1    5    6    0 o  146.301   7.0090 17391.14  1661.72 14838.58  2305.27 20152.09  2397.52  134.480   10.666  157.027   9.4660 -22.54633 14.26041 
1 1 1    5    6    1 o  603.257   16.562 299312.19 16190.89 298799.09 22894.99 299825.59 22899.75  598.168   23.619  599.222   23.582 -1.054260 33.37638 
1 1 1    5    6    2 o  280.020   9.4486 63834.21  4287.60 63521.48  5253.66 64457.95  7419.46  278.997   11.620  279.589   16.448 -0.5920105 20.13856 
1 1 1    5    6    3 o   82.847   5.7684  5598.03  769.614  3609.78  1024.15  8177.33  1166.48   65.856   9.9030  100.062   7.2427 -34.20634 12.26894 
1 1 1    5    6    4 o   64.265   6.5600  3388.89  673.601  3885.21  864.362  2621.28  1074.93   68.680   7.9107   55.582   12.263 13.09833 14.59321 
1 1 1    5    6    5 o  139.462   7.1656 15846.48  1613.98 15682.77  2238.71 16023.67  2329.01  138.369   10.053  139.827   10.352 -1.458252 14.42969 
1 1 1    5    6    6 o  193.378   6.1468 30368.58  1926.25 30327.70  2720.60 30409.68  2727.68  193.029   8.6973  193.289   8.7083 -0.2596130 12.30760 
1 1 1    5    6    7 o  236.481   6.9430 45455.72  2660.71 42628.52  3744.34 48339.38  3781.54  228.607   10.107  243.520   9.5825 -14.91371 13.92766 
1 1 1    5    6    8 f  101.339   4.4877  8333.49  736.982  8816.34  1027.20  7821.28  1057.98  103.988   6.1226   97.858   6.7121 6.130486 9.085050 
1 1 1    5    6   11 o  151.137   7.3968 18647.84  1811.64 18647.84  1811.64   0.0000   0.0000  151.137   7.3968  ?   ?  0.000000 7.396829 
1 1 1    5    6   12 o  155.441   7.5625 19768.64  1904.97 19768.64  1904.97   0.0000   0.0000  155.441   7.5625  ?   ?  0.000000 7.562540 
1 1 1    5    6   13 o   80.888   6.2589  5374.67  814.042  4621.90  1072.74  6396.63  1249.92   74.382   9.0887   87.717   8.9171 -13.33497 12.73257 
1 1 1    5    6   14 o   90.265   4.4570  6630.73  651.951  6262.90  910.348  7018.00  934.107   87.281   6.4825   92.460   6.2714 -5.179123 9.019604 
1 1 1    5    6   15 o   20.655   7.7712  259.942  353.491  305.281  393.759   71.665  802.408   22.019   8.2180   26.051   11.021 -4.032183 13.74764 
1 1 1    5    6   16 o  169.606   5.6987 23528.84  1566.30 22900.85  2210.52 24162.03  2219.66  166.496   8.1929  171.093   8.0057 -4.597321 11.45486 
1 1 1    5    6   17 o  156.928   7.7162 20253.30  1962.28 19645.68  2822.16 20822.00  2730.28  152.806   11.481  157.693   10.748 -4.886108 15.72681 
1 1 1    5    6   18 o  153.863   5.8965 19345.19  1470.24 22141.07  1841.68 14432.39  2441.29  164.347   6.9151  130.849   11.634 33.49823 13.53439 
1 1 1    5    6   19 o  142.871   7.9265 16947.52  1828.00 16892.75  2461.60 17014.86  2729.46  141.178   10.842  140.961   12.065 0.2167053 16.22101 
1 1 1    5    6   20 o  108.928   4.9080  9699.74  866.366  9396.31  1207.70 10021.43  1243.53  106.496   7.0376  110.005   7.0123 -3.508438 9.934770 
1 1 1    5    6   21 o  101.017   5.3326  8411.67  869.863  7734.96  1241.94  9063.33  1218.73   95.804   8.0747  104.122   7.2685 -8.318390 10.86425 
1 1 1    5    6   22 o   18.516   8.9203 -1149.9280  794.540 -1149.9280  794.540   0.0000   0.0000   18.516   8.9203  ?   ?  0.000000 8.920327 
1 1 1    5    7    0 o  469.203   18.172 181451.09 13817.15 163591.50 19513.56 199409.30 19567.36  439.981   27.506  487.736   24.839 -47.75439 37.06160 
1 1 1    5    7    1 o  339.259   13.392 94144.15  7362.63 84833.08 10384.88 103554.30 10440.00  319.559   20.157  353.937   18.264 -34.37833 27.20083 
1 1 1    5    7    2 o  284.523   16.952 66838.91  7780.68   0.0000   0.0000 66838.91  7780.68  ?   ?   284.523   16.952 0.000000 16.95187 
1 1 1    5    7    3 o  572.510   22.806 273339.91 21158.48 271578.69 29909.07 275104.31 29936.18  561.192   33.034  565.037   32.835 -3.844910 46.57649 
1 1 1    5    7    4 o  361.669   10.348 106655.10  6065.03 107503.70  8574.30 105805.40  8580.21  361.976   14.617  359.066   14.746 2.909973 20.76293 
1 1 1    5    7    5 o  369.139   10.608 111187.60  6345.56 113597.40  8971.38 108774.90  8976.57  371.859   14.888  363.765   15.228 8.093811 21.29606 
1 1 1    5    7    6 o  179.126   6.1234 26065.25  1777.49 26709.97  2509.05 25415.67  2518.48  181.108   8.5490  176.639   8.7982 4.468567 12.26762 
1 1 1    5    7    7 o  226.584   6.8962 41752.22  2532.20 41863.07  3571.42 41640.16  3590.79  226.474   9.7312  225.856   9.8107 0.6172333 13.81836 
1 1 1    5    7    8 f   37.038   7.8493  1159.99  456.485  1574.47  750.431  916.546  575.129   43.017   10.785   33.282   9.9186 9.734470 14.65261 
1 1 1    5    7    9 o   22.369   8.0076  346.136  368.010  552.574  661.345  253.543  442.918   29.060   10.687   22.201   8.6117 6.858580 13.72508 
1 1 1    5    7   10 o  214.552   9.3862 37758.80  3263.47   0.0000   0.0000 37758.80  3263.47  ?   ?   214.552   9.3862 0.000000 9.386215 
1 1 1    5    7   11 o  127.674   10.715 13556.55  2196.39   0.0000   0.0000 13556.55  2196.39  ?   ?   127.674   10.715 0.000000 10.71483 
1 1 1    5    7   12 o   71.697   9.0773  4298.40  1031.04  4298.40  1031.04   0.0000   0.0000   71.697   9.0773  ?   ?  0.000000 9.077322 
1 1 1    5    7   13 o  130.501   6.9972 13987.40  1474.39 13987.40  1474.39   0.0000   0.0000  130.501   6.9972  ?   ?  0.000000 6.997227 
1 1 1    5    7   14 o   94.013   6.1609  7258.76  933.430  7423.78  1380.59  7119.81  1266.87   94.333   9.1461   92.534   8.5449 1.798500 12.51662 
1 1 1    5    7   15 o   93.226   6.1702  7150.23  926.886  7619.15  1382.02  6766.86  1249.59   95.443   9.0432   90.016   8.6736 5.427284 12.53046 
1 1 1    5    7   16 o   76.585   6.1521  4831.45  757.080  4883.42  1154.67  4792.27  1002.69   76.135   9.5703   75.768   8.3022 0.3664932 12.66949 
1 1 1    5    7   17 o   21.515   8.9475   95.558  515.169   0.0000   0.0000   95.558  515.169  ?   ?    21.515   8.9475 0.000000 8.947474 
1 1 1    5    7   18 o  117.693   10.348 11689.69  1953.55 11689.69  1953.55   0.0000   0.0000  117.693   10.348  ?   ?  0.000000 10.34790 
1 1 1    5    7   19 o   79.805   6.3775  5269.18  817.886  5423.46  1267.80  5159.19  1070.42   79.804   10.024   78.319   8.5740 1.484398 13.19106 
1 1 1    5    7   20 o   24.417   9.0329  405.341  473.656  268.896  756.367  493.370  607.529   26.720   10.949   27.182   10.196 -0.4626732 14.96124 
1 1 1    5    7   21 o   77.699   7.7334  5075.66  960.798  5484.59  1687.63  4879.56  1168.69   77.909   13.876   75.359   9.8020 2.550537 16.98853 
1 1 1    5    8    0 o  291.281   8.5952 69031.09  4057.19 70443.98  5737.66 67618.12  5737.81  293.661   12.057  287.662   12.309 5.999451 17.22984 
1 1 1    5    8    1 o  465.380   18.453 178930.41 13916.39 184243.41 19705.78 173644.30 19655.82  467.096   26.138  452.879   26.903 14.21674 37.51007 
1 1 1    5    8    2 o  226.372   6.9337 41640.47  2543.58 42084.68  3598.69 41197.02  3595.64  227.255   9.7718  224.833   9.8687 2.422119 13.88812 
1 1 1    5    8    3 o  320.495   9.4510 83694.85  4908.57 83675.79  6937.93 83713.96  6945.60  319.560   13.397  319.630   13.409 -0.6973267E-01 18.95523 
1 1 1    5    8    4 o  223.446   6.8726 40583.97  2488.56 41035.83  3507.50 40125.96  3531.33  224.341   9.6479  221.814   9.8241 2.526596 13.76937 
1 1 1    5    8    5 o   78.387   4.9004  5006.91  619.365  5287.16  860.575  4705.75  892.105   80.373   6.6675   75.703   7.3651 4.670326 9.934811 
1 1 1    5    8    6 o  163.512   7.6517 21770.46  2027.51 23868.03  2904.78 19777.66  2831.30  170.510   10.565  154.990   11.352 15.52010 15.50706 
1 1 1    5    8    7 o  142.178   7.2423 16508.42  1663.12 16224.22  2380.86 16779.25  2324.19  140.331   10.547  142.819   10.108 -2.487747 14.60791 
1 1 1    5    8    8 o  111.443   4.7081 10090.34  850.266 10242.09  1180.91  9926.99  1225.22  111.949   6.5378  110.154   6.8985 1.795006 9.504335 
1 1 1    5    8    9 o  139.430   5.8604 15831.43  1324.16 14852.51  2256.50 16345.58  1635.34  133.925   10.481  141.323   7.1641 -7.398193 12.69530 
1 1 1    5    8   10 o  364.397   15.073 111933.90  8900.80 110067.20 12553.36 113821.10 12622.18  353.118   22.048  359.472   21.770 -6.353485 30.98463 
1 1 1    5    8   11 o  202.838   9.0147 33898.05  2963.17 34511.34  4220.26 33301.72  4161.47  202.536   12.926  198.909   12.981 3.626434 18.31916 
1 1 1    5    8   12 o  178.046   8.1787 26071.33  2359.79   0.0000   0.0000 26071.33  2359.79  ?   ?   178.046   8.1787 0.000000 8.178732 
1 1 1    5    8   13 o   71.757   7.3817  4271.37  846.134  4388.97  1046.07  4048.81  1439.04   72.315   9.1298   68.088   13.519 4.227463 16.31298 
1 1 1    5    8   14 o   49.049   11.312  2097.85  880.787  2097.85  880.787   0.0000   0.0000   49.049   11.312  ?   ?  0.000000 11.31214 
1 1 1    5    8   15 o   69.168   6.4192  3954.70  711.318  3465.40  1102.75  4303.35  930.863   63.443   11.132   71.762   8.1490 -8.318684 13.79595 
1 1 1    5    8   17 o   25.327   11.480 -508.7628  1016.97 -508.7628  1016.97   0.0000   0.0000   25.327   11.480  ?   ?  0.000000 11.47969 
1 1 1    5    8   18 o   82.910   5.1897  5648.28  693.771  5409.98  974.696  5892.99  987.714   80.509   7.5593   84.129   7.3177 -3.620079 10.52105 
1 1 1    5    8   19 o   38.915   8.4809  1311.92  519.721  1226.87  805.325  1372.61  680.368   37.729   11.835   39.506   10.462 -1.776520 15.79584 
1 1 1    5    8   20 o  119.602   7.4135 11973.09  1429.79 13604.69  2285.64 10924.15  1832.63  124.877   11.421  112.668   10.146 12.20929 15.27700 
1 1 1    5    8   21 o   98.209   6.6128  8007.52  1046.30  9297.74  2010.78  7528.47  1225.23  102.993   12.290   94.659   8.0642 8.333870 14.69984 
1 1 1    5    9    0 o  374.245   10.210 114235.00  6192.38 114612.90  8757.90 113857.20  8756.79  373.630   14.464  372.381   14.511 1.249542 20.48887 
1 1 1    5    9    1 o  409.249   11.041 136801.00  7322.08 140880.30 10356.03 132723.20 10353.95  413.724   15.446  401.375   15.918 12.34961 22.18077 
1 1 1    5    9    2 o  272.922   8.1992 60637.21  3626.33 61707.30  5127.44 59566.32  5129.36  274.695   11.518  269.841   11.730 4.853394 16.43982 
1 1 1    5    9    3 o  187.738   8.8012 28724.79  2677.63 24924.63  3821.05 32391.46  3753.34  173.650   13.690  198.581   11.715 -24.93121 18.01807 
1 1 1    5    9    4 o  218.962   9.8022 39161.09  3478.15 33691.98  4944.18 44519.50  4893.89  201.412   15.261  232.396   13.048 -30.98427 20.07852 
1 1 1    5    9    5 o  117.262   6.7881 11228.38  1284.41 11318.88  1880.51 11149.24  1758.47  117.210   9.9960  116.434   9.3998 0.7754974 13.72140 
1 1 1    5    9    6 o  212.115   6.7833 36648.16  2331.66 37159.87  3293.46 36133.95  3301.50  213.045   9.5395  210.047   9.6993 2.998093 13.60433 
1 1 1    5    9    7 o  151.134   5.4729 18582.16  1340.39 19485.91  1891.91 17671.33  1899.31  154.484   7.5572  146.834   8.0123 7.650589 11.01400 
1 1 1    5    9    8 o  127.273   7.0629 13269.05  1451.01 11431.87  1924.82 15687.33  2208.35  117.386   10.221  137.716   9.9625 -20.33052 14.27273 
1 1 1    5    9    9 o   35.512   9.5553  1074.62  561.959  1048.32  651.013  1151.50  1113.12   35.368   10.556   39.355   13.944 -3.986931 17.48852 
1 1 1    5    9   10 o   36.868   7.1095  1150.01  409.360  943.465  645.310  1289.10  529.548   33.824   10.591   38.836   8.6375 -5.011547 13.66672 
1 1 1    5    9   11 o  257.004   9.2867 54577.83  3867.74 54067.73  6678.82 54835.22  4744.22  250.112   16.572  256.338   11.421 -6.226135 20.12629 
1 1 1    5    9   12 o   96.278   6.2996  7618.38  977.443  8029.69  1462.38  7286.26  1314.10   98.053   9.3152   93.524   8.7731 4.528488 12.79609 
1 1 1    5    9   13 o  166.524   11.420 23437.79  3063.09   0.0000   0.0000 23437.79  3063.09  ?   ?   166.524   11.420 0.000000 11.41980 
1 1 1    5    9   14 o   82.322   5.5803  5565.91  740.047  5851.26  1236.91  5406.81  923.594   83.452   9.3047   80.789   7.1277 2.662315 11.72099 
1 1 1    5    9   15 o  158.183   11.774 21077.33  2996.53 21077.33  2996.53   0.0000   0.0000  158.183   11.774  ?   ?  0.000000 11.77399 
1 1 1    5    9   16 o   73.463   13.747  4744.99  1576.40  4744.99  1576.40   0.0000   0.0000   73.463   13.747  ?   ?  0.000000 13.74705 
1 1 1    5    9   17 o   26.952   9.4326  549.251  508.187  470.162  815.039  599.555  650.012   29.497   11.612   29.063   10.609 0.4336796 15.72884 
1 1 1    5    9   18 o   22.647   9.2708  174.195  541.518  155.935  1192.49  178.939  607.800   31.334   13.352   23.770   9.7866 7.564190 16.55493 
1 1 1    5    9   19 o   25.096   9.8611  346.614  586.724 -79.5182  1317.50  452.032  655.291   30.924   13.599   27.147   10.490 3.777237 17.17453 
1 1 1    5    9   20 o   65.089   8.2992  3595.13  855.473  3673.93  1772.77  3571.21  976.723   62.065   17.086   64.371   9.6615 -2.306034 19.62812 
1 1 1    5   10    0 o  255.347   10.993 53327.13  4549.00 52311.92  6503.28 54299.75  6365.44  251.100   16.066  256.081   15.411 -4.980820 22.26231 
1 1 1    5   10    1 o   84.353   7.3683  5834.93  997.112  6848.80  1639.81  5240.14  1255.99   90.759   11.401   79.484   9.9704 11.27535 15.14556 
1 1 1    5   10    2 o   29.047   9.9344  632.468  562.292  325.929  998.990  774.617  680.286   31.141   12.652   32.042   10.927 -0.9000969 16.71761 
1 1 1    5   10    3 o  181.356   6.0419 26748.99  1775.67 26334.20  2499.36 27171.73  2523.17  179.604   8.5873  182.446   8.5340 -2.842194 12.10668 
1 1 1    5   10    4 o  156.858   5.4260 20004.19  1379.25 20252.91  1938.98 19749.45  1962.34  157.574   7.5934  155.380   7.8183 2.193604 10.89887 
1 1 1    5   10    5 o  136.463   7.4550 15244.03  1642.38 14879.62  2201.34 15701.54  2466.56  134.223   10.197  137.649   11.154 -3.426300 15.11213 
1 1 1    5   10    6 f  177.724   8.5201 25875.59  2453.85 26691.97  3403.29 24991.63  3541.35  179.254   11.781  173.076   12.715 6.178741 17.33446 
1 1 1    5   10    7 o   73.201   7.2528  4423.89  849.038  4906.11  1076.83  3631.54  1380.35   76.805   8.8112   64.766   13.585 12.03968 16.19266 
1 1 1    5   10    8 o  164.274   5.5711 22003.41  1483.07 21980.60  2076.20 22027.18  2119.23  163.690   7.8269  163.823   7.9826 -0.1329193 11.17955 
1 1 1    5   10    9 o  109.733   4.8606  9808.07  864.344  9748.56  1189.93  9874.55  1257.62  108.927   6.7746  109.552   7.1226 -0.6248245 9.829861 
1 1 1    5   10   10 o   48.700   6.7423  1977.98  517.823  1947.80  931.438  1991.48  622.965   47.327   12.098   48.554   8.2102 -1.226246 14.62110 
1 1 1    5   10   11 o  118.111   9.3672 11636.69  1778.20   0.0000   0.0000 11636.69  1778.20  ?   ?   118.111   9.3672 0.000000 9.367205 
1 1 1    5   10   12 o  123.560   10.327 12856.21  2048.89 12856.21  2048.89   0.0000   0.0000  123.560   10.327  ?   ?  0.000000 10.32720 
1 1 1    5   10   13 o   64.101   5.5225  3382.99  568.064  3661.51  809.501  3112.75  797.365   66.237   7.6844   60.848   8.3031 5.388241 11.31329 
1 1 1    5   10   15 o  121.406   9.7353 12359.88  1899.23   0.0000   0.0000 12359.88  1899.23  ?   ?   121.406   9.7353 0.000000 9.735337 
1 1 1    5   10   16 o   97.106   7.9495  7880.27  1240.00  7880.27  1240.00   0.0000   0.0000   97.106   7.9495  ?   ?  0.000000 7.949538 
1 1 1    5   10   17 o  158.340   8.4992 20999.40  2172.87 20999.40  2172.87   0.0000   0.0000  158.340   8.4992  ?   ?  0.000000 8.499166 
1 1 1    5   10   18 o   48.871   9.1522  2084.76  698.193  2446.90  1357.32  1954.47  814.166   50.941   15.250   46.683   10.951 4.257458 18.77489 
1 1 1    5   10   19 o   16.201   7.7566 -773.3845  579.788 -2030.3929  1040.34 -207.0824  698.281   19.329   9.5056   21.931   9.7591 -2.601292 13.62337 
1 1 1    5   11    0 o  326.543   9.5472 87253.34  5052.11 87604.28  7143.03 86902.05  7146.50  325.592   13.538  324.255   13.600 1.336792 19.18974 
1 1 1    5   11    1 o  186.199   5.8078 28201.85  1752.46 27931.67  2467.60 28476.78  2489.24  184.941   8.2336  186.738   8.2258 -1.797287 11.63852 
1 1 1    5   11    2 o  187.509   6.2187 28627.83  1889.64 29211.18  2664.66 28037.68  2680.12  188.970   8.7015  185.087   8.9356 3.882507 12.47237 
1 1 1    5   11    3 o  182.876   8.7848 27390.21  2603.42 28664.68  3601.47 25995.36  3767.73  185.858   12.022  176.498   13.270 9.359512 17.90596 
1 1 1    5   11    4 o  172.006   8.7040 24316.33  2418.25 26538.17  3317.98 21798.77  3531.89  178.785   11.513  161.164   13.652 17.62088 17.85848 
1 1 1    5   11    5 o  112.359   7.2474 10365.88  1312.58 10144.81  1694.30 10697.71  2075.81  110.615   9.5454  113.049   11.491 -2.433327 14.93821 
1 1 1    5   11    6 o  122.824   5.6624 12301.27  1127.04 11523.20  1397.20 13750.53  1906.88  118.407   7.3175  128.883   9.1902 -10.47633 11.74759 
1 1 1    5   11    7 o  114.326   4.8910 10645.71  906.137 10778.88  1262.14 10504.06  1301.72  114.559   6.8297  113.012   7.1446 1.546455 9.883797 
1 1 1    5   11    8 o  129.621   5.6722 13714.63  1191.46 13830.45  1481.17 13502.29  2005.58  129.717   7.0729  127.338   9.7942 2.378502 12.08104 
1 1 1    5   11    9 o   51.637   9.2374  2269.08  744.602   0.0000   0.0000  2269.08  744.602  ?   ?    51.637   9.2374 0.000000 9.237406 
1 1 1    5   11   10 o   57.765   7.0267  2780.36  644.220  2957.80  1058.13  2675.85  812.073   58.376   11.594   56.099   9.2555 2.276855 14.83537 
1 1 1    5   11   11 o   96.924   7.4333  7786.53  1158.63  7044.02  1453.65  9079.86  1918.51   91.331   9.9843  103.099   11.690 -11.76807 15.37313 
1 1 1    5   11   12 o  122.761   7.4767 12444.31  1480.31 11860.12  1933.47 13271.80  2301.14  118.905   10.131  125.248   11.465 -6.342484 15.29938 
1 1 1    5   11   14 o  136.843   5.9434 15347.60  1318.00 14736.42  1798.71 16056.23  1936.80  133.099   8.3821  138.837   8.6514 -5.737839 12.04604 
1 1 1    5   11   15 o   38.961   11.748  1317.88  803.321   0.0000   0.0000  1317.88  803.321  ?   ?    38.961   11.748 0.000000 11.74765 
1 1 1    5   11   16 o   39.672   11.784  1380.41  812.794   0.0000   0.0000  1380.41  812.794  ?   ?    39.672   11.784 0.000000 11.78405 
1 1 1    5   11   17 o   98.459   11.971  8601.66  1870.73  8601.66  1870.73   0.0000   0.0000   98.459   11.971  ?   ?  0.000000 11.97098 
1 1 1    5   12    0 o   77.252   7.2973  4915.82  902.725  3825.24  1087.78  7328.51  1617.95   67.454   10.276   93.699   10.857 -26.24483 14.94863 
1 1 1    5   12    1 o  243.391   10.828 48889.80  4270.92 50784.50  5952.53 46879.50  6131.42  245.592   15.029  235.223   16.184 10.36928 22.08567 
1 1 1    5   12    2 o  131.917   7.8972 14300.24  1680.46 17369.42  2273.89 10606.73  2494.47  144.928   9.7385  111.739   14.089 33.18903 17.12713 
1 1 1    5   12    3 o   50.748   5.9939  2129.33  483.413  2014.93  683.553  2243.81  683.747   48.762   8.9813   51.633   8.4652 -2.870789 12.34193 
1 1 1    5   12    4 o  245.083   8.8285 49440.97  3506.35 52643.39  6061.82 47830.73  4298.42  248.787   15.107  239.999   11.052 8.788239 18.71823 
1 1 1    5   12    5 o   96.744   4.9642  7644.19  775.646  7231.31  1064.94  8110.68  1131.98   93.703   7.0652   99.263   7.0836 -5.559647 10.00474 
1 1 1    5   12    6 o  215.878   6.9666 38179.95  2437.16 37612.75  3426.57 38760.65  3467.11  213.069   9.9240  216.311   9.8908 -3.242737 14.01118 
1 1 1    5   12    7 o  250.964   15.993 54394.38  6470.47 54394.38  6470.47   0.0000   0.0000  250.964   15.993  ?   ?  0.000000 15.99324 
1 1 1    5   12    8 o  139.114   7.3846 15958.11  1658.80 15100.28  2388.57 16757.26  2305.43  133.851   11.112  141.503   10.121 -7.651840 15.03034 
1 1 1    5   12    9 o   35.756   7.4726  1091.66  419.039  1209.71  604.388  982.380  581.495   37.409   9.8384   33.962   9.9351 3.446842 13.98216 
1 1 1    5   12   10 o  152.406   8.1639 19256.81  2008.97 19739.70  2724.25 18681.15  2974.44  152.879   11.071  147.866   12.531 5.012756 16.72111 
1 1 1    5   12   11 o  174.470   8.8611 25234.44  2497.09 26645.76  3419.34 23621.61  3655.30  177.681   11.945  166.210   13.693 11.47076 18.17053 
1 1 1    5   12   12 o  180.439   6.4296 26675.20  1880.05 24593.54  3183.68 27789.82  2329.63  170.810   11.570  183.682   7.8264 -12.87212 13.96834 
1 1 1    5   12   13 o   20.147   8.4535   64.325  465.890   68.972  620.119   58.303  705.926   22.991   9.7053   24.295   10.311 -1.304703 14.16003 
1 1 1    5   12   14 o   87.300   7.1264  6341.26  999.390  6573.17  1695.95  6217.89  1236.98   86.689   12.428   85.768   9.0357 0.9213028 15.36546 
1 1 1    5   12   15 o   71.456   7.9127  4305.38  900.882  4137.47  1494.72  4401.17  1128.98   67.349   14.145   71.443   10.028 -4.094185 17.33906 
1 1 1    5   12   16 o   99.962   9.8440  8628.84  1573.96   0.0000   0.0000  8628.84  1573.96  ?   ?    99.962   9.8440 0.000000 9.844049 
1 1 1    5   12   17 o   51.252   22.206  1253.11  3403.40   0.0000   0.0000  1253.11  3403.40  ?   ?    51.252   22.206 0.000000 22.20598 
1 1 1    5   13    0 o  276.894   8.3293 62959.84  3737.47 62911.05  5273.39 63009.08  5297.87  274.931   11.836  275.116   11.883 -0.1851807 16.77206 
1 1 1    5   13    1 o  103.713   5.2635  8786.93  881.729  8603.78  1230.49  8980.23  1264.09  102.200   7.4817  104.415   7.5211 -2.214378 10.60860 
1 1 1    5   13    2 f   94.511   6.3721  7332.52  970.244  8290.72  1123.34  4518.30  1925.14  100.406   6.9467   71.204   16.932 29.20214 18.30134 
1 1 1    5   13    3 o   77.002   6.3194  4878.30  781.599  5131.28  1416.83  4767.64  937.087   77.654   11.616   75.830   7.7340 1.823959 13.95488 
1 1 1    5   13    4 o  122.956   6.3121 12393.80  1253.47 11902.62  2156.10 12644.57  1540.55  118.965   11.320  123.844   7.7145 -4.878883 13.69904 
1 1 1    5   13    5 o  101.704   9.3395  8628.94  1522.09   0.0000   0.0000  8628.94  1522.09  ?   ?   101.704   9.3395 0.000000 9.339526 
1 1 1    5   13    7 o   57.842   9.2589  2844.99  838.605  2844.15  980.390  2847.29  1618.92   57.344   10.949   56.271   16.610 1.072430 19.89454 
1 1 1    5   13    8 o  154.074   14.025 20544.13  3463.50   0.0000   0.0000 20544.13  3463.50  ?   ?   154.074   14.025 0.000000 14.02529 
1 1 1    5   13    9 o  126.999   8.7184 13400.18  1783.41 13486.71  2300.81 13269.93  2822.69  126.336   11.360  123.842   14.330 2.494583 18.28611 
1 1 1    5   13   10 o   89.677   9.6273  6742.94  1377.17   0.0000   0.0000  6742.94  1377.17  ?   ?    89.677   9.6273 0.000000 9.627288 
1 1 1    5   13   11 o   43.521   10.365  1645.70  720.513  603.435  1015.32  2703.03  1022.64   33.094   12.982   55.649   11.711 -22.55499 17.48350 
1 1 1    5   13   12 o   24.953   9.2413  417.485  496.027  274.147  684.424  576.065  719.895   25.900   10.490   29.505   11.092 -3.604767 15.26681 
1 1 1    5   13   13 o   40.522   11.100  1443.31  750.411  1195.83  1365.64  1550.36  898.161   40.542   15.270   41.975   12.367 -1.432854 19.65007 
1 1 1    5   13   14 o   72.347   8.2608  4441.36  951.139  3674.51  1597.52  4862.47  1183.83   62.288   15.802   74.995   9.9894 -12.70710 18.69457 
1 1 1    5   13   15 o   21.107   8.9353   62.463  528.040 -38.8731  791.487  143.744  708.852   24.514   10.665   24.772   10.413 -0.2582054 14.90509 
1 1 1    5   13   16 o   72.244   26.336  5930.39  4003.53   0.0000   0.0000  5930.39  4003.53  ?   ?    72.244   26.336 0.000000 26.33617 
1 1 1    5   14    0 o   25.554   9.8571  361.224  577.773  484.351  1266.97  328.896  649.208   35.052   14.245   26.213   10.350 8.838993 17.60798 
1 1 1    5   14    1 o  118.638   5.8888 11494.95  1132.15 11109.58  1430.40 12141.25  1852.41  116.078   7.6470  120.806   9.5398 -4.727936 12.22637 
1 1 1    5   14    2 o  154.574   8.0142 19712.37  2000.59 19599.29  2938.35 19810.07  2731.49  152.461   11.990  153.738   11.037 -1.276672 16.29643 
1 1 1    5   14    3 o   73.263   7.4630  4456.14  873.669  3202.39  1425.05  5211.18  1105.88   60.042   14.752   78.941   8.7941 -18.89920 17.17427 
1 1 1    5   14    4 o   69.274   7.7852  4002.32  858.825  2988.13  1396.20  4619.61  1089.27   57.866   14.823   74.071   9.2783 -16.20524 17.48754 
1 1 1    5   14    5 o  139.004   5.6855 15811.77  1280.71 15631.63  1764.05 16012.54  1862.34  137.346   7.9598  138.876   8.3134 -1.529724 11.50959 
1 1 1    5   14    6 o  157.221   9.1433 20601.97  2319.48 20213.44  2916.70 21270.40  3825.70  154.342   11.750  155.943   15.337 -1.600800 19.32045 
1 1 1    5   14    7 o  136.538   11.666 15766.10  2556.40 15766.10  2556.40   0.0000   0.0000  136.538   11.666  ?   ?  0.000000 11.66565 
1 1 1    5   14    9 o   93.003   7.4211  7162.05  1109.15  7980.64  1533.47  6264.00  1606.19   97.445   9.8460   85.483   11.919 11.96174 15.45984 
1 1 1    5   14   10 o  164.871   7.0766 22432.25  1890.72 21556.10  2384.30 23916.62  3103.43  160.373   9.2130  167.422   11.509 -7.049118 14.74198 
1 1 1    5   14   11 o   43.859   16.194  1502.29  1520.81  1502.29  1520.81   0.0000   0.0000   43.859   16.194  ?   ?  0.000000 16.19371 
1 1 1    5   14   12 o   43.974   11.136  1715.03  794.391  1707.04  1350.77  1719.25  982.203   44.631   15.392   43.917   12.931 0.7144432 20.10253 
1 1 1    5   14   13 o   60.993   8.3542  3188.08  804.034  3225.64  1563.06  3174.56  937.592   57.779   16.096   60.202   9.9587 -2.422493 18.92737 
1 1 1    5   14   14 f   89.752   8.6763  6849.22  1246.19  6780.02  1501.15  7002.64  2235.17   88.232   10.719   85.739   16.688 2.493111 19.83358 
1 1 1    5   14   15 o   74.291   7.7037  4656.08  913.974  3650.53  1413.07  5379.32  1198.40   62.820   14.213   79.118   9.5394 -16.29839 17.11740 
1 1 1    5   15    0 o  122.769   11.693 12768.47  2298.28 12768.47  2298.28   0.0000   0.0000  122.769   11.693  ?   ?  0.000000 11.69338 
1 1 1    5   15    2 o   56.677   6.3796  2666.33  575.753  2640.66  810.630  2692.46  817.895   55.678   9.3132   56.237   9.2997 -0.5592651 13.16135 
1 1 1    5   15    3 o   42.292   8.8603  1535.67  587.804  1652.02  862.358  1434.70  803.336   43.528   11.889   40.724   11.608 2.804806 16.61631 
1 1 1    5   15    4 o  134.112   9.3779 14996.62  2025.28 13897.02  2391.91 17781.66  3806.67  128.101   11.650  141.865   16.890 -13.76434 20.51808 
1 1 1    5   15    5 o   71.906   11.542  4428.90  1299.47  4574.60  1422.36  3693.34  3195.83   72.782   12.510   65.469   23.580 7.312752 26.69361 
1 1 1    5   15    6 o   45.638   14.132  1781.96  1152.55   0.0000   0.0000  1781.96  1152.55  ?   ?    45.638   14.132 0.000000 14.13216 
1 1 1    5   15    8 o   95.879   7.2421  7630.23  1116.94  8694.54  2004.67  7151.08  1345.05  100.089   12.641   92.159   9.1263 7.930290 15.59150 
1 1 1    5   15    9 o   64.993   9.2841  3606.65  950.036  3734.69  1806.18  3557.68  1117.05   63.025   17.203   63.835   11.207 -0.8102341 20.53159 
1 1 1    5   15   10 o  121.797   7.9747 12390.78  1565.32 13129.32  2468.88 11894.34  2024.17  122.739   12.591  117.923   10.709 4.816010 16.52913 
1 1 1    5   15   11 o   91.710   11.234  7358.24  1634.66  8283.10  2016.29  5584.52  2792.27   96.009   13.318   72.614   21.904 23.39506 25.63482 
1 1 1    5   15   12 o   50.190   12.622  2316.43  1025.59  2316.43  1025.59   0.0000   0.0000   50.190   12.622  ?   ?  0.000000 12.62209 
1 1 1    5   15   13 f   29.755   14.638 -4261.4658  2473.89   0.0000   0.0000 -4261.4658  2473.89  ?   ?    29.755   14.638 0.000000 14.63779 
1 1 1    5   16    0 o   75.551   9.7385  4810.17  1164.54  4810.17  1164.54   0.0000   0.0000   75.551   9.7385  ?   ?  0.000000 9.738503 
1 1 1    5   16    1 o   31.220   13.584 -122.3863  1284.28 -172.5441  1365.02  264.356  3790.37   31.904   13.940   53.284   23.257 -21.38013 27.11433 
1 1 1    5   16    2 o   46.271   14.678  1815.14  1235.67  2118.97  1325.70 -196.4846  3411.18   49.505   15.128   49.457   21.809 0.4832840E-01 26.54261 
1 1 1    5   16    4 o  193.253   7.2041 30681.43  2256.10 36068.06  2850.75 21652.77  3690.73  209.009   8.4166  158.497   14.531 50.51137 16.79257 
1 1 1    5   16    5 o   94.516   6.8046  7380.53  1035.26  7300.57  1400.29  7476.93  1537.46   93.195   9.4003   94.008   10.259 -0.8131790 13.91430 
1 1 1    5   16    6 o  129.217   6.7067 13794.30  1399.54 12490.34  1783.27 15885.50  2258.31  121.959   9.0882  136.984   10.247 -15.02534 13.69689 
1 1 1    5   16    7 o  117.356   10.522 11737.87  1979.82   0.0000   0.0000 11737.87  1979.82  ?   ?   117.356   10.522 0.000000 10.52211 
1 1 1    5   16    8 o   74.655   10.997  4828.91  1290.61   0.0000   0.0000  4828.91  1290.61  ?   ?    74.655   10.997 0.000000 10.99734 
1 1 1    5   16    9 o   48.061   11.455  2070.08  879.518  1550.99  1513.24  2334.90  1080.82   43.633   16.145   50.565   13.088 -6.932629 20.78361 
1 1 1    5   16   10 o   31.208   10.962  778.313  686.680  581.106  1066.64  917.896  897.373   32.585   13.131   34.254   12.471 -1.668774 18.10979 
1 1 1    5   16   12 f  196.559   9.6552 32862.75  3075.46 34021.03  4509.89 31855.88  4204.82  194.021   14.447  188.491   13.863 5.530594 20.02267 
1 1 1    5   17    0 o  139.817   30.067 19978.60  6610.06   0.0000   0.0000 19978.60  6610.06  ?   ?   139.817   30.067 0.000000 30.06689 
1 1 1    5   17    1 o   82.989   16.430  6181.62  2131.38  6181.62  2131.38   0.0000   0.0000   82.989   16.430  ?   ?  0.000000 16.42965 
1 1 1    5   17    2 o   34.229   11.858  914.790  802.152  816.312  1100.92  1026.24  1171.17   35.695   13.647   38.107   14.183 -2.411915 19.68234 
1 1 1    5   17    3 o   54.665   9.9551  2579.58  849.391  2481.45  1229.61  2669.15  1174.71   52.504   14.137   54.592   13.382 -2.088184 19.46628 
1 1 1    5   17    4 o   29.022   11.268  488.505  758.781  352.864  1113.70  606.015  1036.60   31.915   13.204   33.095   13.074 -1.180073 18.58190 
1 1 1    5   17    5 o  159.743   8.8029 21364.50  2269.98 20439.50  3398.04 22109.95  3050.47  152.653   13.888  160.479   11.813 -7.825668 18.23252 
1 1 1    5   17    6 o   63.664   9.8565  3493.63  984.027  3521.00  1858.19  3482.97  1160.04   60.831   17.750   62.786   11.835 -1.954441 21.33394 
1 1 1    5   17    7 o   37.624   11.913  1236.48  814.200  1090.64  1578.38  1289.36  950.411   40.491   16.090   38.682   12.917 1.809620 20.63323 
1 1 1    5   17    8 o   51.294   16.086  2511.52  1487.97  2511.52  1487.97   0.0000   0.0000   51.294   16.086  ?   ?  0.000000 16.08614 
1 1 1    5   17    9 o   27.227   12.768 -1169.0210  1422.23 -916.4500  1543.37 -2591.0740  3662.16   29.596   13.682   41.654   19.818 -12.05852 24.08255 
1 1 1    5   17   10 o  128.546   6.5165 13718.94  1353.02 15800.44  1928.72 11702.04  1898.56  136.683   8.7536  116.708   10.139 19.97495 13.39510 
1 1 1    5   18    0 o   88.702   11.681  6788.49  1638.23   0.0000   0.0000  6788.49  1638.23  ?   ?    88.702   11.681 0.000000 11.68102 
1 1 1    5   18    1 o  121.612   10.633 12565.37  2074.40   0.0000   0.0000 12565.37  2074.40  ?   ?   121.612   10.633 0.000000 10.63282 
1 1 1    5   18    2 o   50.431   19.203  1981.90  2174.22  1981.90  2174.22   0.0000   0.0000   50.431   19.203  ?   ?  0.000000 19.20286 
1 1 1    5   18    3 o  128.017   14.042 14543.81  2865.33 14543.81  2865.33   0.0000   0.0000  128.017   14.042  ?   ?  0.000000 14.04236 
1 1 1    5   18    4 o  112.203   8.5058 10633.20  1535.09  9270.78  2477.83 11481.83  1955.59   99.968   15.822  115.368   10.578 -15.40022 19.03214 
1 1 1    5   18    5 o   50.800   9.8011  2269.86  777.624  1875.64  1128.36  2626.47  1073.17   45.233   13.979   53.597   12.573 -8.364410 18.80144 
1 1 1    5   18    6 o   54.373   15.929  2814.42  1493.87  2587.61  1567.22  5068.75  4940.93   52.223   16.527   67.264   27.819 -15.04112 32.35806 
1 1 1    5   18    8 o  108.030   7.2290  9754.06  1258.24  8988.07  1726.69 10621.32  1837.30  101.914   10.611  111.039   10.329 -9.125198 14.80785 
1 1 1    5   19    0 o   38.129   13.721  1163.33  1081.76  1170.35  2160.66  1160.97  1249.66   44.700   18.434   39.109   14.632 5.590954 23.53481 
1 1 1    5   19    1 o   95.456   17.172  8698.63  2558.63  8698.63  2558.63   0.0000   0.0000   95.456   17.172  ?   ?  0.000000 17.17185 
1 1 1    5   19    2 o   50.538   14.920  2384.67  1306.11   0.0000   0.0000  2384.67  1306.11  ?   ?    50.538   14.920 0.000000 14.91993 
1 1 1    5   19    3 o   36.466   15.030  619.913  1435.31  619.913  1435.31   0.0000   0.0000   36.466   15.030  ?   ?  0.000000 15.02957 
1 1 1    5   20    0 o   72.780   11.053  4610.15  1262.65  2800.97  1779.03  6446.54  1792.36   54.821   17.636   85.030   13.455 -30.20831 22.18253 
1 1 1    6  -20    0 o   15.943   7.1127 -136.9110  373.456  -2.2197  424.809 -595.1633  783.567   18.488   7.9262   20.896   9.6916 -2.408257 12.52003 
1 1 1    6  -20    1 o   49.764   10.644  2198.07  832.382  2264.83  2808.85  2191.65  871.530   52.842   21.304   49.521   11.131 3.320385 24.03636 
1 1 1    6  -20    2 o   99.233   10.312  8506.05  1634.05  6768.10  3338.28  9053.68  1873.89   78.099   24.030  101.606   11.588 -23.50696 26.67771 
1 1 1    6  -20    3 o   21.615   8.7606  186.402  477.713  383.082  649.008 -46.1561  705.725   26.360   10.367   23.220   10.086 3.140688 14.46383 
1 1 1    6  -20    4 o   62.215   6.5009  3236.75  645.754  3507.39  959.877  3013.00  872.791   63.696   9.5971   59.007   9.4461 4.689121 13.46604 
1 1 1    6  -20    5 o   55.084   10.476  2664.14  900.974  2664.14  900.974   0.0000   0.0000   55.084   10.476  ?   ?  0.000000 10.47609 
1 1 1    6  -20    6 o   30.676   10.295  764.278  603.717  707.553  692.010  944.998  1235.17   30.635   10.979   37.377   14.414 -6.741896 18.11913 
1 1 1    6  -20    7 o  145.128   6.5477 17382.62  1539.91 18251.35  2492.21 16846.11  1958.52  146.249   10.587  141.721   8.5681 4.528519 13.61988 
1 1 1    6  -20    8 f  155.452   6.4730 19908.58  1630.64 19578.59  2380.85 20200.15  2237.91  152.332   9.6950  155.200   8.9358 -2.867310 13.18493 
1 1 1    6  -20    9 f   63.433   8.8323  3414.58  883.272  3646.43  1021.76  2728.99  1757.05   65.199   9.9889   54.760   17.517 10.43918 20.16485 
1 1 1    6  -20   10 o  140.768   12.927 17157.64  2915.86   0.0000   0.0000 17157.64  2915.86  ?   ?   140.768   12.927 0.000000 12.92661 
1 1 1    6  -19    0 o   45.166   18.689  1122.88  2231.43  1122.88  2231.43   0.0000   0.0000   45.166   18.689  ?   ?  0.000000 18.68884 
1 1 1    6  -19    1 o  120.676   9.2256 12299.10  1790.46 11172.71  3123.29 12850.45  2185.16  108.835   18.362  122.245   11.153 -13.40949 21.48409 
1 1 1    6  -19    2 o   75.856   5.4710  4743.25  668.019  4385.27  914.411  5152.97  978.260   72.235   7.9427   78.413   7.8021 -6.178009 11.13374 
1 1 1    6  -19    3 o   43.086   8.0478  1588.93  541.254  1634.22  632.397  1464.87  1046.55   43.408   9.2717   41.416   13.542 1.992214 16.41196 
1 1 1    6  -19    4 o  135.978   7.4542 15344.14  1636.32 15983.51  2245.01 14619.52  2390.01  137.426   10.153  130.680   11.400 6.745804 15.26558 
1 1 1    6  -19    5 o   92.425   5.5622  7027.13  829.208  8113.82  1267.23  6213.45  1096.55   98.580   8.0016   86.208   7.9384 12.37160 11.27135 
1 1 1    6  -19    6 o  168.778   8.3907 23696.79  2294.94 25086.14  3173.60 22173.92  3322.59  171.392   11.493  160.020   12.923 11.37158 17.29432 
1 1 1    6  -19    7 o   94.045   6.9113  7335.01  1045.92  7226.86  1358.64  7492.35  1638.73   92.542   9.1808   93.441   11.035 -0.8985596 14.35487 
1 1 1    6  -19    8 o   48.812   16.192  2102.74  1494.14   0.0000   0.0000  2102.74  1494.14  ?   ?    48.812   16.192 0.000000 16.19154 
1 1 1    6  -19    9 o   31.226   13.064  281.238  1107.62  349.398  2294.24  260.522  1264.79   42.160   18.249   32.800   13.854 9.360214 22.91220 
1 1 1    6  -19   10 o  160.001   8.3878 21433.38  2167.26   0.0000   0.0000 21433.38  2167.26  ?   ?   160.001   8.3878 0.000000 8.387817 
1 1 1    6  -19   11 f  121.675   11.595 12756.01  2258.54   0.0000   0.0000 12756.01  2258.54  ?   ?   121.675   11.595 0.000000 11.59458 
1 1 1    6  -19   12 o   14.980   7.1367 -607.8485  478.255 -464.3178  578.751 -916.9026  849.252   18.034   8.3519   20.541   9.7050 -2.506674 12.80394 
1 1 1    6  -19   13 o  104.351   7.5985  9038.22  1276.10 10026.85  1619.29  7418.04  2072.96  109.340   9.2250   91.663   14.433 17.67712 17.12895 
1 1 1    6  -18    0 o  114.837   7.4280 10960.76  1374.92   0.0000   0.0000 10960.76  1374.92  ?   ?   114.837   7.4280 0.000000 7.427995 
1 1 1    6  -18    1 o   87.068   8.4658  6360.37  1179.38  6360.37  1179.38   0.0000   0.0000   87.068   8.4658  ?   ?  0.000000 8.465782 
1 1 1    6  -18    2 o   42.689   9.1540  1574.69  614.251  1574.69  614.251   0.0000   0.0000   42.689   9.1540  ?   ?  0.000000 9.153997 
1 1 1    6  -18    3 o   79.852   10.402  5435.36  1314.07  3393.78  2632.44  6112.93  1516.53   61.228   21.466   84.362   11.384 -23.13322 24.29774 
1 1 1    6  -18    4 o   76.161   5.6229  4774.29  689.071  5623.00  1047.10  4126.00  915.157   82.080   7.9727   70.134   8.2074 11.94675 11.44228 
1 1 1    6  -18    5 o  180.381   7.6297 26869.70  2230.24 26149.51  2793.26 28136.24  3704.24  176.627   9.7972  181.221   12.694 -4.593597 16.03478 
1 1 1    6  -18    6 f  119.281   18.408 13008.49  3443.68 13008.49  3443.68   0.0000   0.0000  119.281   18.408  ?   ?  0.000000 18.40780 
1 1 1    6  -18    7 o  160.392   11.858 21917.49  3060.15   0.0000   0.0000 21917.49  3060.15  ?   ?   160.392   11.858 0.000000 11.85752 
1 1 1    6  -18    8 o   35.028   8.3735  1056.35  468.862  971.797  568.334  1236.49  829.597   33.740   9.8083   38.230   12.015 -4.490490 15.50993 
1 1 1    6  -18    9 o   98.012   5.7048  7887.81  902.170  7853.02  1366.59  7914.69  1201.09   96.924   8.7965   97.669   7.6497 -0.7455597 11.65746 
1 1 1    6  -18   10 o   59.448   7.5240  2956.98  708.616  3237.45  872.604  2413.84  1214.30   61.858   8.9662   52.112   14.056 9.746071 16.67238 
1 1 1    6  -18   11 o  175.065   8.4753 25416.67  2404.41 26710.56  3337.23 24020.05  3467.18  177.314   11.680  167.271   12.890 10.04274 17.39456 
1 1 1    6  -18   12 o   81.597   8.2336  5581.00  1073.83  5581.00  1073.83   0.0000   0.0000   81.597   8.2336  ?   ?  0.000000 8.233553 
1 1 1    6  -18   13 o   83.592   6.8561  5804.51  920.576  5949.50  1168.73  5567.51  1494.21   84.016   8.7107   79.943   11.896 4.072830 14.74454 
1 1 1    6  -18   14 o  158.774   6.5910 20750.14  1695.84 22101.74  2028.98 17617.71  3088.83  163.415   7.6618  142.238   13.565 21.17761 15.57916 
1 1 1    6  -18   15 o   23.276   8.3494  383.616  400.285  539.915  419.282 -1224.9150  1345.06   26.036   8.5744   26.525   12.432 -0.4890270 15.10206 
1 1 1    6  -18   16 o   57.276   6.9676  2736.77  633.392  2614.70  718.403  3162.89  1342.30   55.657   8.2118   59.520   14.128 -3.862904 16.34125 
1 1 1    6  -17    0 o   65.692   12.346  3740.20  1266.05   0.0000   0.0000  3740.20  1266.05  ?   ?    65.692   12.346 0.000000 12.34600 
1 1 1    6  -17    3 o  121.242   9.3807 12227.68  1828.73 12227.68  1828.73   0.0000   0.0000  121.242   9.3807  ?   ?  0.000000 9.380716 
1 1 1    6  -17    6 o   87.506   9.2728  6389.22  1294.90   0.0000   0.0000  6389.22  1294.90  ?   ?    87.506   9.2728 0.000000 9.272809 
1 1 1    6  -17    7 o  185.042   7.1507 28060.67  2144.26 19355.36  2899.94 38561.07  3184.94  151.761   11.887  216.168   9.0919 -64.40700 14.96510 
1 1 1    6  -17    9 f   67.593   6.3356  3770.89  685.879  4137.28  884.745  3219.05  1085.80   70.493   7.8797   61.149   11.376 9.343834 13.83838 
1 1 1    6  -17   10 o  180.279   6.9899 26688.72  2042.09 28356.68  3462.48 25799.11  2528.69  183.307   11.717  176.325   8.8781 6.981827 14.70095 
1 1 1    6  -17   11 o  183.038   6.4771 27482.52  1921.21 28407.53  2841.78 26703.83  2607.33  184.554   9.5345  179.422   8.9673 5.131607 13.08894 
1 1 1    6  -17   12 o   89.704   6.7738  6641.62  977.437  6921.01  2826.35  6603.66  1041.71   85.868   20.580   89.325   7.2593 -3.456497 21.82255 
1 1 1    6  -17   13 o  114.380   9.2707 10927.72  1703.60 10927.72  1703.60   0.0000   0.0000  114.380   9.2707  ?   ?  0.000000 9.270715 
1 1 1    6  -17   14 o   35.484   7.6051  1077.64  424.166  1122.16  459.490  821.057  1103.15   36.150   8.0501   35.764   13.664 0.3864517 15.85894 
1 1 1    6  -17   15 o   49.294   5.9297  2022.42  464.176  2122.10  518.918  1623.30  1038.30   50.379   6.5084   43.172   13.421 7.206955 14.91573 
1 1 1    6  -17   16 o   78.894   10.012  5289.26  1251.24  5289.26  1251.24   0.0000   0.0000   78.894   10.012  ?   ?  0.000000 10.01226 
1 1 1    6  -17   17 o   47.803   6.7123  1911.71  505.653  1950.91  556.491  1726.13  1210.94   48.152   7.3658   45.041   14.556 3.111286 16.31381 
1 1 1    6  -16    0 o  121.270   5.6357 12031.71  1107.53 11439.74  1360.49 13194.79  1907.00  117.693   7.1674  125.587   9.4393 -7.893715 11.85207 
1 1 1    6  -16    1 o  129.716   5.6453 13765.20  1186.69 13831.25  1982.24 13728.30  1481.51  128.550   9.5843  128.993   7.1149 -0.4429779 11.93649 
1 1 1    6  -16    2 o  151.435   10.936 19330.30  2665.63   0.0000   0.0000 19330.30  2665.63  ?   ?   151.435   10.936 0.000000 10.93577 
1 1 1    6  -16    3 o  117.013   10.117 11500.57  1899.50   0.0000   0.0000 11500.57  1899.50  ?   ?   117.013   10.117 0.000000 10.11680 
1 1 1    6  -16    4 o  152.222   10.579 19451.96  2593.31 19451.96  2593.31   0.0000   0.0000  152.222   10.579  ?   ?  0.000000 10.57860 
1 1 1    6  -16    5 o  155.606   10.701 20317.91  2681.91 20317.91  2681.91   0.0000   0.0000  155.606   10.701  ?   ?  0.000000 10.70065 
1 1 1    6  -16    6 o   25.695   7.2757  556.469  316.681  664.700  405.300  386.827  507.424   28.160   8.3106   24.839   9.3176 3.320646 12.48531 
1 1 1    6  -16    7 o   79.116   5.3031  5128.58  675.972  5194.08  871.450  5029.63  1071.07   79.333   6.8455   77.634   8.6612 1.699516 11.03979 
1 1 1    6  -16    8 o   80.363   5.9126  5301.03  764.593  5380.05  1019.57  5199.48  1155.79   80.560   7.9120   78.865   9.2174 1.694611 12.14739 
1 1 1    6  -16    9 o   49.404   5.3444  2012.11  421.061  2182.83  669.791  1900.56  541.425   50.891   8.4157   47.654   7.2388 3.237461 11.10069 
1 1 1    6  -16   11 o   96.814   6.3873  7690.70  996.473  8334.58  1388.18  7006.23  1431.26  100.305   8.6241   91.600   9.7937 8.704071 13.04959 
1 1 1    6  -16   12 o   57.797   10.328  2851.50  931.815   0.0000   0.0000  2851.50  931.815  ?   ?    57.797   10.328 0.000000 10.32778 
1 1 1    6  -16   13 o   61.981   6.2272  3175.74  617.011  3225.42  743.257  3065.59  1106.65   62.188   7.5286   59.424   11.907 2.764412 14.08732 
1 1 1    6  -16   14 f  138.607   9.9371 16062.22  2217.21 16062.22  2217.21   0.0000   0.0000  138.607   9.9371  ?   ?  0.000000 9.937051 
1 1 1    6  -16   16 o  118.313   6.6584 11542.08  1271.42 11319.28  1701.34 11823.88  1913.41  116.296   9.1001  118.461   10.063 -2.165230 13.56715 
1 1 1    6  -16   17 o   98.429   6.6976  8012.23  1061.97  8783.74  1377.47  6881.73  1667.43  102.516   8.3645   89.281   11.815 13.23476 14.47616 
1 1 1    6  -16   18 o  140.720   6.3222 16237.00  1441.73 16425.92  1727.88 15804.03  2615.79  140.976   7.5913  136.315   11.962 4.661072 14.16774 
1 1 1    6  -15    0 o  155.419   5.3574 19729.13  1349.31 19477.31  1911.40 19979.28  1905.05  153.783   7.6698  155.792   7.5458 -2.009491 10.75943 
1 1 1    6  -15    1 f  133.340   10.093 14876.43  2164.71   0.0000   0.0000 14876.43  2164.71  ?   ?   133.340   10.093 0.000000 10.09287 
1 1 1    6  -15    2 o   93.968   11.294  7485.13  1685.36  7485.13  1685.36   0.0000   0.0000   93.968   11.294  ?   ?  0.000000 11.29397 
1 1 1    6  -15    3 o   76.685   4.4155  4804.00  546.401  4653.36  792.860  4940.25  754.056   75.094   6.5817   77.496   6.0524 -2.402184 8.941506 
1 1 1    6  -15    4 o  110.155   8.9576 10090.26  1585.16   0.0000   0.0000 10090.26  1585.16  ?   ?   110.155   8.9576 0.000000 8.957579 
1 1 1    6  -15    5 o  149.711   10.498 18739.82  2530.79   0.0000   0.0000 18739.82  2530.79  ?   ?   149.711   10.498 0.000000 10.49788 
1 1 1    6  -15    6 o   84.550   6.7017  5892.38  910.711  5892.38  910.711   0.0000   0.0000   84.550   6.7017  ?   ?  0.000000 6.701690 
1 1 1    6  -15    7 o   17.273   6.8374  133.546  284.038  133.546  284.038   0.0000   0.0000   17.273   6.8374  ?   ?  0.000000 6.837449 
1 1 1    6  -15    8 o   49.475   4.5246  2010.17  358.746  2143.67  532.229  1899.02  485.650   50.735   6.6322   47.741   6.4418 2.993656 9.245717 
1 1 1    6  -15   10 o   45.813   7.6450  1768.34  547.570  2140.53  1082.51  1640.36  634.769   49.521   13.235   43.767   9.2399 5.754326 16.14163 
1 1 1    6  -15   11 o  115.843   7.1768 11029.23  1340.64 12793.05  2322.31 10147.62  1641.84  123.401   11.755  110.576   9.2474 12.82516 14.95653 
1 1 1    6  -15   12 o  143.483   10.026 17074.54  2316.46 17074.54  2316.46   0.0000   0.0000  143.483   10.026  ?   ?  0.000000 10.02553 
1 1 1    6  -15   13 o   93.516   5.2653  7145.76  794.692  3924.18  982.437 13243.64  1351.64   68.487   9.0755  127.155   6.5820 -58.66827 11.21104 
1 1 1    6  -15   14 o  109.962   9.6761 10075.34  1706.70   0.0000   0.0000 10075.34  1706.70  ?   ?   109.962   9.6761 0.000000 9.676142 
1 1 1    6  -15   15 o  138.120   7.2883 15716.91  1625.55 16696.09  2236.67 14620.70  2366.57  141.436   9.8194  131.733   11.192 9.703629 14.88885 
1 1 1    6  -15   16 o   81.164   6.1110  5418.83  797.873  5531.08  1014.58  5236.89  1291.68   81.636   7.7625   78.683   10.384 2.953392 12.96461 
1 1 1    6  -15   17 o   75.816   6.4110  4745.40  780.284  5576.61  1006.03  3490.42  1236.16   81.923   7.6671   63.224   12.508 18.69883 14.67094 
1 1 1    6  -15   19 f   96.758   7.2102  7744.90  1122.43  7028.85  1471.49  8741.24  1735.75   91.235   10.123  101.627   10.700 -10.39205 14.73022 
1 1 1    6  -15   20 o  149.974   5.4910 18383.42  1334.51 15491.50  1655.34 23752.49  2255.51  136.972   7.4860  169.571   8.2080 -32.59918 11.10905 
1 1 1    6  -14    0 o  100.062   6.4022  8222.33  1032.70  8415.70  1532.97  8061.66  1397.34  100.436   9.5329   98.479   8.8504 1.956825 13.00788 
1 1 1    6  -14    1 o  163.047   7.9081 21843.88  2089.48 20977.15  2996.23 22664.48  2915.38  158.050   11.783  164.685   10.987 -6.635178 16.11080 
1 1 1    6  -14    2 o   67.966   3.9958  3768.91  438.170  3464.76  628.989  4055.68  610.745   64.855   6.0547   70.321   5.4007 -5.465042 8.113386 
1 1 1    6  -14    3 o  108.452   6.0536  9634.49  1059.67  9437.43  1477.81  9843.04  1520.31  106.743   8.6166  109.010   8.6780 -2.266609 12.22925 
1 1 1    6  -14    4 o   88.692   6.7633  6471.61  964.752  5612.77  1614.18  6948.88  1203.32   80.982   12.719   91.610   8.1920 -10.62823 15.12904 
1 1 1    6  -14    5 o  145.467   7.0905 17325.49  1671.46   0.0000   0.0000 17325.49  1671.46  ?   ?   145.467   7.0905 0.000000 7.090465 
1 1 1    6  -14    6 o  156.761   7.4062 20137.62  1881.43   0.0000   0.0000 20137.62  1881.43  ?   ?   156.761   7.4062 0.000000 7.406170 
1 1 1    6  -14    7 f   87.647   6.2973  6307.00  888.472  7633.05  1415.92  5445.79  1141.07   95.798   9.2351   80.871   8.8515 14.92715 12.79202 
1 1 1    6  -14    8 o   88.949   10.330  6637.35  1461.31  6637.35  1461.31   0.0000   0.0000   88.949   10.330  ?   ?  0.000000 10.33016 
1 1 1    6  -14    9 o  184.265   7.1261 27820.12  2127.90 27034.57  2614.81 29360.38  3661.45  181.079   8.9108  186.974   12.150 -5.894867 15.06737 
1 1 1    6  -14   10 o   31.710   8.7808  854.390  466.655   0.0000   0.0000  854.390  466.655  ?   ?    31.710   8.7808 0.000000 8.780824 
1 1 1    6  -14   12 o   47.601   8.9061  1926.83  661.755   0.0000   0.0000  1926.83  661.755  ?   ?    47.601   8.9061 0.000000 8.906137 
1 1 1    6  -14   13 o   32.747   9.6184  900.304  544.047   0.0000   0.0000  900.304  544.047  ?   ?    32.747   9.6184 0.000000 9.618425 
1 1 1    6  -14   15 o   6.0343   3.0519 -504.1249  146.053 -479.7022  148.202 -1328.1600  860.854   6.2363   3.1444   19.134   9.2347 -12.89720 9.755348 
1 1 1    6  -14   16 o  127.309   6.9538 13325.11  1429.19 14722.97  2043.07 11985.58  1999.99  133.012   9.5419  119.634   10.420 13.37797 14.12901 
1 1 1    6  -14   18 o  114.640   10.491 11053.65  1927.43   0.0000   0.0000 11053.65  1927.43  ?   ?   114.640   10.491 0.000000 10.49133 
1 1 1    6  -14   19 o  175.170   6.0247 25175.18  1710.20 24798.23  2272.38 25667.60  2597.23  172.985   8.1062  175.225   9.1785 -2.239746 12.24564 
1 1 1    6  -14   20 o   16.042   6.8141   8.1953  308.750   80.584  323.657 -723.8011  1029.21   17.369   7.1453   24.393   11.240 -7.023342 13.31911 
1 1 1    6  -14   21 o   76.584   25.740  5691.88  3774.13   0.0000   0.0000  5691.88  3774.13  ?   ?    76.584   25.740 0.000000 25.73985 
1 1 1    6  -13    0 o  119.021   6.7042 11617.51  1287.81 10097.09  1849.38 13048.77  1794.34  109.951   10.507  125.615   8.8717 -15.66453 13.75179 
1 1 1    6  -13    1 o   85.730   5.7594  6019.78  795.504   0.0000   0.0000  6019.78  795.504  ?   ?    85.730   5.7594 0.000000 5.759439 
1 1 1    6  -13    2 o  186.266   12.107 28994.72  3634.53   0.0000   0.0000 28994.72  3634.53  ?   ?   186.266   12.107 0.000000 12.10657 
1 1 1    6  -13    3 f   58.808   5.9354  2848.46  557.898  3199.42  887.710  2619.34  717.245   61.727   9.1517   55.952   8.1497 5.774368 12.25445 
1 1 1    6  -13    4 o  145.940   4.8831 17332.86  1154.85 17101.73  1646.34 17556.76  1620.39  144.627   7.0245  146.576   6.8218 -1.948853 9.791871 
1 1 1    6  -13    5 o   61.750   4.6637  3119.39  463.243  3033.43  579.083  3272.16  772.002   60.701   5.9639   62.740   7.7584 -2.039406 9.785764 
1 1 1    6  -13    6 o   47.024   6.8595  1844.36  507.333  2941.79  943.688  1398.24  601.678   58.873   10.264   40.422   9.3682 18.45130 13.89690 
1 1 1    6  -13    7 o  200.148   8.6554 32918.44  2807.34   0.0000   0.0000 32918.44  2807.34  ?   ?   200.148   8.6554 0.000000 8.655408 
1 1 1    6  -13    8 o   30.894   8.7351  805.313  456.807   0.0000   0.0000  805.313  456.807  ?   ?    30.894   8.7351 0.000000 8.735082 
1 1 1    6  -13   15 o   99.321   9.3301  8185.04  1484.10  8185.04  1484.10   0.0000   0.0000   99.321   9.3301  ?   ?  0.000000 9.330066 
1 1 1    6  -13   16 o  457.825   30.095 198420.20 22203.80   0.0000   0.0000 198420.20 22203.80  ?   ?   457.825   30.095 0.000000 30.09529 
1 1 1    6  -13   17 o   87.866   9.8827  6471.43  1382.76   0.0000   0.0000  6471.43  1382.76  ?   ?    87.866   9.8827 0.000000 9.882687 
1 1 1    6  -13   18 f  100.898   6.2176  8360.37  1011.67  7801.15  1318.60  9160.64  1577.38   96.890   8.4835  104.770   9.3902 -7.880089 12.65485 
1 1 1    6  -13   19 o  156.898   6.6930 20190.14  1701.73 19776.45  2643.60 20482.86  2223.73  153.512   10.693  157.124   8.7684 -3.611389 13.82872 
1 1 1    6  -13   20 o   21.838   7.9270  328.566  362.151  326.819  387.165  340.794  1024.14   22.178   8.1739   30.932   12.716 -8.753719 15.11643 
1 1 1    6  -13   21 o   78.467   6.5391  5084.23  823.934  5158.96  829.495 -433.6694  7127.64   79.046   6.5341   65.573   29.980 13.47348 30.68337 
1 1 1    6  -12    0 o  289.433   11.998 69363.15  5627.61 67444.55  7955.57 71284.71  7961.72  281.541   17.524  289.854   17.025 -8.313385 24.43221 
1 1 1    6  -12    1 o  128.741   9.4990 13676.91  1967.76   0.0000   0.0000 13676.91  1967.76  ?   ?   128.741   9.4990 0.000000 9.498992 
1 1 1    6  -12    2 o  176.264   6.5443 25326.87  1869.30 25456.41  3262.17 25263.54  2280.92  175.239   11.552  175.779   8.0073 -0.5401306 14.05593 
1 1 1    6  -12    3 o  188.954   8.2755 29207.50  2534.00   0.0000   0.0000 29207.50  2534.00  ?   ?   188.954   8.2755 0.000000 8.275500 
1 1 1    6  -12    4 o  247.186   10.445 50270.59  4184.12 51065.73  5935.53 49485.18  5899.13  246.793   14.911  242.847   15.064 3.945648 21.19616 
1 1 1    6  -12    5 o   37.075   7.3235  1161.06  424.398  1841.04  824.567  916.007  494.997   46.346   11.121   32.911   9.0153 13.43506 14.31603 
1 1 1    6  -12    6 o   71.850   4.8116  4216.11  557.001  3976.83  687.796  4672.06  949.448   69.592   6.1626   75.179   7.9120 -5.587723 10.02879 
1 1 1    6  -12   10 o  176.553   8.0315 25551.01  2297.88 25885.28  3237.42 25211.62  3262.10  176.339   11.390  173.917   11.642 2.422531 16.28674 
1 1 1    6  -12   14 o   81.078   7.8137  5447.18  1013.92  5447.18  1013.92   0.0000   0.0000   81.078   7.8137  ?   ?  0.000000 7.813679 
1 1 1    6  -12   15 o   53.558   7.0901  2388.61  600.235  2580.19  748.134  2042.51  1005.58   55.370   8.6181   48.497   12.659 6.872223 15.31451 
1 1 1    6  -12   16 o   55.848   8.2740  2611.18  726.163  1983.28  909.264  3716.88  1206.60   47.956   11.784   66.014   11.708 -18.05827 16.61151 
1 1 1    6  -12   17 o  204.574   7.8512 34286.30  2602.80 26149.99  3610.60 43088.74  3755.50  176.688   12.695  228.499   10.142 -51.81195 16.24859 
1 1 1    6  -12   18 o  172.609   8.0423 24503.78  2249.58 24199.04  3112.95 24836.86  3254.54  169.936   11.370  171.979   11.748 -2.043976 16.34879 
1 1 1    6  -12   19 o   95.210   5.2976  7418.80  814.129  7725.75  972.650  6700.53  1487.89   96.986   6.2214   89.158   10.499 7.827942 12.20411 
1 1 1    6  -12   20 o   30.932   12.503  400.657  970.236   0.0000   0.0000  400.657  970.236  ?   ?    30.932   12.503 0.000000 12.50318 
1 1 1    6  -12   21 o  123.237   5.9884 12457.30  1195.93 12127.17  1272.40 14958.78  3502.53  121.297   6.4968  128.687   17.228 -7.390419 18.41205 
1 1 1    6  -12   22 o   39.229   13.915  1177.21  1108.77  1177.21  1108.77   0.0000   0.0000   39.229   13.915  ?   ?  0.000000 13.91462 
1 1 1    6  -11    0 o   65.858   5.3267  3548.54  563.624  3387.75  759.073  3746.13  841.447   64.035   7.4544   67.312   7.8621 -3.276733 10.83430 
1 1 1    6  -11    1 o  174.574   6.5136 24807.42  1842.72 23410.28  2256.86 27601.72  3191.68  169.356   8.2233  183.103   10.804 -13.74681 13.57775 
1 1 1    6  -11    2 o  134.821   4.5535 14760.27  994.847 13873.39  1404.99 15652.06  1408.87  130.375   6.6724  138.698   6.2683 -8.322495 9.154858 
1 1 1    6  -11    3 o  140.633   6.9986 16108.07  1594.97 15141.38  2268.06 17053.84  2243.39  135.541   10.405  144.051   9.6662 -8.510620 14.20234 
1 1 1    6  -11    5 o  212.438   9.0336 36897.30  3109.91   0.0000   0.0000 36897.30  3109.91  ?   ?   212.438   9.0336 0.000000 9.033568 
1 1 1    6  -11    7 o  101.664   8.9236  8519.53  1455.28  8519.53  1455.28   0.0000   0.0000  101.664   8.9236  ?   ?  0.000000 8.923554 
1 1 1    6  -11    8 o  342.463   20.503 100619.10 11326.01   0.0000   0.0000 100619.10 11326.01  ?   ?   342.463   20.503 0.000000 20.50259 
1 1 1    6  -11   14 o   59.286   10.121  2982.26  937.456   0.0000   0.0000  2982.26  937.456  ?   ?    59.286   10.121 0.000000 10.12097 
1 1 1    6  -11   15 o   59.148   7.7718  2919.59  726.905  2919.59  726.905   0.0000   0.0000   59.148   7.7718  ?   ?  0.000000 7.771798 
1 1 1    6  -11   16 o   49.988   13.178  2173.66  1082.72   0.0000   0.0000  2173.66  1082.72  ?   ?    49.988   13.178 0.000000 13.17849 
1 1 1    6  -11   17 o   78.361   8.3653  5091.06  1045.86   0.0000   0.0000  5091.06  1045.86  ?   ?    78.361   8.3653 0.000000 8.365268 
1 1 1    6  -11   19 o   70.251   10.079  4174.12  1114.56  4174.12  1114.56   0.0000   0.0000   70.251   10.079  ?   ?  0.000000 10.07909 
1 1 1    6  -11   20 o   20.273   7.9850  194.890  385.573  194.890  385.573   0.0000   0.0000   20.273   7.9850  ?   ?  0.000000 7.984953 
1 1 1    6  -11   21 o  102.052   8.5608  8691.17  1402.69   0.0000   0.0000  8691.17  1402.69  ?   ?   102.052   8.5608 0.000000 8.560828 
1 1 1    6  -11   22 o   97.148   6.4912  7782.10  1016.03   0.0000   0.0000  7782.10  1016.03  ?   ?    97.148   6.4912 0.000000 6.491167 
1 1 1    6  -11   23 o   57.556   6.9043  2758.07  631.122  1901.68  726.926  5379.88  1271.90   46.965   9.8650   79.761   10.064 -32.79580 14.09285 
1 1 1    6  -10    0 o  232.778   8.0595 44140.19  3040.21 42738.78  5257.39 44844.27  3726.47  227.313   14.346  234.325   9.8135 -7.012238 17.38116 
1 1 1    6  -10    1 o  451.667   12.669 167411.30  9272.65 166253.50 13112.61 168569.50 13114.40  447.173   18.095  450.356   17.969 -3.182953 25.50156 
1 1 1    6  -10    2 o   96.799   5.6112  7636.29  876.423  9560.24  1258.28  5823.35  1221.44  108.164   7.2201   84.019   9.1173 24.14512 11.62989 
1 1 1    6  -10    3 o  450.279   12.602 166328.70  9195.62 160415.20 13003.65 172243.91 13005.49  439.235   18.269  455.549   17.617 -16.31369 25.37946 
1 1 1    6  -10    4 o  179.611   6.5593 26229.16  1909.18 26180.35  3297.03 26253.78  2341.73  178.461   11.461  179.540   8.0486 -1.078674 14.00485 
1 1 1    6  -10    5 o  148.717   10.077 18152.71  2414.10 18152.71  2414.10   0.0000   0.0000  148.717   10.077  ?   ?  0.000000 10.07651 
1 1 1    6  -10   15 o  123.606   6.3733 12511.63  1272.27 10692.06  1695.17 14858.56  1925.22  113.544   9.2943  134.083   8.9110 -20.53970 12.87597 
1 1 1    6  -10   16 o   78.290   6.2998  5041.38  792.498  5028.90  995.025  5063.03  1310.59   77.840   8.0021   77.389   10.740 0.4507828 13.39312 
1 1 1    6  -10   19 o   6.6281   3.2847 -314.9813  132.829 -695.9261  249.522 -164.3409  156.909   8.5601   4.2832   9.0326   4.2375 -0.4724970 6.025120 
1 1 1    6  -10   20 o   80.786   4.6906  5335.34  611.422  5808.60  792.542  4639.59  960.951   84.104   5.8515   74.638   8.0734 9.465103 9.970968 
1 1 1    6  -10   21 o   68.849   6.7663  3923.77  745.173  2353.25  1299.46  4693.28  909.589   51.677   14.775   75.170   7.5700 -23.49241 16.60151 
1 1 1    6  -10   22 o   20.186   7.1371  294.381  291.483  609.637  969.281  263.037  305.630   32.562   12.709   19.840   7.2699 12.72213 14.64150 
1 1 1    6  -10   23 o   86.747   6.7366  6212.18  939.578  6619.04  1200.84  5569.89  1508.79   89.110   8.4154   80.526   11.922 8.584312 14.59323 
1 1 1    6   -9    0 f  203.077   6.0924 33499.36  2004.96 33922.32  2834.20 33075.65  2836.70  204.105   8.5688  201.528   8.6860 2.576981 12.20131 
1 1 1    6   -9    1 o  344.976   13.788 97639.09  7708.32 102154.70 10907.19 93133.33 10895.23  350.300   19.288  333.985   20.226 16.31503 27.94852 
1 1 1    6   -9    2 o  209.963   7.3441 35845.63  2498.84 37136.57  3058.44 33253.62  4333.77  213.543   8.8381  200.985   13.382 12.55775 16.03753 
1 1 1    6   -9    3 o  392.938   12.884 126455.00  8204.03 131467.50 14207.01 123947.30 10048.83  395.930   22.233  387.907   15.986 8.022675 27.38303 
1 1 1    6   -9    4 o  256.142   10.758 53564.73  4465.40 55714.66  6309.83 51407.70  6320.25  259.881   15.047  249.397   15.719 10.48416 21.75975 
1 1 1    6   -9   13 o   69.334   9.0202  4009.63  989.483   0.0000   0.0000  4009.63  989.483  ?   ?    69.334   9.0202 0.000000 9.020167 
1 1 1    6   -9   14 f   71.108   7.6074  4183.40  863.022  4183.40  863.022   0.0000   0.0000   71.108   7.6074  ?   ?  0.000000 7.607447 
1 1 1    6   -9   16 o   60.965   5.0646  3047.77  495.828  2792.84  675.487  3345.59  730.108   57.943   7.3599   63.525   7.2206 -5.582581 10.31043 
1 1 1    6   -9   17 o  152.107   7.3367 18968.57  1808.44 19705.17  2543.19 18215.14  2572.08  153.858   10.259  147.680   10.823 6.178772 14.91239 
1 1 1    6   -9   18 o   49.504   3.7878  2002.50  301.562  2047.83  438.353  1961.77  415.509   49.833   5.5209   48.790   5.3425 1.042709 7.682645 
1 1 1    6   -9   19 f  111.897   6.1275 10242.04  1106.89 10242.04  1106.89   0.0000   0.0000  111.897   6.1275  ?   ?  0.000000 6.127515 
1 1 1    6   -9   20 o  142.324   7.4508 16671.55  1712.47 16587.77  2552.88 16740.09  2309.05  140.562   11.303  141.696   10.123 -1.133942 15.17311 
1 1 1    6   -9   21 o  227.088   6.8274 42272.15  2512.50 43077.25  3577.84 41488.85  3529.08  227.912   9.6872  223.644   9.7375 4.268143 13.73540 
1 1 1    6   -9   22 f  101.291   9.9190  8650.50  1607.27   0.0000   0.0000  8650.50  1607.27  ?   ?   101.291   9.9190 0.000000 9.919002 
1 1 1    6   -9   23 o   90.457   5.7945  6726.65  844.937  5220.38  1622.55  7287.09  989.722   77.151   13.468   93.984   6.5391 -16.83301 14.97132 
1 1 1    6   -8    0 o  391.519   15.745 126040.60  9989.97 119534.90 14130.32 132541.91 14125.58  377.425   23.215  398.197   21.975 -20.77185 31.96674 
1 1 1    6   -8    1 o  161.277   6.1498 21121.96  1607.27 20909.48  2784.92 21228.09  1968.13  159.736   10.822  161.594   7.5158 -1.858566 13.17620 
1 1 1    6   -8    2 o  430.105   13.859 151557.50  9659.74 154771.70 16731.12 149950.41 11830.74  429.253   24.150  426.589   17.114 2.663666 29.59937 
1 1 1    6   -8    3 o  199.079   12.433 32521.90  3990.96   0.0000   0.0000 32521.90  3990.96  ?   ?   199.079   12.433 0.000000 12.43295 
1 1 1    6   -8    4 o  186.390   8.4073 28264.85  2539.41 32565.44  3588.56 23951.23  3593.99  199.455   11.147  170.596   13.100 28.85945 17.20098 
1 1 1    6   -8   12 o  190.948   12.137 30194.25  3736.27 30194.25  3736.27   0.0000   0.0000  190.948   12.137  ?   ?  0.000000 12.13746 
1 1 1    6   -8   13 o   53.056   6.9068  2334.48  579.758   0.0000   0.0000  2334.48  579.758  ?   ?    53.056   6.9068 0.000000 6.906755 
1 1 1    6   -8   14 o  234.477   14.458 46233.56  5466.92   0.0000   0.0000 46233.56  5466.92  ?   ?   234.477   14.458 0.000000 14.45803 
1 1 1    6   -8   15 o  172.615   6.4182 24315.02  1795.35 24745.88  3102.82 24098.16  2201.28  172.569   11.155  171.526   7.9194 1.043320 13.68025 
1 1 1    6   -8   16 o   90.315   7.9612  6737.90  1153.26  6737.90  1153.26   0.0000   0.0000   90.315   7.9612  ?   ?  0.000000 7.961159 
1 1 1    6   -8   17 o  188.510   6.8626 29086.00  2096.43 28664.61  2573.89 29916.53  3613.49  186.636   8.5102  188.969   11.860 -2.332642 14.59742 
1 1 1    6   -8   18 o   91.910   4.7276  6894.57  701.754  7100.74  861.773  6488.77  1209.04   93.120   5.7387   88.424   8.5439 4.696266 10.29230 
1 1 1    6   -8   20 o   15.092   7.1763 -601.7795  478.869 -847.5876  969.930 -522.5502  550.662   23.014   10.711   17.170   8.0173 5.843786 13.37884 
1 1 1    6   -8   21 o  135.118   7.1772 15030.86  1565.90 17243.58  2189.50 12714.04  2240.41  143.941   9.4388  122.743   11.394 21.19810 14.79535 
1 1 1    6   -8   22 o   55.215   11.530  2651.20  998.413   0.0000   0.0000  2651.20  998.413  ?   ?    55.215   11.530 0.000000 11.53044 
1 1 1    6   -8   23 o   62.310   6.7299  3231.29  668.757  3648.30  852.713  2564.94  1077.91   65.866   8.1639   53.782   12.590 12.08428 15.00534 
1 1 1    6   -8   24 o  114.576   9.4773 10985.67  1743.88 10985.67  1743.88   0.0000   0.0000  114.576   9.4773  ?   ?  0.000000 9.477288 
1 1 1    6   -7    1 o  333.551   10.998 90736.20  5944.94 94145.64  7279.17 83906.81 10302.21  339.265   13.240  317.750   20.111 21.51501 24.07804 
1 1 1    6   -7    2 o  265.225   11.040 57368.99  4745.00 59307.64  6705.81 55424.97  6715.09  268.401   15.483  259.281   16.061 9.120300 22.30870 
1 1 1    6   -7    3 o   76.482   7.3249  4796.48  896.757  4796.48  896.757   0.0000   0.0000   76.482   7.3249  ?   ?  0.000000 7.324897 
1 1 1    6   -7    4 o  156.678   10.383 20091.37  2621.19 20091.37  2621.19   0.0000   0.0000  156.678   10.383  ?   ?  0.000000 10.38253 
1 1 1    6   -7   12 o  290.622   12.317 69565.96  5800.65 60137.22  8208.29 78972.07  8198.44  266.570   19.129  307.253   16.526 -40.68292 25.27888 
1 1 1    6   -7   14 o   74.341   3.9151  4500.87  469.998  4273.51  667.953  4723.82  661.450   72.215   5.7555   75.995   5.4062 -3.779968 7.896391 
1 1 1    6   -7   15 o   29.146   8.5270  709.473  428.337   0.0000   0.0000  709.473  428.337  ?   ?    29.146   8.5270 0.000000 8.527039 
1 1 1    6   -7   16 o   15.399   5.5625  160.190  178.005   0.0000   0.0000  160.190  178.005  ?   ?    15.399   5.5625 0.000000 5.562454 
1 1 1    6   -7   17 o  167.771   8.1141 23112.90  2206.03 23112.90  2206.03   0.0000   0.0000  167.771   8.1141  ?   ?  0.000000 8.114086 
1 1 1    6   -7   18 o   14.675   5.7661  100.928  200.609  164.156  438.049   84.148  225.664   20.876   8.4142   15.033   6.0463 5.842596 10.36130 
1 1 1    6   -7   19 o   22.509   6.5402  421.810  252.757  217.948  546.644  477.247  285.059   23.462   9.4195   23.926   6.9437 -0.4643135 11.70228 
1 1 1    6   -7   20 o  260.198   11.107 56128.32  4683.54   0.0000   0.0000 56128.32  4683.54  ?   ?   260.198   11.107 0.000000 11.10745 
1 1 1    6   -7   21 o  147.973   10.474 18326.01  2495.44 18326.01  2495.44   0.0000   0.0000  147.973   10.474  ?   ?  0.000000 10.47426 
1 1 1    6   -7   22 o  210.494   7.3551 36421.13  2508.92 43771.20  4500.26 33106.34  3022.17  227.608   12.246  199.818   9.3331 27.78958 15.39715 
1 1 1    6   -7   23 o   21.376   7.1031  358.607  287.502  425.878  473.953  319.441  361.636   24.827   9.0598   21.671   7.9130 3.156181 12.02891 
1 1 1    6   -7   24 o  139.505   7.3701 16068.37  1660.27 19185.57  2668.85 14100.42  2120.55  150.809   10.996  129.556   10.182 21.25333 14.98659 
1 1 1    6   -6    0 o   60.046   3.2248  2931.46  312.640  2904.05  442.554  2958.77  441.728   59.655   4.6138   60.223   4.5601 -0.5679550 6.486974 
1 1 1    6   -6    1 o  103.725   4.5601  8727.21  766.507  8087.55  1324.50  9049.31  939.886   99.381   8.3002  105.451   5.5193 -6.069572 9.967697 
1 1 1    6   -6    3 o   76.964   7.3313  4856.29  903.322  4856.29  903.322   0.0000   0.0000   76.964   7.3313  ?   ?  0.000000 7.331291 
1 1 1    6   -6    4 o  139.304   9.7264 15875.45  2181.92 15875.45  2181.92   0.0000   0.0000  139.304   9.7264  ?   ?  0.000000 9.726423 
1 1 1    6   -6   10 o  230.025   13.934 43585.80  5169.63   0.0000   0.0000 43585.80  5169.63  ?   ?   230.025   13.934 0.000000 13.93420 
1 1 1    6   -6   11 f  106.215   5.5371  9188.33  949.766 10856.10  1355.51  7579.95  1331.16  115.278   7.2937   96.052   8.6446 19.22572 11.31051 
1 1 1    6   -6   12 o   32.251   5.2116  866.442  263.092  959.877  408.407  800.163  343.973   33.659   7.6598   30.742   7.0542 2.917009 10.41317 
1 1 1    6   -6   13 o  328.386   9.4115 88287.02  5008.40 86487.70  7084.11 90085.16  7081.78  323.253   13.523  330.051   13.241 -6.798279 18.92603 
1 1 1    6   -6   14 o  234.851   14.417 46168.31  5460.28 46168.31  5460.28   0.0000   0.0000  234.851   14.417  ?   ?  0.000000 14.41689 
1 1 1    6   -6   15 o   38.515   3.9570  1217.69  243.468  1284.84  349.605  1154.46  339.259   39.322   5.6485   37.205   5.8175 2.117229 8.108553 
1 1 1    6   -6   16 o   67.167   5.6570  3701.60  610.008   0.0000   0.0000  3701.60  610.008  ?   ?    67.167   5.6570 0.000000 5.657026 
1 1 1    6   -6   17 o   26.324   7.3513  583.594  325.626   0.0000   0.0000  583.594  325.626  ?   ?    26.324   7.3513 0.000000 7.351252 
1 1 1    6   -6   18 o  130.438   9.9391 14168.63  2085.08 14168.63  2085.08   0.0000   0.0000  130.438   9.9391  ?   ?  0.000000 9.939076 
1 1 1    6   -6   19 o  124.413   6.7508 12690.69  1355.96 12690.69  1355.96   0.0000   0.0000  124.413   6.7508  ?   ?  0.000000 6.750786 
1 1 1    6   -6   20 o  215.653   9.5239 38295.36  3328.33 39100.25  4675.97 37468.77  4738.60  215.830   13.436  210.984   13.938 4.845413 19.35939 
1 1 1    6   -6   21 o  192.835   6.0492 30401.68  1890.33 31295.80  2689.08 29528.20  2657.87  194.796   8.5186  189.155   8.6708 5.640945 12.15523 
1 1 1    6   -6   22 o  124.780   5.0034 12698.75  1011.73 13127.07  1472.23 12315.46  1392.68  126.221   7.2276  122.292   7.0574 3.929420 10.10179 
1 1 1    6   -6   24 o   43.290   7.4314  1586.00  502.556  2259.62  1443.44  1493.08  536.098   50.679   15.835   41.801   8.2070 8.878113 17.83586 
1 1 1    6   -5    0 f  192.186   8.4244 30058.35  2623.71 29419.32  3706.27 30700.29  3714.71  189.309   12.145  193.451   11.907 -4.141678 17.00858 
1 1 1    6   -5    1 o  176.886   7.9412 25449.67  2276.35 29741.68  3219.16 21157.17  3219.34  190.672   10.458  160.358   12.487 30.31422 16.28802 
1 1 1    6   -5    2 o  391.316   15.445 125810.80  9794.39 118761.40 13846.83 132869.41 13855.90  376.520   22.801  399.037   21.507 -22.51688 31.34379 
1 1 1    6   -5    3 o   69.274   7.7331  3949.32  853.303  3949.32  853.303   0.0000   0.0000   69.274   7.7331  ?   ?  0.000000 7.733085 
1 1 1    6   -5    4 o  298.518   9.8095 72569.97  4745.42 72535.75  5813.73 72638.27  8214.22  298.069   12.036  296.652   17.160 1.416077 20.96035 
1 1 1    6   -5   10 o  175.018   7.8725 24915.89  2232.81 24859.19  3162.81 24972.22  3152.56  174.110   11.270  174.518   11.206 -0.4079437 15.89345 
1 1 1    6   -5   11 o  141.040   6.9649 16174.61  1591.90 14253.72  2256.41 18078.14  2246.19  131.671   10.666  148.609   9.3751 -16.93817 14.20090 
1 1 1    6   -5   12 o   80.950   4.3127  5333.40  563.701  5731.84  977.084  5134.62  690.133   83.596   7.2854   79.319   5.4012 4.277214 9.069161 
1 1 1    6   -5   13 o  367.861   14.905 112317.20  8885.55 111460.10 12560.71 113175.80 12571.44  361.257   21.554  364.170   21.396 -2.912933 30.37045 
1 1 1    6   -5   14 o  134.641   5.5268 14748.85  1205.90 14675.68  1472.96 14897.57  2100.02  133.997   6.8056  134.413   9.7064 -0.4161224 11.85456 
1 1 1    6   -5   15 o  161.063   10.790 21500.50  2799.96 21500.50  2799.96   0.0000   0.0000  161.063   10.790  ?   ?  0.000000 10.78993 
1 1 1    6   -5   16 o   80.420   5.3872  5290.28  698.014  5528.09  1000.44  5064.71  974.355   81.838   7.6317   78.272   7.7849 3.565254 10.90175 
1 1 1    6   -5   18 o   32.320   6.6409  885.412  336.184   0.0000   0.0000  885.412  336.184  ?   ?    32.320   6.6409 0.000000 6.640915 
1 1 1    6   -5   19 o  172.254   11.456 24808.57  3179.66 24808.57  3179.66   0.0000   0.0000  172.254   11.456  ?   ?  0.000000 11.45614 
1 1 1    6   -5   20 o  130.946   6.9500 14052.72  1469.52 14052.72  1469.52   0.0000   0.0000  130.946   6.9500  ?   ?  0.000000 6.950013 
1 1 1    6   -5   21 f   88.770   6.3803  6478.94  911.703   0.0000   0.0000  6478.94  911.703  ?   ?    88.770   6.3803 0.000000 6.380264 
1 1 1    6   -5   22 o  105.737   10.528  9409.02  1779.92  9409.02  1779.92   0.0000   0.0000  105.737   10.528  ?   ?  0.000000 10.52769 
1 1 1    6   -5   23 o  116.284   5.4293 11069.32  1023.10 15437.85  2063.62  9645.62  1178.07  135.631   9.4479  108.044   6.7625 27.58723 11.61873 
1 1 1    6   -5   24 o   87.265   5.2788  6248.46  742.987  6260.94  1280.35  6242.12  912.309   86.236   9.3095   86.936   6.5233 -0.6996613 11.36749 
1 1 1    6   -4    0 o  356.624   9.9875 103822.70  5771.99 103345.00  8162.19 104300.50  8163.46  354.454   14.210  356.113   14.146 -1.658752 20.05062 
1 1 1    6   -4    1 o  260.023   10.829 55257.49  4563.02 55959.30  6449.14 54553.95  6457.05  260.112   15.368  256.738   15.594 3.373627 21.89383 
1 1 1    6   -4    2 o  105.006   8.5483  9038.24  1441.99  9038.24  1441.99   0.0000   0.0000  105.006   8.5483  ?   ?  0.000000 8.548308 
1 1 1    6   -4    3 o  340.121   10.572 94403.05  5826.78 112167.40 10104.62 85553.36  7131.97  368.711   16.911  323.031   13.624 45.67996 21.71662 
1 1 1    6   -4    4 o  338.886   10.974 93701.02  6026.50 93905.63  7381.78 93292.08 10435.78  338.668   13.450  335.214   19.292 3.454407 23.51811 
1 1 1    6   -4    5 o  375.907   11.903 115352.00  7251.07 106885.10 12554.30 119590.50  8882.46  358.150   21.734  382.110   14.345 -23.95963 26.04062 
1 1 1    6   -4    6 o  381.632   21.990 121241.90 13541.77   0.0000   0.0000 121241.90 13541.77  ?   ?   381.632   21.990 0.000000 21.98960 
1 1 1    6   -4    7 o  246.718   10.151 49575.84  4058.63 46297.18  5733.42 52869.06  5746.14  237.245   14.990  253.813   14.025 -16.56799 20.52783 
1 1 1    6   -4    8 o  209.788   9.1948 35817.68  3125.92 37556.46  4408.22 34059.03  4433.33  214.013   12.769  203.621   13.512 10.39212 18.59084 
1 1 1    6   -4    9 o  298.762   17.474 73775.85  8423.07   0.0000   0.0000 73775.85  8423.07  ?   ?   298.762   17.474 0.000000 17.47370 
1 1 1    6   -4   11 o   86.189   4.6212  6045.04  643.092  6056.20  1100.31  6039.25  792.555   85.900   7.9961   86.049   5.7162 -0.1485291 9.829153 
1 1 1    6   -4   12 o  407.431   23.899 141346.59 15710.47   0.0000   0.0000 141346.59 15710.47  ?   ?   407.431   23.899 0.000000 23.89920 
1 1 1    6   -4   13 o  209.092   9.0367 35726.36  3062.00 33567.06  4325.27 37895.79  4335.40  201.259   13.337  214.160   12.547 -12.90140 18.31139 
1 1 1    6   -4   14 o  128.278   4.4283 13366.79  920.541 13239.15  1301.06 13494.74  1302.63  127.501   6.2969  128.731   6.2443 -1.230270 8.868032 
1 1 1    6   -4   15 o   39.211   4.4749  1265.77  279.252  1293.10  361.950  1225.58  438.934   39.424   5.8423   38.096   7.3765 1.327797 9.409852 
1 1 1    6   -4   16 o  197.536   8.9244 32060.82  2856.80 29325.55  4053.72 34759.70  4026.67  186.836   13.479  204.110   12.230 -17.27440 18.20065 
1 1 1    6   -4   17 o  185.122   5.9750 27955.27  1792.46 27231.03  2535.03 28679.37  2534.80  182.058   8.5925  186.903   8.3690 -4.844879 11.99460 
1 1 1    6   -4   18 o  216.466   13.827 39714.52  4824.90   0.0000   0.0000 39714.52  4824.90  ?   ?   216.466   13.827 0.000000 13.82659 
1 1 1    6   -4   19 o  108.278   9.3186  9749.12  1619.18   0.0000   0.0000  9749.12  1619.18  ?   ?   108.278   9.3186 0.000000 9.318627 
1 1 1    6   -4   20 o  201.865   8.8000 33487.04  2878.73 33487.04  2878.73   0.0000   0.0000  201.865   8.8000  ?   ?  0.000000 8.800020 
1 1 1    6   -4   21 o   74.266   11.301  4697.07  1317.20  4697.07  1317.20   0.0000   0.0000   74.266   11.301  ?   ?  0.000000 11.30119 
1 1 1    6   -4   23 o   42.726   5.4363  1517.70  367.878  1641.44  559.603  1423.53  488.193   43.836   8.1784   40.871   7.6521 2.964500 11.20004 
1 1 1    6   -4   24 o   97.796   6.8775  7910.21  1083.02  7909.24  1469.11  7911.37  1602.85   96.918   9.4751   96.562   10.408 0.3561554 14.07458 
1 1 1    6   -3    0 o  197.471   8.6682 31809.73  2773.89 32471.58  3918.54 31144.94  3927.21  198.491   12.242  194.298   12.540 4.192810 17.52452 
1 1 1    6   -3    1 o  230.749   9.5720 43488.74  3579.29 47891.00  5071.04 39118.12  5052.78  240.992   13.033  217.297   14.431 23.69539 19.44536 
1 1 1    6   -3    2 o  306.760   12.515 77226.46  6221.17 78113.98  8802.69 76340.81  8793.45  306.052   17.826  302.452   18.023 3.599487 25.34916 
1 1 1    6   -3    3 o  172.527   7.8701 24228.25  2200.35 22535.66  3115.05 25913.73  3108.49  165.539   11.687  177.743   10.844 -12.20346 15.94297 
1 1 1    6   -3    4 o  340.549   13.581 95086.66  7494.88 89785.63 10592.93 100400.60 10605.80  328.106   20.018  347.550   18.902 -19.44382 27.53209 
1 1 1    6   -3    5 o   87.380   4.9355  6214.76  696.013  8046.44  1006.42  4535.65  963.595   99.345   6.2838   74.239   8.1432 25.10554 10.28580 
1 1 1    6   -3    6 o  652.316   20.788 352390.59 21974.57 364379.81 26914.85 328420.91 38056.51  660.011   25.164  612.919   38.511 47.09247 46.00355 
1 1 1    6   -3    8 o  136.484   6.5387 15126.67  1446.21 16579.24  2051.19 13690.81  2039.36  142.476   8.9291  129.303   9.8056 13.17343 13.26194 
1 1 1    6   -3    9 o   70.690   4.0618  4065.99  463.348  4906.66  581.520  2604.26  766.802   77.634   4.6436   55.916   8.7492 21.71845 9.905145 
1 1 1    6   -3   10 f  303.633   8.1861 74994.62  4027.94 73489.97  5693.09 76502.73  5699.64  299.956   11.712  306.088   11.491 -6.132507 16.40757 
1 1 1    6   -3   11 o  154.147   10.591 19485.64  2629.61   0.0000   0.0000 19485.64  2629.61  ?   ?   154.147   10.591 0.000000 10.59116 
1 1 1    6   -3   12 o   55.321   5.7277  2512.80  506.047  2492.97  675.374  2538.18  764.134   54.787   7.8296   55.115   8.8553 -0.3282967 11.82028 
1 1 1    6   -3   13 o  214.752   6.2309 37516.46  2168.44 38047.34  3066.93 36985.79  3066.33  215.849   8.7679  212.793   8.8921 3.056168 12.48788 
1 1 1    6   -3   14 o  129.056   5.3891 13544.82  1127.06 13153.78  1384.35 14313.54  1941.00  126.869   6.7577  131.910   9.1363 -5.040970 11.36398 
1 1 1    6   -3   15 o   89.283   5.8423  6520.60  840.641  4761.46  1201.05  8210.05  1177.01   75.430   10.078   99.985   7.3150 -24.55480 12.45262 
1 1 1    6   -3   16 o  160.772   5.3934 21051.94  1405.18 20185.18  1985.77 21921.23  1988.68  156.986   7.8057  163.665   7.4981 -6.679504 10.82365 
1 1 1    6   -3   17 o  210.770   9.3575 36594.89  3196.14 39066.20  4507.25 34095.35  4532.91  215.812   12.948  200.983   14.005 14.82875 19.07311 
1 1 1    6   -3   18 o  136.076   5.6391 15110.22  1243.51 15182.87  1517.82 14961.91  2168.66  135.993   6.9100  134.027   10.058 1.965820 12.20311 
1 1 1    6   -3   19 o  185.949   6.9669 28325.54  2099.37 28097.05  3670.69 28436.61  2559.27  182.633   12.477  185.819   8.4990 -3.186249 15.09686 
1 1 1    6   -3   20 o   23.806   8.7086  377.092  438.298   0.0000   0.0000  377.092  438.298  ?   ?    23.806   8.7086 0.000000 8.708555 
1 1 1    6   -3   22 o  178.473   8.6691 26349.19  2507.28 26349.19  2507.28   0.0000   0.0000  178.473   8.6691  ?   ?  0.000000 8.669089 
1 1 1    6   -3   23 o   59.828   7.1167  2992.17  676.452  3197.57  855.225  2648.93  1105.56   61.385   8.8532   54.601   12.729 6.784119 15.50533 
1 1 1    6   -3   24 o  115.651   7.0234 11060.08  1310.06 11093.50  1759.49 11018.51  1962.52  114.863   9.5389  113.916   10.758 0.9462967 14.37816 
1 1 1    6   -2    0 o  158.349   7.4744 20432.28  1918.00 20432.28  1918.00   0.0000   0.0000  158.349   7.4744  ?   ?  0.000000 7.474413 
1 1 1    6   -2    1 o  237.493   7.0629 45926.98  2718.25 45226.05  3847.27 46625.66  3841.10  235.071   10.099  238.720   9.9291 -3.649597 14.16286 
1 1 1    6   -2    2 o  244.826   14.837 49714.97  5858.65 49714.97  5858.65   0.0000   0.0000  244.826   14.837  ?   ?  0.000000 14.83675 
1 1 1    6   -2    3 o  104.470   5.6088  8891.24  946.073 10655.85  1348.89  7182.73  1327.27  114.197   7.3277   93.441   8.8717 20.75578 11.50659 
1 1 1    6   -2    4 o  202.480   8.7392 33397.10  2867.53 35038.29  4060.38 31764.08  4050.25  206.529   12.186  196.470   12.791 10.05887 17.66649 
1 1 1    6   -2    5 o  264.339   10.920 57020.80  4677.79 57966.99  6620.51 56077.54  6610.29  265.148   15.475  260.705   15.720 4.442963 22.05902 
1 1 1    6   -2    6 o  210.703   12.981 36424.89  4410.94 36424.89  4410.94   0.0000   0.0000  210.703   12.981  ?   ?  0.000000 12.98147 
1 1 1    6   -2    7 o  231.832   7.9828 43687.16  2999.06 43709.08  3666.15 43642.80  5214.31  231.708   9.7637  230.540   14.024 1.168457 17.08782 
1 1 1    6   -2    8 o  336.004   9.7091 91917.65  5286.66 92560.81  7476.23 91274.40  7476.70  336.377   13.715  334.008   13.813 2.368469 19.46565 
1 1 1    6   -2    9 o  407.906   23.531 139266.09 15488.30 139266.09 15488.30   0.0000   0.0000  407.906   23.531  ?   ?  0.000000 23.53070 
1 1 1    6   -2   10 o  475.084   18.957 186726.91 14595.00 188985.59 20632.81 184464.80 20648.08  472.247   27.074  466.264   27.448 5.983124 38.55368 
1 1 1    6   -2   11 o   50.310   4.1251  2066.93  333.354  2074.29  458.508  2058.67  485.518   50.217   5.7372   49.973   6.1235 0.2447205 8.391264 
1 1 1    6   -2   12 f  312.121   8.8927 79440.27  4497.91 80056.18  6360.24 78824.07  6361.78  312.342   12.566  309.897   12.668 2.444763 17.84303 
1 1 1    6   -2   13 o  409.355   13.358 138264.50  8861.21 139366.30 10855.50 136064.41 15340.19  409.137   16.373  397.683   23.914 11.45404 28.98229 
1 1 1    6   -2   14 o  157.608   7.4070 20268.18  1891.79 20330.04  2689.64 20207.62  2661.38  156.924   10.640  156.472   10.558 0.4524841 14.98869 
1 1 1    6   -2   15 o  143.374   4.8854 16718.66  1135.07 17104.00  1605.48 16333.56  1605.00  144.756   6.8440  141.434   7.0027 3.322128 9.791756 
1 1 1    6   -2   16 o  265.386   11.248 58374.16  4837.40 59815.54  6829.92 56923.29  6852.38  265.236   15.965  258.348   16.453 6.887970 22.92529 
1 1 1    6   -2   17 o  188.970   6.9070 29202.47  2115.13 29281.33  2586.60 29043.31  3674.63  188.793   8.4545  186.265   12.242 2.527756 14.87761 
1 1 1    6   -2   18 o   23.278   6.0654  459.080  231.106  496.678  348.428  429.547  308.812   24.732   7.7887   23.089   7.3392 1.643017 10.70178 
1 1 1    6   -2   19 o   44.525   5.2593  1638.53  372.150  1556.87  493.988  1745.70  565.914   42.987   7.3557   45.448   7.9747 -2.461170 10.84912 
1 1 1    6   -2   20 o  109.222   6.8460  9789.75  1205.59  8306.14  1801.35 10993.49  1622.57   99.424   11.385  115.323   8.7473 -15.89878 14.35770 
1 1 1    6   -2   21 o   47.788   8.6317  1939.73  643.857   0.0000   0.0000  1939.73  643.857  ?   ?    47.788   8.6317 0.000000 8.631677 
1 1 1    6   -2   22 o   89.303   8.7669  6661.95  1252.37  6661.95  1252.37   0.0000   0.0000   89.303   8.7669  ?   ?  0.000000 8.766928 
1 1 1    6   -2   23 o  130.636   7.4597 14162.90  1572.65 14162.90  1572.65   0.0000   0.0000  130.636   7.4597  ?   ?  0.000000 7.459676 
1 1 1    6   -2   24 o  165.322   5.7878 22403.60  1550.60 22957.58  2215.00 21871.21  2171.41  166.384   8.2149  162.171   8.2902 4.213440 11.67105 
1 1 1    6   -1    0 o  100.052   8.2206  8223.29  1321.08  8223.29  1321.08   0.0000   0.0000  100.052   8.2206  ?   ?  0.000000 8.220623 
1 1 1    6   -1    1 o  323.232   19.158 88126.14  9990.14 88126.14  9990.14   0.0000   0.0000  323.232   19.158  ?   ?  0.000000 19.15767 
1 1 1    6   -1    2 o  289.897   8.2282 68539.69  3865.48 67851.32  5466.02 69228.35  5467.20  287.475   11.733  290.415   11.617 -2.940002 16.51119 
1 1 1    6   -1    3 o  408.521   23.973 142221.00 15800.84   0.0000   0.0000 142221.00 15800.84  ?   ?   408.521   23.973 0.000000 23.97265 
1 1 1    6   -1    4 o  107.481   4.2264  9372.41  736.140  9902.98  1042.21  8844.18  1039.91  110.262   5.8537  104.149   6.1893 6.112831 8.519030 
1 1 1    6   -1    5 o  163.613   5.2219 21726.09  1384.52 22558.89  1957.45 20892.35  1958.57  166.591   7.2507  160.299   7.5397 6.292297 10.46040 
1 1 1    6   -1    6 o  151.141   5.0686 18534.67  1241.45 20868.12  1758.56 16216.49  1752.80  160.288   6.7702  141.040   7.6980 19.24757 10.25155 
1 1 1    6   -1    7 o  340.843   13.740 95023.78  7589.49 106198.60 10733.33 83849.70 10732.99  358.496   18.539  317.555   20.975 40.94165 27.99341 
1 1 1    6   -1    8 o  236.605   9.9400 45590.19  3811.23 51166.19  5392.36 40024.39  5387.43  249.800   13.369  220.450   15.173 29.34995 20.22259 
1 1 1    6   -1    9 o  185.870   6.0141 28047.88  1811.50 29091.41  2562.35 27005.16  2561.35  189.122   8.3606  182.188   8.6754 6.934036 12.04839 
1 1 1    6   -1   10 o  196.229   5.7977 31261.96  1843.62 29899.90  2597.55 32644.60  2617.10  191.700   8.3615  200.335   8.0614 -8.634705 11.61466 
1 1 1    6   -1   11 f  168.479   8.0239 23099.40  2190.71   0.0000   0.0000 23099.40  2190.71  ?   ?   168.479   8.0239 0.000000 8.023875 
1 1 1    6   -1   12 o  153.870   7.3691 19270.68  1837.48 16561.70  2603.74 21958.36  2593.49  141.753   11.432  163.677   9.8232 -21.92448 15.07260 
1 1 1    6   -1   13 o  100.439   5.9442  8233.05  963.193  7283.48  1372.53  9154.45  1352.02   93.965   9.1289  105.645   7.9557 -11.68009 12.10905 
1 1 1    6   -1   14 o   94.006   4.0922  7176.31  623.405  7280.55  879.571  7071.10  883.698   94.408   5.7770   93.020   5.8928 1.388206 8.252178 
1 1 1    6   -1   15 o  149.393   7.3611 18243.80  1782.10 20116.74  2507.00 16330.67  2533.76  156.004   9.9687  140.102   11.255 15.90179 15.03495 
1 1 1    6   -1   16 o   91.389   4.1122  6788.50  609.008  6733.62  860.189  6843.66  862.349   90.684   5.8852   91.430   5.8509 -0.7467041 8.298702 
1 1 1    6   -1   17 o   80.084   4.0573  5227.02  524.831  5076.94  738.804  5379.90  745.690   78.675   5.8364   81.020   5.7161 -2.345215 8.169288 
1 1 1    6   -1   18 f  111.300   5.1448 10100.57  927.942 10042.76  1147.36 10209.90  1577.77  110.606   6.4290  110.889   8.8539 -0.2833862 10.94183 
1 1 1    6   -1   19 o   64.223   5.8980  3396.03  606.976  3312.57  932.420  3457.41  799.596   62.644   9.4815   64.425   7.8190 -1.781281 12.28964 
1 1 1    6   -1   20 o   62.269   5.9041  3191.02  588.652  2304.13  1041.49  3607.34  713.558   51.535   12.581   66.093   6.7573 -14.55732 14.28049 
1 1 1    6   -1   21 o  139.173   10.849 16279.87  2427.54   0.0000   0.0000 16279.87  2427.54  ?   ?   139.173   10.849 0.000000 10.84927 
1 1 1    6   -1   22 o   29.597   8.5355  741.476  431.956   0.0000   0.0000  741.476  431.956  ?   ?    29.597   8.5355 0.000000 8.535540 
1 1 1    6   -1   23 o  112.149   6.9095 10425.80  1249.63 10425.80  1249.63   0.0000   0.0000  112.149   6.9095  ?   ?  0.000000 6.909506 
1 1 1    6   -1   24 o  123.161   7.3810 12566.86  1466.36 11850.45  2239.40 13104.58  1940.14  117.537   11.922  124.813   9.6676 -7.275230 15.34921 
1 1 1    6    0    0 o   56.201   7.3977  2617.81  657.375   0.0000   0.0000  2617.81  657.375  ?   ?    56.201   7.3977 0.000000 7.397723 
1 1 1    6    0    1 o  175.734   7.6370 25172.64  2174.87 21087.27  3061.13 29336.90  3090.54  159.741   11.911  189.026   10.126 -29.28537 15.63341 
1 1 1    6    0    3 o   98.190   8.1870  7909.05  1290.83  7909.05  1290.83   0.0000   0.0000   98.190   8.1870  ?   ?  0.000000 8.186978 
1 1 1    6    0    4 o  233.150   9.9476 44352.45  3758.47 46819.23  5310.33 41876.45  5320.24  238.401   13.804  225.183   14.659 13.21825 20.13600 
1 1 1    6    0    6 o  113.700   6.2900 10528.42  1154.44 12106.72  1624.32  8917.40  1641.07  121.738   8.2828  104.187   9.8362 17.55145 12.85910 
1 1 1    6    0    7 o  177.763   6.5525 25659.57  1887.57 27682.74  2310.52 21599.88  3272.96  184.561   7.7253  162.155   12.553 22.40552 14.73975 
1 1 1    6    0    8 o   48.812   4.5212  1949.14  353.569  2060.46  671.310  1906.41  415.935   49.617   8.6643   48.166   5.4232 1.451469 10.22162 
1 1 1    6    0    9 f  128.025   4.6702 13296.80  968.915 14472.80  1378.63 12148.96  1362.03  133.497   6.3727  122.093   6.9124 11.40437 9.401663 
1 1 1    6    0   10 o  338.042   13.612 93643.30  7456.47 95550.61 10552.84 91741.62 10537.25  339.043   19.287  332.027   19.671 7.015442 27.54894 
1 1 1    6    0   11 o  280.510   11.481 64349.94  5218.89 66515.16  7389.74 62195.37  7371.55  283.479   16.153  273.896   16.688 9.583313 23.22488 
1 1 1    6    0   12 o   46.480   4.7202  1771.96  350.602  2103.60  610.240  1608.55  428.356   50.243   7.7437   44.058   6.1688 6.185726 9.900457 
1 1 1    6    0   13 o  100.033   4.1063  8123.32  665.662  8158.46  937.427  8087.58  945.401   99.987   5.8105   99.541   5.8870 0.4461288 8.271550 
1 1 1    6    0   14 o   46.879   10.032  1872.99  739.049   0.0000   0.0000  1872.99  739.049  ?   ?    46.879   10.032 0.000000 10.03152 
1 1 1    6    0   15 o  139.675   4.9285 15873.67  1115.55 15977.15  1578.41 15770.39  1576.84  139.840   6.9652  138.747   7.0361 1.092911 9.900503 
1 1 1    6    0   16 o  137.633   5.6205 15441.03  1253.58 15531.54  2162.31 15395.21  1538.51  136.868   9.8142  137.041   6.9506 -0.1726685 12.02613 
1 1 1    6    0   17 o   79.965   5.8265  5245.62  749.839  5245.62  749.839   0.0000   0.0000   79.965   5.8265  ?   ?  0.000000 5.826506 
1 1 1    6    0   18 o   49.089   5.9527  1997.85  463.850  2358.71  734.827  1758.81  598.061   52.749   8.9140   45.498   8.4216 7.250778 12.26305 
1 1 1    6    0   19 o  120.523   4.7167 11827.19  921.224 11659.55  1301.12 11995.70  1304.51  119.175   6.7650  120.905   6.6840 -1.729668 9.510076 
1 1 1    6    0   20 o  234.714   15.091 46903.86  5709.77   0.0000   0.0000 46903.86  5709.77  ?   ?   234.714   15.091 0.000000 15.09149 
1 1 1    6    0   21 o   59.430   4.7451  2898.71  453.176  3107.21  659.859  2712.57  623.465   61.156   6.7718   57.070   6.8801 4.086906 9.653683 
1 1 1    6    0   22 f   32.174   7.7197  887.929  397.354  1044.91  861.011  845.448  447.904   36.153   12.294   31.429   8.5619 4.724270 14.98120 
1 1 1    6    0   23 o  107.521   9.1355  9764.90  1576.69   0.0000   0.0000  9764.90  1576.69  ?   ?   107.521   9.1355 0.000000 9.135495 
1 1 1    6    0   24 o  240.759   16.359 51624.11  6344.79 51624.11  6344.79   0.0000   0.0000  240.759   16.359  ?   ?  0.000000 16.35924 
1 1 1    6    1    0 o  118.770   5.1615 11460.90  993.437  9899.62  1723.39 12237.86  1215.75  109.573   9.8095  122.663   6.1161 -13.09017 11.55995 
1 1 1    6    1    1 f  167.909   11.064 23213.51  2993.65   0.0000   0.0000 23213.51  2993.65  ?   ?   167.909   11.064 0.000000 11.06399 
1 1 1    6    1    2 o  246.930   14.994 50555.20  5971.57   0.0000   0.0000 50555.20  5971.57  ?   ?   246.930   14.994 0.000000 14.99408 
1 1 1    6    1    3 o  225.561   9.6219 41517.90  3517.08 41517.90  3517.08   0.0000   0.0000  225.561   9.6219  ?   ?  0.000000 9.621926 
1 1 1    6    1    4 o  271.075   10.849 59996.49  4765.94 59996.49  4765.94   0.0000   0.0000  271.075   10.849  ?   ?  0.000000 10.84931 
1 1 1    6    1    5 o  226.287   7.7605 41630.06  2845.82 42303.65  4926.60 41292.75  3486.29  226.962   13.455  225.174   9.5541 1.787704 16.50196 
1 1 1    6    1    6 o  142.830   4.7693 16549.01  1103.91 16368.61  1557.96 16730.89  1564.38  141.965   6.7720  143.530   6.7258 -1.564774 9.544463 
1 1 1    6    1    7 o   68.474   3.8018  3813.61  420.202  3828.97  587.912  3797.56  600.807   68.486   5.3395   68.188   5.4835 0.2974854 7.653678 
1 1 1    6    1    8 o   76.114   3.6341  4697.53  448.255  4573.18  618.805  4834.83  650.217   74.899   5.1291   77.012   5.2413 -2.112656 7.333431 
1 1 1    6    1    9 o  144.017   7.1218 16854.76  1662.10 15642.27  2367.60 18033.00  2333.91  138.087   10.663  148.461   9.7553 -10.37436 14.45211 
1 1 1    6    1   10 o  298.921   12.238 73101.02  5928.10 72970.38  8394.40 73231.00  8372.85  296.671   17.538  297.233   17.459 -0.5613098 24.74738 
1 1 1    6    1   11 o  187.199   5.8588 28468.48  1777.33 28439.00  2512.90 28497.99  2514.14  186.857   8.2987  187.051   8.2942 -0.1942444 11.73294 
1 1 1    6    1   12 o  140.680   7.0214 16112.51  1600.71 15786.97  2233.23 16456.47  2295.55  138.561   10.013  141.469   10.079 -2.908676 14.20739 
1 1 1    6    1   13 o  221.977   9.6559 40380.16  3473.44 41588.54  4897.47 39157.16  4927.02  223.664   13.576  216.787   14.101 6.877182 19.57459 
1 1 1    6    1   14 o   70.122   3.9748  4006.52  449.822  3990.50  633.520  4022.80  638.800   69.782   5.6507   70.062   5.6751 -0.2802200 8.008561 
1 1 1    6    1   15 o   83.497   4.8107  5691.44  648.173  5936.28  1136.67  5573.47  789.030   84.650   8.3969   82.461   5.9444 2.189064 10.28808 
1 1 1    6    1   16 o  224.484   9.7849 41606.49  3559.57 40764.90  5051.69 42436.39  5016.48  219.500   14.280  224.235   13.873 -4.734924 19.90914 
1 1 1    6    1   17 o   59.384   5.6950  2904.30  541.322  3003.50  823.399  2828.80  718.390   59.764   8.7622   58.184   7.8168 1.579685 11.74213 
1 1 1    6    1   18 o  106.729   5.0598  9290.33  875.125  9356.68  1508.23  9256.66  1074.50  106.051   8.8571  106.169   6.2731 -0.1186295 10.85356 
1 1 1    6    1   19 o  236.118   10.298 46184.09  3940.45 46681.63  5544.46 45676.30  5601.24  234.367   14.672  231.574   15.007 2.792557 20.98756 
1 1 1    6    1   20 o   37.987   8.4519  1233.89  506.870  544.160  905.373  1548.76  611.721   31.572   12.294   42.527   9.1478 -10.95550 15.32399 
1 1 1    6    1   21 o   53.129   5.8188  2338.08  492.785  2390.80  856.986  2312.04  602.325   52.582   10.426   52.510   7.2738 0.7221985E-01 12.71224 
1 1 1    6    1   22 o  129.189   9.8666 14056.53  2049.99   0.0000   0.0000 14056.53  2049.99  ?   ?   129.189   9.8666 0.000000 9.866585 
1 1 1    6    1   23 o   51.511   7.0230  2233.30  570.962  2548.71  1029.51  2093.20  686.153   53.444   12.161   49.299   8.9169 4.144638 15.07966 
1 1 1    6    1   24 o  147.348   12.775 18777.14  3020.13   0.0000   0.0000 18777.14  3020.13  ?   ?   147.348   12.775 0.000000 12.77454 
1 1 1    6    2    0 o  144.359   4.8615 16921.94  1137.30 16175.28  1606.33 17672.42  1610.44  140.973   7.0314  147.380   6.7429 -6.406265 9.742069 
1 1 1    6    2    1 o  352.466   10.068 101531.20  5750.41 101770.70  8131.44 101291.50  8133.19  351.360   14.281  350.516   14.318 0.8439026 20.22290 
1 1 1    6    2    2 o   63.163   5.2910  3262.23  536.582   0.0000   0.0000  3262.23  536.582  ?   ?    63.163   5.2910 0.000000 5.290955 
1 1 1    6    2    3 o  378.405   15.267 117842.50  9362.18   0.0000   0.0000 117842.50  9362.18  ?   ?   378.405   15.267 0.000000 15.26739 
1 1 1    6    2    4 o  114.934   8.9452 10817.77  1652.96 10817.77  1652.96   0.0000   0.0000  114.934   8.9452  ?   ?  0.000000 8.945231 
1 1 1    6    2    5 o  347.784   20.188 100430.70 11328.89 100430.70 11328.89   0.0000   0.0000  347.784   20.188  ?   ?  0.000000 20.18806 
1 1 1    6    2    6 o  297.823   9.8139 72223.51  4736.48 73346.55  5804.86 69986.40  8192.89  299.775   11.949  291.140   17.446 8.635773 21.14551 
1 1 1    6    2    7 o  334.273   13.520 91414.59  7323.67 89946.28 10359.70 92881.48 10354.76  329.336   19.498  334.814   19.164 -5.477844 27.33920 
1 1 1    6    2    8 o  346.526   13.973 98367.12  7846.54 98235.84 11100.08 98498.24 11093.28  343.793   20.010  344.271   19.970 -0.4785767 28.27027 
1 1 1    6    2    9 o  124.059   4.3907 12485.25  882.718 11349.58  1220.98 13728.77  1277.65  118.031   6.4075  130.021   6.0638 -11.99013 8.821857 
1 1 1    6    2   10 o  186.505   6.6369 28270.95  2005.92 30238.36  2466.32 24426.17  3447.76  192.763   7.8953  172.266   12.434 20.49706 14.72885 
1 1 1    6    2   11 o  170.262   7.9198 23614.97  2185.19 22935.52  3048.41 24333.13  3134.03  166.956   11.334  171.997   11.307 -5.040222 16.00994 
1 1 1    6    2   12 f  161.272   6.2410 21163.33  1631.05 21420.32  1987.50 20633.29  2854.34  162.088   7.5666  158.117   11.212 3.970428 13.52665 
1 1 1    6    2   13 o  247.517   7.4587 50015.60  2991.75 50894.81  4229.15 49134.87  4232.80  248.771   10.491  244.364   10.689 4.407837 14.97679 
1 1 1    6    2   14 o  168.546   5.6740 23142.45  1549.76 22821.84  2189.29 23464.46  2194.09  166.909   8.0941  169.264   7.9990 -2.355179 11.37970 
1 1 1    6    2   15 o  161.637   7.6089 21407.77  1993.06 21807.76  2843.55 21021.50  2794.31  161.854   10.905  158.891   10.919 2.963043 15.43147 
1 1 1    6    2   16 o   73.601   7.9358  4496.42  931.545   0.0000   0.0000  4496.42  931.545  ?   ?    73.601   7.9358 0.000000 7.935751 
1 1 1    6    2   17 o  108.715   4.4079  9622.53  776.569  9945.32  1098.84  9300.45  1097.63  110.099   6.1838  106.413   6.3948 3.686607 8.895662 
1 1 1    6    2   18 o  115.445   6.8092 10961.98  1268.23 10943.26  1734.04 10983.50  1859.65  114.574   9.4229  114.541   10.123 0.3300476E-01 13.82988 
1 1 1    6    2   19 o   35.110   9.5101  1051.58  554.473   0.0000   0.0000  1051.58  554.473  ?   ?    35.110   9.5101 0.000000 9.510056 
1 1 1    6    2   20 f   93.082   5.2474  7094.53  788.300  7997.40  1382.41  6659.47  959.610   97.957   8.8025   89.888   6.6346 8.068611 11.02285 
1 1 1    6    2   21 o   66.885   10.471  3829.83  1097.70  3829.83  1097.70   0.0000   0.0000   66.885   10.471  ?   ?  0.000000 10.47096 
1 1 1    6    2   22 o  112.156   7.3932 10464.75  1336.19 10202.17  1830.61 10764.16  1954.80  109.331   10.460  112.087   10.900 -2.755371 15.10687 
1 1 1    6    2   23 o   79.534   7.7196  5291.54  982.419  5054.04  1221.30  5726.98  1653.67   76.891   10.041   80.546   13.121 -3.655701 16.52223 
1 1 1    6    3    0 o  277.736   8.0366 62809.09  3617.11 61647.37  5113.25 63972.74  5117.48  274.454   11.497  279.631   11.293 -5.177277 16.11548 
1 1 1    6    3    1 o  358.199   10.034 104706.90  5824.29 103184.80  8234.07 106231.00  8239.50  354.274   14.342  359.537   14.142 -5.263519 20.14174 
1 1 1    6    3    2 o  154.479   5.5582 19374.54  1391.43 22098.84  1712.26 14077.66  2387.54  164.929   6.4064  130.783   11.379 34.14594 13.05825 
1 1 1    6    3    3 o  121.769   9.1179 12139.08  1786.18   0.0000   0.0000 12139.08  1786.18  ?   ?   121.769   9.1179 0.000000 9.117891 
1 1 1    6    3    4 o  264.992   15.775 57849.25  6743.65   0.0000   0.0000 57849.25  6743.65  ?   ?   264.992   15.775 0.000000 15.77520 
1 1 1    6    3    5 o  214.505   13.256 37760.24  4585.37 37760.24  4585.37   0.0000   0.0000  214.505   13.256  ?   ?  0.000000 13.25603 
1 1 1    6    3    6 o  170.656   11.205 23854.04  3081.48 23854.04  3081.48   0.0000   0.0000  170.656   11.205  ?   ?  0.000000 11.20472 
1 1 1    6    3    7 o  323.636   10.602 85398.92  5560.17 87331.50  6814.07 81548.26  9618.45  326.797   12.867  313.557   19.019 13.23929 22.96262 
1 1 1    6    3    8 o  167.975   5.6948 22906.50  1550.18 24173.74  2190.89 21636.04  2193.67  172.410   7.8416  162.859   8.3399 9.550308 11.44749 
1 1 1    6    3    9 o  275.012   16.429 62597.54  7288.50 62597.54  7288.50   0.0000   0.0000  275.012   16.429  ?   ?  0.000000 16.42934 
1 1 1    6    3   11 o   86.396   4.3973  6075.24  613.623  5906.16  841.322  6267.41  896.932   84.997   6.1495   87.544   6.3659 -2.546555 8.851092 
1 1 1    6    3   12 o  249.141   7.4499 50641.50  3007.83 49896.82  4246.03 51391.61  4261.44  246.426   10.633  250.129   10.513 -3.702728 14.95259 
1 1 1    6    3   13 o   78.824   4.1417  5061.54  527.192  4956.35  733.747  5173.79  757.966   77.786   5.8640   79.475   5.9279 -1.688133 8.338230 
1 1 1    6    3   14 o  109.067   6.2793  9740.89  1105.16  9019.33  1583.34 10426.41  1543.28  104.229   9.4777  112.365   8.5393 -8.136230 12.75722 
1 1 1    6    3   15 f  151.527   5.1705 18705.26  1269.64 19291.89  1791.76 18113.66  1799.33  153.494   7.2033  148.485   7.5021 5.009155 10.40043 
1 1 1    6    3   16 o  113.743   6.6824 10626.04  1226.31 10910.54  1680.97 10302.36  1792.98  114.604   9.1268  111.046   10.073 3.558022 13.59300 
1 1 1    6    3   17 o   67.553   6.5818  3774.76  711.366  3795.77  919.451  3743.43  1122.79   67.256   8.6356   66.150   10.850 1.106392 13.86739 
1 1 1    6    3   18 f  134.489   5.0753 14742.85  1106.13 14880.23  1559.91 14603.91  1568.73  134.531   7.1812  133.242   7.2929 1.288437 10.23505 
1 1 1    6    3   19 o  108.873   6.2586  9720.08  1099.56 12301.70  1654.89  7679.52  1471.29  121.969   8.4242   95.917   9.5942 26.05225 12.76781 
1 1 1    6    3   20 o   98.375   6.1690  7966.66  978.482  9357.29  1480.27  6887.51  1304.00  105.859   8.7061   90.623   8.9984 15.23634 12.52064 
1 1 1    6    3   21 o   56.487   5.9729  2644.76  538.456  2538.52  970.441  2692.02  647.224   53.847   11.472   56.712   7.2051 -2.864491 13.54719 
1 1 1    6    3   22 o   95.250   7.4284  7582.84  1137.55  7199.04  1452.79  8191.04  1828.84   91.704   9.9348   96.804   11.909 -5.100151 15.50900 
1 1 1    6    3   23 o   90.739   14.713  7368.81  2089.40   0.0000   0.0000  7368.81  2089.40  ?   ?    90.739   14.713 0.000000 14.71302 
1 1 1    6    4    0 o  276.474   11.469 62439.15  5138.27 61699.48  7275.53 63175.21  7257.74  273.178   16.512  276.516   16.268 -3.338684 23.18008 
1 1 1    6    4    1 o  355.865   20.719 105524.60 11896.45 105524.60 11896.45   0.0000   0.0000  355.865   20.719  ?   ?  0.000000 20.71854 
1 1 1    6    4    2 o  213.578   9.1419 37131.14  3164.07 39689.00  4488.45 34604.46  4461.02  219.997   12.643  205.199   13.491 14.79796 18.48897 
1 1 1    6    4    3 f  393.044   15.744 126797.50 10027.78 126073.20 14187.82 127520.60 14175.04  388.674   22.623  390.984   22.467 -2.309814 31.88363 
1 1 1    6    4    4 o  514.884   16.274 217753.41 13578.59 209282.70 23513.47 221991.59 16632.20  496.502   29.354  518.184   19.807 -21.68265 35.41165 
1 1 1    6    4    5 o  524.185   20.684 227706.50 17570.47   0.0000   0.0000 227706.50 17570.47  ?   ?   524.185   20.684 0.000000 20.68439 
1 1 1    6    4    6 o   96.759   4.9479  7616.20  773.240  6725.78  1291.49  8113.74  965.394   90.473   8.9250   99.789   5.9977 -9.315590 10.75310 
1 1 1    6    4    7 o  292.953   17.340 71017.29  8195.10 71017.29  8195.10   0.0000   0.0000  292.953   17.340  ?   ?  0.000000 17.33953 
1 1 1    6    4    8 o  118.768   9.6811 11575.06  1847.08 11575.06  1847.08   0.0000   0.0000  118.768   9.6811  ?   ?  0.000000 9.681069 
1 1 1    6    4    9 o  180.001   6.6789 26341.52  1948.22 26436.20  2394.00 26155.87  3352.31  180.171   8.1994  178.384   11.661 1.787033 14.25497 
1 1 1    6    4   10 o  126.343   6.6624 13023.37  1359.26 13109.45  1947.76 12941.66  1897.79  126.300   9.5880  125.520   9.3982 0.7807999 13.42593 
1 1 1    6    4   11 o   30.733   6.4422  797.718  310.584  955.934  445.461  648.053  433.257   33.555   8.2500   28.164   8.6553 5.390747 11.95734 
1 1 1    6    4   12 o  202.150   8.9654 33497.40  2936.97 32262.33  4163.18 34721.05  4143.89  196.689   13.137  204.314   12.577 -7.625870 18.18667 
1 1 1    6    4   13 o  212.356   9.3910 37110.60  3231.71 33623.91  4578.33 40573.00  4562.35  199.697   14.241  220.232   12.839 -20.53595 19.17415 
1 1 1    6    4   14 o   66.467   4.2792  3607.59  458.463  3499.42  634.927  3725.44  662.693   65.198   6.0796   67.276   6.1464 -2.078621 8.645185 
1 1 1    6    4   15 o   54.504   7.1590  2474.20  617.023  2349.84  767.842  2700.88  1036.67   52.609   9.3490   55.901   11.814 -3.291351 15.06529 
1 1 1    6    4   16 o   99.442   10.204  8305.86  1621.01   0.0000   0.0000  8305.86  1621.01  ?   ?    99.442   10.204 0.000000 10.20367 
1 1 1    6    4   17 o   63.200   4.5681  3271.02  464.698  3078.28  654.316  3467.18  660.086   60.910   6.7420   64.763   6.3720 -3.852501 9.276692 
1 1 1    6    4   18 o   40.986   7.3678  1418.01  471.369  1245.08  881.555  1487.25  557.807   38.837   12.406   41.777   8.5279 -2.939583 15.05437 
1 1 1    6    4   19 o  108.060   8.9671  9731.08  1556.07   0.0000   0.0000  9731.08  1556.07  ?   ?   108.060   8.9671 0.000000 8.967076 
1 1 1    6    4   20 o   18.946   7.3473  190.656  322.339  141.600  516.684  221.915  412.444   21.952   9.0291   21.074   8.2718 0.8787689 12.24528 
1 1 1    6    4   21 o   74.904   8.0719  4716.47  964.319  4391.40  1194.06  5326.08  1635.17   71.307   10.661   77.332   13.541 -6.025139 17.23421 
1 1 1    6    4   22 o   22.882   9.9332 -55.7491  683.635   68.946  783.616 -453.0076  1398.67   25.447   10.833   30.238   13.606 -4.790569 17.39211 
1 1 1    6    5    0 f  273.174   9.1958 60737.28  4070.86 59055.28  4976.92 64137.45  7076.15  269.040   11.415  279.096   15.709 -10.05630 19.41886 
1 1 1    6    5    1 o  338.966   9.5518 93541.95  5246.84 91520.38  7415.04 95569.10  7425.27  334.450   13.681  341.834   13.404 -7.384155 19.15333 
1 1 1    6    5    2 o  155.987   5.1959 19742.97  1313.43 19147.92  1849.04 20349.01  1866.02  153.506   7.4330  158.256   7.2761 -4.750732 10.40152 
1 1 1    6    5    3 o  209.005   7.4029 35496.75  2507.36 35906.03  3063.22 34665.78  4364.75  210.062   8.9986  205.493   13.176 4.568314 15.95604 
1 1 1    6    5    4 o  249.142   10.452 50593.32  4219.73 48831.57  5942.14 52385.58  5993.38  243.528   15.132  252.371   14.719 -8.843475 21.10943 
1 1 1    6    5    5 o  147.627   7.3693 17713.46  1762.99 16615.87  2426.23 18941.28  2566.13  142.361   10.593  152.065   10.477 -9.703720 14.89901 
1 1 1    6    5    6 o  193.352   12.913 30729.68  4022.74   0.0000   0.0000 30729.68  4022.74  ?   ?   193.352   12.913 0.000000 12.91282 
1 1 1    6    5    7 o  158.440   7.6933 20420.49  1975.30   0.0000   0.0000 20420.49  1975.30  ?   ?   158.440   7.6933 0.000000 7.693254 
1 1 1    6    5    8 o  159.297   7.6616 20652.07  1977.81 20652.07  1977.81   0.0000   0.0000  159.297   7.6616  ?   ?  0.000000 7.661624 
1 1 1    6    5    9 o  168.330   7.8809 23089.68  2149.77 23089.68  2149.77   0.0000   0.0000  168.330   7.8809  ?   ?  0.000000 7.880886 
1 1 1    6    5   10 o  211.911   9.1799 36735.47  3152.45 37941.01  4479.89 35552.96  4436.90  213.975   12.981  206.993   13.298 6.981705 18.58305 
1 1 1    6    5   11 o  100.722   6.3277  8298.05  1027.57  7102.08  1492.18  9376.75  1417.13   92.434   10.127  106.758   8.2555 -14.32389 13.06590 
1 1 1    6    5   12 o   72.326   4.3391  4267.33  506.213  4743.41  705.585  3762.39  726.666   76.081   5.7657   67.554   6.7273 8.526970 8.860048 
1 1 1    6    5   13 o  103.706   5.3904  8788.23  902.774  9062.39  1058.97  8059.05  1727.04  105.166   6.2417   97.959   11.074 7.207764 12.71171 
1 1 1    6    5   14 o  165.681   8.1428 22559.20  2186.25 23664.93  3032.93 21363.19  3154.30  168.308   11.184  159.369   12.309 8.938873 16.63079 
1 1 1    6    5   15 o  173.221   5.8633 24519.40  1645.89 23963.83  2314.12 25088.14  2341.40  170.500   8.3754  174.488   8.2805 -3.987381 11.77766 
1 1 1    6    5   16 o  187.194   8.9453 29031.02  2713.58   0.0000   0.0000 29031.02  2713.58  ?   ?   187.194   8.9453 0.000000 8.945302 
1 1 1    6    5   17 f   96.323   4.7430  7557.83  740.363  7052.68  1032.87  8091.65  1061.79   92.519   6.9396   99.199   6.6434 -6.680748 9.606956 
1 1 1    6    5   18 o  147.345   7.4925 17872.64  1783.14 18787.44  2603.64 17064.53  2447.12  149.831   10.795  142.824   10.650 7.007553 15.16425 
1 1 1    6    5   19 o   80.648   5.8427  5357.89  758.423  5387.59  872.084  5265.71  1536.40   80.657   6.7336   77.702   12.636 2.954910 14.31793 
1 1 1    6    5   20 o   55.237   17.188  2773.09  1702.49   0.0000   0.0000  2773.09  1702.49  ?   ?    55.237   17.188 0.000000 17.18774 
1 1 1    6    5   21 o   49.791   5.9831  2071.89  473.090  2131.91  707.812  2023.42  636.030   49.580   9.1465   48.510   8.3947 1.070744 12.41489 
1 1 1    6    5   22 o   22.615   10.409 -589.8017  879.085 -169.5678  994.579 -2090.5300  1879.51   26.808   11.801   29.538   14.093 -2.730661 18.38178 
1 1 1    6    6    0 o  135.122   6.9199 14869.31  1510.16 13846.66  2094.59 15976.37  2179.31  130.005   10.019  139.747   9.6829 -9.742569 13.93373 
1 1 1    6    6    1 o  223.355   9.1368 40600.81  3307.08 33982.90  4625.04 47524.18  4730.58  203.246   14.130  240.943   12.155 -37.69621 18.63863 
1 1 1    6    6    2 o  371.368   14.861 113089.80  8943.76 109644.70 12625.23 116560.30 12671.66  362.699   21.578  374.282   20.976 -11.58298 30.09317 
1 1 1    6    6    3 f  285.291   16.946 67238.59  7799.16 67238.59  7799.16   0.0000   0.0000  285.291   16.946  ?   ?  0.000000 16.94563 
1 1 1    6    6    4 o  198.130   6.3353 31882.79  2034.11 31342.88  2870.49 32427.37  2882.90  196.207   9.0279  199.585   8.9135 -3.377609 12.68669 
1 1 1    6    6    5 o  342.765   9.9283 95786.11  5514.79 97478.15  7794.09 94089.72  7804.10  344.746   13.951  338.621   14.222 6.124969 19.92218 
1 1 1    6    6    6 o  146.546   5.2442 17433.82  1245.41 17839.57  1744.77 17012.36  1778.25  148.112   7.2693  144.413   7.6256 3.699844 10.53527 
1 1 1    6    6    7 o  325.316   13.302 86930.03  7012.44   0.0000   0.0000 86930.03  7012.44  ?   ?   325.316   13.302 0.000000 13.30170 
1 1 1    6    6    9 o  179.742   11.881 26711.37  3441.27 26711.37  3441.27   0.0000   0.0000  179.742   11.881  ?   ?  0.000000 11.88149 
1 1 1    6    6   10 o   68.488   9.4786  3918.19  1023.80  3918.19  1023.80   0.0000   0.0000   68.488   9.4786  ?   ?  0.000000 9.478590 
1 1 1    6    6   11 o  160.654   5.5945 21023.85  1456.50 21299.77  2048.66 20741.85  2071.12  161.295   7.8378  158.922   8.0685 2.372589 11.24860 
1 1 1    6    6   12 o  175.478   12.445 25834.77  3516.09   0.0000   0.0000 25834.77  3516.09  ?   ?   175.478   12.445 0.000000 12.44532 
1 1 1    6    6   13 o   70.797   12.659  4314.69  1399.02   0.0000   0.0000  4314.69  1399.02  ?   ?    70.797   12.659 0.000000 12.65892 
1 1 1    6    6   14 o   99.593   4.6557  8078.92  751.401  7870.51  1039.74  8306.76  1087.13   97.830   6.5969  100.489   6.7145 -2.659851 9.412939 
1 1 1    6    6   15 f  132.715   5.0975 14376.22  1096.32 14263.35  1528.23 14495.90  1573.62  131.530   7.1971  132.551   7.3548 -1.020187 10.29035 
1 1 1    6    6   16 o  123.895   9.5174 12800.19  1896.27   0.0000   0.0000 12800.19  1896.27  ?   ?   123.895   9.5174 0.000000 9.517448 
1 1 1    6    6   17 o  120.396   7.1306 11923.30  1385.02 10599.40  2037.73 13060.07  1888.24  112.186   11.366  125.363   9.3621 -13.17770 14.72497 
1 1 1    6    6   18 o   40.679   7.0355  1398.63  447.005  1428.16  692.890  1377.58  585.030   40.542   10.472   39.940   9.2249 0.6025314 13.95603 
1 1 1    6    6   19 f  154.361   8.5570 19857.80  2132.12 19740.11  2831.75 20011.85  3239.83  152.176   11.570  152.051   13.282 0.1250305 17.61421 
1 1 1    6    6   20 o   35.112   7.4145  1060.72  408.653  1139.90  659.243  1011.31  520.780   36.175   10.577   34.088   9.2096 2.086533 14.02485 
1 1 1    6    6   21 o   52.426   7.7921  2333.32  641.864  2239.35  919.577  2422.59  896.334   50.166   11.550   52.425   10.906 -2.259628 15.88544 
1 1 1    6    7    0 o  259.609   7.7019 54790.70  3240.22 55714.27  4584.95 53869.22  4579.79  261.366   10.825  256.975   10.998 4.391083 15.43142 
1 1 1    6    7    1 o  124.666   5.1284 12611.87  1036.06 12560.47  1468.60 12662.80  1461.84  124.099   7.3352  124.612   7.2706 -0.5133286 10.32799 
1 1 1    6    7    2 o  418.503   11.717 143070.80  7946.41 145320.80 11239.63 140822.09 11236.21  420.110   16.509  413.452   16.770 6.658569 23.53301 
1 1 1    6    7    3 o  267.290   8.0644 58123.27  3493.11 59602.43  4942.26 56646.82  4937.75  270.146   11.289  263.310   11.572 6.835907 16.16663 
1 1 1    6    7    4 o  163.319   5.9223 21662.94  1567.41 22133.98  2215.12 21190.60  2218.18  164.689   8.3270  161.105   8.5267 3.584763 11.91820 
1 1 1    6    7    5 o  398.467   11.089 129805.30  7160.51 129944.70 10120.66 129665.60 10132.34  396.894   15.735  396.452   15.771 0.4425354 22.27851 
1 1 1    6    7    6 o   90.685   6.4318  6719.73  939.080  6849.99  1414.02  6616.94  1256.09   91.081   9.7307   89.663   8.7565 1.418144 13.09053 
1 1 1    6    7    7 o  167.589   8.0011 22902.24  2172.94 21690.72  3102.27 24069.10  3044.55  162.059   11.896  170.972   11.048 -8.913010 16.23462 
1 1 1    6    7    9 o   61.346   7.0286  3110.05  686.125   0.0000   0.0000  3110.05  686.125  ?   ?    61.346   7.0286 0.000000 7.028640 
1 1 1    6    7   10 o  125.204   9.8017 12986.91  1972.86 12986.91  1972.86   0.0000   0.0000  125.204   9.8017  ?   ?  0.000000 9.801714 
1 1 1    6    7   11 o  176.327   11.884 26012.16  3376.05 26012.16  3376.05   0.0000   0.0000  176.327   11.884  ?   ?  0.000000 11.88435 
1 1 1    6    7   12 o   16.590   6.8378   67.565  297.089   49.668  416.304   86.138  424.098   19.068   7.9954   19.657   8.1418 -0.5895901 11.41119 
1 1 1    6    7   13 o   87.407   5.4246  6257.58  764.569  6435.06  1289.67  6161.40  949.399   87.779   9.2032   86.458   6.8319 1.320625 11.46184 
1 1 1    6    7   14 o  138.447   6.1015 15692.99  1368.92 16525.46  2332.01 15255.32  1690.90  140.384   10.323  135.877   7.7110 4.506348 12.88519 
1 1 1    6    7   15 o   81.205   6.1706  5429.95  805.943  5948.67  1232.90  5042.89  1065.00   84.236   9.1804   77.646   8.6088 6.589844 12.58537 
1 1 1    6    7   16 o   96.835   5.0685  7664.37  792.607  7407.67  1087.92  7954.75  1157.10   94.790   7.1347   98.203   7.3236 -3.412514 10.22445 
1 1 1    6    7   17 o   67.233   7.1902  3757.24  771.255  2950.44  1331.94  4164.20  945.981   57.585   14.330   70.499   8.4486 -12.91318 16.63549 
1 1 1    6    7   18 o   92.416   10.961  7309.83  1609.49  7309.83  1609.49   0.0000   0.0000   92.416   10.961  ?   ?  0.000000 10.96062 
1 1 1    6    7   19 o   74.796   5.6323  4617.48  677.672  4745.63  1013.92  4514.01  911.053   74.981   8.4944   73.343   7.7843 1.638100 11.52173 
1 1 1    6    7   20 f   38.855   8.4858  1314.10  519.344  1217.63  833.173  1375.40  664.160   37.521   12.069   39.417   10.288 -1.895756 15.85859 
1 1 1    6    7   21 o  127.896   7.3127 13606.96  1509.34 20013.80  2499.56  9930.24  1893.53  153.458   10.108  107.386   11.038 46.07191 14.96680 
1 1 1    6    8    0 o  268.386   7.5981 58574.73  3304.64 59213.64  4676.84 57937.66  4670.09  269.368   10.714  266.431   10.816 2.936279 15.22448 
1 1 1    6    8    1 o  162.404   5.4536 21412.00  1435.28 21888.21  2024.76 20931.02  2034.86  164.050   7.6163  160.406   7.8281 3.644119 10.92188 
1 1 1    6    8    2 o  123.171   7.9318 12396.06  1574.79 11487.68  2484.05 13006.46  2036.27  117.647   13.261  125.867   10.067 -8.220169 16.64933 
1 1 1    6    8    3 o  235.470   9.9916 45254.91  3812.64 48294.79  5444.88 42330.56  5340.42  242.035   13.941  226.345   14.638 15.68974 20.21443 
1 1 1    6    8    4 o  333.427   13.664 91444.73  7382.87 90240.88 10461.27 92639.27 10420.75  328.021   19.772  332.562   19.421 -4.541168 27.71482 
1 1 1    6    8    5 o   70.955   6.9653  4136.79  790.578  4053.46  1278.68  4188.36  1005.88   69.351   11.800   71.086   8.9287 -1.735878 14.79771 
1 1 1    6    8    6 f  302.870   12.621 75630.52  6194.61 73213.21  8780.59 78025.84  8740.56  294.582   18.487  304.587   17.785 -10.00421 25.65331 
1 1 1    6    8    7 o  102.735   4.6400  8575.73  772.492  8510.83  1076.56  8644.61  1109.10  102.000   6.5476  102.779   6.6956 -0.7795334 9.364946 
1 1 1    6    8    8 o  127.459   10.811 13487.74  2212.04   0.0000   0.0000 13487.74  2212.04  ?   ?   127.459   10.811 0.000000 10.81141 
1 1 1    6    8    9 o  242.140   15.444 49713.91  6028.62   0.0000   0.0000 49713.91  6028.62  ?   ?   242.140   15.444 0.000000 15.44422 
1 1 1    6    8   11 o  185.620   8.7858 28393.20  2642.79 28737.34  3664.64 28020.28  3814.84  184.895   12.301  182.179   13.007 2.716721 17.90252 
1 1 1    6    8   12 o   71.890   6.5849  4266.01  758.610  4266.01  758.610   0.0000   0.0000   71.890   6.5849  ?   ?  0.000000 6.584877 
1 1 1    6    8   13 o  186.249   8.5411 28687.58  2577.89 29467.46  3687.25 27941.89  3605.50  186.415   12.274  181.468   12.334 4.947311 17.40061 
1 1 1    6    8   14 o  167.603   7.9632 23177.18  2162.83 24100.34  3110.43 22312.98  3009.47  168.968   11.427  162.513   11.502 6.455032 16.21286 
1 1 1    6    8   15 o   73.982   6.7036  4518.34  794.958  4948.19  874.049  2460.45  1912.45   77.376   7.0480   54.086   18.322 23.29015 19.63092 
1 1 1    6    8   17 o   59.852   10.568  3101.24  987.562  3036.20  1107.78  3353.09  2179.75   58.701   12.049   60.020   19.540 -1.319077 22.95611 
1 1 1    6    8   18 o  108.200   5.5696  9627.08  973.272  9261.62  1356.20 10015.18  1397.56  105.301   8.0076  109.557   7.9254 -4.255402 11.26643 
1 1 1    6    8   19 o   20.249   8.3738  116.020  447.602  211.863  791.953   71.034  542.572   26.605   11.081   21.499   9.0769 5.106562 14.32442 
1 1 1    6    8   20 o   21.391   9.2269 -24.2167  582.362 -1094.5179  1417.68  193.054  638.742   27.635   12.890   24.365   10.032 3.270761 16.33429 
1 1 1    6    9    0 f  212.307   9.7047 36779.05  3338.89 35194.96  4822.57 38237.42  4627.27  206.310   14.517  215.417   13.321 -9.106369 19.70240 
1 1 1    6    9    1 o  164.861   8.6023 22210.43  2290.25 17847.83  3335.77 26100.68  3150.01  146.592   14.221  178.307   10.955 -31.71490 17.95091 
1 1 1    6    9    2 o  266.284   11.506 58108.84  4965.08 52847.23  7062.79 63249.72  6981.28  251.557   17.433  276.071   15.669 -24.51312 23.44005 
1 1 1    6    9    3 o  184.659   8.5389 27823.03  2555.23 28094.84  3663.41 27565.49  3565.86  184.471   12.326  182.777   12.107 1.693741 17.27749 
1 1 1    6    9    4 o   53.130   5.6571  2320.94  479.575  2448.57  670.075  2186.92  686.672   54.239   7.8519   51.063   8.6041 3.175755 11.64828 
1 1 1    6    9    5 o  130.557   5.1651 13856.97  1092.80 14260.13  1531.79 13439.10  1559.48  132.047   7.1854  128.117   7.5447 3.930878 10.41882 
1 1 1    6    9    6 o  162.924   7.9321 21700.98  2094.25 20170.36  2863.82 23460.38  3070.40  155.941   11.412  168.266   11.326 -12.32520 16.07825 
1 1 1    6    9    7 o   86.992   6.8892  6217.85  963.245  5627.43  1227.06  7165.90  1554.90   82.230   9.3759   92.624   10.547 -10.39458 14.11206 
1 1 1    6    9    8 o  114.503   9.5826 10881.44  1761.75 10881.44  1761.75   0.0000   0.0000  114.503   9.5826  ?   ?  0.000000 9.582591 
1 1 1    6    9    9 o   82.618   5.4115  5588.54  720.517  5042.04  1207.11  5891.02  898.040   77.510   9.8313   84.625   6.6007 -7.115288 11.84162 
1 1 1    6    9   10 o  263.409   7.9520 57024.23  3394.39 56722.30  4783.59 57330.45  4817.38  260.830   11.317  262.212   11.337 -1.381531 16.01903 
1 1 1    6    9   11 o  117.644   7.4336 11413.46  1409.90   0.0000   0.0000 11413.46  1409.90  ?   ?   117.644   7.4336 0.000000 7.433629 
1 1 1    6    9   13 f  148.764   7.6301 18281.44  1833.25 18281.44  1833.25   0.0000   0.0000  148.764   7.6301  ?   ?  0.000000 7.630095 
1 1 1    6    9   14 o  144.354   10.478 17422.34  2434.30   0.0000   0.0000 17422.34  2434.30  ?   ?   144.354   10.478 0.000000 10.47755 
1 1 1    6    9   16 o  129.626   5.6145 13775.91  1179.39 13622.23  1609.18 13954.27  1733.59  127.988   7.7957  129.317   8.3166 -1.328789 11.39901 
1 1 1    6    9   17 o   63.931   6.4549  3398.07  659.579  3147.90  908.559  3676.82  959.059   60.595   9.5703   65.690   9.2668 -5.094437 13.32151 
1 1 1    6    9   18 o   22.551   9.4543  109.931  581.942  126.198  1196.40  104.889  666.044   30.882   13.272   23.854   10.063 7.027534 16.65607 
1 1 1    6    9   19 o   70.489   9.5948  4265.07  1067.53   0.0000   0.0000  4265.07  1067.53  ?   ?    70.489   9.5948 0.000000 9.594793 
1 1 1    6   10    0 o  405.288   13.441 135507.80  8827.95 137322.80 15306.63 134603.20 10806.29  399.944   23.723  402.065   16.585 -2.121338 28.94566 
1 1 1    6   10    1 o  118.268   4.8409 11362.17  927.787 11149.79  1313.68 11573.53  1310.50  116.794   6.9727  119.022   6.8229 -2.228218 9.755519 
1 1 1    6   10    2 o  103.103   5.2222  8662.80  869.691  8392.92  1214.39  8946.95  1246.08  101.176   7.4593  104.488   7.4071 -3.311768 10.51220 
1 1 1    6   10    3 o  309.739   13.241 79498.68  6646.38 89854.35  9368.25 69004.16  9430.85  325.965   17.802  283.464   20.673 42.50146 27.28173 
1 1 1    6   10    4 o  101.695   7.1913  8483.25  1177.48  8330.35  1506.64  8723.20  1887.39  100.341   9.3742  102.153   11.607 -1.812141 14.92001 
1 1 1    6   10    5 o  145.194   7.9364 17307.01  1860.28 18471.91  2518.41 15908.09  2759.80  149.307   10.475  137.850   12.490 11.45731 16.30085 
1 1 1    6   10    6 o   76.112   5.8029  4750.07  710.352  4619.94  1118.72  4837.98  919.504   74.318   9.5069   76.517   7.5124 -2.198746 12.11680 
1 1 1    6   10    7 o  127.177   5.0951 13175.43  1050.08 13704.47  1467.56 12620.42  1503.15  129.208   7.0354  123.861   7.5244 5.347145 10.30118 
1 1 1    6   10    8 o  143.903   5.3048 16883.14  1237.07 17475.72  1733.71 16268.48  1765.71  145.812   7.3609  140.554   7.7824 5.257965 10.71212 
1 1 1    6   10    9 o   23.891   8.9138  361.189  463.176  255.558  816.873  411.241  562.304   27.843   11.391   25.930   9.7913 1.912895 15.02062 
1 1 1    6   10   11 o  105.801   6.9030  9237.68  1177.06  7262.56  1738.36 10909.91  1599.52   92.052   11.934  114.433   8.6904 -22.38117 14.76305 
1 1 1    6   10   12 o   74.892   7.2419  4653.72  867.937   0.0000   0.0000  4653.72  867.937  ?   ?    74.892   7.2419 0.000000 7.241891 
1 1 1    6   10   13 o   25.224   11.947 -1454.0940  1302.06   0.0000   0.0000 -1454.0940  1302.06  ?   ?    25.224   11.947 0.000000 11.94712 
1 1 1    6   10   14 o   97.002   10.585  7950.45  1636.84  7950.45  1636.84   0.0000   0.0000   97.002   10.585  ?   ?  0.000000 10.58468 
1 1 1    6   10   15 o  114.968   6.0326 10887.47  1120.00 10730.87  1419.40 11145.85  1823.18  113.532   7.7614  114.774   9.8992 -1.241745 12.57906 
1 1 1    6   10   16 o  129.907   5.9179 13863.80  1245.82 13005.93  1700.53 14857.63  1830.34  124.671   8.4673  133.260   8.5203 -8.588989 12.01213 
1 1 1    6   10   17 o   88.652   7.5576  6607.25  1075.39  6212.13  1718.07  6861.77  1378.91   82.992   13.218   89.350   9.6779 -6.357758 16.38215 
1 1 1    6   10   18 o   39.996   9.6500  1405.54  618.276  1291.48  928.604  1496.37  828.655   38.803   12.759   41.043   11.818 -2.240475 17.39171 
1 1 1    6   11    0 o  192.393   9.3496 30345.78  2915.00 33600.22  4018.52 26731.54  4234.84  201.209   12.384  178.468   14.776 22.74089 19.27935 
1 1 1    6   11    1 o  107.560   7.2214  9485.97  1251.42  9229.07  1597.81  9893.60  2012.73  105.647   9.4320  108.875   11.586 -3.228249 14.93965 
1 1 1    6   11    2 o   76.419   7.7991  4824.95  952.284  3691.37  1150.50  7291.32  1697.03   66.001   11.154   93.249   11.472 -27.24822 16.00088 
1 1 1    6   11    3 o   67.450   7.8619  3774.17  843.221  3634.76  1004.25  4107.33  1552.52   65.774   9.7141   68.797   14.388 -3.022392 17.36046 
1 1 1    6   11    4 o   64.919   5.8669  3464.45  610.545  3576.16  796.008  3304.81  951.546   65.650   7.6242   62.619   9.6901 3.031185 12.32988 
1 1 1    6   11    5 o   52.070   5.9197  2240.58  490.631  2230.43  677.139  2251.80  711.877   51.455   8.4115   51.615   8.8281 -0.1601486 12.19381 
1 1 1    6   11    6 o   98.857   5.5038  7995.09  878.209  7754.84  1102.88  8411.38  1451.77   97.054   7.0607  100.620   8.9984 -3.566475 11.43783 
1 1 1    6   11    7 o  215.274   7.8014 38074.70  2721.57 37276.04  3347.13 39632.94  4675.31  212.192   9.7339  216.385   13.399 -4.193314 16.56141 
1 1 1    6   11    8 o   19.256   8.3336 -54.0816  478.254   46.253  865.983 -98.1133  573.676   26.788   11.396   20.760   9.0547 6.028601 14.55536 
1 1 1    6   11    9 o   79.268   6.6658  5190.62  848.315  5421.66  1304.81  5021.45  1116.48   80.002   10.304   77.328   9.0825 2.673828 13.73545 
1 1 1    6   11   10 o  215.639   7.0408 38248.44  2460.41 38491.41  3462.77 38000.70  3496.55  214.730   9.9512  213.251   10.118 1.479034 14.19152 
1 1 1    6   11   11 o  120.626   7.9458 12040.62  1544.54 12711.44  2046.30 11152.41  2354.62  123.078   10.356  114.120   12.962 8.958649 16.59100 
1 1 1    6   11   12 o  132.827   8.6012 14617.72  1841.48 17168.59  2422.81 11128.35  2833.67  143.241   10.511  112.759   15.953 30.48246 19.10415 
1 1 1    6   11   13 o  134.432   8.8643 15056.27  1920.25   0.0000   0.0000 15056.27  1920.25  ?   ?   134.432   8.8643 0.000000 8.864268 
1 1 1    6   11   14 o   79.727   8.3404  5343.48  1061.63   0.0000   0.0000  5343.48  1061.63  ?   ?    79.727   8.3404 0.000000 8.340380 
1 1 1    6   11   15 f   35.695   10.971  1091.37  696.114  1091.37  696.114   0.0000   0.0000   35.695   10.971  ?   ?  0.000000 10.97138 
1 1 1    6   11   17 o   66.296   7.1882  3691.15  759.887  3533.77  1088.58  3840.71  1061.22   63.422   10.990   66.530   10.166 -3.107914 14.97071 
1 1 1    6   12    0 o  341.163   9.9220 95964.34  5485.54 97113.23  7752.06 94812.09  7763.39  340.253   14.059  336.036   14.256 4.217041 20.02259 
1 1 1    6   12    1 o  104.964   5.3428  8997.97  905.782  8833.00  1271.83  9167.77  1290.30  103.570   7.6315  105.533   7.5956 -1.962517 10.76722 
1 1 1    6   12    2 o   46.339   8.3512  1816.05  604.050  1909.00  1200.50  1784.54  698.978   47.326   14.382   45.663   9.7429 1.663616 17.37108 
1 1 1    6   12    3 o   57.104   5.8679  2688.79  535.285  2699.35  744.191  2677.46  770.509   56.726   8.3450   56.408   8.7097 0.3179436 12.06222 
1 1 1    6   12    4 o   36.930   7.7695  1160.70  450.245  1113.12  632.162  1209.69  641.424   36.178   10.292   37.595   10.248 -1.417206 14.52380 
1 1 1    6   12    5 o  134.273   7.5918 14846.83  1645.17 12678.45  2405.26 16753.11  2255.21  122.437   12.288  141.895   9.8691 -19.45778 15.76075 
1 1 1    6   12    6 o   80.007   7.0051  5288.52  899.090  4611.37  1378.33  5790.05  1186.20   73.279   12.024   83.262   8.9308 -9.983871 14.97795 
1 1 1    6   12    7 o   69.218   7.2039  3978.41  796.219  3905.62  1273.25  4025.15  1020.34   67.150   12.148   69.067   9.3571 -1.917755 15.33389 
1 1 1    6   12    8 o  111.662   6.0026 10242.59  1082.20  9727.63  1780.95 10544.05  1362.63  107.371   10.364  112.874   7.4921 -5.503220 12.78864 
1 1 1    6   12    9 o   65.266   11.344  3672.73  1156.21  3670.29  1360.80  3679.07  2192.58   64.549   13.446   63.349   19.471 1.199623 23.66277 
1 1 1    6   12   10 o   91.623   10.039  7052.89  1466.10  8119.73  1835.28  5171.43  2437.25   97.744   11.827   74.868   19.789 22.87634 23.05396 
1 1 1    6   12   11 o  206.538   7.5809 35086.99  2537.33 29655.75  2980.31 49393.15  4836.96  188.717   9.7788  241.786   12.386 -53.06938 15.78126 
1 1 1    6   12   12 o   20.775   8.7151   69.611  495.002 -57.1818  685.463  207.792  715.584   23.019   9.9695   25.793   10.619 -2.774664 14.56572 
1 1 1    6   12   13 o   90.556   5.5200  6748.94  806.190  6380.18  1102.77  7172.28  1181.55   87.339   7.8763   92.614   7.9497 -5.274826 11.19078 
1 1 1    6   12   14 o   34.261   12.410  885.100  886.831   0.0000   0.0000  885.100  886.831  ?   ?    34.261   12.410 0.000000 12.40955 
1 1 1    6   12   15 o  102.368   10.025  9051.04  1641.71   0.0000   0.0000  9051.04  1641.71  ?   ?   102.368   10.025 0.000000 10.02498 
1 1 1    6   12   16 o   34.906   11.977  998.924  817.387  998.924  817.387   0.0000   0.0000   34.906   11.977  ?   ?  0.000000 11.97700 
1 1 1    6   13    0 o  125.236   6.6984 12863.54  1354.51 13137.71  2487.20 12747.95  1615.01  124.753   12.470  124.336   8.0588 0.4171677 14.84728 
1 1 1    6   13    1 o  133.694   6.4390 14612.59  1395.03 15081.47  2457.41 14389.63  1694.55  134.109   11.416  132.134   7.9508 1.974625 13.91192 
1 1 1    6   13    2 o  136.585   7.7139 15364.14  1700.42 13890.71  2507.84 16617.96  2313.41  128.286   12.211  141.240   10.176 -12.95499 15.89467 
1 1 1    6   13    3 f   49.646   11.023  2130.86  863.768   0.0000   0.0000  2130.86  863.768  ?   ?    49.646   11.023 0.000000 11.02348 
1 1 1    6   13    5 o   32.521   11.166  821.282  710.522  798.828  772.595  944.421  1809.22   32.760   11.616   42.649   17.132 -9.889362 20.69831 
1 1 1    6   13    6 o  149.839   5.9201 18385.49  1437.49 18173.43  1951.41 18637.10  2125.59  148.059   8.1647  149.668   8.8026 -1.609451 12.00614 
1 1 1    6   13    7 o  123.142   8.8018 12627.71  1744.87 10946.19  2069.80 16758.07  3243.93  113.564   11.401  138.859   14.636 -25.29486 18.55272 
1 1 1    6   13    8 o   33.016   12.883  603.372  995.750  756.217  1085.77 -205.4258  2497.65   35.251   13.535   42.633   18.736 -7.382622 23.11341 
1 1 1    6   13    9 o   63.072   11.572  3426.97  1139.15   0.0000   0.0000  3426.97  1139.15  ?   ?    63.072   11.572 0.000000 11.57164 
1 1 1    6   13   10 o  210.959   8.8782 36918.26  3035.14 40457.34  5168.37 35055.27  3749.85  215.957   14.859  203.756   11.402 12.20068 18.72952 
1 1 1    6   13   11 o  150.596   6.2638 18655.85  1528.65 18666.30  2144.39 18645.04  2179.71  149.260   8.9061  149.087   9.0650 0.1725616 12.70801 
1 1 1    6   13   12 o   40.126   15.763  1010.85  1498.84  1010.85  1498.84   0.0000   0.0000   40.126   15.763  ?   ?  0.000000 15.76287 
1 1 1    6   13   13 f  177.020   8.9521 26439.92  2559.71 25854.55  3726.83 26962.64  3521.81  170.730   13.582  175.560   12.460 -4.829758 18.43182 
1 1 1    6   13   14 o   51.649   7.4115  2271.08  602.554  1881.42  814.984  2740.88  894.889   45.722   11.109   55.729   10.288 -10.00679 15.14113 
1 1 1    6   14    0 o  168.126   8.6092 23378.45  2337.73 22419.60  3439.73 24201.49  3186.83  162.438   13.181  169.647   11.663 -7.209396 17.59986 
1 1 1    6   14    1 o  135.319   7.8635 15122.96  1716.94 14559.04  2597.02 15560.82  2288.40  130.954   12.385  136.302   10.440 -5.348862 16.19784 
1 1 1    6   14    2 o  242.059   8.7425 48479.34  3429.35 47158.55  4225.07 51029.60  5870.96  237.321   10.986  243.154   14.972 -5.833023 18.57051 
1 1 1    6   14    3 o   80.371   5.6112  5307.46  726.234  5312.28  1012.93  5302.36  1041.78   79.863   7.9316   79.720   8.1799 0.1428986 11.39393 
1 1 1    6   14    4 o   97.991   5.8449  7886.31  923.919  7703.27  1267.95  8093.51  1349.05   96.217   8.2106   98.539   8.5324 -2.322182 11.84129 
1 1 1    6   14    5 o   44.923   14.152  1724.55  1150.15  1724.55  1150.15   0.0000   0.0000   44.923   14.152  ?   ?  0.000000 14.15151 
1 1 1    6   14    6 o   62.197   13.520  3394.31  1323.88  3394.31  1323.88   0.0000   0.0000   62.197   13.520  ?   ?  0.000000 13.52049 
1 1 1    6   14    7 o   96.436   10.672  7836.60  1639.78   0.0000   0.0000  7836.60  1639.78  ?   ?    96.436   10.672 0.000000 10.67163 
1 1 1    6   14    9 o   60.628   9.0058  3127.10  857.928  3694.98  1682.85  2927.68  997.255   63.336   16.300   57.979   11.017 5.356895 19.67418 
1 1 1    6   14   10 o  171.235   13.562 25621.05  3732.56 25621.05  3732.56   0.0000   0.0000  171.235   13.562  ?   ?  0.000000 13.56208 
1 1 1    6   14   11 o  106.133   7.9673  9426.33  1360.31  9605.84  2236.63  9320.95  1713.69  104.135   13.577  104.465   10.255 -0.3292770 17.01459 
1 1 1    6   14   12 o  180.990   7.5678 27400.76  2219.62 26560.71  2795.64 28833.40  3650.86  176.075   9.8371  180.444   12.564 -4.369614 15.95659 
1 1 1    6   14   13 o   37.573   13.401  1149.36  1029.84  1220.67  1153.03  868.115  2289.90   38.921   14.142   43.636   18.547 -4.715202 23.32326 
1 1 1    6   14   14 o  166.950   9.2932 23631.30  2504.30 19828.05  3142.86 30245.69  4144.70  149.667   13.090  183.925   14.011 -34.25745 19.17440 
1 1 1    6   15    0 o   92.000   5.9824  6955.92  887.058  6984.55  1237.83  6925.70  1271.83   91.561   8.4374   91.086   8.7230 0.4749985 12.13592 
1 1 1    6   15    1 o  100.490   6.0840  8296.34  986.088  8321.53  1337.58  8266.34  1459.46  100.050   8.3254   99.453   9.1585 0.5971832 12.37704 
1 1 1    6   15    2 o  121.163   10.356 12313.10  2013.92 12252.73  2302.30 12509.81  4155.93  120.185   11.981  114.994   23.104 5.190758 26.02524 
1 1 1    6   15    3 o   69.803   12.070  4194.59  1315.91  3734.46  1433.64  6655.85  3315.72   65.193   13.989   83.587   23.499 -18.39418 27.34748 
1 1 1    6   15    4 o  106.411   12.613  9646.13  2132.75  9646.13  2132.75   0.0000   0.0000  106.411   12.613  ?   ?  0.000000 12.61349 
1 1 1    6   15    5 o  263.027   7.3884 56840.84  3149.23 52686.89  4294.16 61675.00  4632.43  251.447   10.538  272.073   10.507 -20.62624 14.88121 
1 1 1    6   15    6 o   93.316   9.0321  7291.62  1348.76  4124.51  2271.74  9015.76  1676.15   66.601   19.681  103.444   10.129 -36.84285 22.13453 
1 1 1    6   15    7 o   71.869   7.2963  4308.42  837.987  3897.47  1159.93  4757.08  1211.97   67.093   11.053   74.555   10.307 -7.461594 15.11321 
1 1 1    6   15    8 o  218.439   10.057 40214.22  3560.15 41878.09  5161.86 38704.65  4916.70  217.810   14.710  209.528   14.571 8.281525 20.70525 
1 1 1    6   15    9 o  126.369   12.866 13941.31  2598.04 13941.31  2598.04   0.0000   0.0000  126.369   12.866  ?   ?  0.000000 12.86616 
1 1 1    6   15   10 o   57.889   10.107  2930.19  913.640  2356.38  1832.89  3119.91  1053.91   50.753   17.902   59.237   11.393 -8.483410 21.21987 
1 1 1    6   15   11 o   99.239   11.311  8659.57  1786.54  8716.39  2067.37  8492.00  3550.24   98.121   13.348   86.460   24.319 11.66114 27.74127 
1 1 1    6   15   12 o   27.949   13.215 -1487.5410  1580.51 -995.3198  1743.73 -3753.6760  3741.46   31.464   14.545   39.966   19.280 -8.502636 24.15105 
1 1 1    6   16    1 o  162.629   11.877 22254.01  3108.52 23960.99  3524.47 16275.46  6595.93  168.155   13.036  124.753   32.354 43.40194 34.88096 
1 1 1    6   16    2 o   73.960   10.501  4640.03  1223.24 11390.09  2341.42  2106.04  1434.59  115.575   12.711   49.565   15.825 66.01021 20.29828 
1 1 1    6   16    3 o  105.933   7.4614  9283.93  1272.69  8238.91  1661.69 10766.82  1979.43   98.738   10.548  112.832   10.964 -14.09385 15.21432 
1 1 1    6   16    4 o   29.026   11.388  453.786  781.365  461.594  1101.63  445.883  1108.43   32.737   13.291   32.691   13.309 0.4587936E-01 18.80949 
1 1 1    6   16    5 o  112.894   7.5941 10601.13  1381.24  9371.20  2158.60 11453.87  1797.38  103.472   13.172  116.482   9.6077 -13.00961 16.30365 
1 1 1    6   16    6 o   30.893   12.743  336.457  1032.76   0.0000   0.0000  336.457  1032.76  ?   ?    30.893   12.743 0.000000 12.74271 
1 1 1    6   16    7 o   40.470   13.517  1387.21  1040.72   0.0000   0.0000  1387.21  1040.72  ?   ?    40.470   13.517 0.000000 13.51689 
1 1 1    6   16    8 o   53.737   9.9634  2527.94  835.688  2313.06  1362.41  2657.55  1058.13   49.912   15.350   54.210   12.324 -4.297371 19.68517 
1 1 1    6   16    9 o   75.768   12.307  5155.91  1459.22  4884.77  1557.33  7106.79  4177.30   72.896   13.686   75.776   26.994 -2.879753 30.26547 
1 1 1    6   16   11 o  132.694   8.4973 14850.90  1817.60 20024.61  3044.00 11984.16  2265.88  150.786   12.572  116.767   12.153 34.01897 17.48552 
1 1 1    6   17    0 o   86.237   7.9117  6199.54  1093.33  5662.92  1428.62  6958.12  1698.57   81.278   11.140   89.879   11.959 -8.601219 16.34324 
1 1 1    6   17    1 o   66.308   9.2931  3737.33  971.160  3577.50  1376.62  3895.70  1370.26   63.229   13.821   66.281   13.221 -3.052273 19.12599 
1 1 1    6   17    2 o   99.036   7.3611  8149.88  1172.94  7943.08  1612.82  8382.05  1708.91   96.553   10.476   99.054   10.822 -2.500366 15.06199 
1 1 1    6   17    3 o   37.391   13.331  1081.66  1018.96  1125.78  2010.87  1066.42  1181.93   44.533   18.000   38.369   14.254 6.164444 22.96069 
1 1 1    6   17    4 o   84.332   9.6529  6044.65  1295.42  5925.35  2239.00  6104.69  1588.24   79.368   17.842   83.702   12.057 -4.334457 21.53388 
1 1 1    6   17    5 o   27.860   11.769  153.230  912.837 -64.3119  1799.12  228.648  1059.32   36.102   15.883   30.217   12.716 5.885231 20.34621 
1 1 1    6   17    6 o  122.529   6.8420 12515.61  1353.13 11724.14  1755.47 13674.29  2124.01  117.186   9.3211  125.754   10.519 -8.567642 14.05483 
1 1 1    6   17    7 o  102.392   11.389  9203.57  1857.73  8868.04  2010.28 11166.12  4861.85   99.548   12.755   93.519   29.037 6.029640 31.71436 
1 1 1    6   17    8 o   48.734   23.172 -2585.5791  4991.15   0.0000   0.0000 -2585.5791  4991.15  ?   ?    48.734   23.172 0.000000 23.17205 
1 1 1    6   17    9 o   62.545   11.527  3469.85  1125.28  9959.88  2261.05  1333.14  1297.36  105.436   13.547   40.831   14.976 64.60558 20.19353 
1 1 1    6   18    0 o   65.138   20.938  4091.56  2508.03  4091.56  2508.03   0.0000   0.0000   65.138   20.938  ?   ?  0.000000 20.93788 
1 1 1    6   18    1 o   60.956   20.357  3556.44  2360.54  3556.44  2360.54   0.0000   0.0000   60.956   20.357  ?   ?  0.000000 20.35713 
1 1 1    6   18    2 o  120.874   8.9376 12355.52  1738.28 12746.39  2833.27 12119.58  2201.25  118.407   15.110  118.010   11.663 0.3967667 19.08791 
1 1 1    6   18    3 o  117.653   7.1736 11567.16  1361.18 10345.79  1828.36 13085.87  2038.80  109.408   10.439  123.235   10.304 -13.82726 14.66747 
1 1 1    6   18    4 o   67.608   8.5848  3906.72  919.350  3207.38  1291.40  4625.34  1309.09   58.895   13.776   72.235   11.574 -13.34057 17.99287 
1 1 1    6   18    5 f   29.022   13.248 -647.8423  1384.85 -390.8468  1432.69 -4303.9590  5403.82   30.769   13.814   47.714   23.055 -16.94541 26.87703 
1 1 1    6   18    6 o   39.888   16.859  588.571  1874.86  1484.04  1964.37 -8570.0664  6282.25   45.592   18.002   46.102   22.801 -0.5102844 29.05098 
1 1 1    6   19    0 o  172.298   13.293 26285.86  3682.95   0.0000   0.0000 26285.86  3682.95  ?   ?   172.298   13.293 0.000000 13.29320 
1 1 1    6   19    1 o   80.665   15.066  5965.87  1897.05  5965.87  1897.05   0.0000   0.0000   80.665   15.066  ?   ?  0.000000 15.06633 
1 1 1    7  -20    0 o   78.649   8.9823  5272.58  1124.29  2263.94  3259.74  5678.80  1197.78   54.730   22.613   81.548   9.2261 -26.81807 24.42227 
1 1 1    7  -20    1 o   27.072   12.525 -855.2477  1297.18 -3518.4189  3036.09 -260.5396  1434.72   35.825   17.303   31.470   13.997 4.354656 22.25583 
1 1 1    7  -20    2 o   21.370   10.503 -2408.5630  1264.45 -4319.4829  3383.37 -2098.3320  1363.24   36.821   17.897   23.496   11.407 13.32528 21.22337 
1 1 1    7  -20    3 o   87.031   6.5166  6289.35  912.397  7658.92  1347.08  5128.52  1240.19   95.172   8.8351   77.187   10.162 17.98521 13.46555 
1 1 1    7  -20    4 o  112.777   7.3157 10591.24  1329.78 10311.03  1723.06 11003.93  2091.09  110.126   9.7560  112.719   11.614 -2.593208 15.16792 
1 1 1    7  -20    5 o   82.874   7.4535  5740.25  990.291  6141.09  1236.30  5022.63  1654.20   85.123   9.1035   74.593   14.203 10.53010 16.87050 
1 1 1    7  -20    6 o   21.412   9.2295 -24.4633  581.889  422.912  652.964 -1750.3610  1282.51   27.008   10.462   23.628   11.370 3.380051 15.45096 
1 1 1    7  -20    7 o  126.874   6.3409 13254.56  1303.71 12592.54  1975.90 13764.99  1734.97  121.815   10.100  128.278   8.3924 -6.462074 13.13208 
1 1 1    7  -20    8 o  218.398   11.272 40675.97  3975.78 48384.84  6397.15 35824.50  5074.90  230.795   17.228  200.232   15.768 30.56287 23.35463 
1 1 1    7  -19    0 o   75.294   18.840  5710.08  2293.12  5710.08  2293.12   0.0000   0.0000   75.294   18.840  ?   ?  0.000000 18.83963 
1 1 1    7  -19    1 o  121.904   6.4485 12345.15  1269.36 12072.73  1594.28 12816.91  2098.01  119.603   8.2765  121.617   10.756 -2.013725 13.57190 
1 1 1    7  -19    2 o   49.988   7.2445  2118.46  569.757  2422.03  814.163  1827.11  797.607   52.612   9.9128   45.255   10.986 7.357021 14.79740 
1 1 1    7  -19    3 o   57.479   7.6369  2797.32  693.740  2920.14  877.273  2592.32  1133.41   58.041   9.6670   53.341   13.187 4.700535 16.35061 
1 1 1    7  -19    4 o   89.301   6.0735  6604.48  873.698  7334.71  1295.17  5994.70  1183.55   93.116   8.6834   84.053   8.8206 9.062607 12.37757 
1 1 1    7  -19    5 o   37.547   9.1066  1232.36  548.412  1202.18  694.886  1282.21  893.004   37.070   10.865   38.595   12.503 -1.524181 16.56436 
1 1 1    7  -19    6 o   90.995   12.876  7341.29  1845.68   0.0000   0.0000  7341.29  1845.68  ?   ?    90.995   12.876 0.000000 12.87597 
1 1 1    7  -19    8 o   77.475   5.5729  4957.80  695.005  4624.42  980.772  5294.07  985.014   73.946   8.3297   79.386   7.7558 -5.440521 11.38139 
1 1 1    7  -19    9 o   71.360   5.6617  4208.92  649.344  3957.17  922.179  4456.49  914.492   68.335   8.5120   72.792   7.8782 -4.456177 11.59828 
1 1 1    7  -19   10 o   43.523   8.1364  1621.31  552.763  1605.39  659.212  1659.02  1014.49   42.937   9.7025   43.488   13.222 -0.5503883 16.39978 
1 1 1    7  -19   11 o   44.841   10.005  1749.07  708.527  1749.07  708.527   0.0000   0.0000   44.841   10.005  ?   ?  0.000000 10.00462 
1 1 1    7  -19   12 f  114.990   6.8189 10922.93  1264.99  9269.44  1594.17 13734.21  2078.68  104.949   9.4757  127.579   10.138 -22.63045 13.87683 
1 1 1    7  -18    0 o   91.325   8.5190  7007.64  1246.21  6069.69  2085.12  7528.87  1554.38   81.190   16.412   93.899   10.389 -12.70889 19.42408 
1 1 1    7  -18    1 o   73.768   11.034  4703.57  1278.53   0.0000   0.0000  4703.57  1278.53  ?   ?    73.768   11.034 0.000000 11.03411 
1 1 1    7  -18    2 o   76.823   7.7077  4935.70  946.620  4935.70  946.620   0.0000   0.0000   76.823   7.7077  ?   ?  0.000000 7.707711 
1 1 1    7  -18    3 o   39.997   7.2550  1360.19  452.925  1524.89  578.045  1098.28  728.954   42.049   8.7670   35.984   11.255 6.065063 14.26653 
1 1 1    7  -18    4 o   76.709   5.7099  4849.66  704.706  5239.06  1080.26  4561.18  929.792   78.939   8.5829   73.810   7.8960 5.129471 11.66242 
1 1 1    7  -18    5 o   84.178   10.331  6033.27  1379.69   0.0000   0.0000  6033.27  1379.69  ?   ?    84.178   10.331 0.000000 10.33097 
1 1 1    7  -18    6 f   60.467   13.384  3249.30  1276.80  2391.67  2696.68  3497.11  1449.57   55.510   21.327   62.361   14.601 -6.851006 25.84605 
1 1 1    7  -18    7 o   82.209   5.3004  5549.04  702.363  4469.27  981.567  6681.98  1005.45   72.960   8.4589   89.840   6.9604 -16.87979 10.95446 
1 1 1    7  -18    8 o   69.039   6.2184  3941.80  688.244  3806.92  861.334  4180.00  1144.65   67.379   8.0477   69.898   10.424 -2.519051 13.16916 
1 1 1    7  -18    9 o   41.625   7.2134  1467.94  468.943  1425.63  559.410  1567.95  860.072   40.672   8.7472   42.340   11.991 -1.667908 14.84238 
1 1 1    7  -18   10 o   86.807   5.3739  6194.42  752.245  5874.47  1139.08  6441.88  1001.77   83.623   8.5249   88.076   7.0784 -4.453835 11.08053 
1 1 1    7  -18   11 o   90.774   6.6946  6834.18  977.847  6591.52  2979.79  6863.46  1035.17   80.867   22.106   90.845   7.0877 -9.977623 23.21427 
1 1 1    7  -18   12 o   68.774   10.389  4077.73  1121.80  7256.35  3121.66  3606.38  1202.10   84.742   22.394   63.960   12.040 20.78225 25.42548 
1 1 1    7  -18   14 o  169.213   8.4310 23734.73  2311.90 24759.05  3139.01 22520.37  3417.80  170.911   11.399  161.799   13.149 9.111969 17.40198 
1 1 1    7  -17    6 o   52.083   5.5279  2240.39  459.433  2771.95  685.350  1806.55  619.153   57.586   7.5240   46.052   8.6130 11.53340 11.43657 
1 1 1    7  -17    7 o   20.932   7.8623  270.089  361.533  270.089  361.533   0.0000   0.0000   20.932   7.8623  ?   ?  0.000000 7.862288 
1 1 1    7  -17    8 o   38.820   6.9787  1274.93  422.876  1543.63  521.620  759.731  722.291   42.620   7.8413   31.836   11.237 10.78399 13.70267 
1 1 1    7  -17    9 o   23.756   7.5221  458.865  324.637  466.341  397.800  443.958  561.716   24.600   8.3562   26.241   9.8112 -1.640280 12.88736 
1 1 1    7  -17   10 o   39.607   6.3911  1318.24  396.242  1002.04  512.876  1786.45  624.093   34.141   9.1035   45.707   8.7444 -11.56658 12.62289 
1 1 1    7  -17   11 o   53.775   11.034  2507.76  929.280  4348.53  3439.09  2362.77  965.184   68.857   24.497   51.997   11.733 16.86006 27.16213 
1 1 1    7  -17   12 o   49.214   10.732  2105.97  831.770   0.0000   0.0000  2105.97  831.770  ?   ?    49.214   10.732 0.000000 10.73177 
1 1 1    7  -17   13 o  100.888   6.4193  8400.99  1044.06  8461.83  1358.89  8313.34  1631.16  100.602   8.4125   98.948   10.325 1.653702 13.31797 
1 1 1    7  -17   14 o   44.902   6.7110  1696.76  473.351  1836.54  549.364  1293.86  932.658   46.542   7.5419   39.130   12.783 7.412052 14.84239 
1 1 1    7  -17   16 o   69.269   11.700  4147.71  1266.58   0.0000   0.0000  4147.71  1266.58  ?   ?    69.269   11.700 0.000000 11.70011 
1 1 1    7  -16    0 o   48.729   11.007  2059.33  848.663   0.0000   0.0000  2059.33  848.663  ?   ?    48.729   11.007 0.000000 11.00692 
1 1 1    7  -16    1 o  162.939   11.412 22340.15  2994.29   0.0000   0.0000 22340.15  2994.29  ?   ?   162.939   11.412 0.000000 11.41202 
1 1 1    7  -16    3 o  107.477   12.731  9858.80  2174.29  9858.80  2174.29   0.0000   0.0000  107.477   12.731  ?   ?  0.000000 12.73125 
1 1 1    7  -16    4 o   28.740   8.5600  690.322  428.451  419.592  1666.56  709.482  443.352   38.493   16.058   29.145   8.7137 9.348255 18.26954 
1 1 1    7  -16    5 o   88.245   8.5132  6472.37  1202.32   0.0000   0.0000  6472.37  1202.32  ?   ?    88.245   8.5132 0.000000 8.513240 
1 1 1    7  -16    6 o   47.582   5.2877  1868.23  400.834  1776.64  503.241  2027.19  662.938   46.080   6.9557   48.916   8.6811 -2.835594 11.12397 
1 1 1    7  -16    7 o  204.208   7.5591 34200.92  2501.50 40332.59  4302.96 31070.79  3074.39  219.371   12.151  193.601   9.8316 25.77060 15.63070 
1 1 1    7  -16    8 o  118.341   6.8542 11495.92  1308.84 11396.10  1631.81 11675.95  2191.55  117.380   8.6394  117.867   11.625 -0.4873123 14.48379 
1 1 1    7  -16    9 o  241.003   10.070 48082.92  3932.67 61410.04  5817.80 36869.40  5336.57  270.246   13.284  207.185   16.019 63.06097 20.81069 
1 1 1    7  -16   10 o   62.984   11.758  3414.85  1155.99   0.0000   0.0000  3414.85  1155.99  ?   ?    62.984   11.758 0.000000 11.75824 
1 1 1    7  -16   11 o   71.604   8.8352  4299.42  1003.46  3726.01  2176.81  4454.15  1130.78   64.039   19.345   72.606   9.8661 -8.566406 21.71537 
1 1 1    7  -16   16 o   53.679   10.908  2515.29  916.479   0.0000   0.0000  2515.29  916.479  ?   ?    53.679   10.908 0.000000 10.90757 
1 1 1    7  -15    0 o  151.426   5.3146 18743.60  1304.15 17971.50  1842.77 19518.37  1845.94  147.359   7.7440  153.891   7.4020 -6.532059 10.71255 
1 1 1    7  -15    1 o  114.938   9.4632 11062.41  1746.96   0.0000   0.0000 11062.41  1746.96  ?   ?   114.938   9.4632 0.000000 9.463173 
1 1 1    7  -15    2 o  135.641   7.0904 15166.92  1553.13   0.0000   0.0000 15166.92  1553.13  ?   ?   135.641   7.0904 0.000000 7.090428 
1 1 1    7  -15    3 o   87.389   9.2666  6405.33  1292.28   0.0000   0.0000  6405.33  1292.28  ?   ?    87.389   9.2666 0.000000 9.266606 
1 1 1    7  -15    5 o  186.450   13.066 29625.23  3922.88 29625.23  3922.88   0.0000   0.0000  186.450   13.066  ?   ?  0.000000 13.06592 
1 1 1    7  -15    6 o  124.852   6.5998 12813.61  1330.56   0.0000   0.0000 12813.61  1330.56  ?   ?   124.852   6.5998 0.000000 6.599809 
1 1 1    7  -15    7 o  133.619   4.7209 14550.55  1022.23 14589.62  1484.07 14515.28  1410.08  133.191   6.8995  133.105   6.5372 0.8569336E-01 9.504603 
1 1 1    7  -15    8 o   62.954   7.1133  3290.46  712.958  3455.24  1286.49  3217.42  856.517   62.953   13.039   61.854   8.7925 1.099159 15.72694 
1 1 1    7  -15   10 o   38.877   9.4131  1295.21  586.705   0.0000   0.0000  1295.21  586.705  ?   ?    38.877   9.4131 0.000000 9.413067 
1 1 1    7  -15   12 o  132.025   9.5241 14459.96  2024.01 14459.96  2024.01   0.0000   0.0000  132.025   9.5241  ?   ?  0.000000 9.524095 
1 1 1    7  -14    0 o   53.205   8.7223  2395.39  725.970   0.0000   0.0000  2395.39  725.970  ?   ?    53.205   8.7223 0.000000 8.722259 
1 1 1    7  -14    1 o  252.822   8.9189 52799.10  3654.12 52672.12  4478.64 53051.93  6319.87  251.272   10.999  248.000   15.808 3.271896 19.25766 
1 1 1    7  -14    2 o  173.882   7.9745 24868.03  2247.06 24451.01  3158.70 25295.30  3197.30  170.712   11.485  173.677   11.424 -2.964890 16.19894 
1 1 1    7  -14    4 o   45.995   5.8909  1755.32  428.994   0.0000   0.0000  1755.32  428.994  ?   ?    45.995   5.8909 0.000000 5.890935 
1 1 1    7  -14    6 o   83.389   10.385  5856.94  1373.00  5856.94  1373.00   0.0000   0.0000   83.389   10.385  ?   ?  0.000000 10.38541 
1 1 1    7  -14    7 o  167.972   8.2682 23230.83  2250.63 21257.27  3251.53 25046.07  3118.38  158.493   12.768  172.947   11.186 -14.45309 16.97515 
1 1 1    7  -14    8 o   27.716   8.2676  640.765  399.451  719.012  857.992  619.112  451.350   32.757   12.150   27.681   8.8806 5.075851 15.04918 
1 1 1    7  -13    0 o  153.274   5.2423 19152.97  1302.10 18721.28  1839.98 19586.04  1842.93  151.048   7.5169  154.538   7.3590 -3.489441 10.51945 
1 1 1    7  -13    1 o   42.202   4.7485  1468.26  319.109  1399.88  482.288  1521.51  425.588   40.675   7.5962   42.694   6.3442 -2.019535 9.897033 
1 1 1    7  -13    2 o  175.507   8.0031 25298.62  2276.19 24879.83  3199.49 25727.80  3238.92  172.462   11.514  175.415   11.457 -2.953171 16.24309 
1 1 1    7  -13    3 o  102.032   5.0319  8479.93  832.001  7198.07  1481.17  9070.85  1005.65   92.783   10.009  105.258   5.9197 -12.47546 11.62897 
1 1 1    7  -13    4 f   75.863   7.5251  4762.14  912.909  4762.14  912.909   0.0000   0.0000   75.863   7.5251  ?   ?  0.000000 7.525084 
1 1 1    7  -13    5 f  211.923   13.449 37860.23  4594.69   0.0000   0.0000 37860.23  4594.69  ?   ?   211.923   13.449 0.000000 13.44866 
1 1 1    7  -13    6 o   27.901   8.8824  629.444  452.200   0.0000   0.0000  629.444  452.200  ?   ?    27.901   8.8824 0.000000 8.882425 
1 1 1    7  -13    7 o  149.784   10.249 18643.09  2472.73 18643.09  2472.73   0.0000   0.0000  149.784   10.249  ?   ?  0.000000 10.24875 
1 1 1    7  -13    8 o  119.697   8.9260 11858.46  1718.94 11858.46  1718.94   0.0000   0.0000  119.697   8.9260  ?   ?  0.000000 8.925986 
1 1 1    7  -13    9 o   97.982   8.3170  7946.56  1308.12   0.0000   0.0000  7946.56  1308.12  ?   ?    97.982   8.3170 0.000000 8.317034 
1 1 1    7  -13   18 o   57.601   8.9581  2807.24  809.011  2263.52  877.036  5909.99  2095.10   51.122   10.918   81.237   16.478 -30.11417 19.76710 
1 1 1    7  -13   19 o  118.834   8.3094 11767.36  1590.10 12355.72  1937.41 10553.07  2783.29  121.064   9.9638  108.360   16.360 12.70361 19.15496 
1 1 1    7  -13   21 o  221.334   26.784 48147.59  9411.39   0.0000   0.0000 48147.59  9411.39  ?   ?   221.334   26.784 0.000000 26.78419 
1 1 1    7  -12    0 o  141.016   5.5269 16204.41  1263.00 14402.31  2162.98 17136.75  1555.78  131.674   10.217  144.837   6.6285 -13.16312 12.17857 
1 1 1    7  -12    1 o  191.816   8.6062 30209.40  2675.19 30760.92  3766.65 29648.03  3800.15  191.949   12.172  188.268   12.527 3.680847 17.46691 
1 1 1    7  -12    2 o  203.714   6.3843 33865.82  2107.62 33339.66  2978.39 34393.57  2982.86  201.380   9.1266  204.580   8.9973 -3.199600 12.81586 
1 1 1    7  -12    3 o  116.351   4.4713 11006.95  843.068 10839.93  1193.70 11173.19  1190.86  115.077   6.4267  116.859   6.3119 -1.781609 9.007872 
1 1 1    7  -12    4 o  143.365   10.064 17024.52  2323.25   0.0000   0.0000 17024.52  2323.25  ?   ?   143.365   10.064 0.000000 10.06373 
1 1 1    7  -12    5 o   78.727   4.0278  5049.41  512.141  4860.09  737.541  5225.70  711.703   76.982   5.9585   79.906   5.5302 -2.924095 8.129440 
1 1 1    7  -12   17 o  186.529   9.6075 28867.30  2894.24 32714.84  3926.05 24287.48  4283.40  197.125   12.353  167.616   15.962 29.50862 20.18368 
1 1 1    7  -12   21 o  150.307   7.1872 18577.96  1750.64 18799.71  2727.65 18422.64  2282.86  149.185   11.368  148.573   9.5319 0.6122589 14.83549 
1 1 1    7  -11    0 o   83.179   5.4015  5652.69  724.145  4835.17  986.144  6609.40  1066.80   76.480   8.0790   89.668   7.4079 -13.18764 10.96120 
1 1 1    7  -11    1 o  115.024   5.1668 10759.52  963.085 11141.92  1174.60  9975.06  1682.34  116.790   6.2287  109.871   9.5436 6.919617 11.39637 
1 1 1    7  -11    2 o  266.053   9.1505 57999.62  3945.20 60540.34  6827.68 56726.12  4833.85  268.478   15.762  262.322   11.371 6.156219 19.43575 
1 1 1    7  -11    3 o  218.052   9.4752 38988.25  3348.14 36813.05  4740.68 41153.03  4729.32  209.979   14.012  222.432   13.179 -12.45248 19.23626 
1 1 1    7  -11    4 o  198.159   7.3828 32050.99  2370.79 32866.10  2902.83 30418.11  4108.55  200.321   8.9421  191.033   13.356 9.288147 16.07279 
1 1 1    7  -11    5 o   83.689   7.9290  5774.37  1062.50   0.0000   0.0000  5774.37  1062.50  ?   ?    83.689   7.9290 0.000000 7.928951 
1 1 1    7  -11   16 o   22.609   9.0780  200.532  507.779  200.532  507.779   0.0000   0.0000   22.609   9.0780  ?   ?  0.000000 9.077951 
1 1 1    7  -11   17 o  134.009   6.9090 14717.49  1495.30  6081.03  1577.89 90797.08  4683.20   84.798   11.802  332.436   8.6932 -247.6384 14.65841 
1 1 1    7  -11   18 o   60.873   9.5664  3137.31  912.566  3665.30  1018.83  995.025  2052.25   65.820   9.8551   45.040   18.192 20.77920 20.68976 
1 1 1    7  -11   20 o  143.748   7.3324 17053.73  1702.38 17223.02  2345.84 16865.40  2474.33  143.270   10.170  141.419   10.880 1.850601 14.89327 
1 1 1    7  -11   21 o   89.118   5.7370  6532.90  824.124  6657.62  1187.82  6417.14  1144.37   89.248   8.3083   87.659   8.1491 1.588631 11.63774 
1 1 1    7  -11   22 o  129.216   9.6044 13952.80  1996.76   0.0000   0.0000 13952.80  1996.76  ?   ?   129.216   9.6044 0.000000 9.604391 
1 1 1    7  -10    0 o   34.375   4.0024  972.026  218.781  947.361  296.950  1001.31  323.569   33.685   5.6393   34.597   5.9881 -0.9123650 8.225484 
1 1 1    7  -10    1 o  122.744   4.0205 12228.08  799.714 11589.31  1126.84 12876.29  1135.13  119.385   5.8245  125.858   5.5656 -6.473610 8.056069 
1 1 1    7  -10    2 o  395.338   16.051 129986.20 10283.39 125748.80 14546.37 134219.59 14539.46  382.582   23.577  396.068   22.748 -13.48547 32.76242 
1 1 1    7  -10    3 o  107.756   5.7549  9466.94  1001.28   0.0000   0.0000  9466.94  1001.28  ?   ?   107.756   5.7549 0.000000 5.754872 
1 1 1    7  -10    4 o  243.405   10.378 48550.83  4093.70   0.0000   0.0000 48550.83  4093.70  ?   ?   243.405   10.378 0.000000 10.37840 
1 1 1    7  -10    5 o  149.182   10.125 18315.51  2433.13 18315.51  2433.13   0.0000   0.0000  149.182   10.125  ?   ?  0.000000 10.12451 
1 1 1    7  -10   16 o   23.296   8.9098  308.682  469.362  398.166  544.792   50.982  924.516   25.564   9.6414   27.754   11.790 -2.190296 15.23035 
1 1 1    7  -10   17 o   27.969   10.367  505.853  624.490  505.853  624.490   0.0000   0.0000   27.969   10.367  ?   ?  0.000000 10.36702 
1 1 1    7  -10   19 o   30.060   5.7335  762.448  269.101  619.856  423.582  858.944  348.455   27.482   8.5768   31.758   6.9626 -4.276571 11.04718 
1 1 1    7  -10   20 o  115.532   6.5552 10968.71  1222.22 10899.33  1673.78 11047.98  1788.92  114.427   9.1016  115.008   9.6888 -0.5805740 13.29331 
1 1 1    7  -10   21 o   20.813   6.6939  347.652  256.320  290.891  405.164  385.528  330.971   21.920   8.3031   22.413   7.6220 -0.4934196 11.27103 
1 1 1    7  -10   22 o   21.260   7.4632  330.013  318.256 -230.1168  1113.04  379.886  332.122   28.287   12.467   22.351   7.6350 5.936106 14.61899 
1 1 1    7   -9    0 o   86.968   4.3355  6137.74  611.018  6041.32  1044.95  6187.83  753.203   85.816   7.5924   87.123   5.3609 -1.307579 9.294260 
1 1 1    7   -9    1 o  309.953   12.517 78807.39  6287.01 82393.09  8897.27 75231.49  8885.11  314.633   17.520  300.220   18.351 14.41290 25.37101 
1 1 1    7   -9    2 o  292.653   11.904 70165.29  5645.42 72813.53  7988.98 67523.86  7978.69  296.111   16.717  284.844   17.368 11.26730 24.10612 
1 1 1    7   -9    3 o  168.353   6.0886 23032.03  1661.09 20078.38  2867.56 24523.65  2037.80  156.215   11.406  173.614   7.2431 -17.39902 13.51173 
1 1 1    7   -9    4 o   64.737   5.5835  3429.38  580.021  4577.16  801.516  2167.49  840.413   74.729   6.6894   50.563   10.596 24.16565 12.53061 
1 1 1    7   -9    5 o  271.100   16.159 61074.12  7066.61   0.0000   0.0000 61074.12  7066.61  ?   ?   271.100   16.159 0.000000 16.15853 
1 1 1    7   -9   16 o  177.807   8.2423 26002.64  2374.94 24720.97  3378.29 27254.97  3339.40  171.453   12.239  180.453   11.479 -9.000473 16.78017 
1 1 1    7   -9   18 o  110.780   6.5599 10052.43  1172.39 11906.65  1631.60  8073.10  1685.75  120.197   8.4299   98.283   10.760 21.91431 13.66904 
1 1 1    7   -9   19 o  161.567   5.5146 21296.93  1443.84 20448.34  2053.36 22126.85  2030.64  157.503   8.0720  164.171   7.6327 -6.667664 11.10927 
1 1 1    7   -9   20 o  168.459   6.4725 23237.30  1766.94 22552.99  2188.42 24518.82  2994.80  165.450   8.1622  171.114   10.856 -5.663727 13.58237 
1 1 1    7   -9   21 o   67.526   7.9797  3813.31  856.321   0.0000   0.0000  3813.31  856.321  ?   ?    67.526   7.9797 0.000000 7.979722 
1 1 1    7   -9   22 o   96.340   4.5912  7574.82  716.792  7883.56  1068.38  7322.08  966.633   97.643   6.7943   94.201   6.3695 3.441849 9.313050 
1 1 1    7   -9   23 o   91.858   6.6729  6959.96  986.540  6780.55  1318.19  7188.41  1487.45   89.959   9.1706   92.335   10.106 -2.376274 13.64643 
1 1 1    7   -8    0 o  217.724   9.2641 38634.39  3268.64 38634.39  3268.64   0.0000   0.0000  217.724   9.2641  ?   ?  0.000000 9.264135 
1 1 1    7   -8    1 o   75.557   7.7290  4692.06  933.037  4692.06  933.037   0.0000   0.0000   75.557   7.7290  ?   ?  0.000000 7.729047 
1 1 1    7   -8    2 o  171.377   5.5555 23846.15  1542.89 23411.26  2178.06 24284.19  2185.92  169.628   7.9234  172.772   7.8074 -3.143875 11.12366 
1 1 1    7   -8    3 o  193.527   8.6702 30498.11  2719.10 32613.41  3836.02 28362.02  3854.83  199.338   11.930  185.637   12.894 13.70073 17.56633 
1 1 1    7   -8    4 o  179.717   11.480 26506.82  3325.99 26506.82  3325.99   0.0000   0.0000  179.717   11.480  ?   ?  0.000000 11.48023 
1 1 1    7   -8   13 o  118.706   8.8499 11630.04  1690.20   0.0000   0.0000 11630.04  1690.20  ?   ?   118.706   8.8499 0.000000 8.849939 
1 1 1    7   -8   14 o  220.601   13.806 40896.66  4910.83 40896.66  4910.83   0.0000   0.0000  220.601   13.806  ?   ?  0.000000 13.80649 
1 1 1    7   -8   15 o  148.879   7.3776 18146.29  1779.93 16326.52  2534.13 19918.25  2500.62  139.838   11.279  155.006   10.009 -15.16788 15.07907 
1 1 1    7   -8   16 o   75.046   5.0983  4609.88  616.349   0.0000   0.0000  4609.88  616.349  ?   ?    75.046   5.0983 0.000000 5.098277 
1 1 1    7   -8   17 o   24.128   8.0635  451.521  370.366  451.521  370.366   0.0000   0.0000   24.128   8.0635  ?   ?  0.000000 8.063533 
1 1 1    7   -8   18 o   9.9190   4.9922 -1133.5240  364.397 -1133.5240  364.397   0.0000   0.0000   9.9190   4.9922  ?   ?  0.000000 4.992192 
1 1 1    7   -8   19 o  102.525   8.5120  8694.73  1401.44   0.0000   0.0000  8694.73  1401.44  ?   ?   102.525   8.5120 0.000000 8.512021 
1 1 1    7   -8   20 o   93.216   6.2256  7141.94  935.021  7462.69  1455.61  6916.62  1220.01   94.381   9.6530   91.211   8.3464 3.169228 12.76098 
1 1 1    7   -8   21 o  110.448   5.2333  9956.93  936.688 10188.57  1609.23  9838.23  1151.94  110.579   9.0598  109.379   6.5287 1.200302 11.16712 
1 1 1    7   -8   22 o  201.595   13.534 35202.17  4395.75   0.0000   0.0000 35202.17  4395.75  ?   ?   201.595   13.534 0.000000 13.53392 
1 1 1    7   -8   23 o   56.151   6.6384  2622.32  592.362  1713.60  1602.35  2766.18  637.526   46.629   16.707   57.617   6.9697 -10.98833 18.10277 
1 1 1    7   -7    0 o  515.929   20.632 221245.41 17249.71 208472.20 24396.78 234014.41 24392.75  492.546   30.718  523.678   28.855 -31.13193 42.14537 
1 1 1    7   -7    1 o  393.265   11.151 126242.90  7106.38 125287.90 10048.22 127198.50 10051.65  390.298   15.887  393.305   15.771 -3.007233 22.38543 
1 1 1    7   -7    2 o  430.183   17.007 152512.00 11855.65 161746.70 16768.93 143282.91 16763.92  439.004   23.659  412.145   25.221 26.85831 34.58076 
1 1 1    7   -7    3 o   21.611   5.7091  392.694  202.926   54.300  239.714  1248.42  381.198   14.959   6.1511   38.713   6.2923 -23.75388 8.799398 
1 1 1    7   -7    4 o  271.986   16.113 61074.68  7070.33   0.0000   0.0000 61074.68  7070.33  ?   ?   271.986   16.113 0.000000 16.11302 
1 1 1    7   -7   13 o  184.973   11.871 28449.39  3539.62   0.0000   0.0000 28449.39  3539.62  ?   ?   184.973   11.871 0.000000 11.87114 
1 1 1    7   -7   14 o   44.373   6.9563  1646.49  483.770   0.0000   0.0000  1646.49  483.770  ?   ?    44.373   6.9563 0.000000 6.956297 
1 1 1    7   -7   15 o   30.186   8.4375  769.048  428.761  769.048  428.761   0.0000   0.0000   30.186   8.4375  ?   ?  0.000000 8.437514 
1 1 1    7   -7   16 o  134.225   9.6553 14948.16  2086.14 14948.16  2086.14   0.0000   0.0000  134.225   9.6553  ?   ?  0.000000 9.655293 
1 1 1    7   -7   17 o   46.313   4.7290  1764.54  349.941  1600.68  630.158  1837.61  420.788   43.238   9.2717   47.130   5.6204 -3.891468 10.84218 
1 1 1    7   -7   18 o  108.792   5.1350  9637.33  905.295  9467.91  1599.51  9717.18  1098.10  106.843   9.3318  108.938   6.2463 -2.095726 11.22938 
1 1 1    7   -7   19 o  173.503   7.2491 24622.57  2038.18 30933.16  3027.66 19392.62  2756.26  193.771   9.6419  152.597   11.225 41.17415 14.79736 
1 1 1    7   -7   20 o   62.488   5.9198  3218.91  592.307   0.0000   0.0000  3218.91  592.307  ?   ?    62.488   5.9198 0.000000 5.919760 
1 1 1    7   -7   21 o   77.521   9.7871  5061.70  1202.10   0.0000   0.0000  5061.70  1202.10  ?   ?    77.521   9.7871 0.000000 9.787089 
1 1 1    7   -7   22 o  176.044   8.3947 25719.11  2394.88 28643.35  3489.62 23115.60  3292.69  183.353   11.807  164.178   12.469 19.17407 17.17237 
1 1 1    7   -7   23 o   49.111   5.6516  1998.88  441.587  1867.50  707.036  2082.90  565.430   46.522   9.6928   49.810   7.2151 -3.287350 12.08340 
1 1 1    7   -6    0 o   94.465   5.6138  7268.72  855.512  7231.14  1218.07  7305.31  1201.85   93.954   8.0788   94.457   7.9249 -0.5030060 11.31680 
1 1 1    7   -6    1 f  338.335   9.6845 93232.76  5309.83 95010.15  7508.92 91455.07  7509.54  340.690   13.601  334.188   13.866 6.501587 19.42317 
1 1 1    7   -6    2 o  308.874   12.209 77935.99  6110.92 71130.89  8632.82 84770.59  8651.52  293.073   18.268  320.581   16.711 -27.50830 24.75831 
1 1 1    7   -6    3 o  294.236   17.266 71532.77  8196.79   0.0000   0.0000 71532.77  8196.79  ?   ?   294.236   17.266 0.000000 17.26626 
1 1 1    7   -6    4 f  110.255   5.9895  9898.43  1066.14 10451.05  1531.33  9378.58  1485.23  113.039   8.4200  107.020   8.6375 6.018639 12.06245 
1 1 1    7   -6    5 o  151.241   10.196 18726.16  2484.26   0.0000   0.0000 18726.16  2484.26  ?   ?   151.241   10.196 0.000000 10.19558 
1 1 1    7   -6   12 o  224.389   13.846 41916.90  5010.13 41916.90  5010.13   0.0000   0.0000  224.389   13.846  ?   ?  0.000000 13.84580 
1 1 1    7   -6   14 o  212.535   13.396 37837.68  4590.36   0.0000   0.0000 37837.68  4590.36  ?   ?   212.535   13.396 0.000000 13.39641 
1 1 1    7   -6   15 o  151.812   10.528 19125.91  2573.96   0.0000   0.0000 19125.91  2573.96  ?   ?   151.812   10.528 0.000000 10.52766 
1 1 1    7   -6   16 o   71.440   8.1360  4240.71  925.097  4240.71  925.097   0.0000   0.0000   71.440   8.1360  ?   ?  0.000000 8.135970 
1 1 1    7   -6   17 o   31.774   6.9015  858.246  345.195  858.246  345.195   0.0000   0.0000   31.774   6.9015  ?   ?  0.000000 6.901511 
1 1 1    7   -6   18 o   38.292   6.1304  1226.43  367.575  1110.74  613.366  1291.26  459.158   36.127   10.090   39.054   7.5279 -2.927898 12.58837 
1 1 1    7   -6   19 o   70.728   9.6346  4191.70  1075.55  4191.70  1075.55   0.0000   0.0000   70.728   9.6346  ?   ?  0.000000 9.634639 
1 1 1    7   -6   20 o   64.335   10.202  3511.67  1028.14   0.0000   0.0000  3511.67  1028.14  ?   ?    64.335   10.202 0.000000 10.20202 
1 1 1    7   -6   21 f  180.532   12.091 27522.68  3516.81 27522.68  3516.81   0.0000   0.0000  180.532   12.091  ?   ?  0.000000 12.09082 
1 1 1    7   -6   22 o   39.061   7.1942  1294.78  438.603  2112.22  1170.75  1161.32  473.054   48.856   14.041   36.773   8.1522 12.08309 16.23633 
1 1 1    7   -6   23 o   95.397   6.6980  7520.85  1028.90  8404.60  1725.68  7033.40  1281.62   99.348   10.898   91.608   8.7391 7.739227 13.96902 
1 1 1    7   -5    0 o  408.718   16.130 137235.09 10683.84 144029.59 15115.69 130452.20 15102.78  415.455   22.536  394.715   23.721 20.74020 32.71954 
1 1 1    7   -5    1 o  330.400   9.1715 88844.84  4910.60 87935.18  6943.44 89755.13  6945.83  327.959   13.065  331.364   12.935 -3.405701 18.38471 
1 1 1    7   -5    3 f  227.736   9.8027 42234.85  3617.71 39330.61  5124.18 45121.09  5108.28  218.644   14.545  234.486   13.500 -15.84236 19.84474 
1 1 1    7   -5    4 o  441.864   17.244 160683.80 12347.83 160683.80 12347.83   0.0000   0.0000  441.864   17.244  ?   ?  0.000000 17.24432 
1 1 1    7   -5    5 o  189.680   6.8832 29226.29  2115.77 26514.73  3664.50 30582.20  2591.32  179.688   12.666  193.923   8.2459 -14.23431 15.11336 
1 1 1    7   -5    6 o  156.536   10.426 20060.65  2629.57 20060.65  2629.57   0.0000   0.0000  156.536   10.426  ?   ?  0.000000 10.42571 
1 1 1    7   -5    7 o  108.473   8.4745  9630.95  1477.84  9630.95  1477.84   0.0000   0.0000  108.473   8.4745  ?   ?  0.000000 8.474490 
1 1 1    7   -5    8 o  191.851   12.244 30219.31  3786.92   0.0000   0.0000 30219.31  3786.92  ?   ?   191.851   12.244 0.000000 12.24438 
1 1 1    7   -5    9 o  194.235   12.221 30999.24  3827.20 30999.24  3827.20   0.0000   0.0000  194.235   12.221  ?   ?  0.000000 12.22128 
1 1 1    7   -5   11 o  134.716   6.7273 14769.55  1468.64 13400.07  2081.25 16127.84  2072.72  127.573   10.151  140.220   9.1722 -12.64724 13.68124 
1 1 1    7   -5   12 o  193.817   6.0064 30564.66  1886.53 29232.82  2663.59 31905.26  2672.34  189.118   8.6912  197.641   8.3437 -8.522568 12.04801 
1 1 1    7   -5   13 o  216.334   9.1797 38364.46  3218.16 35827.46  4534.30 40939.56  4568.21  207.231   13.577  221.944   12.755 -14.71239 18.62858 
1 1 1    7   -5   14 o  125.735   9.5535 13070.95  1932.05   0.0000   0.0000 13070.95  1932.05  ?   ?   125.735   9.5535 0.000000 9.553532 
1 1 1    7   -5   15 o   62.901   4.5042  3233.61  456.086  2939.20  783.587  3384.46  560.885   59.298   8.3884   64.236   5.4392 -4.937908 9.997520 
1 1 1    7   -5   16 o   94.395   5.8327  7293.68  887.849   0.0000   0.0000  7293.68  887.849  ?   ?    94.395   5.8327 0.000000 5.832652 
1 1 1    7   -5   17 o   98.676   8.7410  8081.49  1383.28  8081.49  1383.28   0.0000   0.0000   98.676   8.7410  ?   ?  0.000000 8.740978 
1 1 1    7   -5   18 o   89.405   8.7496  6644.01  1251.42  6644.01  1251.42   0.0000   0.0000   89.405   8.7496  ?   ?  0.000000 8.749616 
1 1 1    7   -5   19 f   34.081   11.905  867.508  809.274   0.0000   0.0000  867.508  809.274  ?   ?    34.081   11.905 0.000000 11.90461 
1 1 1    7   -5   20 o  120.207   6.8213 11864.39  1323.30 12447.24  1823.12 11215.40  1923.79  122.468   9.2545  115.867   10.355 6.601662 13.88771 
1 1 1    7   -5   21 o  172.410   6.8505 24390.11  1913.98 24294.64  3387.88 24434.86  2319.63  169.263   12.438  172.059   8.3193 -2.795441 14.96404 
1 1 1    7   -5   22 o   76.692   6.6626  4866.36  819.809  5640.08  1523.67  4551.11  972.590   80.887   11.987   73.728   8.2836 7.158127 14.57065 
1 1 1    7   -5   23 o   48.623   8.2927  2013.64  629.986  1774.52  1406.93  2073.61  704.567   45.896   15.714   49.115   9.1901 -3.218628 18.20428 
1 1 1    7   -5   24 o   97.415   5.1549  7774.56  810.874  7914.16  1217.14  7663.15  1087.31   97.620   7.7578   96.263   7.0184 1.356781 10.46147 
1 1 1    7   -4    0 o  324.808   12.830 86234.19  6752.96 93946.02  9558.87 78550.51  9541.40  337.311   17.548  307.771   19.227 29.53946 26.03071 
1 1 1    7   -4    1 o  381.113   15.357 119155.10  9484.70 119155.10  9484.70   0.0000   0.0000  381.113   15.357  ?   ?  0.000000 15.35725 
1 1 1    7   -4    2 o  289.275   9.4650 68119.48  4436.96 72943.37  7706.13 65727.27  5426.73  297.636   16.036  283.785   11.800 13.85162 19.90993 
1 1 1    7   -4    3 o  265.066   15.728 57846.41  6725.54   0.0000   0.0000 57846.41  6725.54  ?   ?   265.066   15.728 0.000000 15.72765 
1 1 1    7   -4    4 o  162.474   7.6505 21453.37  2014.33 19822.53  2860.00 23058.66  2837.51  155.479   11.431  167.902   10.481 -12.42300 15.50881 
1 1 1    7   -4    5 f  170.526   7.5690 23631.78  2091.63 26001.25  2970.10 21300.48  2946.08  178.351   10.320  161.208   11.350 17.14299 15.34039 
1 1 1    7   -4    6 f  225.405   7.4776 41290.20  2731.38 38461.49  4720.85 42713.60  3348.80  216.407   13.529  229.102   9.0199 -12.69576 16.26051 
1 1 1    7   -4    7 o  187.290   11.867 28756.32  3583.13 28756.32  3583.13   0.0000   0.0000  187.290   11.867  ?   ?  0.000000 11.86703 
1 1 1    7   -4    8 o  282.811   16.652 66084.41  7598.17   0.0000   0.0000 66084.41  7598.17  ?   ?   282.811   16.652 0.000000 16.65240 
1 1 1    7   -4    9 o  321.526   12.957 84674.09  6751.13 87096.59  9551.12 82255.23  9543.97  323.897   18.271  314.512   18.812 9.385254 26.22450 
1 1 1    7   -4   10 o  192.738   5.9332 30178.68  1853.15 30846.35  2616.04 29506.17  2625.49  194.616   8.2949  190.316   8.5129 4.300522 11.88590 
1 1 1    7   -4   11 o  468.581   18.326 183330.09 13915.52 195678.30 19690.38 171009.20 19668.67  476.914   25.571  443.765   27.486 33.14868 37.54111 
1 1 1    7   -4   12 o  303.112   18.118 77376.69  8858.97   0.0000   0.0000 77376.69  8858.97  ?   ?   303.112   18.118 0.000000 18.11827 
1 1 1    7   -4   13 o  187.888   6.0375 28742.66  1838.29 27687.53  2595.39 29804.88  2604.09  183.928   8.7076  190.893   8.4180 -6.965637 12.11139 
1 1 1    7   -4   14 o   38.783   4.9185  1242.76  302.171  1228.22  510.053  1250.63  375.078   37.982   8.4990   38.696   6.1900 -0.7138329 10.51422 
1 1 1    7   -4   15 o  129.009   6.9168 13637.35  1440.78   0.0000   0.0000 13637.35  1440.78  ?   ?   129.009   6.9168 0.000000 6.916799 
1 1 1    7   -4   16 o  159.227   7.5785 20764.55  1955.49 19975.48  2782.26 21534.87  2749.00  154.837   11.163  161.010   10.595 -6.173645 15.39058 
1 1 1    7   -4   17 o   90.755   5.8136  6749.85  850.510   0.0000   0.0000  6749.85  850.510  ?   ?    90.755   5.8136 0.000000 5.813555 
1 1 1    7   -4   18 o   88.393   9.0469  6510.92  1277.65   0.0000   0.0000  6510.92  1277.65  ?   ?    88.393   9.0469 0.000000 9.046886 
1 1 1    7   -4   19 o  120.279   9.3876 11980.57  1815.31 11980.57  1815.31   0.0000   0.0000  120.279   9.3876  ?   ?  0.000000 9.387650 
1 1 1    7   -4   20 o  157.627   6.1787 20297.41  1578.30 23201.52  2815.11 18966.08  1906.04  166.961   10.457  151.820   7.7733 15.14124 13.02995 
1 1 1    7   -4   21 o   89.049   5.5123  6503.26  791.552  6886.48  954.659  5660.23  1415.94   91.439   6.4847   81.573   10.991 9.866295 12.76149 
1 1 1    7   -4   22 o  131.271   7.0712 14218.56  1498.70 15264.66  2263.94 13402.52  1999.56  134.622   10.460  126.376   9.8413 8.245811 14.36156 
1 1 1    7   -4   23 o  100.910   6.9982  8440.09  1137.33  9546.04  1560.97  7188.60  1660.50  106.537   9.1296   91.361   11.468 15.17586 14.65848 
1 1 1    7   -4   24 o  118.858   7.6006 11703.29  1456.30 10315.32  1945.82 13470.82  2195.81  110.212   11.043  126.170   10.845 -15.95808 15.47800 
1 1 1    7   -3    0 o  418.016   16.592 143786.20 11239.46 147516.59 15901.26 140061.70 15888.73  419.603   23.479  408.465   24.111 11.13834 33.65400 
1 1 1    7   -3    1 o  244.282   7.2640 48493.25  2875.58 48616.17  4073.97 48371.21  4059.43  244.232   10.293  243.617   10.283 0.6145782 14.54941 
1 1 1    7   -3    2 o  278.694   7.9315 63146.42  3582.12 66110.73  5072.59 60197.71  5059.21  284.717   10.994  271.605   11.494 13.11267 15.90576 
1 1 1    7   -3    3 o  258.884   10.454 54611.39  4385.82 59648.39  6218.95 49627.36  6186.16  269.537   14.289  245.459   15.633 24.07765 21.17953 
1 1 1    7   -3    4 o  192.646   12.137 30413.15  3769.78   0.0000   0.0000 30413.15  3769.78  ?   ?   192.646   12.137 0.000000 12.13744 
1 1 1    7   -3    5 o  249.532   10.553 50738.23  4267.26 46784.37  6040.79 54676.50  6028.86  238.294   15.732  258.002   14.478 -19.70792 21.37998 
1 1 1    7   -3    6 f  546.333   31.694 255237.30 27939.77   0.0000   0.0000 255237.30 27939.77  ?   ?   546.333   31.694 0.000000 31.69418 
1 1 1    7   -3    7 o  293.333   9.7826 70081.31  4650.19 73057.70  8046.90 68588.96  5697.94  297.563   16.756  289.790   12.133 7.772827 20.68751 
1 1 1    7   -3    8 o  308.050   12.610 77592.36  6294.84 77592.36  6294.84   0.0000   0.0000  308.050   12.610  ?   ?  0.000000 12.60978 
1 1 1    7   -3    9 o  458.707   12.717 172222.91  9453.37 176146.41 13365.30 168294.91 13372.88  461.646   17.865  451.023   18.297 10.62259 25.57222 
1 1 1    7   -3   10 o  151.126   7.4509 18579.21  1824.75 21288.29  2566.16 15808.34  2595.26  161.233   9.8689  138.528   11.669 22.70522 15.28303 
1 1 1    7   -3   11 f  350.640   20.622 103642.60 11666.30 103642.60 11666.30   0.0000   0.0000  350.640   20.622  ?   ?  0.000000 20.62203 
1 1 1    7   -3   12 o  141.633   5.4810 16306.30  1258.01 16451.10  2157.58 16231.72  1548.47  141.504   9.4635  141.190   6.7677 0.3139801 11.63442 
1 1 1    7   -3   13 o  114.684   4.4199 10684.17  821.427 10698.90  1152.11 10668.95  1171.48  114.452   6.2353  114.274   6.3511 0.1779480 8.900297 
1 1 1    7   -3   14 o   61.341   7.8927  3127.82  766.369  3127.82  766.369   0.0000   0.0000   61.341   7.8927  ?   ?  0.000000 7.892663 
1 1 1    7   -3   15 o  171.043   7.9165 23969.18  2194.29 23399.32  3118.07 24528.30  3088.53  167.589   11.552  171.758   11.157 -4.169128 16.05967 
1 1 1    7   -3   16 o  143.941   5.6930 16890.49  1327.94 16623.83  2300.51 17023.74  1626.23  141.544   10.096  144.292   6.9548 -2.748459 12.25934 
1 1 1    7   -3   17 o  106.871   6.4291  9371.12  1108.27 10564.60  1540.17  8089.56  1595.98  112.997   8.4726   98.324   10.163 14.67361 13.23156 
1 1 1    7   -3   18 o   73.985   9.2550  4588.46  1085.34   0.0000   0.0000  4588.46  1085.34  ?   ?    73.985   9.2550 0.000000 9.255000 
1 1 1    7   -3   19 o   16.202   7.1180 -93.2646  360.230 -10.0161  412.100 -362.9229  741.688   18.325   7.8301   21.939   9.8865 -3.614120 12.61161 
1 1 1    7   -3   20 o   81.147   10.208  5535.75  1312.66  5535.75  1312.66   0.0000   0.0000   81.147   10.208  ?   ?  0.000000 10.20809 
1 1 1    7   -3   21 o  144.768   7.5073 17295.23  1755.18 16666.13  2557.29 17855.51  2413.36  140.490   11.329  145.963   10.268 -5.472961 15.28984 
1 1 1    7   -3   22 o   40.608   5.9388  1378.63  379.264  1253.19  574.147  1475.73  505.169   38.064   9.3707   41.640   7.7721 -3.576717 12.17444 
1 1 1    7   -3   23 f   59.429   8.2122  2986.00  769.744  3176.95  1005.76  2716.02  1195.93   60.540   10.640   54.981   13.517 5.558601 17.20274 
1 1 1    7   -3   24 f  128.182   5.2290 13433.05  1086.19 14664.30  1632.92 12455.93  1454.68  133.063   7.6043  122.691   7.3503 10.37182 10.57599 
1 1 1    7   -2    0 f  276.819   11.266 62565.68  5053.86 66200.25  7155.41 58947.66  7139.11  283.336   15.645  267.027   16.580 16.30844 22.79576 
1 1 1    7   -2    1 o  430.304   24.890 155942.91 17282.49 155942.91 17282.49   0.0000   0.0000  430.304   24.890  ?   ?  0.000000 24.89049 
1 1 1    7   -2    2 o  198.453   6.8992 31995.93  2218.77 30908.12  2713.74 34189.43  3853.54  194.908   8.5918  204.311   11.687 -9.403076 14.50564 
1 1 1    7   -2    3 o  333.985   9.4842 90813.93  5133.12 93535.28  7260.88 88094.91  7257.77  338.186   13.249  328.111   13.650 10.07571 19.02232 
1 1 1    7   -2    4 o  103.612   5.8457  8741.28  977.519  9251.18  1386.28  8237.02  1378.59  106.369   8.1033  100.276   8.5658 6.092484 11.79138 
1 1 1    7   -2    5 o  292.523   8.5435 69590.00  4049.97 68775.29  5725.56 70405.84  5729.49  290.257   12.172  293.701   12.038 -3.444580 17.11966 
1 1 1    7   -2    6 o  291.037   9.3549 68941.56  4412.08 64440.21  7633.35 71199.85  5406.72  279.457   16.936  295.461   11.292 -16.00406 20.35496 
1 1 1    7   -2    7 o  298.943   9.8775 72791.20  4785.09 74740.38  5863.62 68905.20  8279.27  302.551   11.959  288.648   17.786 13.90247 21.43322 
1 1 1    7   -2    8 o  172.768   8.4153 24282.97  2356.08 27410.82  3281.89 20956.56  3384.46  182.954   11.122  159.501   13.213 23.45328 17.27093 
1 1 1    7   -2    9 o  192.458   8.5829 30150.22  2676.87 29343.75  3735.45 31001.56  3837.95  189.031   12.260  194.321   12.250 -5.290085 17.33175 
1 1 1    7   -2   10 o   49.414   4.2740  1995.83  338.878  2165.26  484.775  1833.91  473.901   51.289   5.9427   47.082   6.3752 4.207329 8.715441 
1 1 1    7   -2   11 o  370.781   10.581 112479.10  6357.99 115827.50  8991.65 109130.90  8991.47  374.528   14.815  363.327   15.271 11.20071 21.27663 
1 1 1    7   -2   12 o  168.559   7.9432 23177.37  2169.71   0.0000   0.0000 23177.37  2169.71  ?   ?   168.559   7.9432 0.000000 7.943172 
1 1 1    7   -2   13 o  143.455   6.8074 16776.27  1582.54 18337.81  2252.13 15253.17  2224.23  149.299   9.3558  135.917   10.172 13.38173 13.82036 
1 1 1    7   -2   14 o  109.048   5.8463  9714.93  1029.37 11092.84  1475.81  8409.49  1436.48  116.172   7.8859  100.870   8.8783 15.30264 11.87482 
1 1 1    7   -2   15 o  259.719   10.938 55835.96  4603.62 54411.93  6493.11 57275.37  6528.05  252.985   15.919  259.836   15.575 -6.851456 22.27132 
1 1 1    7   -2   16 o  124.412   9.7989 12847.15  1959.59   0.0000   0.0000 12847.15  1959.59  ?   ?   124.412   9.7989 0.000000 9.798862 
1 1 1    7   -2   17 o   17.517   6.8720  147.372  284.518  146.660  318.059  150.227  636.534   18.235   7.2299   24.188   9.9928 -5.952902 12.33405 
1 1 1    7   -2   18 o  175.535   5.8280 25164.31  1657.81 24853.26  2342.93 25476.19  2346.08  173.737   8.3217  175.932   8.2289 -2.194901 11.70318 
1 1 1    7   -2   19 o   79.571   8.0849  5245.48  1028.04   0.0000   0.0000  5245.48  1028.04  ?   ?    79.571   8.0849 0.000000 8.084902 
1 1 1    7   -2   21 o   62.569   7.0046  3255.10  698.044  3255.10  698.044   0.0000   0.0000   62.569   7.0046  ?   ?  0.000000 7.004553 
1 1 1    7   -2   22 o   60.645   7.4566  3078.27  717.378  3045.69  907.126  3132.67  1172.10   59.679   9.7138   59.635   12.527 0.4432297E-01 15.85194 
1 1 1    7   -2   23 o  212.561   7.8112 37460.78  2690.65 38283.06  4628.34 37041.02  3306.84  209.643   13.699  210.066   9.7141 -0.4222107 16.79347 
1 1 1    7   -2   24 o   36.607   8.1913  1152.75  473.794  798.128  867.694  1303.41  565.549   33.435   12.250   38.808   9.1431 -5.372875 15.28564 
1 1 1    7   -1    0 o  120.610   6.3123 11848.27  1229.45 12531.13  1751.33 11184.75  1726.35  123.753   8.7901  116.824   9.1932 6.929016 12.71924 
1 1 1    7   -1    1 o  333.179   13.606 90956.56  7346.19 97278.65 10383.14 84620.01 10395.02  342.364   18.787  318.634   20.236 23.72968 27.61250 
1 1 1    7   -1    2 o  466.945   18.510 180127.80 14006.61 175845.30 19798.43 184418.91 19818.25  455.812   26.923  467.293   26.278 -11.48123 37.62116 
1 1 1    7   -1    3 o  539.703   31.358 249203.59 27307.53 249203.59 27307.53   0.0000   0.0000  539.703   31.358  ?   ?  0.000000 31.35798 
1 1 1    7   -1    4 o  258.431   10.556 54423.39  4420.61 50104.34  6236.93 58783.56  6266.55  246.642   15.686  267.529   14.509 -20.88779 21.36706 
1 1 1    7   -1    5 o  178.441   8.1035 25885.36  2343.28 29677.18  3311.59 22082.96  3316.20  190.524   10.770  163.963   12.577 26.56053 16.55782 
1 1 1    7   -1    6 o  172.158   7.7771 24090.03  2169.69 22383.37  3049.88 25838.81  3087.28  165.258   11.459  177.723   10.770 -12.46498 15.72625 
1 1 1    7   -1    7 o  258.802   15.548 55169.07  6490.65   0.0000   0.0000 55169.07  6490.65  ?   ?   258.802   15.548 0.000000 15.54834 
1 1 1    7   -1    8 o  481.770   15.588 190684.91 12169.94 194418.50 14895.17 183187.59 21107.06  484.871   18.957  464.284   28.187 20.58649 33.96852 
1 1 1    7   -1    9 o   89.398   4.8622  6504.50  701.751  6407.42  870.372  6684.84  1186.29   88.613   6.0982   90.272   8.1986 -1.658783 10.21791 
1 1 1    7   -1   10 o  188.256   9.1044 28887.95  2777.52   0.0000   0.0000 28887.95  2777.52  ?   ?   188.256   9.1044 0.000000 9.104431 
1 1 1    7   -1   11 o  188.195   6.8162 28816.61  2078.78 29007.81  2552.16 28439.70  3583.27  188.624   8.3494  185.793   11.965 2.830414 14.59010 
1 1 1    7   -1   12 o  160.610   7.5380 21032.40  1961.93 20429.77  2785.44 21625.75  2763.87  157.373   10.991  162.037   10.584 -4.664505 15.25847 
1 1 1    7   -1   13 o  116.476   5.2372 11033.55  988.540 10954.04  1710.84 11073.40  1211.19  115.248   9.2381  116.400   6.4462 -1.151634 11.26483 
1 1 1    7   -1   14 o  156.525   5.3888 19946.22  1366.88 20803.48  1932.02 19087.10  1934.10  159.503   7.4745  152.515   7.8521 6.988663 10.84087 
1 1 1    7   -1   15 o   64.741   5.9746  3446.97  619.756  2967.05  806.179  4140.42  969.065   59.519   8.6084   70.491   8.6658 -10.97196 12.21479 
1 1 1    7   -1   16 o  148.829   5.2289 18044.76  1261.11 18202.53  1780.70 17885.99  1786.27  149.081   7.3707  147.570   7.4942 1.511551 10.51143 
1 1 1    7   -1   17 o   63.824   10.060  3454.16  1006.03   0.0000   0.0000  3454.16  1006.03  ?   ?    63.824   10.060 0.000000 10.05997 
1 1 1    7   -1   18 o  130.678   6.9231 14029.28  1460.86 14029.28  1460.86   0.0000   0.0000  130.678   6.9231  ?   ?  0.000000 6.923113 
1 1 1    7   -1   19 o  187.636   8.7116 28946.76  2648.91 26759.69  3776.78 31064.25  3716.21  178.323   13.162  192.810   11.953 -14.48697 17.77961 
1 1 1    7   -1   20 o  121.718   9.4163 12334.08  1842.89   0.0000   0.0000 12334.08  1842.89  ?   ?   121.718   9.4163 0.000000 9.416265 
1 1 1    7   -1   21 o  113.445   9.6216 10777.99  1752.17 10777.99  1752.17   0.0000   0.0000  113.445   9.6216  ?   ?  0.000000 9.621608 
1 1 1    7   -1   22 o   93.419   6.7799  7225.34  1019.40  7225.34  1019.40   0.0000   0.0000   93.419   6.7799  ?   ?  0.000000 6.779884 
1 1 1    7   -1   23 o   43.619   6.0766  1591.52  417.865  1714.37  642.952  1501.68  549.818   44.536   9.2126   41.803   8.4076 2.732864 12.47239 
1 1 1    7    0    0 o  149.782   7.1136 18235.60  1726.65 18235.60  1726.65   0.0000   0.0000  149.782   7.1136  ?   ?  0.000000 7.113585 
1 1 1    7    0    1 o  197.348   7.0385 31650.74  2250.96 31256.29  2758.81 32436.30  3893.28  195.962   8.6875  198.838   12.141 -2.876038 14.92886 
1 1 1    7    0    2 o  305.709   8.4770 76033.13  4199.57 76002.38  5938.78 76063.89  5939.41  305.026   12.014  305.150   12.011 -0.1241455 16.98845 
1 1 1    7    0    3 o  300.684   17.687 74724.05  8580.51   0.0000   0.0000 74724.05  8580.51  ?   ?   300.684   17.687 0.000000 17.68737 
1 1 1    7    0    4 o  445.421   12.313 162003.50  8887.51 159965.91 12566.61 164042.59 12571.07  440.848   17.590  446.516   17.373 -5.667511 24.72339 
1 1 1    7    0    5 o  105.917   4.0347  9097.48  692.531 10125.05  995.174  8132.61  964.328  111.700   5.4978   99.916   5.9833 11.78409 8.125614 
1 1 1    7    0    6 o  155.240   5.8948 19562.50  1482.97 20401.91  1823.07 17920.71  2549.64  158.471   7.0990  147.894   10.711 10.57700 12.84983 
1 1 1    7    0    7 o  281.954   8.2111 64653.50  3751.78 68221.41  5305.64 61085.11  5305.99  289.148   11.323  273.495   11.972 15.65372 16.47832 
1 1 1    7    0    8 f  625.307   17.348 322424.31 17579.42 326403.59 24857.66 318442.69 24864.45  623.705   24.594  615.772   24.917 7.932922 35.01045 
1 1 1    7    0    9 o  151.622   5.8137 18668.45  1428.47 20613.61  1759.60 14908.59  2446.38  159.260   6.8179  134.620   11.319 24.63968 13.21374 
1 1 1    7    0   10 o  211.675   9.2177 36538.56  3161.92 34468.39  4477.65 38597.63  4465.63  204.393   13.596  216.557   12.782 -12.16389 18.66067 
1 1 1    7    0   11 o  157.599   7.4708 20230.90  1907.99 19448.96  2710.48 20998.96  2686.31  153.685   10.955  159.836   10.428 -6.151474 15.12481 
1 1 1    7    0   12 o   90.532   4.3057  6655.27  631.686  6464.35  884.361  6854.15  902.597   88.911   6.1762   91.572   6.1176 -2.661209 8.693153 
1 1 1    7    0   13 o   46.038   7.0243  1768.34  507.456  2052.87  666.306  1375.38  783.046   49.371   8.6429   40.302   11.451 9.069798 14.34669 
1 1 1    7    0   14 f   95.171   6.0903  7415.48  934.358  6657.87  1275.58  8292.60  1372.50   89.614   8.9014  100.189   8.5349 -10.57442 12.33208 
1 1 1    7    0   15 o  141.785   4.8943 16362.51  1124.55 16476.19  1584.61 16247.17  1596.15  141.963   6.8879  140.955   6.9878 1.008392 9.811856 
1 1 1    7    0   16 o   95.814   5.0162  7497.59  776.153  7450.87  1316.56  7522.48  960.885   94.777   8.6680   95.770   6.2252 -0.9926834 10.67177 
1 1 1    7    0   17 o  101.596   6.2294  8473.65  1020.65  7491.06  1474.83  9376.78  1413.93   94.588   9.7620  106.384   8.2664 -11.79656 12.79184 
1 1 1    7    0   18 o  138.465   9.9784 15960.83  2224.01   0.0000   0.0000 15960.83  2224.01  ?   ?   138.465   9.9784 0.000000 9.978412 
1 1 1    7    0   19 o  139.169   6.2337 15814.68  1405.88 15316.21  2407.47 16072.63  1731.84  135.427   11.066  139.821   7.6726 -4.393326 13.46612 
1 1 1    7    0   20 f  153.066   7.9687 19361.00  1969.80 21112.91  2729.32 17456.41  2845.76  158.655   10.678  143.361   12.370 15.29391 16.34139 
1 1 1    7    0   21 o   55.452   7.1094  2568.26  624.151   0.0000   0.0000  2568.26  624.151  ?   ?    55.452   7.1094 0.000000 7.109380 
1 1 1    7    0   22 o   42.248   8.1379  1531.56  536.941  1487.74  601.729  1702.80  1189.55   41.380   9.2104   44.279   14.436 -2.899376 17.12367 
1 1 1    7    0   23 o  200.251   13.899 34889.06  4482.31 34889.06  4482.31   0.0000   0.0000  200.251   13.899  ?   ?  0.000000 13.89852 
1 1 1    7    1    0 o  390.257   12.503 124558.30  7907.08 121235.70 13686.28 126222.90  9687.42  380.602   22.287  391.971   15.251 -11.36838 27.00582 
1 1 1    7    1    1 o   34.146   5.6959  971.951  304.082  971.951  304.082   0.0000   0.0000   34.146   5.6959  ?   ?  0.000000 5.695926 
1 1 1    7    1    2 o  441.479   25.517 164023.09 18177.78 164023.09 18177.78   0.0000   0.0000  441.479   25.517  ?   ?  0.000000 25.51705 
1 1 1    7    1    3 o  261.776   8.9179 55753.52  3783.11 56153.27  4629.19 54949.69  6564.35  262.448   10.884  258.297   15.758 4.152069 19.15158 
1 1 1    7    1    4 o  425.848   11.867 147994.41  8189.55 146929.30 11579.67 149060.20 11583.87  422.765   16.902  425.861   16.785 -3.096802 23.82076 
1 1 1    7    1    5 o  233.656   6.9292 44345.96  2623.70 43601.50  3708.36 45092.12  3712.60  231.389   9.8897  235.330   9.7352 -3.940399 13.87731 
1 1 1    7    1    6 o  107.739   6.3743  9458.61  1107.96   0.0000   0.0000  9458.61  1107.96  ?   ?   107.739   6.3743 0.000000 6.374300 
1 1 1    7    1    7 o  111.005   6.4289 10040.79  1151.52  9025.77  1663.86 10973.87  1595.29  104.791   9.9159  115.824   8.5600 -11.03288 13.09952 
1 1 1    7    1    8 o  301.901   11.833 74485.94  5789.00 85201.57  8205.46 63866.83  8168.42  321.836   15.733  277.358   18.276 44.47861 24.11520 
1 1 1    7    1    9 o  111.570   6.3250 10145.92  1138.86 10014.10  1626.53 10272.71  1595.12  110.479   9.1678  111.951   8.8649 -1.471870 12.75290 
1 1 1    7    1   10 o  258.956   7.7800 54605.60  3264.83 55636.54  4612.18 53570.20  4622.17  260.764   10.914  255.822   11.149 4.942245 15.60242 
1 1 1    7    1   11 o  163.010   5.3835 21594.58  1422.11 21887.68  2002.20 21296.16  2020.25  163.878   7.5393  161.626   7.7132 2.251526 10.78586 
1 1 1    7    1   12 o  222.559   13.879 41256.91  4980.69 41256.91  4980.69   0.0000   0.0000  222.559   13.879  ?   ?  0.000000 13.87902 
1 1 1    7    1   13 o  113.570   4.5391 10484.28  835.387 10249.47  1175.45 10723.91  1187.47  111.916   6.5093  114.500   6.4257 -2.583473 9.146630 
1 1 1    7    1   14 o  188.913   6.0599 29110.63  1855.16 29733.85  2621.95 28485.84  2625.24  190.312   8.5016  186.218   8.6995 4.093842 12.16382 
1 1 1    7    1   15 o  169.585   5.6553 23448.78  1554.19 23293.45  2194.43 23605.11  2201.50  168.488   8.0370  169.619   8.0092 -1.130737 11.34641 
1 1 1    7    1   16 o  123.632   6.5485 12537.29  1307.30 13243.98  1888.04 11886.44  1811.91  126.315   9.2888  119.589   9.4260 6.726509 13.23369 
1 1 1    7    1   17 o  108.312   5.2692  9572.87  924.859  9887.47  1597.17  9414.17  1134.40  108.957   9.1299  107.007   6.5736 1.949821 11.25021 
1 1 1    7    1   18 o  218.272   6.7770 38984.37  2397.12 38369.14  3384.13 39603.91  3395.98  215.445   9.6929  218.938   9.5717 -3.493073 13.62242 
1 1 1    7    1   20 o  117.871   5.7475 11369.69  1097.84 11480.03  1301.30 11097.25  2044.78  118.012   6.8337  114.412   11.171 3.600182 13.09555 
1 1 1    7    1   21 o  137.612   6.1468 15529.33  1370.75 15286.53  2376.69 15650.36  1677.95  134.377   11.011  137.532   7.5577 -3.155151 13.35504 
1 1 1    7    1   22 o   32.203   9.4814  890.188  528.088   0.0000   0.0000  890.188  528.088  ?   ?    32.203   9.4814 0.000000 9.481375 
1 1 1    7    1   23 o  196.784   13.815 33673.84  4377.49 33673.84  4377.49   0.0000   0.0000  196.784   13.815  ?   ?  0.000000 13.81467 
1 1 1    7    2    0 f  569.542   33.314 279805.41 30613.13   0.0000   0.0000 279805.41 30613.13  ?   ?   569.542   33.314 0.000000 33.31362 
1 1 1    7    2    1 o  208.265   12.953 35596.64  4350.03   0.0000   0.0000 35596.64  4350.03  ?   ?   208.265   12.953 0.000000 12.95321 
1 1 1    7    2    3 o  334.594   19.495 92776.88 10524.81 92776.88 10524.81   0.0000   0.0000  334.594   19.495  ?   ?  0.000000 19.49510 
1 1 1    7    2    4 o  392.174   15.740 126213.40 10003.48 121924.40 14151.91 130496.50 14142.21  382.111   22.961  395.766   22.140 -13.65485 31.89613 
1 1 1    7    2    5 o  408.111   16.363 136877.50 10821.99 129095.20 15308.08 144652.59 15301.13  392.411   24.191  416.244   22.770 -23.83292 33.22155 
1 1 1    7    2    6 o  222.847   9.5748 40444.08  3457.75 39388.59  4896.35 41494.12  4883.68  218.883   13.876  224.771   13.470 -5.888519 19.33827 
1 1 1    7    2    7 o  225.942   7.6556 41507.86  2803.06 41533.84  4821.46 41494.60  3445.10  224.848   13.291  225.705   9.4190 -0.8568115 16.29033 
1 1 1    7    2    8 o  284.043   8.0810 65651.99  3719.70 68866.36  5257.62 62430.71  5263.28  290.351   11.174  276.332   11.754 14.01868 16.21742 
1 1 1    7    2    9 o   48.272   4.9538  1911.31  382.020  1861.03  519.586  1970.47  563.611   47.336   6.9832   48.672   7.3769 -1.336231 10.15794 
1 1 1    7    2   10 o  436.562   17.829 158962.70 12613.37 171682.09 17826.58 146210.59 17849.45  447.312   24.688  410.494   26.983 36.81830 36.57285 
1 1 1    7    2   11 o  235.730   14.548 46273.86  5530.36 46273.86  5530.36   0.0000   0.0000  235.730   14.548  ?   ?  0.000000 14.54826 
1 1 1    7    2   12 o  191.181   6.9786 29817.33  2162.05 30508.83  3724.40 29465.85  2655.25  191.748   12.047  189.709   8.6370 2.038864 14.82330 
1 1 1    7    2   13 o  245.550   7.4088 49310.09  2948.10 50055.51  4167.08 48563.11  4171.39  246.280   10.441  242.507   10.615 3.773026 14.88910 
1 1 1    7    2   14 o   34.564   5.7713  1000.02  311.860  964.732  416.768  1044.91  470.107   33.647   7.7961   34.984   8.3985 -1.337006 11.45921 
1 1 1    7    2   15 o   20.470   7.2333  299.387  299.351  390.363  521.317  254.632  365.642   25.136   9.4412   20.811   7.8867 4.324314 12.30185 
1 1 1    7    2   16 o  141.540   5.1650 16337.25  1184.69 16487.49  1666.39 16183.71  1684.58  141.560   7.2888  140.202   7.4411 1.358490 10.41619 
1 1 1    7    2   17 o  152.145   7.6838 19083.59  1888.35 18712.46  2593.71 19502.21  2754.62  149.422   10.784  152.342   11.237 -2.919846 15.57472 
1 1 1    7    2   18 o   48.098   14.446  1983.91  1216.51   0.0000   0.0000  1983.91  1216.51  ?   ?    48.098   14.446 0.000000 14.44622 
1 1 1    7    2   19 o   43.810   6.0037  1597.41  415.024  1545.05  604.530  1644.08  570.788   42.464   9.0610   43.980   8.3133 -1.516052 12.29688 
1 1 1    7    2   20 o  150.945   6.3897 18700.71  1562.99 19038.22  1872.79 17926.09  2837.21  151.703   7.6425  144.918   12.195 6.784836 14.39157 
1 1 1    7    2   21 o   40.144   9.2983  1398.11  593.013   0.0000   0.0000  1398.11  593.013  ?   ?    40.144   9.2983 0.000000 9.298285 
1 1 1    7    2   22 o   62.740   6.6159  3283.36  662.508  3241.85  1075.29  3308.76  841.117   60.753   11.339   62.407   8.5412 -1.653587 14.19593 
1 1 1    7    2   23 o  141.383   13.741 17483.23  3108.52   0.0000   0.0000 17483.23  3108.52  ?   ?   141.383   13.741 0.000000 13.74111 
1 1 1    7    3    0 o  340.695   13.762 94977.18  7598.24 96128.05 10758.20 93831.71 10732.92  340.528   19.578  336.345   19.778 4.182953 27.82940 
1 1 1    7    3    1 o  298.778   17.558 73726.22  8463.87   0.0000   0.0000 73726.22  8463.87  ?   ?   298.778   17.558 0.000000 17.55807 
1 1 1    7    3    3 o  135.932   9.9238 15127.19  2170.92 15127.19  2170.92   0.0000   0.0000  135.932   9.9238  ?   ?  0.000000 9.923808 
1 1 1    7    3    4 o  388.258   15.550 123722.00  9783.71 123722.00  9783.71   0.0000   0.0000  388.258   15.550  ?   ?  0.000000 15.54991 
1 1 1    7    3    5 o  119.532   5.2624 11594.91  1019.35 11796.93  1261.05 11214.05  1731.47  120.347   6.4901  117.010   9.2057 3.336731 11.26346 
1 1 1    7    3    6 o  319.669   9.0250 83195.65  4675.21 83329.66  6605.37 83061.12  6618.14  319.164   12.771  318.639   12.817 0.5255737 18.09340 
1 1 1    7    3    7 o  262.786   11.021 56389.57  4693.42 54648.72  6582.17 58190.21  6694.26  257.168   15.872  265.476   15.629 -8.307526 22.27528 
1 1 1    7    3    8 o  201.963   9.4050 33259.89  3078.13 42172.48  4327.99 24137.17  4378.72  226.705   11.822  170.312   16.055 56.39227 19.93742 
1 1 1    7    3    9 o  111.024   7.0142 10069.28  1255.49 14197.27  1736.03  5542.96  1817.86  131.743   8.1719   80.840   14.405 50.90247 16.56109 
1 1 1    7    3   10 o  187.116   5.7634 28469.48  1747.62 28352.17  2459.61 28589.10  2483.58  186.404   8.1425  187.174   8.1880 -0.7698669 11.54742 
1 1 1    7    3   11 o  214.585   7.5283 37584.25  2617.90 38707.87  3216.28 35378.40  4506.40  217.397   9.1295  206.097   13.569 11.30003 16.35411 
1 1 1    7    3   12 o   66.602   4.7116  3624.70  505.247  3714.95  640.355  3475.86  822.369   67.267   5.9353   64.689   8.0165 2.577560 9.974566 
1 1 1    7    3   13 o  141.063   6.9887 16270.18  1597.59 16673.01  2279.02 15880.98  2240.14  141.804   9.9812  138.353   10.060 3.450653 14.17161 
1 1 1    7    3   14 o  224.417   9.7321 41586.83  3539.30 41930.54  5022.22 41247.70  4988.61  222.747   13.984  220.904   14.008 1.842896 19.79345 
1 1 1    7    3   15 o   22.833   6.6664  434.530  262.036  393.461  381.735  471.124  360.338   23.260   8.1732   24.368   7.9452 -1.107590 11.39859 
1 1 1    7    3   16 o   90.971   6.6711  6819.26  976.603  6824.21  1289.96  6812.61  1494.82   90.417   8.9201   89.853   10.462 0.5641098 13.74843 
1 1 1    7    3   17 o   71.263   7.2359  4206.75  824.041  4576.80  1030.73  3551.28  1371.80   74.002   8.7653   63.695   13.697 10.30676 16.26160 
1 1 1    7    3   18 o  108.594   4.9836  9606.03  877.012  9768.08  1225.63  9435.99  1255.47  109.014   6.9743  107.068   7.2791 1.945435 10.08102 
1 1 1    7    3   19 o   67.938   8.0837  3862.71  872.502  4053.06  1073.23  3491.72  1498.34   69.100   9.8642   62.432   14.997 6.668087 17.95060 
1 1 1    7    3   20 o   94.480   6.5005  7364.27  989.225  6306.66  1479.45  8219.44  1330.35   86.008   10.856   99.285   8.3459 -13.27621 13.69366 
1 1 1    7    3   21 f  115.141   5.9404 10936.68  1104.64 10958.66  1295.88 10878.26  2112.69  114.865   6.9952  111.965   11.823 2.899567 13.73710 
1 1 1    7    3   22 o   45.935   17.628  1537.92  1841.22   0.0000   0.0000  1537.92  1841.22  ?   ?    45.935   17.628 0.000000 17.62819 
1 1 1    7    4    0 o   76.902   4.0883  4809.49  507.657  4721.90  710.202  4901.01  725.928   76.052   5.8064   77.488   5.8236 -1.435577 8.223708 
1 1 1    7    4    1 o  183.369   5.8302 27292.67  1732.48 27311.56  2445.14 27273.62  2455.10  183.272   8.2329  183.141   8.2723 0.1304169 11.67096 
1 1 1    7    4    2 o   72.611   4.8739  4296.60  570.176  4039.58  984.412  4426.35  699.446   69.907   8.8907   73.607   5.9137 -3.699654 10.67790 
1 1 1    7    4    3 o  256.060   10.471 53443.47  4344.92   0.0000   0.0000 53443.47  4344.92  ?   ?   256.060   10.471 0.000000 10.47088 
1 1 1    7    4    4 o  321.633   18.846 85777.21  9779.99 85777.21  9779.99   0.0000   0.0000  321.633   18.846  ?   ?  0.000000 18.84613 
1 1 1    7    4    5 o  302.196   17.866 75645.00  8710.61 75645.00  8710.61   0.0000   0.0000  302.196   17.866  ?   ?  0.000000 17.86645 
1 1 1    7    4    6 o  248.886   15.166 51112.61  6087.50 51112.61  6087.50   0.0000   0.0000  248.886   15.166  ?   ?  0.000000 15.16558 
1 1 1    7    4    7 o   69.138   7.5034  3933.86  827.191  4316.29  1045.31  3293.17  1352.99   72.208   9.1376   62.143   13.795 10.06551 16.54693 
1 1 1    7    4    8 o  153.570   5.3297 19154.19  1326.36 18896.50  1861.35 19420.00  1890.49  152.354   7.5391  154.448   7.5533 -2.094574 10.67195 
1 1 1    7    4    9 o   63.778   4.5841  3319.87  470.621  3199.64  649.552  3452.72  682.810   62.369   6.5232   64.804   6.5938 -2.434551 9.275264 
1 1 1    7    4   10 o   63.766   4.4369  3318.53  455.629  3601.08  629.903  3008.47  659.854   66.260   5.9290   60.375   6.8664 5.885143 9.071920 
1 1 1    7    4   11 f  120.793   6.5844 11934.33  1284.02 11679.98  1840.41 12175.56  1792.29  118.860   9.6378  121.483   9.1717 -2.623840 13.30441 
1 1 1    7    4   12 o  270.588   11.480 60732.33  5034.12 58619.38  7132.87 62829.29  7105.84  261.869   16.898  271.698   16.213 -9.828949 23.41818 
1 1 1    7    4   13 o  183.031   8.3960 27528.47  2490.29 26389.46  3537.09 28648.00  3506.73  177.365   12.384  185.142   11.749 -7.776794 17.07037 
1 1 1    7    4   14 o   85.662   5.0488  5998.83  697.757  5797.03  1206.59  6100.22  855.269   83.380   9.0764   86.200   6.1633 -2.820305 10.97123 
1 1 1    7    4   15 o   68.744   7.1056  3917.63  780.162  4934.81  1023.24  2505.31  1205.71   76.941   8.3401   53.345   13.832 23.59591 16.15166 
1 1 1    7    4   16 f   68.719   4.6373  3865.29  513.390  3611.53  721.160  4126.05  731.026   66.013   6.8406   70.686   6.4529 -4.672836 9.403957 
1 1 1    7    4   17 o   75.580   5.8448  4690.35  710.303  4086.68  1194.76  5020.35  883.369   69.323   11.003   77.980   7.0672 -8.657570 13.07703 
1 1 1    7    4   18 f   90.794   6.5685  6786.08  959.931  6170.44  1457.85  7257.30  1275.45   85.413   10.772   93.424   8.5182 -8.010696 13.73311 
1 1 1    7    4   19 o   70.788   6.4176  4148.41  728.192  4173.55  1152.54  4131.70  939.458   69.801   10.515   70.111   8.4381 -0.3097610 13.48238 
1 1 1    7    4   20 o   67.883   5.8825  3808.77  640.712  3762.26  1068.75  3834.87  800.512   66.165   10.303   67.732   7.4143 -1.566986 12.69346 
1 1 1    7    4   21 o   98.976   8.4765  8258.04  1346.46  8100.40  1641.72  8581.98  2353.34   96.972   10.621   96.784   15.530 0.1881180 18.81432 
1 1 1    7    4   22 o  104.913   7.0056  9129.90  1184.21   0.0000   0.0000  9129.90  1184.21  ?   ?   104.913   7.0056 0.000000 7.005645 
1 1 1    7    5    0 o  163.190   7.7269 21647.40  2043.41 21127.64  2846.68 22199.90  2934.97  160.585   11.005  164.619   11.066 -4.033188 15.60702 
1 1 1    7    5    1 o  404.924   16.384 134805.20 10751.30 142785.20 15189.33 126793.00 15219.98  413.392   22.761  388.671   24.286 24.72058 33.28501 
1 1 1    7    5    2 o   35.470   9.3379  1061.36  544.108  1090.59  641.128  986.094  1028.72   36.174   10.389   37.535   13.393 -1.360386 16.95040 
1 1 1    7    5    3 o  149.420   6.8724 18140.04  1664.07 12064.05  2231.27 25755.14  2497.94  121.020   11.516  177.898   8.6647 -56.87874 14.41181 
1 1 1    7    5    5 o  183.226   8.5940 27334.26  2551.74   0.0000   0.0000 27334.26  2551.74  ?   ?   183.226   8.5940 0.000000 8.593983 
1 1 1    7    5    6 o  227.175   9.8935 42113.50  3642.24 42113.50  3642.24   0.0000   0.0000  227.175   9.8935  ?   ?  0.000000 9.893547 
1 1 1    7    5    7 o  391.594   15.830 126867.10 10045.34 126867.10 10045.34   0.0000   0.0000  391.594   15.830  ?   ?  0.000000 15.82970 
1 1 1    7    5    8 o  130.395   4.9970 13811.74  1055.91 14090.38  1482.64 13524.96  1504.16  131.361   6.9900  128.654   7.2441 2.707367 10.06663 
1 1 1    7    5    9 o  145.260   7.3084 17251.00  1714.88 16508.44  2445.79 17969.08  2405.12  141.350   10.758  147.667   10.112 -6.316055 14.76425 
1 1 1    7    5   10 o  184.598   8.2011 27883.71  2453.32 30548.45  3498.71 25306.09  3441.04  192.064   11.291  174.410   12.253 17.65413 16.66146 
1 1 1    7    5   11 o  170.883   6.6827 23846.14  1850.58 24550.42  3172.81 23483.01  2278.25  171.739   11.466  169.218   8.3080 2.520508 14.15979 
1 1 1    7    5   12 o   47.524   5.1134  1860.50  387.603  1834.72  538.041  1888.32  558.859   46.789   7.3373   47.445   7.5194 -0.6559067 10.50601 
1 1 1    7    5   13 o  100.606   6.9710  8324.40  1129.51  8062.94  1468.59  8703.03  1767.30   98.433   9.3176  101.828   10.878 -3.395500 14.32315 
1 1 1    7    5   14 o   25.138   9.6080  366.912  545.592  371.960  664.909  356.508  954.546   26.858   10.514   30.468   12.371 -3.609793 16.23571 
1 1 1    7    5   15 o   73.665   5.2537  4452.44  623.060  3978.95  1058.42  4703.52  770.758   68.533   9.8100   75.510   6.3579 -6.976883 11.69016 
1 1 1    7    5   16 o  103.703   5.6752  8805.99  950.120  8633.26  1633.46  8894.31  1168.04  101.550   10.058  103.948   6.9745 -2.397041 12.23970 
1 1 1    7    5   17 o  109.686   9.3088 10008.16  1639.01   0.0000   0.0000 10008.16  1639.01  ?   ?   109.686   9.3088 0.000000 9.308832 
1 1 1    7    5   19 o  133.003   5.3197 14471.18  1146.59 14501.30  1581.68 14437.82  1664.54  132.357   7.4039  131.905   7.8220 0.4521942 10.77038 
1 1 1    7    5   20 o  162.732   8.9376 22315.78  2347.92 21150.26  3087.71 23913.60  3615.28  155.745   12.335  164.325   13.701 -8.580292 18.43568 
1 1 1    7    5   21 o  197.386   6.5787 32137.31  2104.31 32040.72  2931.48 32239.98  3022.48  195.402   9.2577  195.811   9.5251 -0.4091187 13.28281 
1 1 1    7    6    0 o  398.168   13.029 129714.70  8407.03 127748.90 14538.85 130702.10 10304.47  390.496   23.078  398.719   15.948 -8.222046 28.05191 
1 1 1    7    6    1 f   98.065   5.2242  7826.65  827.222  7722.36  1180.48  7927.28  1159.54   97.171   7.5560   98.488   7.3175 -1.316460 10.51851 
1 1 1    7    6    2 o  124.787   5.5007 12640.54  1112.35 12248.89  1575.59 13029.73  1570.62  122.456   7.9835  126.348   7.7078 -3.892136 11.09710 
1 1 1    7    6    3 o  254.666   7.6884 52750.28  3172.94 53627.06  4483.94 51870.93  4490.50  256.301   10.796  252.034   10.995 4.266479 15.40878 
1 1 1    7    6    4 o  580.518   16.323 278101.41 15355.62 275025.09 21712.29 281179.81 21719.96  571.826   23.431  578.422   23.172 -6.596130 32.95338 
1 1 1    7    6    5 o   54.318   7.9776  2452.80  681.299   0.0000   0.0000  2452.80  681.299  ?   ?    54.318   7.9776 0.000000 7.977553 
1 1 1    7    6    6 o   88.119   6.8009  6354.57  963.648   0.0000   0.0000  6354.57  963.648  ?   ?    88.119   6.8009 0.000000 6.800896 
1 1 1    7    6    7 o  221.223   13.949 40615.43  4974.91 40615.43  4974.91   0.0000   0.0000  221.223   13.949  ?   ?  0.000000 13.94853 
1 1 1    7    6    8 o  174.563   11.811 25227.82  3321.62 25227.82  3321.62   0.0000   0.0000  174.563   11.811  ?   ?  0.000000 11.81147 
1 1 1    7    6    9 o   95.289   5.3236  7410.78  818.770  7738.08  1406.71  7243.08  1006.90   96.726   9.0808   94.009   6.6524 2.716766 11.25675 
1 1 1    7    6   10 o   36.877   6.2902  1140.05  362.425  1139.79  509.033  1140.31  516.133   36.543   8.7177   36.547   8.8165 -0.3971100E-02 12.39876 
1 1 1    7    6   11 o  117.167   7.2672 11282.82  1373.03 11868.71  1824.59 10517.88  2084.85  119.598   9.4923  111.859   11.673 7.738251 15.04555 
1 1 1    7    6   12 o  228.775   10.202 43351.56  3782.19 44120.97  5287.80 42545.59  5412.02  227.966   14.387  223.376   15.038 4.590210 20.81228 
1 1 1    7    6   13 o   55.877   4.9611  2564.45  444.555  2706.10  608.051  2401.78  651.597   57.106   6.6977   53.534   7.7353 3.572758 10.23203 
1 1 1    7    6   14 o  139.237   10.152 16236.36  2274.79   0.0000   0.0000 16236.36  2274.79  ?   ?   139.237   10.152 0.000000 10.15154 
1 1 1    7    6   15 o   77.570   6.7779  4969.70  843.464   0.0000   0.0000  4969.70  843.464  ?   ?    77.570   6.7779 0.000000 6.777944 
1 1 1    7    6   16 o   84.105   8.8046  5892.13  1182.24   0.0000   0.0000  5892.13  1182.24  ?   ?    84.105   8.8046 0.000000 8.804628 
1 1 1    7    6   17 o   81.347   5.9443  5444.87  778.180  5161.94  1331.22  5591.74  959.116   77.826   10.850   82.134   7.2814 -4.308235 13.06716 
1 1 1    7    6   18 o  104.027   10.184  9160.41  1694.74  9160.41  1694.74   0.0000   0.0000  104.027   10.184  ?   ?  0.000000 10.18374 
1 1 1    7    6   19 o   25.770   10.980   62.055  806.111  230.920  912.639 -537.2525  1719.31   28.558   11.896   33.405   15.053 -4.846806 19.18595 
1 1 1    7    6   20 o   41.064   8.0771  1454.03  518.342  1472.98  840.748  1442.40  658.350   40.767   11.952   40.450   10.080 0.3171959 15.63509 
1 1 1    7    6   21 f  167.346   8.2203 23341.15  2229.27 25993.69  3309.63 21138.26  3016.09  173.703   11.828  156.449   11.988 17.25423 16.84057 
1 1 1    7    7    0 o  155.068   5.5514 19522.32  1395.03 21814.13  2011.15 17397.05  1936.69  163.778   7.5776  145.984   8.2200 17.79431 11.17983 
1 1 1    7    7    1 o  119.660   5.5973 11625.96  1085.38 11653.53  1529.10 11597.95  1540.88  119.414   7.9471  119.118   8.0293 0.2967682 11.29721 
1 1 1    7    7    2 o  293.955   8.4858 70368.27  4042.29 68349.32  5709.42 72397.51  5723.94  288.935   12.194  297.448   11.875 -8.512726 17.02052 
1 1 1    7    7    3 o  343.103   9.8050 96076.48  5451.67 96360.01  7706.26 95792.43  7713.38  342.369   13.890  341.340   13.944 1.029144 19.68177 
1 1 1    7    7    4 o  259.772   11.056 55240.48  4654.41 53977.89  6617.50 56476.58  6547.72  254.861   16.105  260.930   15.556 -6.068756 22.39118 
1 1 1    7    7    5 o   74.188   10.664  4597.71  1245.24  4597.71  1245.24   0.0000   0.0000   74.188   10.664  ?   ?  0.000000 10.66422 
1 1 1    7    7    7 o  102.812   7.4321  8670.65  1229.92   0.0000   0.0000  8670.65  1229.92  ?   ?   102.812   7.4321 0.000000 7.432088 
1 1 1    7    7    8 o  209.302   7.6076 35811.80  2580.36 35801.14  3131.23 35834.36  4555.03  208.829   9.2527  206.934   13.660 1.894791 16.49875 
1 1 1    7    7    9 o   67.952   9.1175  3861.80  978.686  3861.80  978.686   0.0000   0.0000   67.952   9.1175  ?   ?  0.000000 9.117537 
1 1 1    7    7   10 o  105.953   9.4151  9328.55  1599.73  9328.55  1599.73   0.0000   0.0000  105.953   9.4151  ?   ?  0.000000 9.415150 
1 1 1    7    7   11 o  280.935   8.4015 64925.53  3824.90 66430.58  5399.39 63409.45  5419.13  282.110   11.811  275.390   12.143 6.719574 16.93933 
1 1 1    7    7   12 o  233.702   8.4329 45009.96  3193.70 46077.92  3879.53 42764.51  5625.42  235.565   10.163  222.794   15.681 12.77113 18.68629 
1 1 1    7    7   13 o   32.637   7.4665  910.602  386.336  839.506  573.652  969.613  522.629   31.848   9.9880   33.666   9.2806 -1.818235 13.63414 
1 1 1    7    7   14 o  174.393   8.2370 25100.69  2327.86 24282.73  3316.86 25894.67  3267.87  169.331   12.169  175.242   11.572 -5.911972 16.79267 
1 1 1    7    7   15 o   59.225   6.8705  2910.30  647.149  3109.05  1021.62  2777.09  836.349   60.276   10.858   57.276   9.3321 2.999928 14.31751 
1 1 1    7    7   16 o   64.572   9.0205  3514.75  918.141   0.0000   0.0000  3514.75  918.141  ?   ?    64.572   9.0205 0.000000 9.020514 
1 1 1    7    7   17 o   85.859   8.4708  6180.94  1163.24  5836.10  1468.97  6760.76  1904.82   82.345   11.307   87.514   13.896 -5.168617 17.91469 
1 1 1    7    7   18 o   70.494   5.3112  4092.62  602.277  4178.42  862.458  4010.94  841.427   70.631   7.6577   69.194   7.6310 1.437561 10.81074 
1 1 1    7    7   19 o   73.644   6.6231  4526.59  781.954  5469.08  1546.23  4202.72  906.403   78.280   12.618   70.436   8.0876 7.843727 14.98735 
1 1 1    7    7   20 o   51.149   8.3803  2234.93  670.564  979.238  1019.14  3193.59  890.474   36.213   13.274   61.045   9.2949 -24.83259 16.20513 
1 1 1    7    8    0 o  112.831   7.7029 10409.38  1400.02  7976.13  2200.99 12062.91  1814.39   97.461   14.367  121.267   9.3037 -23.80588 17.11606 
1 1 1    7    8    1 o   48.463   10.109  1989.28  768.243  2347.11  1465.27  1853.62  902.188   52.962   15.843   46.677   11.893 6.285507 19.81008 
1 1 1    7    8    2 o  223.316   9.9954 40761.80  3617.22 38680.34  5182.17 42739.51  5051.37  215.913   14.902  227.388   13.773 -11.47472 20.29216 
1 1 1    7    8    3 o  268.747   11.485 59273.96  5001.66 57439.57  7124.19 61056.98  7023.72  262.147   16.859  270.673   16.085 -8.525940 23.30179 
1 1 1    7    8    4 o  106.257   4.9858  9173.37  858.527  9178.70  1196.61  9167.71  1232.46  105.919   7.0111  105.823   7.2301 0.9560394E-01 10.07123 
1 1 1    7    8    5 o   51.791   6.2875  2215.71  516.879  1872.74  804.595  2456.71  674.458   46.820   10.821   54.300   7.8961 -7.479458 13.39589 
1 1 1    7    8    6 o  240.715   8.5705 47440.10  3343.23 50013.77  5780.40 46146.41  4098.23  244.339   14.666  236.734   10.683 7.604370 18.14449 
1 1 1    7    8    7 o  275.170   17.299 64588.75  7674.91   0.0000   0.0000 64588.75  7674.91  ?   ?   275.170   17.299 0.000000 17.29947 
1 1 1    7    8    8 o  126.112   11.434 13303.62  2311.27   0.0000   0.0000 13303.62  2311.27  ?   ?   126.112   11.434 0.000000 11.43372 
1 1 1    7    8    9 o  227.277   10.106 42746.50  3722.13 42645.93  5195.74 42852.53  5334.79  224.231   14.374  224.516   14.745 -0.2849426 20.59199 
1 1 1    7    8   10 o  125.464   6.9978 12930.97  1417.10 12930.97  1417.10   0.0000   0.0000  125.464   6.9978  ?   ?  0.000000 6.997757 
1 1 1    7    8   11 o  135.325   7.2044 15068.25  1574.21 14639.57  2277.61 15460.35  2178.26  132.163   10.727  136.154   9.9411 -3.990417 14.62510 
1 1 1    7    8   12 o   96.081   6.6583  7608.28  1030.31  6832.90  1547.80  8225.23  1380.65   89.765   10.861   99.355   8.6617 -9.590614 13.89214 
1 1 1    7    8   13 o   98.400   6.4051  7968.10  1015.79  9000.50  1549.01  7189.16  1345.49  103.753   9.3121   92.718   9.0711 11.03500 13.00002 
1 1 1    7    8   14 o   63.029   5.7333  3270.00  579.199  3011.98  809.577  3540.54  828.990   59.873   8.5900   65.141   8.0226 -5.268238 11.75375 
1 1 1    7    8   15 o  122.196   11.743 12643.14  2296.68 12643.14  2296.68   0.0000   0.0000  122.196   11.743  ?   ?  0.000000 11.74270 
1 1 1    7    8   16 o  131.683   11.222 14777.99  2371.94 14777.99  2371.94   0.0000   0.0000  131.683   11.222  ?   ?  0.000000 11.22231 
1 1 1    7    8   17 o  117.532   5.3838 11314.32  1025.42 10997.70  1419.32 11660.05  1483.12  115.009   7.6592  118.390   7.7736 -3.381783 10.91295 
1 1 1    7    8   18 o   87.522   6.6904  6383.18  941.720  6179.45  1736.50  6468.06  1120.86   82.843   13.392   87.601   7.9832 -4.757988 15.59071 
1 1 1    7    8   19 o   36.423   10.508  1156.39  654.518  1076.67  1428.69  1177.56  736.333   39.865   15.466   36.882   11.275 2.982792 19.13948 
1 1 1    7    9    0 o  153.345   8.0196 19226.89  1985.94 20177.12  2990.93 18477.62  2655.92  156.267   11.900  149.714   11.025 6.553696 16.22221 
1 1 1    7    9    1 o  170.344   5.7567 23594.84  1589.11 24201.46  2252.79 22994.04  2241.93  172.225   8.0717  167.849   8.2423 4.375992 11.53637 
1 1 1    7    9    2 o  100.829   4.9474  8260.87  808.381  7802.76  1129.85  8741.32  1157.08   97.579   7.1959  103.348   6.9492 -5.769081 10.00362 
1 1 1    7    9    3 o   71.387   5.4238  4168.30  622.755  3828.27  851.847  4558.67  912.719   68.026   7.8729   74.341   7.6873 -6.315338 11.00348 
1 1 1    7    9    4 o  233.999   15.063 45956.86  5681.70   0.0000   0.0000 45956.86  5681.70  ?   ?   233.999   15.063 0.000000 15.06334 
1 1 1    7    9    5 o  130.927   7.6392 14065.18  1613.78 14744.83  2150.36 13188.86  2441.76  133.477   10.014  125.567   12.152 7.909927 15.74659 
1 1 1    7    9    6 o   59.346   9.8053  2975.65  910.064  2975.65  910.064   0.0000   0.0000   59.346   9.8053  ?   ?  0.000000 9.805346 
1 1 1    7    9    7 o   22.093   8.2257  307.426  394.030  356.945  509.236  233.544  622.019   24.536   9.3051   24.826   10.019 -0.2898197 13.67386 
1 1 1    7    9    8 f  152.655   6.5955 19058.12  1631.60 19535.90  2789.97 18809.78  2011.42  152.793   11.349  151.049   8.2485 1.744156 14.02977 
1 1 1    7    9    9 o  127.094   7.3505 13290.81  1507.43   0.0000   0.0000 13290.81  1507.43  ?   ?   127.094   7.3505 0.000000 7.350456 
1 1 1    7    9   10 o  138.958   7.7951 15936.49  1748.26 16022.79  2341.19 15827.70  2628.50  138.309   10.524  136.810   11.976 1.499329 15.94367 
1 1 1    7    9   11 o   74.753   10.658  4760.42  1254.53  4760.42  1254.53   0.0000   0.0000   74.753   10.658  ?   ?  0.000000 10.65791 
1 1 1    7    9   12 o   41.480   8.6824  1474.33  564.894  1567.64  994.392  1429.87  686.407   42.784   13.107   40.634   10.385 2.150204 16.72226 
1 1 1    7    9   13 o   38.620   11.156  1273.28  737.360  1120.38  855.447  1715.26  1454.42   37.186   12.247   46.249   15.970 -9.062370 20.12584 
1 1 1    7    9   15 o  112.275   7.0072 10433.85  1268.56 10912.21  1919.27 10062.76  1690.45  113.343   10.571  109.229   9.6493 4.113815 14.31295 
1 1 1    7    9   16 o   94.307   5.7199  7320.31  870.019  7523.81  1220.83  7110.31  1240.18   94.914   8.0122   92.115   8.4004 2.798569 11.60868 
1 1 1    7    9   17 o   84.584   5.9232  5927.39  806.773  5744.55  1108.04  6133.69  1176.97   82.349   8.4216   85.012   8.6645 -2.662560 12.08292 
1 1 1    7    9   18 o  117.105   7.6365 11460.57  1441.28 11192.01  2243.71 11649.24  1880.58  112.939   12.467  116.802   10.033 -3.863091 16.00270 
1 1 1    7   10    0 o  173.604   8.0663 24627.97  2269.29 20948.74  3069.55 29062.59  3369.96  158.871   12.011  187.556   11.138 -28.68517 16.38043 
1 1 1    7   10    1 o  185.091   8.8189 28059.01  2645.18 27729.29  3612.81 28439.99  3883.53  182.702   12.274  184.742   13.056 -2.040314 17.91933 
1 1 1    7   10    2 o  204.712   9.1744 34386.43  3043.52 32118.03  4189.06 36922.56  4429.38  196.101   13.260  210.408   13.055 -14.30760 18.60793 
1 1 1    7   10    3 o   39.117   10.481  1305.68  677.855  1423.48  764.265  871.314  1467.57   40.846   11.208   40.006   15.632 0.8394089 19.23443 
1 1 1    7   10    4 o  129.181   5.4045 13593.06  1131.39 13141.89  1575.99 14072.86  1625.21  126.444   7.7284  130.869   7.6972 -4.424873 10.90755 
1 1 1    7   10    5 o   81.828   5.0762  5473.76  669.802  5685.40  935.707  5251.35  959.218   83.074   7.0161   79.719   7.5137 3.355545 10.28018 
1 1 1    7   10    6 o  196.277   6.5625 31500.62  2087.36 32567.68  2933.16 30405.72  2971.16  198.742   9.1073  191.864   9.5560 6.877426 13.20076 
1 1 1    7   10    7 o   95.959   6.6347  7568.65  1025.39  9571.68  1578.33  6105.83  1348.81  107.324   9.1628   85.340   9.9393 21.98357 13.51835 
1 1 1    7   10    8 o   48.451   13.196  2047.09  1064.13  2047.09  1064.13   0.0000   0.0000   48.451   13.196  ?   ?  0.000000 13.19608 
1 1 1    7   10    9 o   70.523   6.9301  4119.79  781.768  4502.12  1224.30  3856.58  1015.83   72.718   10.710   67.547   9.5462 5.171608 14.34697 
1 1 1    7   10   10 o  155.776   11.069 20468.67  2776.09   0.0000   0.0000 20468.67  2776.09  ?   ?   155.776   11.069 0.000000 11.06910 
1 1 1    7   10   11 o  114.952   7.8532 10933.39  1454.15   0.0000   0.0000 10933.39  1454.15  ?   ?   114.952   7.8532 0.000000 7.853168 
1 1 1    7   10   12 o   67.436   15.550  4039.91  1664.58  4039.91  1664.58   0.0000   0.0000   67.436   15.550  ?   ?  0.000000 15.54993 
1 1 1    7   10   14 o   95.675   5.6156  7528.87  866.843  7201.94  1109.81  8040.38  1388.19   93.050   7.4217   97.832   8.8520 -4.781837 11.55161 
1 1 1    7   10   15 o  113.863   5.4011 10622.04  996.593  9983.95  1367.84 11344.01  1454.98  109.495   7.7590  116.758   7.7336 -7.262299 10.95494 
1 1 1    7   10   16 o   79.084   7.9646  5279.62  1006.83  4735.26  1637.33  5610.61  1276.75   71.637   14.599   80.661   9.9806 -9.023788 17.68490 
1 1 1    7   10   17 o   72.580   10.127  4555.29  1158.72   0.0000   0.0000  4555.29  1158.72  ?   ?    72.580   10.127 0.000000 10.12745 
1 1 1    7   10   18 o  120.288   6.3741 11980.91  1238.07 11040.15  1690.04 13070.50  1818.82  114.126   9.2168  124.303   9.0924 -10.17699 12.94681 
1 1 1    7   11    0 o  216.110   6.9291 38151.83  2426.67 38240.22  3435.72 38063.83  3427.95  215.474   9.8393  214.976   9.8398 0.4976959 13.91527 
1 1 1    7   11    1 o  185.091   7.1042 28010.61  2130.87 27872.07  2643.91 28267.38  3599.55  184.174   8.8586  183.987   12.141 0.1863251 15.02919 
1 1 1    7   11    2 o   97.157   5.7394  7723.04  899.630  7619.54  1136.78  7896.51  1471.62   96.205   7.3471   97.461   9.4359 -1.255356 11.95894 
1 1 1    7   11    3 o  108.150   5.1559  9528.35  903.628  9673.19  1254.65  9372.25  1302.54  108.466   7.1785  106.668   7.5847 1.797928 10.44314 
1 1 1    7   11    4 o  150.605   7.6348 18651.87  1857.26 17028.82  2635.69 20252.62  2617.52  142.554   11.507  155.987   10.415 -13.43304 15.52053 
1 1 1    7   11    5 o   51.286   6.7825  2189.07  549.860  2196.49  731.892  2179.46  833.151   50.845   9.2223   50.355   10.548 0.4899750 14.01105 
1 1 1    7   11    6 o   77.047   7.0919  4906.51  875.529  5210.26  1415.12  4718.13  1114.43   78.225   11.507   74.990   9.3753 3.234924 14.84284 
1 1 1    7   11    7 o  198.964   9.1945 32785.64  2964.54 31947.02  4243.65 33585.00  4143.14  193.511   13.619  198.923   12.923 -5.412338 18.77441 
1 1 1    7   11    8 o   84.708   7.0402  5936.70  957.663  5710.44  1470.49  6103.34  1261.98   81.718   11.416   85.262   9.2836 -3.544014 14.71431 
1 1 1    7   11    9 o   57.607   8.8150  2808.69  796.729  2900.78  850.018  2142.58  2286.15   58.433   9.2874   52.844   19.786 5.589046 21.85750 
1 1 1    7   11   10 o  210.640   10.305 36923.80  3517.54 37845.25  4766.94 35822.30  5211.90  210.484   14.056  203.271   15.950 7.213150 21.25990 
1 1 1    7   11   11 o   39.986   18.601 -2063.8291  2919.88   0.0000   0.0000 -2063.8291  2919.88  ?   ?    39.986   18.601 0.000000 18.60052 
1 1 1    7   11   12 o   99.820   8.8861  8329.83  1422.38   0.0000   0.0000  8329.83  1422.38  ?   ?    99.820   8.8861 0.000000 8.886052 
1 1 1    7   11   13 o  174.070   8.9236 25361.16  2508.74 25361.16  2508.74   0.0000   0.0000  174.070   8.9236  ?   ?  0.000000 8.923581 
1 1 1    7   11   14 f   44.655   10.689  1752.52  763.235  1752.52  763.235   0.0000   0.0000   44.655   10.689  ?   ?  0.000000 10.68930 
1 1 1    7   11   15 o   95.854   10.179  7927.50  1556.95   0.0000   0.0000  7927.50  1556.95  ?   ?    95.854   10.179 0.000000 10.17902 
1 1 1    7   11   16 o   19.675   8.5127 -35.8343  498.751 -204.1556  701.912  135.816  708.820   22.001   9.7878   24.832   10.424 -2.830786 14.29876 
1 1 1    7   11   17 o   47.873   19.196  1617.77  2267.09   0.0000   0.0000  1617.77  2267.09  ?   ?    47.873   19.196 0.000000 19.19599 
1 1 1    7   12    0 o   94.959   5.4827  7375.26  840.112  7422.45  1189.86  7328.35  1186.34   94.811   7.8139   94.198   7.8429 0.6127777 11.07109 
1 1 1    7   12    1 o   82.335   5.6132  5554.12  744.479  5332.57  1042.42  5784.78  1063.61   80.177   8.1357   83.582   7.9483 -3.404892 11.37387 
1 1 1    7   12    2 o   84.538   5.3162  5848.61  724.591  5714.54  1003.91  5994.40  1046.89   83.145   7.5326   85.142   7.6699 -1.996727 10.75024 
1 1 1    7   12    3 o  106.958   11.312  9631.24  1930.96  9631.24  1930.96   0.0000   0.0000  106.958   11.312  ?   ?  0.000000 11.31219 
1 1 1    7   12    4 o  197.267   9.2524 32180.17  2957.78 31268.83  4266.86 33023.18  4103.76  191.654   13.831  197.602   12.886 -5.947723 18.90374 
1 1 1    7   12    5 o   55.638   14.510  2742.54  1321.90  2742.54  1321.90   0.0000   0.0000   55.638   14.510  ?   ?  0.000000 14.51044 
1 1 1    7   12    6 o   66.375   6.6024  3648.89  700.748  3121.25  1074.68  4039.15  924.255   60.034   11.465   69.432   8.3841 -9.398571 14.20331 
1 1 1    7   12    7 o   52.679   7.1816  2322.85  597.104  2514.07  835.775  2123.49  853.365   54.145   9.8897   49.416   10.945 4.728321 14.75110 
1 1 1    7   12    8 o  161.572   9.1314 21689.04  2381.11 19641.53  2949.43 25521.02  4034.92  152.340   12.045  172.109   14.605 -19.76886 18.93126 
1 1 1    7   12    9 o  105.367   10.326  9310.91  1740.47 10365.82  2001.19  6035.21  3526.42  110.870   11.296   79.614   24.731 31.25558 27.18859 
1 1 1    7   12   10 o  100.039   6.2937  8226.48  1015.10  9058.96  1448.54  7423.14  1422.96  104.359   8.6431   94.154   9.4537 10.20498 12.80924 
1 1 1    7   12   11 o  124.086   6.1471 12640.27  1236.09 12638.15  1713.74 12642.57  1784.61  123.016   8.6517  122.877   9.0254 0.1387329 12.50237 
1 1 1    7   12   12 o   67.068   10.320  3869.94  1085.69   0.0000   0.0000  3869.94  1085.69  ?   ?    67.068   10.320 0.000000 10.32016 
1 1 1    7   12   14 o   56.785   16.094  3091.28  1548.81  3091.28  1548.81   0.0000   0.0000   56.785   16.094  ?   ?  0.000000 16.09425 
1 1 1    7   12   15 o   43.625   16.236  1516.79  1534.83  1516.79  1534.83   0.0000   0.0000   43.625   16.236  ?   ?  0.000000 16.23618 
1 1 1    7   13    0 o  115.077   8.1218 10943.90  1504.88 10582.17  2504.36 11148.33  1882.69  110.945   14.259  115.525   10.160 -4.579651 17.50871 
1 1 1    7   13    1 f  148.011   11.070 18368.19  2635.94   0.0000   0.0000 18368.19  2635.94  ?   ?   148.011   11.070 0.000000 11.06980 
1 1 1    7   13    3 o  113.834   8.1172 10740.97  1487.58  9834.08  1819.21 12570.98  2584.24  108.069   10.521  120.972   13.408 -12.90282 17.04313 
1 1 1    7   13    4 o   37.163   9.3956  1191.64  566.154  1243.17  839.164  1148.59  767.017   38.430   12.085   36.962   11.542 1.467449 16.71145 
1 1 1    7   13    5 o   75.735   10.898  4894.72  1299.02  4743.94  1426.83  5624.96  3140.08   74.039   12.325   76.411   23.268 -2.372131 26.33098 
1 1 1    7   13    6 o   85.701   10.838  6222.94  1471.49  6446.92  1659.87  5400.79  3180.17   86.788   12.134   75.474   23.492 11.31341 26.44065 
1 1 1    7   13    7 o   55.716   14.676  2742.01  1343.55  2828.10  1461.18  2270.97  3417.90   56.501   15.494   59.264   23.636 -2.762196 28.26213 
1 1 1    7   13    8 o  211.841   7.5767 36895.76  2601.04 41824.56  3253.41 28165.04  4330.06  224.917   8.9261  180.864   14.906 44.05312 17.37450 
1 1 1    7   13    9 o  100.105   6.4578  8260.02  1042.01  8170.41  1420.10  8364.55  1533.70   98.787   8.9686   99.730   9.6088 -0.9427261 13.14399 
1 1 1    7   13   10 o  129.042   7.0703 13792.00  1472.89 14593.82  2469.50 13349.27  1835.01  130.279   11.826  126.084   9.0410 4.194992 14.88596 
1 1 1    7   13   11 o  140.285   8.3081 16426.62  1880.30 15581.60  2864.10 17066.69  2492.70  133.544   13.416  141.497   10.956 -7.953278 17.32134 
1 1 1    7   13   12 o   28.798   11.450  434.451  799.689  467.269  1632.31  424.086  917.315   37.303   15.747   30.058   12.155 7.245745 19.89195 
1 1 1    7   13   13 o   31.231   11.706  692.551  800.570  384.297  1567.15  801.398  931.248   35.910   15.305   33.434   12.606 2.475803 19.82816 
1 1 1    7   13   14 o   37.602   17.940 -2735.1941  3044.44   0.0000   0.0000 -2735.1941  3044.44  ?   ?    37.602   17.940 0.000000 17.93971 
1 1 1    7   14    0 o  151.385   7.3725 18852.88  1808.65 20245.05  2131.11 15268.15  3419.69  156.294   8.4454  131.614   16.388 24.68039 18.43659 
1 1 1    7   14    1 o  187.344   6.5067 28781.32  1975.41 28408.63  2676.78 29227.03  2927.29  185.158   8.9210  187.210   9.6821 -2.051132 13.16539 
1 1 1    7   14    2 o  108.058   10.196  9816.49  1764.32  9681.81  1972.04 10356.68  3949.37  106.755   11.585  103.316   24.040 3.438110 26.68629 
1 1 1    7   14    3 o  131.704   12.005 14698.37  2534.08 14698.37  2534.08   0.0000   0.0000  131.704   12.005  ?   ?  0.000000 12.00506 
1 1 1    7   14    6 o  175.247   7.0882 25208.22  2013.01 29673.93  2541.57 17691.40  3297.42  189.699   8.2676  143.371   14.386 46.32796 16.59288 
1 1 1    7   14    7 o  211.477   7.4658 36872.64  2558.57 36511.64  3479.26 37297.75  3775.61  208.833   10.281  210.237   11.122 -1.404785 15.14556 
1 1 1    7   14    8 o   79.614   6.9718  5268.01  890.410  5079.93  1212.21  5488.39  1312.18   77.192   9.9202   80.109   10.350 -2.917740 14.33624 
1 1 1    7   14    9 o   91.573   8.1325  7017.19  1194.29  7226.53  2031.57  6906.64  1476.32   90.067   14.404   89.996   10.309 0.7141876E-01 17.71327 
1 1 1    7   14   10 o   29.771   11.257  583.806  743.922  791.522  1581.46  524.782  843.018   39.065   15.900   30.234   11.838 8.830484 19.82316 
1 1 1    7   14   11 o  122.033   6.3351 12368.00  1248.50 12341.09  1737.81 12396.72  1794.87  120.447   8.9675  120.531   9.2600 -0.8435822E-01 12.89044 
1 1 1    7   14   12 o   81.959   13.042  6029.17  1674.17  6401.86  1897.47  4719.43  3557.04   83.564   14.540   66.357   24.713 17.20700 28.67311 
1 1 1    7   14   13 o  247.893   21.791 61531.68  8664.85   0.0000   0.0000 61531.68  8664.85  ?   ?   247.893   21.791 0.000000 21.79079 
1 1 1    7   15    0 o  115.291   9.6585 11078.13  1787.89 12655.66  2103.75  6975.76  3392.51  122.916   10.667   85.760   23.647 37.15582 25.94141 
1 1 1    7   15    1 o   69.010   13.621  4149.35  1469.14  4488.84  1561.50  1531.64  4336.04   71.741   13.933   60.792   25.663 10.94887 29.20180 
1 1 1    7   15    2 o   93.319   11.500  7372.81  1702.23   0.0000   0.0000  7372.81  1702.23  ?   ?    93.319   11.500 0.000000 11.49950 
1 1 1    7   15    3 o  211.913   7.0394 36834.42  2417.40 48400.96  3111.47 19220.46  3839.66  242.526   7.9168  148.537   16.215 93.98918 18.04439 
1 1 1    7   15    4 o   43.068   15.234  1451.54  1328.05   0.0000   0.0000  1451.54  1328.05  ?   ?    43.068   15.234 0.000000 15.23362 
1 1 1    7   15    5 o   25.988   10.852  152.010  762.169  110.210  1169.47  182.872  1004.89   31.025   13.222   29.520   12.402 1.504395 18.12827 
1 1 1    7   15    6 o   49.347   10.327  2122.91  799.319  1793.16  1121.84  2462.94  1139.18   45.154   13.936   52.396   13.372 -7.242062 19.31371 
1 1 1    7   15    7 o   47.856   17.589  1836.14  1791.02  1836.14  1791.02   0.0000   0.0000   47.856   17.589  ?   ?  0.000000 17.58913 
1 1 1    7   15    8 o  104.224   8.2904  9113.58  1388.67  8374.53  2220.98  9587.96  1779.38   96.511   14.662  105.846   10.513 -9.335258 18.04152 
1 1 1    7   15    9 o   97.280   6.5785  7880.37  1030.96  7227.95  1385.35  8690.17  1543.43   91.847   9.4421  100.710   9.5722 -8.863342 13.44542 
1 1 1    7   15   10 o   46.734   15.393  1996.06  1351.31  1969.49  1420.89  2247.57  4371.64   46.608   15.793   57.073   24.942 -10.46511 29.52108 
1 1 1    7   16    0 o   23.513   10.759 -580.7915  920.557 -640.6345  1298.18 -520.2632  1305.59   28.570   12.958   29.260   13.158 -0.6901360 18.46719 
1 1 1    7   16    1 o  147.543   7.2712 17922.88  1738.53 16661.97  2221.65 19914.86  2792.39  141.050   9.7799  153.444   11.309 -12.39377 14.95166 
1 1 1    7   16    2 o  151.571   7.4338 18965.25  1825.92 17144.45  2321.06 21921.69  2957.60  142.680   10.104  160.590   11.440 -17.90933 15.26275 
1 1 1    7   16    3 o  151.106   8.2131 19014.31  2003.60 17761.36  3135.52 19878.98  2604.76  142.636   13.735  153.184   10.557 -10.54799 17.32364 
1 1 1    7   16    4 o  161.157   12.317 22334.32  3192.47   0.0000   0.0000 22334.32  3192.47  ?   ?   161.157   12.317 0.000000 12.31749 
1 1 1    7   16    5 o   90.246   11.546  7033.20  1649.84   0.0000   0.0000  7033.20  1649.84  ?   ?    90.246   11.546 0.000000 11.54596 
1 1 1    7   16    6 o   69.424   9.3998  4124.56  1030.31  3679.75  1614.74  4430.00  1338.10   62.768   15.867   70.840   12.090 -8.071457 19.94787 
1 1 1    7   16    7 o   26.154   10.591  303.587  697.477  172.904  1030.68  413.991  947.342   29.279   12.444   30.164   12.295 -0.8841305 17.49325 
1 1 1    7   16    9 o   26.402   12.612 -1740.4850  1514.53 -1740.4850  1514.53   0.0000   0.0000   26.402   12.612  ?   ?  0.000000 12.61200 
1 1 1    7   17    0 o  120.449   8.4972 12107.60  1647.94 10052.80  3045.40 12958.40  1959.63  104.091   18.743  124.030   9.8302 -19.93901 21.16472 
1 1 1    7   17    1 o   75.248   11.222  4885.19  1326.58  3748.67  2554.63  5304.81  1552.27   63.166   21.177   77.826   12.750 -14.65974 24.71891 
1 1 1    7   17    2 o   34.508   13.638  669.359  1128.29  534.319  2290.59  712.620  1296.48   43.257   18.471   36.370   14.540 6.886715 23.50746 
1 1 1    7   17    3 o   89.858   9.6338  6877.30  1380.97  5992.52  2458.70  7285.05  1669.12   78.337   19.456   91.600   11.498 -13.26307 22.59945 
1 1 1    7   17    4 o   99.434   9.3386  8435.24  1487.15  8385.12  2583.24  8460.08  1818.77   93.502   17.697   98.250   11.650 -4.748764 21.18723 
1 1 1    7   17    5 o   46.789   12.271  1989.41  941.938  1549.95  1464.16  2299.73  1230.35   43.209   15.900   49.730   14.424 -6.520969 21.46764 
1 1 1    7   17    6 o   52.265   24.283 -704.7582  4952.48   0.0000   0.0000 -704.7582  4952.48  ?   ?    52.265   24.283 0.000000 24.28317 
1 1 1    7   18    0 o  167.648   7.6497 23439.10  2078.27 20954.45  2616.16 27689.20  3421.61  156.369   10.383  178.335   11.908 -21.96649 15.79920 
1 1 1    7   18    1 o   28.529   11.877  260.381  909.160  166.899  1276.03  356.764  1295.69   32.035   13.736   33.433   14.066 -1.398003 19.66035 
1 1 1    7   18    2 o  160.989   7.2479 21570.55  1890.88 20567.02  2516.48 22871.86  2865.63  155.029   10.071  162.759   10.928 -7.729492 14.86119 
1 1 1    7   18    3 f   53.692   25.429 -2094.3621  5896.41   0.0000   0.0000 -2094.3621  5896.41  ?   ?    53.692   25.429 0.000000 25.42892 
1 1 1    7   18    5 o  105.801   7.9454  9390.68  1352.31 12168.21  1861.53  6286.97  1967.80  119.554   9.6918   82.684   15.248 36.87037 18.06725 
1 1 1    7   19    0 o   55.142   17.514  2826.08  1758.86  2826.08  1758.86   0.0000   0.0000   55.142   17.514  ?   ?  0.000000 17.51400 
1 1 1    8  -19    0 o   63.069   10.464  3486.47  1032.02  2845.79  2102.85  3689.74  1184.48   54.585   19.183   64.301   11.802 -9.715721 22.52278 
1 1 1    8  -19    1 o   53.558   8.0095  2451.98  673.814  2758.57  812.570  1777.07  1205.61   56.434   9.2023   44.444   14.535 11.98991 17.20308 
1 1 1    8  -19    2 o   70.547   9.1951  4277.24  1026.23  4277.24  1026.23   0.0000   0.0000   70.547   9.1951  ?   ?  0.000000 9.195133 
1 1 1    8  -19    3 o   21.274   8.9226   90.511  518.663   90.511  518.663   0.0000   0.0000   21.274   8.9226  ?   ?  0.000000 8.922637 
1 1 1    8  -19    4 o   46.410   14.349  1959.76  1188.76   0.0000   0.0000  1959.76  1188.76  ?   ?    46.410   14.349 0.000000 14.34939 
1 1 1    8  -19    5 o   48.190   15.689  2107.74  1405.30   0.0000   0.0000  2107.74  1405.30  ?   ?    48.190   15.689 0.000000 15.68925 
1 1 1    8  -19    6 o   51.652   15.008  2453.64  1330.90  501.447  3055.31  2910.82  1478.55   47.299   20.756   55.899   15.684 -8.600697 26.01505 
1 1 1    8  -19    7 o   23.375   10.957 -949.8206  1045.71 -2453.3950  3003.60 -742.4370  1115.49   38.359   18.162   25.323   11.681 13.03571 21.59385 
1 1 1    8  -19    8 o   87.733   11.801  6675.66  1635.24   0.0000   0.0000  6675.66  1635.24  ?   ?    87.733   11.801 0.000000 11.80099 
1 1 1    8  -19    9 o   67.094   12.462  3963.28  1305.12  659.244  2961.83  4759.41  1453.89   48.251   20.811   73.598   12.646 -25.34630 24.35161 
1 1 1    8  -19   10 o  128.406   11.214 14069.00  2310.12   0.0000   0.0000 14069.00  2310.12  ?   ?   128.406   11.214 0.000000 11.21432 
1 1 1    8  -18    0 o   64.086   5.9604  3410.21  611.916  3464.78  874.557  3357.88  856.487   63.762   8.6903   62.770   8.6498 0.9919167 12.26134 
1 1 1    8  -18    1 o   96.110   6.9152  7676.65  1069.83  7732.22  1412.55  7601.89  1638.40   95.537   9.2391   93.901   10.974 1.636009 14.34537 
1 1 1    8  -18    2 o   55.646   6.7845  2592.16  599.133  3362.94  877.659  1919.51  819.891   62.856   8.8623   46.638   11.023 16.21836 14.14356 
1 1 1    8  -18    3 o   84.311   7.0520  5912.17  954.655  8251.82  1197.08  1824.42  1582.30   99.552   7.4748   46.775   16.619 52.77676 18.22270 
1 1 1    8  -18    4 o  123.676   10.986 13063.25  2178.80   0.0000   0.0000 13063.25  2178.80  ?   ?   123.676   10.986 0.000000 10.98553 
1 1 1    8  -18    5 o   46.624   14.505  1921.85  1212.59  1961.57  2867.41  1913.21  1338.13   53.369   21.522   46.804   15.313 6.565262 26.41368 
1 1 1    8  -18    6 o   52.670   15.086  2518.89  1353.47   0.0000   0.0000  2518.89  1353.47  ?   ?    52.670   15.086 0.000000 15.08571 
1 1 1    8  -18    7 o   73.674   12.105  4755.43  1395.04   0.0000   0.0000  4755.43  1395.04  ?   ?    73.674   12.105 0.000000 12.10519 
1 1 1    8  -18    8 o   51.234   6.9545  2207.69  562.481  2097.20  649.149  2540.57  1126.78   49.513   8.3900   53.078   13.164 -3.564796 15.61043 
1 1 1    8  -18    9 o   50.289   9.0047  2179.81  706.879  1723.52  2592.04  2216.48  734.728   50.333   20.404   50.627   9.2980 -0.2941742 22.42301 
1 1 1    8  -18   10 o   76.349   21.242  5849.49  2724.26  5849.49  2724.26   0.0000   0.0000   76.349   21.242  ?   ?  0.000000 21.24247 
1 1 1    8  -18   11 o   29.075   11.488  443.286  800.414 -1736.8190  3789.52  545.089  818.889   45.727   21.244   30.279   11.719 15.44846 24.26230 
1 1 1    8  -18   12 o   59.804   10.609  3089.22  990.471   0.0000   0.0000  3089.22  990.471  ?   ?    59.804   10.609 0.000000 10.60865 
1 1 1    8  -17    0 o   71.711   6.9892  4285.61  801.887  4729.39  996.346  3469.56  1351.10   74.942   8.3458   62.064   13.792 12.87757 16.12015 
1 1 1    8  -17    1 o  115.994   5.6256 11032.81  1057.45 11329.70  1720.31 10852.51  1340.63  116.059   9.2229  114.372   7.2710 1.686684 11.74435 
1 1 1    8  -17    2 o   75.272   5.4396  4663.51  659.053  4429.81  983.888  4853.72  887.612   72.528   8.5344   76.344   7.2620 -3.816048 11.20597 
1 1 1    8  -17    3 o  137.566   13.116 16380.18  2888.46 16380.18  2888.46   0.0000   0.0000  137.566   13.116  ?   ?  0.000000 13.11568 
1 1 1    8  -17    4 o   87.033   7.1900  6287.30  1005.00   0.0000   0.0000  6287.30  1005.00  ?   ?    87.033   7.1900 0.000000 7.190008 
1 1 1    8  -17    5 f   80.980   6.4175  5420.80  835.271  5448.67  1066.72  5376.62  1342.90   80.668   8.2774   79.278   10.729 1.390038 13.55052 
1 1 1    8  -17    6 o   85.729   8.2855  6146.41  1136.73  6146.41  1136.73   0.0000   0.0000   85.729   8.2855  ?   ?  0.000000 8.285533 
1 1 1    8  -17    7 o  118.398   6.5313 11552.42  1248.29 11637.97  1597.04 11418.08  2001.27  118.197   8.3924  116.061   10.763 2.136009 13.64822 
1 1 1    8  -17    8 o   78.939   10.308  5297.11  1287.12  4532.66  3261.96  5438.09  1400.78   69.235   23.916   79.690   11.153 -10.45521 26.38891 
1 1 1    8  -17    9 f  175.068   9.4942 25599.79  2683.44 22685.15  4110.81 27763.97  3542.26  160.414   16.028  180.628   12.172 -20.21463 20.12631 
1 1 1    8  -17   10 o   62.019   9.3724  3271.18  912.576  3592.91  2210.31  3205.06  1001.96   62.312   19.616   61.024   10.511 1.288197 22.25488 
1 1 1    8  -17   11 o   36.685   11.806  1128.73  797.234   0.0000   0.0000  1128.73  797.234  ?   ?    36.685   11.806 0.000000 11.80614 
1 1 1    8  -16    0 o  174.836   6.5895 25053.84  1866.98 25053.84  1866.98   0.0000   0.0000  174.836   6.5895  ?   ?  0.000000 6.589500 
1 1 1    8  -16    1 o  110.283   6.6274  9998.98  1178.92  9998.98  1178.92   0.0000   0.0000  110.283   6.6274  ?   ?  0.000000 6.627351 
1 1 1    8  -16    2 o  109.255   8.3528  9891.57  1467.65  4567.24  2287.26 13618.13  1913.54   70.660   19.389  127.978   9.2900 -57.31773 21.49959 
1 1 1    8  -16    3 o  170.734   11.808 24510.11  3246.99   0.0000   0.0000 24510.11  3246.99  ?   ?   170.734   11.808 0.000000 11.80813 
1 1 1    8  -16    4 o  175.832   6.9023 25330.17  1966.75 17964.86  2653.48 34309.46  2929.82  146.345   11.276  203.908   8.8664 -57.56381 14.34412 
1 1 1    8  -16    5 o  148.894   7.3625 18188.89  1776.48 18323.04  2480.76 18047.68  2545.12  148.196   10.396  146.921   10.765 1.275146 14.96490 
1 1 1    8  -16    6 o   80.006   4.9208  5235.28  634.891  3775.45  993.562  6242.74  825.388   66.953   9.4176   87.230   5.8732 -20.27663 11.09888 
1 1 1    8  -16    7 o  176.573   11.707 26207.61  3330.74 26207.61  3330.74   0.0000   0.0000  176.573   11.707  ?   ?  0.000000 11.70660 
1 1 1    8  -16    8 o   17.372   8.5801 -1919.7889  879.154   0.0000   0.0000 -1919.7889  879.154  ?   ?    17.372   8.5801 0.000000 8.580130 
1 1 1    8  -16    9 o   68.595   6.3357  3887.53  696.316  3644.37  813.216  4555.65  1347.98   66.079   7.7410   72.724   11.846 -6.645355 14.15086 
1 1 1    8  -16   10 o   30.180   11.024  636.456  701.991   0.0000   0.0000  636.456  701.991  ?   ?    30.180   11.024 0.000000 11.02402 
1 1 1    8  -15    0 o  101.974   6.4749  8559.31  1064.44   0.0000   0.0000  8559.31  1064.44  ?   ?   101.974   6.4749 0.000000 6.474881 
1 1 1    8  -15    1 o   26.362   9.1341  523.818  475.968  198.586  870.339  662.589  568.515   27.994   11.635   29.258   9.9893 -1.263321 15.33480 
1 1 1    8  -15    2 o  121.218   7.0425 12111.23  1377.44 12111.23  1377.44   0.0000   0.0000  121.218   7.0425  ?   ?  0.000000 7.042457 
1 1 1    8  -15    3 o  170.933   7.8341 24073.26  2170.04 22924.25  3035.59 25274.13  3103.34  164.919   11.429  173.385   11.103 -8.465500 15.93429 
1 1 1    8  -15    4 o  176.262   7.9200 25590.12  2262.23 23883.06  3167.45 27367.55  3232.08  168.318   11.685  180.563   11.100 -12.24557 16.11634 
1 1 1    8  -15    5 o  123.505   4.7800 12429.70  956.688 12254.58  1383.81 12590.02  1324.08  122.036   7.0270  123.805   6.6237 -1.769463 9.656717 
1 1 1    8  -15    6 o   23.938   5.9866  486.466  231.629  428.185  295.230  579.781  373.571   22.938   7.1607   26.462   8.0183 -3.524687 10.75032 
1 1 1    8  -15    7 o  141.721   8.1579 16562.30  1865.66 17413.61  3224.93 16134.06  2287.26  142.927   14.108  139.188   10.212 3.739441 17.41560 
1 1 1    8  -15    8 o   60.364   5.9434  3002.17  573.857  3499.19  754.251  2319.00  884.287   64.966   7.2901   51.949   10.854 13.01698 13.07502 
1 1 1    8  -14    0 o  118.182   6.5444 11494.34  1248.46 11915.83  1803.25 11106.30  1730.21  119.374   9.3976  115.244   9.3450 4.129890 13.25309 
1 1 1    8  -14    1 o   65.116   5.9804  3498.96  624.009   0.0000   0.0000  3498.96  624.009  ?   ?    65.116   5.9804 0.000000 5.980389 
1 1 1    8  -14    2 o  130.119   9.8997 14165.21  2071.79   0.0000   0.0000 14165.21  2071.79  ?   ?   130.119   9.8997 0.000000 9.899665 
1 1 1    8  -14    3 o  120.249   6.6779 11893.43  1296.18 11893.43  1296.18   0.0000   0.0000  120.249   6.6779  ?   ?  0.000000 6.677889 
1 1 1    8  -14    4 o  118.143   9.0132 11618.67  1712.60 11618.67  1712.60   0.0000   0.0000  118.143   9.0132  ?   ?  0.000000 9.013247 
1 1 1    8  -14    5 o   97.393   4.1172  7720.60  649.808  7517.31  940.376  7906.39  898.957   95.657   6.0982   98.200   5.6732 -2.542755 8.329027 
1 1 1    8  -14    6 o   53.012   7.2381  2349.82  605.561  1805.28  1139.79  2563.98  714.790   45.794   14.033   55.180   8.2466 -9.385639 16.27656 
1 1 1    8  -13    0 o  169.557   5.6661 23475.31  1556.89 23407.57  2199.18 23543.37  2204.37  168.653   8.0465  169.143   8.0422 -0.4899292 11.37644 
1 1 1    8  -13    1 o   89.401   6.1038  6562.08  879.016  7758.98  1205.46  5202.98  1284.54   96.883   7.7427   78.532   10.345 18.35068 12.92188 
1 1 1    8  -13    2 o  116.266   9.2917 11235.26  1736.04   0.0000   0.0000 11235.26  1736.04  ?   ?   116.266   9.2917 0.000000 9.291728 
1 1 1    8  -13    3 o   79.965   5.7406  5245.67  738.951   0.0000   0.0000  5245.67  738.951  ?   ?    79.965   5.7406 0.000000 5.740594 
1 1 1    8  -13    4 o  197.492   12.776 32865.25  4066.92   0.0000   0.0000 32865.25  4066.92  ?   ?   197.492   12.776 0.000000 12.77592 
1 1 1    8  -13    5 o   46.817   10.958  1893.43  816.651  1893.43  816.651   0.0000   0.0000   46.817   10.958  ?   ?  0.000000 10.95798 
1 1 1    8  -13   20 o  105.757   9.9456  9396.73  1684.46  9396.73  1684.46   0.0000   0.0000  105.757   9.9456  ?   ?  0.000000 9.945558 
1 1 1    8  -12    0 o   40.362   4.7526  1344.59  304.902  1226.02  451.697  1443.85  413.257   38.005   7.5997   41.569   6.3350 -3.564156 9.893800 
1 1 1    8  -12    1 o   95.483   5.6585  7462.95  871.653  6713.51  1188.56  8335.07  1282.16   90.018   8.2391  100.452   7.9412 -10.43420 11.44315 
1 1 1    8  -12    2 o  174.878   6.4242 24992.51  1820.58 23123.20  3133.62 25944.98  2236.83  166.202   11.710  177.832   7.7619 -11.63037 14.04850 
1 1 1    8  -12    3 o  103.521   4.9246  8726.40  826.149  8489.25  1440.40  8842.67  1008.52  101.176   8.8748  103.913   6.0148 -2.736221 10.72099 
1 1 1    8  -12    4 o  192.549   12.385 31089.52  3844.02   0.0000   0.0000 31089.52  3844.02  ?   ?   192.549   12.385 0.000000 12.38507 
1 1 1    8  -12    5 o  213.912   13.528 38574.80  4665.41   0.0000   0.0000 38574.80  4665.41  ?   ?   213.912   13.528 0.000000 13.52824 
1 1 1    8  -12    6 o  137.818   9.7063 15751.72  2153.94 15751.72  2153.94   0.0000   0.0000  137.818   9.7063  ?   ?  0.000000 9.706295 
1 1 1    8  -12   20 o   31.261   12.011  584.775  855.431  584.775  855.431   0.0000   0.0000   31.261   12.011  ?   ?  0.000000 12.01120 
1 1 1    8  -11    0 o  158.871   7.5706 20664.34  1949.09 21099.13  2730.91 20212.91  2782.69  159.404   10.633  155.842   11.091 3.563034 15.36447 
1 1 1    8  -11    1 o  133.613   5.6675 14546.93  1227.14 14516.07  2128.71 14562.29  1501.79  132.331   10.000  133.313   6.9758 -0.9823914 12.19302 
1 1 1    8  -11    2 o   99.627   4.6746  8072.60  754.711  7306.76  1281.20  8479.56  933.951   94.008   8.5020  101.860   5.6806 -7.852654 10.22518 
1 1 1    8  -11    3 o  253.154   10.791 52963.70  4427.05 48846.74  6264.97 57069.68  6256.62  239.707   16.224  260.108   14.905 -20.40106 22.03120 
1 1 1    8  -11    4 o   24.002   4.7820  485.144  179.473  510.364  240.513  453.457  269.595   24.539   6.0795   23.325   6.7480 1.213762 9.082753 
1 1 1    8  -11    5 o  242.303   14.971 49605.14  5849.83   0.0000   0.0000 49605.14  5849.83  ?   ?   242.303   14.971 0.000000 14.97135 
1 1 1    8  -11   19 o   97.452   8.1507  7899.45  1275.38  8131.08  1472.94  7205.54  2549.39   98.489   9.3404   88.644   18.352 9.844299 20.59182 
1 1 1    8  -11   21 o  127.255   6.9310 13339.11  1423.92 14053.17  2191.41 12817.32  1873.27  129.266   10.553  123.888   9.4008 5.378075 14.13314 
1 1 1    8  -10    0 o  446.896   15.070 167044.20 10913.65 166465.30 18899.51 167333.91 13367.67  430.556   27.227  443.678   18.592 -13.12195 32.96981 
1 1 1    8  -10    1 o  298.410   8.7978 72921.73  4254.43 73922.12  6015.18 71920.36  6018.17  298.890   12.419  294.725   12.601 4.165009 17.69191 
1 1 1    8  -10    2 o  303.756   12.566 76362.09  6185.40 74822.18  8752.54 77898.45  8742.44  296.735   18.291  303.104   17.878 -6.368805 25.57658 
1 1 1    8  -10    3 o   88.578   3.9149  6370.56  561.958  6530.85  790.998  6207.20  798.514   89.430   5.4845   87.152   5.6851 2.278259 7.899374 
1 1 1    8  -10    4 o  103.478   6.0966  8750.37  1017.82  9759.03  1422.60  7692.58  1456.83  108.960   8.1149   96.401   9.4469 12.55859 12.45376 
1 1 1    8  -10    5 o  171.132   11.168 24248.78  3080.23 24248.78  3080.23   0.0000   0.0000  171.132   11.168  ?   ?  0.000000 11.16818 
1 1 1    8  -10   18 o   30.067   7.3992  771.964  358.073   0.0000   0.0000  771.964  358.073  ?   ?    30.067   7.3992 0.000000 7.399240 
1 1 1    8  -10   20 o   99.466   5.3085  8115.15  852.563  8220.23  1576.45  8071.72  1013.58   98.612   10.003   98.939   6.3553 -0.3268433 11.85151 
1 1 1    8  -10   21 o   70.795   5.7359  4128.08  652.396  3767.91  1301.73  4248.90  753.914   65.606   12.703   71.653   6.5658 -6.046654 14.29947 
1 1 1    8  -10   22 o  118.579   7.3877 11618.19  1412.57 10391.82  2253.23 12412.26  1813.10  109.960   12.889  121.924   9.2453 -11.96400 15.86226 
1 1 1    8   -9    0 o  161.592   5.6331 21232.60  1475.10 18518.80  1792.01 26935.97  2597.87  150.728   7.3365  181.540   8.8306 -30.81203 11.48059 
1 1 1    8   -9    1 o  201.431   7.1735 33059.27  2341.61 32610.30  2870.10 33953.04  4049.50  199.767   8.8658  202.665   12.390 -2.898773 15.23498 
1 1 1    8   -9    2 o   93.809   5.6958  7181.39  861.781  6496.06  1226.07  7850.58  1211.55   88.775   8.6316   97.823   7.7050 -9.047844 11.57030 
1 1 1    8   -9    3 o  107.407   4.9440  9372.06  860.527  9264.03  1487.92  9426.35  1054.83  106.140   8.7278  107.475   6.0814 -1.334396 10.63762 
1 1 1    8   -9    4 o  133.086   9.4407 14563.64  2022.86 14563.64  2022.86   0.0000   0.0000  133.086   9.4407  ?   ?  0.000000 9.440705 
1 1 1    8   -9    5 o   65.212   4.4020  3469.11  462.477  2334.09  627.374  4819.96  684.427   52.982   7.5178   76.794   5.5369 -23.81168 9.336762 
1 1 1    8   -9   16 o  156.879   10.568 20439.18  2671.12   0.0000   0.0000 20439.18  2671.12  ?   ?   156.879   10.568 0.000000 10.56843 
1 1 1    8   -9   17 o  135.732   6.0258 15023.56  1325.42 20093.37  1984.06 10937.67  1781.16  156.632   7.8166  114.855   9.6593 41.77659 12.42586 
1 1 1    8   -9   19 o  171.825   6.6415 24191.04  1849.31 25349.61  3274.42 23648.40  2240.93  173.514   11.714  169.406   8.1629 4.108017 14.27735 
1 1 1    8   -9   20 o   92.024   10.841  7181.85  1585.67  7181.85  1585.67   0.0000   0.0000   92.024   10.841  ?   ?  0.000000 10.84100 
1 1 1    8   -9   21 o   39.993   9.0619  1383.55  573.714  1383.55  573.714   0.0000   0.0000   39.993   9.0619  ?   ?  0.000000 9.061939 
1 1 1    8   -9   22 o  122.107   7.7887 12340.39  1533.19 14552.18  2300.31 10572.40  2056.61  131.367   10.904  111.572   11.542 19.79535 15.87790 
1 1 1    8   -8    0 o  189.397   5.5418 29142.31  1700.92 28081.26  2399.66 30213.68  2411.30  185.654   7.9761  192.606   7.7255 -6.952667 11.10411 
1 1 1    8   -8    1 o   95.481   8.0527  7479.30  1234.36   0.0000   0.0000  7479.30  1234.36  ?   ?    95.481   8.0527 0.000000 8.052694 
1 1 1    8   -8    2 o  223.785   13.689 41363.89  4940.37   0.0000   0.0000 41363.89  4940.37  ?   ?   223.785   13.689 0.000000 13.68884 
1 1 1    8   -8    3 o  227.236   9.9021 42190.04  3646.36 46174.76  5148.03 38178.22  5165.50  236.520   13.487  214.534   14.951 21.98537 20.13578 
1 1 1    8   -8    4 o  108.455   6.1503  9593.16  1076.49 10514.88  1509.36  8638.89  1535.77  113.276   8.2798  102.442   9.3542 10.83318 12.49227 
1 1 1    8   -8    5 o  264.476   15.842 58205.18  6758.64   0.0000   0.0000 58205.18  6758.64  ?   ?   264.476   15.842 0.000000 15.84245 
1 1 1    8   -8   14 o  173.764   11.368 25197.16  3183.58   0.0000   0.0000 25197.16  3183.58  ?   ?   173.764   11.368 0.000000 11.36841 
1 1 1    8   -8   15 o   41.096   8.4156  1439.10  541.597  1439.10  541.597   0.0000   0.0000   41.096   8.4156  ?   ?  0.000000 8.415581 
1 1 1    8   -8   16 o  159.543   10.735 21210.12  2759.24   0.0000   0.0000 21210.12  2759.24  ?   ?   159.543   10.735 0.000000 10.73471 
1 1 1    8   -8   18 f   58.682   7.7449  2870.36  718.518   0.0000   0.0000  2870.36  718.518  ?   ?    58.682   7.7449 0.000000 7.744923 
1 1 1    8   -8   19 o  119.460   5.5198 11654.54  1068.57 10748.55  1866.23 12096.44  1303.37  113.204   10.285  121.312   6.6553 -8.107880 12.25065 
1 1 1    8   -8   20 o  108.590   6.6451  9700.54  1163.73  8971.36  1744.91 10284.71  1561.79  103.219   10.581  111.227   8.7350 -8.007957 13.72097 
1 1 1    8   -8   21 o  133.652   9.8776 15042.74  2124.21   0.0000   0.0000 15042.74  2124.21  ?   ?   133.652   9.8776 0.000000 9.877644 
1 1 1    8   -8   22 o   58.448   5.3289  2814.18  499.188  2381.95  771.534  3125.40  654.685   52.800   9.3598   61.345   6.6943 -8.545643 11.50737 
1 1 1    8   -7    0 o  399.496   13.000 130892.90  8416.37 126789.50 14574.63 132945.80 10308.94  387.422   23.323  401.443   15.847 -14.02069 28.19716 
1 1 1    8   -7    1 o  303.269   12.395 75334.20  6091.58 74950.48  8620.15 75716.96  8609.44  300.293   17.793  301.879   17.676 -1.586090 25.08063 
1 1 1    8   -7    2 o  182.818   5.8143 27145.53  1722.54 26927.23  2432.65 27365.04  2439.44  181.861   8.2544  183.338   8.2107 -1.477097 11.64263 
1 1 1    8   -7    3 o  194.849   12.308 31214.77  3866.30   0.0000   0.0000 31214.77  3866.30  ?   ?   194.849   12.308 0.000000 12.30775 
1 1 1    8   -7    4 o  308.465   12.526 77986.35  6261.69 79599.04  8869.56 76383.94  8841.26  309.387   17.765  302.910   18.094 6.477081 25.35730 
1 1 1    8   -7    5 o   98.280   8.5039  7927.94  1341.03  7927.94  1341.03   0.0000   0.0000   98.280   8.5039  ?   ?  0.000000 8.503908 
1 1 1    8   -7   13 o  144.791   10.085 17370.28  2351.50 17370.28  2351.50   0.0000   0.0000  144.791   10.085  ?   ?  0.000000 10.08483 
1 1 1    8   -7   14 o  121.531   9.1937 12222.55  1797.26 12222.55  1797.26   0.0000   0.0000  121.531   9.1937  ?   ?  0.000000 9.193726 
1 1 1    8   -7   15 o  150.652   7.1544 18588.56  1746.65 19097.26  2490.76 18096.37  2450.03  151.546   10.202  147.460   10.318 4.085464 14.50958 
1 1 1    8   -7   16 f   66.626   5.9690  3653.75  637.643  3637.46  821.471  3678.46  1011.39   66.110   7.8192   66.019   9.7467 0.9188843E-01 12.49550 
1 1 1    8   -7   17 o  100.259   5.2393  8208.30  848.291  7492.43  1470.73  8565.18  1038.43   94.865   9.7034  102.248   6.2977 -7.383369 11.56798 
1 1 1    8   -7   18 f   85.625   5.3543  5994.37  739.224 12476.82  1423.42  3600.36  865.020  123.319   7.1535   65.749   8.3038 57.56978 10.96016 
1 1 1    8   -7   19 o   49.600   7.1028  2057.16  554.607  1457.01  1115.64  2254.16  639.182   42.190   13.991   51.798   7.8618 -9.608154 16.04853 
1 1 1    8   -7   20 o  243.313   8.4469 48847.85  3330.55 56285.87  5875.76 45326.73  4042.74  256.684   14.181  233.113   10.702 23.57114 17.76562 
1 1 1    8   -7   21 o  119.264   5.6422 11645.78  1090.47 13734.57  2057.09 10829.40  1286.04  127.751   10.017  114.497   6.9642 13.25355 12.19982 
1 1 1    8   -7   22 o  163.545   11.420 22696.46  3007.52 22696.46  3007.52   0.0000   0.0000  163.545   11.420  ?   ?  0.000000 11.41956 
1 1 1    8   -7   23 o  140.856   5.4635 16221.97  1247.11 16098.54  1805.26 16334.66  1724.86  139.378   8.0266  140.560   7.6007 -1.182556 11.05422 
1 1 1    8   -6    0 o  503.983   20.090 211137.20 16407.66 211137.20 16407.66   0.0000   0.0000  503.983   20.090  ?   ?  0.000000 20.08978 
1 1 1    8   -6    1 o  180.316   11.553 26673.51  3358.09   0.0000   0.0000 26673.51  3358.09  ?   ?   180.316   11.553 0.000000 11.55296 
1 1 1    8   -6    2 o  130.831   6.5394 13906.55  1386.46   0.0000   0.0000 13906.55  1386.46  ?   ?   130.831   6.5394 0.000000 6.539435 
1 1 1    8   -6    3 o   58.185   5.9603  2778.04  554.075  5618.27  957.673  1348.95  679.315   82.822   7.2072   39.931   10.396 42.89086 12.65005 
1 1 1    8   -6    4 o  409.401   16.440 138209.91 10907.36 136436.59 15434.88 139978.91 15415.82  402.346   23.778  407.781   23.427 -5.435120 33.37992 
1 1 1    8   -6    5 o  361.656   10.325 106745.80  6050.91 98336.33  8560.80 115141.50  8553.77  345.642   15.284  374.448   14.096 -28.80682 20.79196 
1 1 1    8   -6   12 o  100.264   8.1595  8284.03  1314.26   0.0000   0.0000  8284.03  1314.26  ?   ?   100.264   8.1595 0.000000 8.159513 
1 1 1    8   -6   13 o   79.161   6.0492  5139.05  770.130   0.0000   0.0000  5139.05  770.130  ?   ?    79.161   6.0492 0.000000 6.049169 
1 1 1    8   -6   14 o   80.780   5.5762  5341.87  725.490  5341.87  725.490   0.0000   0.0000   80.780   5.5762  ?   ?  0.000000 5.576226 
1 1 1    8   -6   16 o   48.181   5.9944  1924.84  457.919   0.0000   0.0000  1924.84  457.919  ?   ?    48.181   5.9944 0.000000 5.994380 
1 1 1    8   -6   17 o  158.853   7.6761 20689.55  1976.01 20410.58  2766.58 20980.07  2823.29  156.464   10.981  158.612   11.053 -2.147552 15.58043 
1 1 1    8   -6   18 o   19.793   8.9316 -312.2788  607.712 -312.2788  607.712   0.0000   0.0000   19.793   8.9316  ?   ?  0.000000 8.931577 
1 1 1    8   -6   19 o   67.007   5.4032  3685.30  581.731  4491.75  1204.01  3439.71  664.431   72.863   10.500   64.542   6.4385 8.321419 12.31681 
1 1 1    8   -6   20 o  115.610   4.7919 10895.14  897.759 11471.77  1299.94 10369.34  1241.33  118.076   6.8228  112.231   6.8581 5.845100 9.673905 
1 1 1    8   -6   21 o  113.486   10.347 10856.86  1882.04   0.0000   0.0000 10856.86  1882.04  ?   ?   113.486   10.347 0.000000 10.34739 
1 1 1    8   -6   22 o   95.694   4.8722  7501.68  753.053  7284.03  1106.45  7689.52  1027.85   93.642   7.3503   96.449   6.6162 -2.806824 9.889415 
1 1 1    8   -6   23 f  210.424   6.4973 36337.75  2215.55 36157.38  3160.63 36512.00  3106.61  208.487   9.3549  209.628   9.1450 -1.140549 13.08219 
1 1 1    8   -5    0 f  251.730   8.5807 51569.38  3500.36 51471.46  4289.17 51764.64  6056.82  251.214   10.536  250.663   14.979 0.5512543 18.31352 
1 1 1    8   -5    1 o  107.860   6.1401  9477.85  1068.80  7531.78  1518.70 11387.46  1504.41   95.628   9.9456  118.071   7.9084 -22.44254 12.70661 
1 1 1    8   -5    2 o  214.841   6.8662 37502.63  2390.51 31786.62  3388.85 43163.99  3372.61  197.129   10.648  230.255   9.0386 -33.12621 13.96679 
1 1 1    8   -5    3 o  240.899   10.199 47309.97  3981.36 47100.36  5650.11 47516.70  5611.07  239.160   14.649  240.262   14.479 -1.102905 20.59700 
1 1 1    8   -5    4 o  307.392   18.100 78329.42  8976.38 78329.42  8976.38   0.0000   0.0000  307.392   18.100  ?   ?  0.000000 18.09976 
1 1 1    8   -5    5 o  317.070   18.555 83479.02  9492.46   0.0000   0.0000 83479.02  9492.46  ?   ?   317.070   18.555 0.000000 18.55518 
1 1 1    8   -5    6 o  276.073   11.383 62283.27  5092.77 60955.76  7202.14 63610.86  7202.37  271.395   16.454  277.387   16.092 -5.992218 23.01446 
1 1 1    8   -5    7 o  222.437   9.6902 40358.83  3492.99 42052.38  4917.93 38634.78  4962.02  225.965   13.492  216.357   14.232 9.608627 19.61065 
1 1 1    8   -5    8 o  308.467   18.173 79411.16  9044.38 79411.16  9044.38   0.0000   0.0000  308.467   18.173  ?   ?  0.000000 18.17343 
1 1 1    8   -5    9 o  116.757   8.8415 11189.43  1660.46 11189.43  1660.46   0.0000   0.0000  116.757   8.8415  ?   ?  0.000000 8.841465 
1 1 1    8   -5   11 o  217.927   13.720 39553.52  4820.48   0.0000   0.0000 39553.52  4820.48  ?   ?   217.927   13.720 0.000000 13.71976 
1 1 1    8   -5   12 f  130.570   5.6170 13879.16  1188.50 14952.67  1435.57 11540.24  2118.98  135.412   6.5420  117.726   11.244 17.68601 13.00848 
1 1 1    8   -5   13 o   90.365   8.9775  6770.06  1297.25   0.0000   0.0000  6770.06  1297.25  ?   ?    90.365   8.9775 0.000000 8.977511 
1 1 1    8   -5   14 o  143.386   10.458 17068.76  2413.32   0.0000   0.0000 17068.76  2413.32  ?   ?   143.386   10.458 0.000000 10.45825 
1 1 1    8   -5   15 o  160.610   7.5690 21134.89  1970.02 21134.89  1970.02   0.0000   0.0000  160.610   7.5690  ?   ?  0.000000 7.569029 
1 1 1    8   -5   16 o  152.019   7.3449 18950.71  1809.42 18950.71  1809.42   0.0000   0.0000  152.019   7.3449  ?   ?  0.000000 7.344877 
1 1 1    8   -5   17 o  140.052   7.1940 16111.30  1627.22 14381.37  2324.11 17774.76  2279.02  131.082   11.044  146.343   9.6644 -15.26082 14.67542 
1 1 1    8   -5   18 o   67.873   6.8852  3802.14  746.815  4450.86  971.140  2863.29  1168.29   73.204   8.3350   57.520   12.857 15.68456 15.32226 
1 1 1    8   -5   19 o   14.821   6.5787 -112.3232  315.400   0.0000   0.0000 -112.3232  315.400  ?   ?    14.821   6.5787 0.000000 6.578689 
1 1 1    8   -5   20 o  165.262   8.1006 22522.61  2169.43 24007.38  3035.21 20971.82  3101.96  168.982   11.147  157.290   12.267 11.69118 16.57452 
1 1 1    8   -5   21 o   97.297   7.5899  7846.32  1187.26  9805.94  1814.66  6379.70  1569.88  107.791   10.523   86.388   11.500 21.40317 15.58750 
1 1 1    8   -5   22 o   88.466   5.9713  6453.23  851.037  6911.84  1037.22  5508.43  1488.74   91.259   7.0688   79.652   11.898 11.60619 13.83967 
1 1 1    8   -4    0 o  331.449   10.904 89609.56  5856.76 90602.19  7175.11 87627.76 10138.34  332.740   13.307  324.916   19.342 7.823120 23.47746 
1 1 1    8   -4    2 o  183.517   6.7824 27358.59  2017.06 24263.07  3495.58 28903.78  2469.70  171.827   12.642  188.527   8.0838 -16.69966 15.00601 
1 1 1    8   -4    3 o  183.658   7.8567 27425.67  2338.34 30943.59  3320.21 23963.51  3293.78  194.527   10.572  170.876   11.970 23.65114 15.97063 
1 1 1    8   -4    4 o  274.649   9.4555 61433.17  4208.44 58099.78  7319.68 63079.19  5143.60  265.032   17.134  277.980   11.418 -12.94809 20.59035 
1 1 1    8   -4    6 o  152.331   7.3953 18866.09  1825.58 18651.53  2621.32 19068.17  2543.95  150.796   10.798  152.553   10.352 -1.757141 14.95866 
1 1 1    8   -4    7 o  104.179   8.6822  8898.56  1452.42  8898.56  1452.42   0.0000   0.0000  104.179   8.6822  ?   ?  0.000000 8.682194 
1 1 1    8   -4    8 o  390.046   15.548 125490.20  9827.51 123157.60 13875.02 127838.40 13921.50  382.135   22.505  389.595   22.142 -7.459534 31.57122 
1 1 1    8   -4    9 o   42.248   3.9859  1461.09  269.668  1449.96  368.495  1473.91  395.692   41.881   5.5675   42.172   5.9556 -0.2917824 8.152704 
1 1 1    8   -4   10 o  129.760   5.2687 13682.04  1107.89 12817.07  1897.51 14129.41  1364.65  124.849   9.4487  131.775   6.3904 -6.926147 11.40681 
1 1 1    8   -4   11 o  419.400   16.434 147201.20 11169.46 132698.91 15771.60 161793.70 15820.53  389.393   25.128  433.108   22.619 -43.71494 33.80885 
1 1 1    8   -4   12 o  152.696   7.1828 19032.82  1777.36 17043.27  2474.72 21152.38  2554.31  143.466   10.722  160.153   9.8904 -16.68681 14.58695 
1 1 1    8   -4   13 o  131.677   4.6652 14099.75  995.486 14968.82  1404.17 13221.56  1411.52  135.459   6.3967  127.059   6.8809 8.399872 9.394917 
1 1 1    8   -4   14 o  156.430   7.4351 20023.20  1884.79 20023.20  1884.79   0.0000   0.0000  156.430   7.4351  ?   ?  0.000000 7.435079 
1 1 1    8   -4   15 o   42.533   7.2461  1520.74  481.539   0.0000   0.0000  1520.74  481.539  ?   ?    42.533   7.2461 0.000000 7.246086 
1 1 1    8   -4   17 o   37.831   9.4011  1228.41  573.813  1228.41  573.813   0.0000   0.0000   37.831   9.4011  ?   ?  0.000000 9.401080 
1 1 1    8   -4   18 f  101.313   6.5964  8417.94  1077.09  8902.12  1450.35  7822.52  1608.36  103.746   8.7072   96.769   10.421 6.977165 13.57954 
1 1 1    8   -4   19 o   93.448   9.0034  7258.67  1346.56  7258.67  1346.56   0.0000   0.0000   93.448   9.0034  ?   ?  0.000000 9.003352 
1 1 1    8   -4   20 o  170.126   6.6066 23733.50  1821.40 25173.59  3190.51 23037.27  2218.42  172.824   11.457  167.078   8.1935 5.745789 14.08528 
1 1 1    8   -4   21 o   87.490   4.8663  6264.55  687.211  6457.41  1032.83  6111.34  920.557   88.295   7.2833   86.037   6.6542 2.257637 9.865387 
1 1 1    8   -4   22 o  146.510   12.056 18457.30  2836.87 18457.30  2836.87   0.0000   0.0000  146.510   12.056  ?   ?  0.000000 12.05553 
1 1 1    8   -4   23 o   98.845   5.4307  8013.62  866.556  8488.60  1284.92  7617.36  1173.62  101.072   7.9080   95.799   7.6229 5.272514 10.98383 
1 1 1    8   -3    0 o  128.971   4.2110 13490.52  880.104 16655.92  1275.73 10615.75  1215.75  143.257   5.4952  114.138   6.6011 29.11913 8.589052 
1 1 1    8   -3    1 o  390.636   15.452 125235.10  9781.38 130642.70 13842.95 119843.10 13822.99  396.020   21.652  378.775   22.623 17.24496 31.31502 
1 1 1    8   -3    2 o  191.312   8.6102 29774.81  2669.40 25385.39  3780.76 34138.00  3769.45  175.659   13.382  204.227   11.436 -28.56787 17.60285 
1 1 1    8   -3    4 o  134.046   4.7956 14577.76  1041.73 14184.55  1466.97 14977.74  1479.55  131.958   6.8839  135.789   6.7237 -3.830719 9.622744 
1 1 1    8   -3    5 o  121.886   5.6481 12059.37  1115.61 11772.09  1351.33 12674.23  1976.94  120.168   6.9692  124.334   9.8936 -4.166252 12.10181 
1 1 1    8   -3    6 o  230.702   7.6439 43276.14  2857.72 49943.34  4969.19 39981.53  3493.14  246.816   12.464  221.506   9.7314 25.30983 15.81317 
1 1 1    8   -3    7 o  311.386   18.274 80510.11  9180.95 80510.11  9180.95   0.0000   0.0000  311.386   18.274  ?   ?  0.000000 18.27423 
1 1 1    8   -3    8 o   86.716   6.1379  6139.61  856.958  6228.78  1145.19  6026.13  1291.87   87.088   8.2115   85.451   9.4896 1.637352 12.54910 
1 1 1    8   -3    9 o  137.460   9.8252 15510.04  2174.20 15510.04  2174.20   0.0000   0.0000  137.460   9.8252  ?   ?  0.000000 9.825180 
1 1 1    8   -3   10 o  138.540   6.7530 15622.58  1516.09 13930.24  2073.26 17567.67  2222.70  130.117   9.9070  146.303   9.4251 -16.18631 13.67412 
1 1 1    8   -3   11 o  327.002   10.865 87853.94  5757.75 86628.59  9955.23 88469.86  7057.98  319.480   19.320  327.015   13.319 -7.534393 23.46555 
1 1 1    8   -3   12 f  139.174   4.5837 15740.90  1033.77 16342.97  1454.17 15125.73  1469.91  141.619   6.3363  136.203   6.6596 5.416275 9.192342 
1 1 1    8   -3   13 o  103.651   5.9086  8783.20  988.348  8824.06  1411.38  8743.87  1384.48  103.406   8.4977  102.959   8.3703 0.4465027 11.92784 
1 1 1    8   -3   14 o  116.940   6.3289 11192.01  1194.89 10596.41  1702.34 11770.41  1677.59  113.099   9.3727  119.405   8.7302 -6.306671 12.80876 
1 1 1    8   -3   16 o   66.258   9.9437  3709.94  1034.73   0.0000   0.0000  3709.94  1034.73  ?   ?    66.258   9.9437 0.000000 9.943721 
1 1 1    8   -3   17 o   47.655   7.6018  1908.84  567.325  2420.29  709.312  1000.69  945.172   53.599   8.4458   36.480   12.857 17.11935 15.38293 
1 1 1    8   -3   18 o  158.201   10.945 20825.96  2788.72 20825.96  2788.72   0.0000   0.0000  158.201   10.945  ?   ?  0.000000 10.94505 
1 1 1    8   -3   19 o   78.728   6.1867  5093.25  782.939  4382.29  1195.55  5627.11  1036.00   71.989   10.562   82.440   7.8495 -10.45163 13.15965 
1 1 1    8   -3   20 o  120.297   5.6487 11830.75  1101.19 11885.77  1316.81 11702.78  2008.22  120.155   6.7906  117.892   10.626 2.263588 12.61033 
1 1 1    8   -3   21 o   31.490   8.1683  849.958  420.374  870.238  897.962  844.266  475.723   34.543   12.491   31.482   8.9187 3.061104 15.34814 
1 1 1    8   -3   22 o   47.761   5.9382  1901.20  449.686  2132.25  764.470  1778.95  556.067   49.573   9.8631   45.727   7.7828 3.845852 12.56393 
1 1 1    8   -3   23 o   83.007   8.6074  5772.75  1140.99  6378.75  1459.59  4820.55  1829.60   86.588   10.625   72.999   15.915 13.58848 19.13577 
1 1 1    8   -2    0 o  721.394   20.345 430910.41 23783.87 410704.00 33640.50 451104.81 33630.46  695.743   29.837  730.707   28.401 -34.96442 41.19311 
1 1 1    8   -2    1 o  321.918   13.062 84723.88  6814.16 84251.13  9636.52 85196.66  9636.83  319.005   18.723  320.835   18.615 -1.830017 26.40216 
1 1 1    8   -2    2 o  263.796   15.780 57323.19  6714.69   0.0000   0.0000 57323.19  6714.69  ?   ?   263.796   15.780 0.000000 15.77971 
1 1 1    8   -2    3 o  111.492   5.7790 10116.97  1040.55  7842.99  1398.87 12933.69  1556.88   97.774   8.9271  125.913   7.6666 -28.13821 11.76737 
1 1 1    8   -2    4 o  160.245   7.1683 20864.70  1861.47 17764.79  2590.64 24173.49  2676.50  147.191   10.939  172.023   9.6400 -24.83191 14.58064 
1 1 1    8   -2    5 o  184.016   12.045 27776.76  3572.08   0.0000   0.0000 27776.76  3572.08  ?   ?   184.016   12.045 0.000000 12.04515 
1 1 1    8   -2    6 o  236.040   9.8922 45404.55  3783.85 43153.88  5302.55 47739.71  5401.15  228.954   14.364  240.975   13.890 -12.02136 19.98167 
1 1 1    8   -2    7 o  357.866   14.734 105198.70  8544.76 114042.00 12066.90 96304.72 12101.40  369.890   20.208  338.858   22.160 31.03192 29.98981 
1 1 1    8   -2    8 o  136.881   9.8430 15361.87  2168.79 15361.87  2168.79   0.0000   0.0000  136.881   9.8430  ?   ?  0.000000 9.842974 
1 1 1    8   -2    9 o   91.967   5.3065  6891.76  787.500  6376.44  1327.61  7171.50  978.168   87.889   9.4710   93.695   6.4821 -5.806320 11.47680 
1 1 1    8   -2   10 o  249.184   7.3322 50579.50  2960.79 49736.00  4174.64 51433.21  4199.85  246.423   10.454  250.621   10.341 -4.198151 14.70445 
1 1 1    8   -2   11 o  131.445   4.7461 14036.90  1010.96 14812.44  1416.14 13230.90  1443.68  134.873   6.4793  127.223   7.0297 7.649643 9.560217 
1 1 1    8   -2   12 o   72.105   4.5430  4241.57  528.122  4036.11  661.227  4603.56  877.674   70.165   5.8693   74.739   7.3412 -4.574913 9.399037 
1 1 1    8   -2   13 o   88.814   5.6696  6451.21  811.736  6365.50  1167.23  6531.48  1129.63   87.753   8.3069   88.978   7.9169 -1.225624 11.47529 
1 1 1    8   -2   14 o  100.902   5.9450  8330.77  967.794  7900.40  1382.79  8744.01  1354.97   97.672   8.8319  102.942   8.1900 -5.270851 12.04489 
1 1 1    8   -2   15 o  100.688   4.3667  8245.09  712.497  8217.48  1004.57  8273.04  1010.71  100.140   6.2211  100.476   6.2382 -0.3360519 8.810097 
1 1 1    8   -2   16 o   40.602   7.7330  1397.31  490.223  1292.87  621.928  1568.67  796.619   38.784   9.8706   42.631   11.335 -3.847366 15.03050 
1 1 1    8   -2   17 o  116.132   10.138 11266.41  1888.70   0.0000   0.0000 11266.41  1888.70  ?   ?   116.132   10.138 0.000000 10.13753 
1 1 1    8   -2   18 o   57.700   13.289  2893.22  1216.98   0.0000   0.0000  2893.22  1216.98  ?   ?    57.700   13.289 0.000000 13.28939 
1 1 1    8   -2   19 o  112.995   9.7680 10635.82  1771.04 10635.82  1771.04   0.0000   0.0000  112.995   9.7680  ?   ?  0.000000 9.767995 
1 1 1    8   -2   20 o   45.253   6.8178  1717.30  484.458  2012.07  845.135  1573.03  591.240   48.083   11.075   42.840   8.8105 5.243099 14.15175 
1 1 1    8   -2   21 o  153.736   5.5115 19333.90  1373.10 19114.80  1932.58 19557.25  1951.27  151.921   7.8769  153.680   7.8614 -1.758743 11.12870 
1 1 1    8   -2   22 o   72.673   13.027  4676.10  1477.76   0.0000   0.0000  4676.10  1477.76  ?   ?    72.673   13.027 0.000000 13.02651 
1 1 1    8   -2   23 o  125.748   4.9836 12917.89  1015.56 15561.65  1518.52 10778.56  1365.99  137.530   6.8134  114.069   7.4302 23.46161 10.08120 
1 1 1    8   -1    0 o  139.347   5.6604 15759.71  1278.20 14189.41  1565.36 18901.57  2214.21  131.943   7.3502  152.146   9.0207 -20.20293 11.63613 
1 1 1    8   -1    1 o   90.150   4.6800  6610.29  681.348  6643.64  829.333  6541.04  1195.10   90.295   5.6969   89.299   8.3556 0.9961090 10.11292 
1 1 1    8   -1    2 o  534.007   14.898 233746.50 12892.65 244580.41 18235.88 222919.50 18230.03  543.336   20.711  518.155   21.711 25.18048 30.00496 
1 1 1    8   -1    3 o  335.767   9.1561 91756.06  4982.02 97783.84  7050.16 85743.72  7041.13  345.940   12.576  323.755   13.421 22.18469 18.39203 
1 1 1    8   -1    4 o  151.685   6.0550 18679.99  1488.38 18319.48  1815.18 19419.77  2600.20  150.137   7.4606  154.003   10.481 -3.866608 12.86534 
1 1 1    8   -1    5 o  162.578   5.3912 21451.54  1420.37 20386.16  2006.40 22521.84  2011.02  158.347   7.8190  166.460   7.4550 -8.113708 10.80346 
1 1 1    8   -1    6 f  372.336   10.596 113075.60  6393.17 112158.20  9037.53 113994.50  9045.09  369.571   15.090  372.620   14.979 -3.049377 21.26249 
1 1 1    8   -1    7 o  105.603   9.0554  9148.96  1534.68  9148.96  1534.68   0.0000   0.0000  105.603   9.0554  ?   ?  0.000000 9.055429 
1 1 1    8   -1    8 o  434.621   17.485 156367.59 12314.80 149738.09 17420.63 162989.70 17410.90  419.472   25.752  438.610   24.595 -19.13776 35.60987 
1 1 1    8   -1    9 o   94.825   5.1472  7323.22  787.984  7710.36  923.560  6287.29  1510.76   97.232   5.8892   86.987   10.961 10.24444 12.44259 
1 1 1    8   -1   10 o  274.760   9.1982 61692.69  4095.54 62424.41  5022.74 60240.97  7074.70  275.808   11.238  268.612   16.330 7.196320 19.82327 
1 1 1    8   -1   11 o  188.808   8.4931 29137.21  2598.64 27556.91  3684.07 30702.08  3666.05  182.279   12.548  192.696   11.797 -10.41690 17.22290 
1 1 1    8   -1   12 o   18.975   6.9081  239.056  275.322  210.223  479.606  253.228  336.245   22.259   8.8615   20.310   7.5914 1.949001 11.66859 
1 1 1    8   -1   13 o  157.313   5.9441 20172.89  1515.33 21292.47  1867.40 18014.29  2592.97  161.405   7.1395  147.225   10.947 14.17982 13.06898 
1 1 1    8   -1   14 o  148.521   7.5035 18104.04  1800.11 18127.21  2490.53 18078.70  2604.78  147.731   10.471  147.352   10.987 0.3792267 15.17769 
1 1 1    8   -1   15 o   91.358   9.6647  6962.09  1409.11   0.0000   0.0000  6962.09  1409.11  ?   ?    91.358   9.6647 0.000000 9.664666 
1 1 1    8   -1   16 o   84.876   4.4045  5879.13  603.722  5963.87  851.326  5793.41  856.281   85.189   6.2095   83.931   6.3424 1.257706 8.876053 
1 1 1    8   -1   17 o  210.345   6.4998 36200.43  2215.59 36366.17  3127.32 36033.42  3139.35  209.811   9.1979  208.814   9.2774 0.9968414 13.06409 
1 1 1    8   -1   20 o   49.892   11.162  2166.78  879.868  2166.78  879.868   0.0000   0.0000   49.892   11.162  ?   ?  0.000000 11.16173 
1 1 1    8   -1   21 o  136.973   7.6066 15544.53  1681.78 15688.23  2273.46 15370.87  2499.36  136.334   10.368  134.273   11.600 2.061417 15.55832 
1 1 1    8   -1   22 o   94.736   4.8868  7359.05  747.682  7156.21  1043.90  7572.71  1071.41   92.846   6.9894   95.530   6.9689 -2.684021 9.870023 
1 1 1    8   -1   23 f  102.401   5.8149  8621.95  960.966  8290.92  1728.25  8770.10  1156.17   98.586   11.005  102.955   6.9709 -4.368385 13.02744 
1 1 1    8    0    0 o  457.329   14.890 171426.70 11034.97 169671.30 19104.80 172305.59 13517.97  448.836   26.382  457.191   18.246 -8.355164 32.07692 
1 1 1    8    0    1 o  281.187   8.2220 64290.27  3746.52 63378.24  5297.56 65202.88  5299.21  278.678   11.731  282.689   11.568 -4.010834 16.47470 
1 1 1    8    0    2 o  231.013   6.9803 43352.11  2613.17 43912.49  3696.04 42792.02  3695.12  232.211   9.8219  229.215   9.9479 2.996628 13.97964 
1 1 1    8    0    3 o  397.404   15.590 129627.70 10039.71   0.0000   0.0000 129627.70 10039.71  ?   ?   397.404   15.590 0.000000 15.58953 
1 1 1    8    0    4 o  119.453   4.3944 11573.96  850.647 11946.66  1215.94 11216.70  1190.46  121.139   6.2149  117.364   6.2821 3.775284 8.836841 
1 1 1    8    0    5 o  169.300   5.5752 23265.13  1529.59 24869.46  2181.05 21712.35  2145.72  174.900   7.6952  163.392   8.1038 11.50807 11.17528 
1 1 1    8    0    6 o  271.493   7.8435 59944.51  3450.83 61143.30  4877.41 58742.95  4883.01  273.707   10.996  268.239   11.233 5.468597 15.71965 
1 1 1    8    0    7 o   73.675   5.4357  4430.54  644.404  5061.04  1058.10  4058.80  812.459   78.400   8.4625   70.288   7.2363 8.112167 11.13452 
1 1 1    8    0    8 o  259.812   10.784 55161.43  4540.35 57191.59  6433.51 53146.96  6408.63  263.054   15.156  253.374   15.685 9.680145 21.81131 
1 1 1    8    0    9 o  243.722   10.343 48581.29  4084.98 47015.31  5785.60 50138.03  5768.50  238.075   15.074  246.082   14.530 -8.006500 20.93646 
1 1 1    8    0   10 o  105.697   6.2205  9120.39  1060.77  7580.65  1512.85 10609.53  1487.78   95.735   9.8942  113.747   8.1247 -18.01234 12.80258 
1 1 1    8    0   11 o  151.382   5.1195 18630.25  1255.91 18158.30  1755.51 19125.03  1797.47  149.202   7.2606  153.125   7.2437 -3.922577 10.25610 
1 1 1    8    0   12 o  116.262   5.2101 10997.81  981.609 10836.10  1675.52 11082.31  1211.24  114.571   9.0993  116.405   6.4461 -1.833458 11.15126 
1 1 1    8    0   13 o  133.895   9.9524 14858.84  2144.05 14858.84  2144.05   0.0000   0.0000  133.895   9.9524  ?   ?  0.000000 9.952407 
1 1 1    8    0   14 o   95.940   4.8752  7510.89  755.470  7325.56  938.391  7852.25  1273.59   94.547   6.1582   97.505   8.1345 -2.957878 10.20262 
1 1 1    8    0   15 f  195.604   6.2467 31257.34  1980.10 32082.29  2795.32 30426.50  2805.29  197.397   8.7384  192.139   9.0096 5.257599 12.55122 
1 1 1    8    0   16 o   69.964   4.8535  4007.88  546.877  3765.17  696.714  4397.44  882.664   67.527   6.4451   72.778   7.5960 -5.251320 9.961826 
1 1 1    8    0   17 o  208.292   13.470 36713.96  4522.39 36713.96  4522.39   0.0000   0.0000  208.292   13.470  ?   ?  0.000000 13.47011 
1 1 1    8    0   18 o   46.745   7.1590  1828.35  525.037  1240.34  881.298  2151.87  653.708   38.846   12.404   50.566   8.2631 -11.71964 14.90404 
1 1 1    8    0   19 o   48.023   15.230  1974.99  1330.44   0.0000   0.0000  1974.99  1330.44  ?   ?    48.023   15.230 0.000000 15.23014 
1 1 1    8    0   20 o   67.586   7.8511  3815.67  843.873  4131.79  1034.69  3187.70  1458.35   69.945   9.3634   59.650   15.079 10.29512 17.74944 
1 1 1    8    0   21 o   86.910   9.9874  6424.17  1381.05  6424.17  1381.05   0.0000   0.0000   86.910   9.9874  ?   ?  0.000000 9.987351 
1 1 1    8    0   22 o   41.307   6.4104  1435.26  415.199  1242.81  602.568  1609.23  572.915   37.794   9.7678   43.290   8.4701 -5.496143 12.92876 
1 1 1    8    1    0 o  225.741   13.926 41862.97  5069.52 41862.97  5069.52   0.0000   0.0000  225.741   13.926  ?   ?  0.000000 13.92596 
1 1 1    8    1    1 o  179.089   7.8717 26071.98  2284.51 29550.15  3255.49 22697.44  3206.63  190.118   10.609  166.322   11.977 23.79596 16.00015 
1 1 1    8    1    2 o  375.859   15.210 115875.40  9264.29 106807.50 13108.36 124924.90 13095.01  357.515   22.744  387.638   20.924 -30.12332 30.90424 
1 1 1    8    1    3 o  261.343   15.621 56266.65  6585.50   0.0000   0.0000 56266.65  6585.50  ?   ?   261.343   15.621 0.000000 15.62120 
1 1 1    8    1    4 o   52.012   6.0833  2226.37  503.059  3322.38  803.725  1520.44  645.032   63.424   7.9977   42.374   9.6141 21.05027 12.50573 
1 1 1    8    1    5 o   55.040   8.7974  2526.52  758.245   0.0000   0.0000  2526.52  758.245  ?   ?    55.040   8.7974 0.000000 8.797391 
1 1 1    8    1    6 o  227.860   9.6864 42315.81  3576.73 44159.13  5099.66 40531.15  5017.85  231.719   13.641  221.868   14.028 9.850739 19.56709 
1 1 1    8    1    7 f  211.788   9.2310 36555.19  3168.16 36589.02  4501.64 36521.99  4459.56  210.841   13.243  210.676   13.128 0.1649628 18.64666 
1 1 1    8    1    8 o  125.920   4.6000 12868.85  938.659 12858.16  1309.15 12880.16  1346.57  125.603   6.4536  125.689   6.6346 -0.8650970E-01 9.255656 
1 1 1    8    1    9 o  163.915   5.2584 21827.47  1396.78 22333.31  1954.89 21299.89  1996.46  165.605   7.2844  161.690   7.6194 3.914948 10.54123 
1 1 1    8    1   10 o  134.081   5.9712 14625.92  1297.44 16338.13  2223.69 13742.19  1597.56  140.900   9.7998  129.579   7.6417 11.32156 12.42708 
1 1 1    8    1   11 f   68.605   6.9848  3878.02  765.711  4557.82  968.923  2747.31  1249.61   74.221   8.1922   56.404   13.787 17.81724 16.03756 
1 1 1    8    1   12 o   32.590   9.2884  894.389  514.389  1084.35  602.681  384.760  987.138   35.779   10.004   31.298   12.625 4.480551 16.10866 
1 1 1    8    1   13 f   45.762   5.0689  1725.52  369.585  1709.96  479.309  1748.33  580.432   45.266   6.7397   45.501   8.1721 -0.2352295 10.59274 
1 1 1    8    1   14 o   75.591   4.7226  4668.16  575.615  4548.57  724.034  4873.58  948.929   74.415   6.0566   76.728   7.7374 -2.313568 9.825934 
1 1 1    8    1   15 o   88.974   4.9306  6469.07  708.147  5871.75  881.740  7554.38  1188.54   84.485   6.4899   95.614   7.7371 -11.12835 10.09857 
1 1 1    8    1   16 o   20.812   8.0790  227.467  390.037   0.0000   0.0000  227.467  390.037  ?   ?    20.812   8.0790 0.000000 8.078963 
1 1 1    8    1   17 o   91.114   5.2563  6788.21  772.810  7769.56  1345.64  6305.23  944.017   96.783   8.6717   87.547   6.7050 9.235847 10.96154 
1 1 1    8    1   18 o  125.553   10.525 13154.70  2121.75 13154.70  2121.75   0.0000   0.0000  125.553   10.525  ?   ?  0.000000 10.52532 
1 1 1    8    1   19 o  103.110   7.4044  8795.23  1228.98  9187.74  1601.32  8232.67  1917.08  104.703   9.5424   97.974   12.349 6.728638 15.60616 
1 1 1    8    1   20 o  143.344   12.181 17513.60  2802.77   0.0000   0.0000 17513.60  2802.77  ?   ?   143.344   12.181 0.000000 12.18115 
1 1 1    8    1   21 f  103.270   7.4983  8889.37  1246.29  9222.37  1608.53  8389.23  1971.32  104.272   9.6280   97.807   12.740 6.464897 15.96873 
1 1 1    8    1   22 o   92.733   10.577  7330.25  1561.09  7330.25  1561.09   0.0000   0.0000   92.733   10.577  ?   ?  0.000000 10.57736 
1 1 1    8    2    0 o  161.262   7.5063 21134.50  1961.61 21134.50  1961.61   0.0000   0.0000  161.262   7.5063  ?   ?  0.000000 7.506271 
1 1 1    8    2    1 o  136.331   9.9563 15219.36  2184.43 15219.36  2184.43   0.0000   0.0000  136.331   9.9563  ?   ?  0.000000 9.956331 
1 1 1    8    2    2 o  126.551   9.3828 13109.49  1910.52   0.0000   0.0000 13109.49  1910.52  ?   ?   126.551   9.3828 0.000000 9.382846 
1 1 1    8    2    3 o  187.655   8.1541 28639.19  2479.64 32532.19  3539.75 24888.08  3474.64  199.403   10.997  174.082   12.398 25.32033 16.57217 
1 1 1    8    2    4 o  452.718   14.593 168115.30 10706.04 154193.30 18529.87 175091.50 13116.96  426.612   26.941  460.756   17.567 -34.14371 32.16287 
1 1 1    8    2    5 o  156.290   5.0369 19822.63  1275.70 18211.26  1772.19 21555.56  1837.82  149.674   7.3065  162.863   6.9635 -13.18849 10.09329 
1 1 1    8    2    6 o  266.168   7.8622 57638.75  3391.21 59233.60  4786.15 56030.85  4805.71  269.306   10.967  261.855   11.325 7.450562 15.76483 
1 1 1    8    2    7 o  326.235   10.722 86968.02  5668.53 89999.29  9814.01 85450.46  6943.98  328.667   18.501  322.651   13.281 6.015320 22.77450 
1 1 1    8    2    8 o  213.679   9.2671 37273.22  3208.94 34605.03  4472.60 40103.71  4606.62  204.594   13.567  220.501   12.949 -15.90733 18.75451 
1 1 1    8    2    9 o  456.023   18.735 174727.09 13845.37 184314.70 19558.17 165096.00 19602.54  459.829   26.357  433.082   28.082 26.74673 38.51355 
1 1 1    8    2   10 o  146.527   7.9232 17583.70  1874.37 20751.72  2583.78 14064.46  2723.24  158.711   10.098  129.730   13.135 28.98149 16.56797 
1 1 1    8    2   11 o   38.836   5.4458  1251.20  333.307  1203.84  462.513  1302.37  480.750   37.686   7.8291   39.230   7.8363 -1.544006 11.07712 
1 1 1    8    2   12 o  139.678   5.2297 15884.97  1183.76 16020.21  1655.41 15743.45  1693.40  139.759   7.3348  138.488   7.5742 1.271149 10.54365 
1 1 1    8    2   13 o   34.966   5.9823  1025.07  326.799  1183.69  436.361  822.465  493.162   37.375   7.4658   31.310   9.1465 6.064724 11.80669 
1 1 1    8    2   14 o   56.954   5.8104  2673.75  528.762  2819.05  792.651  2557.25  709.761   57.913   8.7161   55.222   8.1786 2.690899 11.95236 
1 1 1    8    2   15 o   86.864   5.8690  6192.45  821.307  6520.06  1197.66  5901.62  1128.44   88.555   8.4481   84.232   8.3781 4.323723 11.89808 
1 1 1    8    2   16 o  183.874   6.0651 27646.61  1807.24 28704.70  2547.46 26574.51  2564.26  186.570   8.4258  179.363   8.8221 7.206757 12.19930 
1 1 1    8    2   17 o   59.312   8.5659  2950.28  799.472  3289.46  1014.21  2393.66  1299.26   62.236   10.425   52.413   14.701 9.823059 18.02198 
1 1 1    8    2   18 o  130.168   7.3062 13946.14  1534.94 13946.14  1534.94   0.0000   0.0000  130.168   7.3062  ?   ?  0.000000 7.306201 
1 1 1    8    2   19 o   74.543   5.8039  4576.55  695.577  4527.95  1199.54  4601.18  853.775   72.849   10.461   74.431   7.1670 -1.581688 12.68066 
1 1 1    8    2   20 o   76.312   4.8062  4774.54  591.327  4771.69  829.183  4777.48  843.526   75.842   6.8195   75.858   6.9387 -0.1561737E-01 9.728865 
1 1 1    8    2   22 o  156.213   11.729 20871.81  2947.37 20871.81  2947.37   0.0000   0.0000  156.213   11.729  ?   ?  0.000000 11.72854 
1 1 1    8    3    0 o  122.267   7.0054 12184.99  1382.25   0.0000   0.0000 12184.99  1382.25  ?   ?   122.267   7.0054 0.000000 7.005428 
1 1 1    8    3    1 o  329.793   19.415 90264.65 10330.51 90264.65 10330.51   0.0000   0.0000  329.793   19.415  ?   ?  0.000000 19.41532 
1 1 1    8    3    2 o  191.411   12.261 30059.72  3783.22 30059.72  3783.22   0.0000   0.0000  191.411   12.261  ?   ?  0.000000 12.26102 
1 1 1    8    3    3 o  118.675   4.9515 11427.98  952.261 10949.86  1372.20 11872.15  1322.57  115.836   7.3481  120.694   6.7896 -4.858162 10.00465 
1 1 1    8    3    4 f  238.093   9.7496 46201.50  3761.76 39642.08  5219.22 53292.85  5426.72  219.243   14.776  254.769   13.189 -35.52582 19.80648 
1 1 1    8    3    5 o  111.356   7.7446 10135.33  1388.86 12560.29  1811.15  6673.89  2163.87  123.840   9.0882   88.801   15.607 35.03972 18.05989 
1 1 1    8    3    6 o  280.452   12.089 64404.64  5494.38 74289.29  7740.63 54367.33  7800.17  299.627   16.000  255.066   19.007 44.56096 24.84506 
1 1 1    8    3    7 o   84.812   6.9725  5891.10  949.814  5796.67  1249.70  6020.27  1461.51   83.764   9.3668   85.114   10.842 -1.349487 14.32802 
1 1 1    8    3    8 o  108.426   5.6778  9582.26  994.153 10264.38  1181.03  7923.79  1841.56  112.125   6.5281   97.510   11.901 14.61538 13.57398 
1 1 1    8    3    9 o   62.017   4.9852  3145.64  496.788  3116.88  699.174  3174.97  706.003   61.427   7.1580   62.004   7.1579 -0.5773430 10.12284 
1 1 1    8    3   10 o  281.001   9.4311 64787.79  4294.61 66192.31  5269.34 62009.01  7411.73  283.180   11.483  270.684   16.983 12.49615 20.50029 
1 1 1    8    3   11 o  176.729   5.9630 25458.68  1707.78 26924.51  2401.22 23958.31  2429.35  181.272   8.1742  170.623   8.8163 10.64931 12.02263 
1 1 1    8    3   12 o  377.677   15.781 121078.50  9658.24 115326.60 13668.78 126813.60 13648.86  358.005   23.694  377.417   22.417 -19.41190 32.61805 
1 1 1    8    3   13 o  137.716   9.9329 15750.77  2201.87   0.0000   0.0000 15750.77  2201.87  ?   ?   137.716   9.9329 0.000000 9.932904 
1 1 1    8    3   14 o   35.169   5.9491  1037.60  326.962  1018.40  461.114  1057.01  463.686   34.500   8.3398   35.152   8.2769 -0.6516113 11.74987 
1 1 1    8    3   15 o  196.825   9.0529 32065.56  2887.52 31009.09  3998.85 33216.56  4173.91  191.054   12.993  197.686   13.103 -6.632858 18.45304 
1 1 1    8    3   16 o  151.745   8.1216 18992.35  1989.91 21371.31  2740.76 16340.35  2893.78  160.012   10.630  138.789   13.018 21.22316 16.80718 
1 1 1    8    3   17 o  122.582   5.2848 12247.24  1049.81 12658.27  1468.57 11817.69  1501.29  124.075   7.3365  119.761   7.7777 4.313835 10.69189 
1 1 1    8    3   18 o  109.131   6.0429  9780.30  1064.52  9984.00  1824.71  9675.21  1310.68  108.843   10.474  108.146   7.5256 0.6969757 12.89765 
1 1 1    8    3   19 o  168.270   8.2093 23430.21  2238.55 23430.21  2238.55   0.0000   0.0000  168.270   8.2093  ?   ?  0.000000 8.209253 
1 1 1    8    3   20 o   66.170   8.3531  3702.59  875.744   0.0000   0.0000  3702.59  875.744  ?   ?    66.170   8.3531 0.000000 8.353091 
1 1 1    8    3   21 o   51.235   6.1259  2188.16  498.534  2043.60  708.725  2329.74  701.398   48.634   9.3319   52.231   8.5850 -3.596859 12.68015 
1 1 1    8    4    1 o  162.210   11.494 21589.50  3001.72   0.0000   0.0000 21589.50  3001.72  ?   ?   162.210   11.494 0.000000 11.49364 
1 1 1    8    4    2 o  431.391   17.552 153591.50 12270.37 165692.91 17330.51 141427.30 17375.43  443.853   24.186  408.548   26.385 35.30478 35.79292 
1 1 1    8    4    3 o  130.112   10.212 13890.78  2135.99 13890.78  2135.99   0.0000   0.0000  130.112   10.212  ?   ?  0.000000 10.21239 
1 1 1    8    4    4 o  301.469   17.878 75467.95  8695.09 75467.95  8695.09   0.0000   0.0000  301.469   17.878  ?   ?  0.000000 17.87799 
1 1 1    8    4    5 o   87.247   4.8415  6197.37  681.833  6001.21  953.473  6402.67  975.416   85.633   6.9303   88.478   6.8565 -2.844765 9.748918 
1 1 1    8    4    6 o  254.001   8.8175 52614.68  3629.42 51558.29  4454.10 54702.13  6261.15  250.999   10.950  256.974   15.102 -5.975586 18.65393 
1 1 1    8    4    7 o  133.800   5.1145 14543.05  1108.97 14568.63  1558.18 14516.79  1578.65  133.554   7.2264  133.299   7.3363 0.2551727 10.29770 
1 1 1    8    4    8 o  179.273   5.8758 26145.29  1707.03 26823.51  2405.53 25457.33  2422.76  181.243   8.1902  176.519   8.4696 4.723206 11.78192 
1 1 1    8    4    9 o  107.804   4.7077  9445.21  822.425  9518.57  1146.45  9367.44  1180.47  107.867   6.5902  106.965   6.8461 0.9029846 9.502598 
1 1 1    8    4   10 o  151.882   7.4020 18858.16  1821.85 18696.00  2596.68 19015.38  2556.75  150.133   10.744  151.501   10.478 -1.368317 15.00768 
1 1 1    8    4   11 o  280.175   11.782 65259.55  5349.48 65378.20  7579.38 65141.77  7551.31  276.218   17.015  275.747   16.981 0.4714355 24.03944 
1 1 1    8    4   12 o  103.654   5.3696  8779.24  898.862  9105.61  1501.06  8596.78  1122.34  104.811   8.9226  102.308   6.8084 2.502823 11.22349 
1 1 1    8    4   13 o  108.542   4.7838  9594.06  841.442  9459.32  1161.73  9742.76  1220.40  107.313   6.7141  108.862   6.9541 -1.549324 9.666369 
1 1 1    8    4   14 o  175.284   8.7182 25378.01  2476.43 27305.52  3415.38 23241.23  3596.01  180.074   11.769  165.052   13.564 15.02260 17.95819 
1 1 1    8    4   15 o  166.787   11.693 23439.80  3140.48 23439.80  3140.48   0.0000   0.0000  166.787   11.693  ?   ?  0.000000 11.69320 
1 1 1    8    4   16 o  120.038   5.6015 11753.98  1089.62 11169.70  1358.90 12806.11  1823.53  116.540   7.2311  124.295   9.1168 -7.755119 11.63637 
1 1 1    8    4   17 o   62.614   6.8348  3250.07  682.251  2249.66  1055.71  3967.52  894.022   50.710   12.835   68.954   8.1590 -18.24373 15.20892 
1 1 1    8    4   18 o  126.026   6.9796 13113.23  1419.86 13196.97  2077.56 13039.83  1944.96  125.056   10.344  124.599   9.7092 0.4569778 14.18721 
1 1 1    8    4   19 o  101.493   7.9536  8581.69  1297.68 10734.85  1696.98  5549.54  2013.80  113.016   9.3497   77.916   16.465 35.10040 18.93405 
1 1 1    8    4   20 o   21.527   7.9841  306.394  370.518  408.508  600.200  243.518  470.973   26.104   10.053   22.250   8.8055 3.853815 13.36409 
1 1 1    8    4   21 o  148.426   9.3980 18527.71  2248.82 20750.13  2897.80 15162.80  3565.69  155.673   11.570  128.554   17.576 27.11916 21.04248 
1 1 1    8    5    0 f  214.068   6.3656 37223.72  2208.25 36720.37  3136.69 37718.34  3109.36  212.337   9.1157  215.227   8.9149 -2.890076 12.75037 
1 1 1    8    5    1 o  167.007   8.6288 22766.42  2327.31 27361.09  3428.26 18839.02  3169.56  182.612   11.646  151.114   13.072 31.49811 17.50690 
1 1 1    8    5    2 o   78.734   7.7242  5090.67  972.846   0.0000   0.0000  5090.67  972.846  ?   ?    78.734   7.7242 0.000000 7.724207 
1 1 1    8    5    3 o  247.050   8.5513 49707.68  3423.54 47337.68  5873.67 50927.11  4213.22  239.304   15.225  249.754   10.410 -10.45001 18.44387 
1 1 1    8    5    4 o  309.365   12.770 78516.81  6402.15 78516.81  6402.15   0.0000   0.0000  309.365   12.770  ?   ?  0.000000 12.77024 
1 1 1    8    5    5 o  112.684   6.9676 10370.86  1266.09 10370.86  1266.09   0.0000   0.0000  112.684   6.9676  ?   ?  0.000000 6.967620 
1 1 1    8    5    6 o   47.668   6.3067  1880.37  475.209  1957.70  760.529  1830.83  608.654   48.026   10.093   46.679   8.3529 1.346424 13.10090 
1 1 1    8    5    7 o  294.841   10.034 71268.48  4794.19 69134.04  5879.32 75504.23  8282.27  289.448   12.534  299.715   17.123 -10.26743 21.22075 
1 1 1    8    5    8 o  142.353   7.2954 16581.40  1677.30 16892.27  2422.75 16295.24  2324.44  142.937   10.534  140.441   10.285 2.495697 14.72198 
1 1 1    8    5    9 o   97.005   6.2207  7703.07  972.729  9244.24  1439.18  6406.89  1319.85  105.877   8.4586   87.814   9.4221 18.06313 12.66190 
1 1 1    8    5   10 o   82.040   4.6737  5493.19  618.780  5504.69  850.540  5480.27  901.891   81.857   6.4644   81.600   6.8847 0.2577896 9.443916 
1 1 1    8    5   11 o   55.313   4.9295  2510.70  437.232  2610.69  611.291  2405.96  625.637   56.089   6.8688   53.711   7.3831 2.378056 10.08421 
1 1 1    8    5   12 o   46.572   9.4387  1852.90  687.949  1998.21  809.442  1474.86  1305.57   48.172   10.652   43.475   15.124 4.697411 18.49871 
1 1 1    8    5   13 f  114.528   11.648 11085.96  2131.64   0.0000   0.0000 11085.96  2131.64  ?   ?   114.528   11.648 0.000000 11.64753 
1 1 1    8    5   14 o  156.494   7.6795 20161.40  1947.53 19954.26  2801.77 20355.04  2709.02  153.906   11.313  155.711   10.803 -1.805176 15.64231 
1 1 1    8    5   15 o   57.361   5.3328  2706.07  490.031  2568.87  679.590  2854.68  707.255   55.404   7.7840   58.489   7.6448 -3.085102 10.91023 
1 1 1    8    5   16 o  170.069   8.0187 23777.08  2209.96 25325.76  3176.48 22324.25  3076.62  173.944   11.331  163.087   11.719 10.85765 16.30117 
1 1 1    8    5   17 o  100.137   6.5225  8266.02  1052.65  7748.71  1553.12  8705.57  1431.64   95.777   10.162  102.099   8.7370 -6.321838 13.40140 
1 1 1    8    5   18 o  116.326   5.1337 11060.19  967.749 11272.56  1344.31 10831.75  1394.26  116.758   7.1392  114.301   7.5701 2.456772 10.40551 
1 1 1    8    5   19 o   45.768   11.847  1868.44  885.491  2058.78  1062.32  1435.12  1602.83   47.782   13.255   43.601   16.515 4.181229 21.17610 
1 1 1    8    5   20 o   28.425   11.635  308.002  852.719  372.668  987.073  117.777  1692.95   30.574   12.516   36.236   15.681 -5.661072 20.06343 
1 1 1    8    6    0 o  211.007   6.6627 36187.15  2278.26 35333.75  3225.90 37036.37  3218.00  208.166   9.5628  213.157   9.3160 -4.990646 13.35050 
1 1 1    8    6    1 o  276.188   8.3275 62115.81  3727.12 63604.30  5282.18 60639.92  5259.78  278.804   11.691  272.176   11.925 6.628326 16.70005 
1 1 1    8    6    2 o  185.576   6.3112 27989.46  1897.97 26864.06  2682.22 29118.08  2686.05  181.275   9.1603  189.014   8.7693 -7.738190 12.68117 
1 1 1    8    6    3 o  441.370   26.207 167402.91 18660.43   0.0000   0.0000 167402.91 18660.43  ?   ?   441.370   26.207 0.000000 26.20684 
1 1 1    8    6    5 o   88.375   10.696  6495.65  1500.65  6495.65  1500.65   0.0000   0.0000   88.375   10.696  ?   ?  0.000000 10.69615 
1 1 1    8    6    6 o  214.505   13.756 38291.21  4756.59 38291.21  4756.59   0.0000   0.0000  214.505   13.756  ?   ?  0.000000 13.75618 
1 1 1    8    6    7 f  192.385   8.7540 30313.78  2729.19 30493.23  3903.09 30142.10  3817.64  191.455   12.651  190.427   12.439 1.027802 17.74264 
1 1 1    8    6    8 o   40.658   6.6788  1383.90  424.764  1333.55  582.834  1440.94  620.330   39.514   9.2631   41.063   9.5093 -1.549232 13.27524 
1 1 1    8    6    9 o  158.962   5.7116 20599.86  1471.33 21291.63  2061.28 19881.29  2100.83  161.165   7.8924  155.407   8.3728 5.757401 11.50624 
1 1 1    8    6   10 o  131.528   7.5948 14227.71  1611.90 14933.43  2195.73 13402.87  2373.81  133.983   10.189  126.355   11.727 7.627289 15.53498 
1 1 1    8    6   11 o   42.111   9.8866  1524.34  663.143  1524.53  794.440  1523.90  1204.27   42.083   11.377   43.397   14.540 -1.313641 18.46211 
1 1 1    8    6   12 o   76.499   4.7189  4785.56  582.140  5021.82  807.268  4529.60  840.264   78.071   6.4382   73.984   7.0955 4.087090 9.581008 
1 1 1    8    6   13 o  114.470   7.5743 10830.86  1397.10   0.0000   0.0000 10830.86  1397.10  ?   ?   114.470   7.5743 0.000000 7.574282 
1 1 1    8    6   14 o   28.215   7.9098  673.358  376.225  585.600  552.644  749.161  513.622   28.091   9.8362   30.177   9.4489 -2.086920 13.63933 
1 1 1    8    6   15 o   85.114   6.7389  5965.25  921.890  4752.77  1374.80  6955.89  1242.68   74.624   11.758   91.550   8.4722 -16.92670 14.49220 
1 1 1    8    6   17 o   58.870   5.9942  2870.84  563.871  2406.72  766.234  3419.09  832.785   53.024   9.2539   63.728   8.2581 -10.70383 12.40291 
1 1 1    8    6   18 o   26.599   11.285   92.839  845.214  113.876  985.450   34.301  1643.87   28.639   12.170   35.443   15.395 -6.803997 19.62374 
1 1 1    8    6   19 o   58.798   6.7593  2897.77  632.333  2652.65  1160.96  3001.17  753.986   53.948   13.352   59.456   8.0309 -5.508244 15.58085 
1 1 1    8    6   20 o  140.338   5.6059 16163.89  1274.90 17835.38  1816.96 14542.86  1789.32  146.411   7.6848  131.820   8.4202 14.59094 11.39987 
1 1 1    8    7    0 o  121.970   7.5515 12157.10  1485.26 11224.18  2306.72 12817.79  1941.20  116.315   12.430  124.925   9.6640 -8.609489 15.74497 
1 1 1    8    7    1 o  199.188   9.3008 32394.29  3002.21 31014.64  4355.11 33643.59  4144.26  193.499   13.983  201.942   12.729 -8.442230 18.90895 
1 1 1    8    7    2 o  189.428   8.9707 29299.20  2753.77 28382.05  3995.30 30129.23  3800.82  185.107   13.410  191.060   12.342 -5.952805 18.22482 
1 1 1    8    7    3 o   97.803   7.2311  7835.31  1137.95  9136.19  1873.15  7074.36  1432.62  104.922   11.189   92.487   9.7031 12.43443 14.81052 
1 1 1    8    7    5 o  118.028   7.5214 11416.69  1431.09   0.0000   0.0000 11416.69  1431.09  ?   ?   118.028   7.5214 0.000000 7.521356 
1 1 1    8    7    6 o   46.479   7.7519  1812.45  563.309  1726.66  625.047  2183.48  1299.90   45.137   8.8616   50.586   14.870 -5.449593 17.31051 
1 1 1    8    7    7 o  176.835   11.948 26066.67  3403.76 26066.67  3403.76   0.0000   0.0000  176.835   11.948  ?   ?  0.000000 11.94783 
1 1 1    8    7    8 o   36.372   11.192  1100.01  724.151  1100.01  724.151   0.0000   0.0000   36.372   11.192  ?   ?  0.000000 11.19192 
1 1 1    8    7    9 o  125.536   7.6029 12967.64  1539.41 13378.20  2024.16 12404.44  2370.80  126.842   9.9267  121.310   12.227 5.532768 15.74892 
1 1 1    8    7   10 o  102.427   5.6721  8586.28  937.822  8905.50  1603.84  8420.42  1156.06  103.355   9.6888  101.146   7.0980 2.209969 12.01061 
1 1 1    8    7   11 f   83.888   4.7761  5752.54  646.593  5760.18  897.032  5744.28  932.862   83.595   6.6774   83.417   6.9646 0.1778107 9.648493 
1 1 1    8    7   12 o   93.736   4.8367  7184.78  732.196  7161.82  1011.30  7210.06  1061.48   93.188   6.7423   93.424   7.0635 -0.2356796 9.764824 
1 1 1    8    7   13 o  129.146   9.8098 13923.80  2037.68   0.0000   0.0000 13923.80  2037.68  ?   ?   129.146   9.8098 0.000000 9.809752 
1 1 1    8    7   15 o  134.207   6.0682 14740.61  1319.76 14038.33  1653.17 15974.68  2191.44  130.307   7.8657  138.274   9.8441 -7.967789 12.60062 
1 1 1    8    7   16 o  153.140   9.2366 19636.56  2281.50 19119.42  2869.40 20525.48  3761.99  149.501   11.944  152.303   15.456 -2.802734 19.53333 
1 1 1    8    7   17 o  162.905   9.4892 22295.97  2494.21 22714.49  3172.95 21619.10  4035.18  162.630   12.127  155.212   16.286 7.418167 20.30459 
1 1 1    8    7   18 o   75.218   6.1542  4700.34  743.585  4790.33  1045.72  4608.30  1057.55   75.012   8.7681   73.429   9.0810 1.582130 12.62315 
1 1 1    8    7   19 o   55.301   8.2273  2598.79  714.845  1884.58  1060.01  3194.54  968.117   45.925   13.408   60.756   10.194 -14.83048 16.84306 
1 1 1    8    8    0 o  119.397   5.0805 11582.63  983.000 12153.64  1416.67 11052.43  1365.10  121.927   7.2019  116.240   7.2837 5.686668 10.24303 
1 1 1    8    8    1 o  291.012   8.6199 69195.07  4065.08 69300.41  5752.27 69089.98  5745.52  290.010   12.240  289.568   12.244 0.4422913 17.31255 
1 1 1    8    8    2 o   45.868   6.9129  1752.27  497.884  1737.25  678.587  1769.78  732.758   45.219   9.5593   45.571   10.179 -0.3519096 13.96412 
1 1 1    8    8    3 f  104.474   6.2766  8921.51  1057.72  8810.86  1973.39  8966.12  1252.90  102.621   12.099  104.552   7.4434 -1.930885 14.20533 
1 1 1    8    8    5 o  148.647   12.142 18449.88  2899.41   0.0000   0.0000 18449.88  2899.41  ?   ?   148.647   12.142 0.000000 12.14246 
1 1 1    8    8    6 o  202.479   13.797 34519.18  4500.15   0.0000   0.0000 34519.18  4500.15  ?   ?   202.479   13.797 0.000000 13.79708 
1 1 1    8    8    7 o   73.865   9.2943  4564.27  1087.91  4564.27  1087.91   0.0000   0.0000   73.865   9.2943  ?   ?  0.000000 9.294331 
1 1 1    8    8    8 o   33.046   10.060  909.224  587.001  909.224  587.001   0.0000   0.0000   33.046   10.060  ?   ?  0.000000 10.05967 
1 1 1    8    8    9 o  173.129   8.2632 24660.54  2318.31 24167.55  3322.97 25128.04  3235.93  169.499   12.179  173.141   11.600 -3.642624 16.81929 
1 1 1    8    8   10 o   50.282   5.9580  2095.19  476.035  1801.24  648.330  2439.05  701.206   45.916   9.0350   53.799   8.3108 -7.882675 12.27602 
1 1 1    8    8   11 o  184.100   8.4827 28026.01  2530.74 29504.51  3626.16 26622.01  3533.64  186.654   12.053  177.047   12.394 9.606659 17.28833 
1 1 1    8    8   12 o   42.532   8.6803  1546.61  578.025  1794.73  1013.75  1427.09  703.607   45.468   13.066   40.628   10.582 4.839844 16.81316 
1 1 1    8    8   13 o   84.363   9.0232  5937.51  1214.45  6956.88  1480.68  3842.22  2122.85   91.046   10.212   65.308   18.948 25.73750 21.52431 
1 1 1    8    8   14 o   74.567   9.2202  4672.77  1090.41   0.0000   0.0000  4672.77  1090.41  ?   ?    74.567   9.2202 0.000000 9.220238 
1 1 1    8    8   15 o   77.097   12.328  5180.36  1488.29  5180.36  1488.29   0.0000   0.0000   77.097   12.328  ?   ?  0.000000 12.32757 
1 1 1    8    8   16 o   41.730   7.8747  1487.57  513.004  1681.67  751.671  1318.32  701.880   43.810   10.684   38.901   10.768 4.908958 15.16851 
1 1 1    8    8   17 o  173.852   6.4762 25000.62  1824.54 24438.86  2491.28 25650.50  2679.56  170.010   9.0754  173.797   9.5507 -3.786972 13.17489 
1 1 1    8    8   18 o  111.969   6.0035 10348.18  1085.36  9526.05  1482.99 11296.48  1592.73  106.354   8.6802  115.939   8.5373 -9.584846 12.17508 
1 1 1    8    9    0 o   23.146   9.3295  197.547  538.567  202.897  617.699  180.589  1099.80   24.518   9.9532   31.207   13.034 -6.688881 16.39936 
1 1 1    8    9    1 o  145.907   7.8500 17450.25  1849.27 16791.77  2438.16 18342.12  2837.56  142.433   10.640  148.518   11.890 -6.084930 15.95535 
1 1 1    8    9    2 o  116.909   7.3068 11207.94  1377.36 10046.43  1748.39 13107.93  2236.16  110.097   9.9056  125.541   11.106 -15.44380 14.88182 
1 1 1    8    9    3 o  174.969   8.4959 25105.17  2408.94 23916.85  3253.82 26546.48  3583.48  169.411   11.928  178.292   12.481 -8.881500 17.26472 
1 1 1    8    9    5 o   21.801   8.9862  122.182  513.174  105.584  1001.60  128.091  597.567   29.232   12.337   23.353   9.6679 5.878710 15.67369 
1 1 1    8    9    6 o   71.411   7.4763  4224.12  852.362  3487.61  1426.67  4632.93  1062.92   63.109   14.283   74.479   8.9883 -11.37035 16.87599 
1 1 1    8    9    7 o  197.987   9.2106 32349.26  2955.14   0.0000   0.0000 32349.26  2955.14  ?   ?   197.987   9.2106 0.000000 9.210556 
1 1 1    8    9    8 o   40.940   10.889  1445.28  734.953  1390.88  822.919  1659.72  1633.78   40.359   11.822   46.730   16.856 -6.371338 20.58881 
1 1 1    8    9    9 o   98.708   10.468  8207.55  1648.86  8207.55  1648.86   0.0000   0.0000   98.708   10.468  ?   ?  0.000000 10.46778 
1 1 1    8    9   10 o   64.685   7.3614  3485.31  757.906  2669.52  1195.71  4033.19  979.899   54.929   13.523   69.226   8.9440 -14.29683 16.21341 
1 1 1    8    9   11 o  126.191   5.3733 12998.81  1098.81 13123.43  1514.42 12860.26  1596.73  126.157   7.4406  124.732   7.9408 1.425133 10.88200 
1 1 1    8    9   14 o   86.920   9.8116  6405.45  1357.84  6354.62  1655.98  6509.75  2372.11   85.525   12.302   83.595   18.040 1.929512 21.83524 
1 1 1    8    9   15 o   54.301   7.3044  2477.14  626.455  2772.89  929.672  2231.15  847.852   56.539   10.534   50.546   10.685 5.992523 15.00484 
1 1 1    8    9   16 o  132.959   5.9455 14575.37  1281.03 13935.74  1727.52 15356.79  1909.41  128.706   8.3273  134.855   8.7853 -6.149017 12.10475 
1 1 1    8    9   17 o   22.186   9.6100 -41.7233  637.079 -653.9736  1366.89  128.185  720.073   28.858   13.169   24.971   10.495 3.887587 16.83921 
1 1 1    8    9   18 o   82.688   8.4199  5770.94  1112.51  5118.52  1935.53  6092.83  1359.52   73.836   16.582   84.242   10.164 -10.40579 19.44893 
1 1 1    8   10    0 o   68.678   5.6932  3868.83  627.907  3809.54  874.427  3931.95  902.214   67.719   8.1307   68.787   8.2588 -1.067863 11.58949 
1 1 1    8   10    1 o   95.512   5.3917  7453.57  831.118  7388.81  1162.77  7521.21  1188.41   94.700   7.6419   95.529   7.7433 -0.8287201 10.87921 
1 1 1    8   10    2 o  278.677   8.5231 63794.03  3849.06 63770.71  5439.74 63817.41  5447.05  276.702   12.131  276.796   12.144 -0.9371948E-01 17.16498 
1 1 1    8   10    3 o  217.723   7.0339 38790.11  2481.74 37641.02  3495.67 39957.85  3523.93  213.359   10.110  219.924   9.8878 -6.564316 14.14163 
1 1 1    8   10    4 o  110.915   5.2805 10025.94  949.110  9962.42  1311.10 10095.88  1375.71  110.018   7.3969  110.679   7.7185 -0.6615067 10.69065 
1 1 1    8   10    5 o   85.274   9.2054  6065.62  1251.90   0.0000   0.0000  6065.62  1251.90  ?   ?    85.274   9.2054 0.000000 9.205389 
1 1 1    8   10    6 o  140.682   6.6040 16197.74  1505.58 17549.46  1780.18 12801.74  2821.65  146.025   7.5486  122.014   14.558 24.01089 16.39856 
1 1 1    8   10    7 o  141.241   7.5851 16446.79  1729.76 16942.83  2538.72 16016.97  2363.20  141.982   11.123  138.241   10.630 3.740250 15.38573 
1 1 1    8   10    8 o   75.748   9.7277  4844.90  1166.50   0.0000   0.0000  4844.90  1166.50  ?   ?    75.748   9.7277 0.000000 9.727725 
1 1 1    8   10    9 o  125.532   14.062 13624.30  2811.37   0.0000   0.0000 13624.30  2811.37  ?   ?   125.532   14.062 0.000000 14.06155 
1 1 1    8   10   10 o  103.075   10.984  8955.69  1806.49  8955.69  1806.49   0.0000   0.0000  103.075   10.984  ?   ?  0.000000 10.98420 
1 1 1    8   10   11 o   40.516   16.366  753.889  1661.29  753.889  1661.29   0.0000   0.0000   40.516   16.366  ?   ?  0.000000 16.36649 
1 1 1    8   10   12 o   54.541   15.044  2654.85  1372.77  3713.18  1556.39 -1053.4520  2913.35   64.362   15.170   42.577   19.350 21.78462 24.58745 
1 1 1    8   10   13 o   26.180   9.5117  482.040  521.588  510.899  871.788  465.951  650.949   30.570   12.017   27.534   10.502 3.035839 15.95950 
1 1 1    8   10   14 o  155.528   6.3922 19904.02  1611.07 19287.22  2226.94 20581.32  2333.60  151.665   9.1029  156.609   9.2359 -4.943451 12.96785 
1 1 1    8   10   15 o  149.637   6.6457 18549.43  1611.52 18225.12  2030.48 19101.39  2648.97  147.046   8.5580  148.645   11.076 -1.599121 13.99734 
1 1 1    8   10   16 o   43.930   12.945  1729.90  984.016   0.0000   0.0000  1729.90  984.016  ?   ?    43.930   12.945 0.000000 12.94495 
1 1 1    8   10   17 o  115.723   7.2041 11149.31  1344.30 11738.31  2284.77 10837.45  1662.53  115.844   12.361  113.170   9.1434 2.674377 15.37555 
1 1 1    8   11    0 o  152.684   5.7997 19017.29  1435.02 19439.77  2039.08 18602.72  2019.91  153.640   8.2196  150.254   8.3282 3.386124 11.70131 
1 1 1    8   11    1 o   69.837   6.5594  4020.92  733.641  4118.13  959.168  3883.89  1138.87   70.258   8.6043   67.662   10.746 2.596443 13.76620 
1 1 1    8   11    2 f  167.447   6.8317 22942.80  1853.81 21859.08  2302.48 24939.97  3125.67  162.708   8.7647  172.822   11.221 -10.11377 14.23863 
1 1 1    8   11    3 o  115.239   7.4091 10932.88  1376.30 11444.12  2161.51 10584.28  1784.88  116.616   11.591  112.691   9.8734 3.924904 15.22643 
1 1 1    8   11    4 o  236.832   10.767 46679.65  4132.39 40389.68  5892.85 52765.66  5796.52  215.557   17.008  248.837   14.437 -33.28078 22.30886 
1 1 1    8   11    5 o  130.286   7.7028 14008.18  1619.08 12936.85  2437.40 14854.22  2166.00  123.438   12.351  133.324   10.100 -9.885361 15.95473 
1 1 1    8   11    6 o   86.918   9.3942  6338.65  1302.14   0.0000   0.0000  6338.65  1302.14  ?   ?    86.918   9.3942 0.000000 9.394160 
1 1 1    8   11    7 o  167.540   7.0755 23073.62  1921.01 24041.46  2272.98 20654.06  3593.85  170.590   8.2221  154.447   14.530 16.14371 16.69492 
1 1 1    8   11    8 o  118.836   5.6638 11539.87  1090.71 11166.96  1450.62 12024.90  1654.39  116.229   7.7460  120.379   8.5360 -4.150505 11.52670 
1 1 1    8   11    9 o  136.064   18.648 16460.13  4003.54   0.0000   0.0000 16460.13  4003.54  ?   ?   136.064   18.648 0.000000 18.64772 
1 1 1    8   11   10 f  310.091   21.980 87717.95 10973.63   0.0000   0.0000 87717.95 10973.63  ?   ?   310.091   21.980 0.000000 21.97999 
1 1 1    8   11   11 f   64.372   10.193  3547.19  1027.87  3547.19  1027.87   0.0000   0.0000   64.372   10.193  ?   ?  0.000000 10.19289 
1 1 1    8   11   12 o   36.702   13.439  993.307  1044.14  993.307  1044.14   0.0000   0.0000   36.702   13.439  ?   ?  0.000000 13.43893 
1 1 1    8   11   13 o  155.994   6.4700 20048.86  1635.57 19889.21  2254.24 20226.33  2376.72  153.903   9.0787  154.943   9.5116 -1.040283 13.14892 
1 1 1    8   11   14 o   35.340   11.567  1063.61  763.485  1096.82  1532.88  1052.65  880.469   40.311   15.907   35.791   12.422 4.520386 20.18279 
1 1 1    8   11   15 o   42.486   11.409  1606.62  802.136  1879.35  1516.41  1500.66  945.200   46.524   16.293   41.260   12.801 5.263809 20.72075 
1 1 1    8   11   16 o   31.718   11.791  712.274  809.027  998.680  1449.58  582.701  975.006   39.335   15.486   32.070   12.677 7.264881 20.01266 
1 1 1    8   12    0 o   50.638   17.986  2013.63  1853.23  2013.63  1853.23   0.0000   0.0000   50.638   17.986  ?   ?  0.000000 17.98632 
1 1 1    8   12    1 o  154.382   13.480 20259.74  3338.62 20259.74  3338.62   0.0000   0.0000  154.382   13.480  ?   ?  0.000000 13.48007 
1 1 1    8   12    2 o   64.058   9.6380  3471.07  969.505  2512.43  1729.85  3910.10  1170.64   53.938   17.394   67.653   11.060 -13.71494 20.61264 
1 1 1    8   12    3 o  219.000   10.249 39940.00  3637.46 35251.62  5218.00 44372.04  5073.35  201.258   16.135  227.993   13.796 -26.73534 21.22898 
1 1 1    8   12    4 o  182.298   7.3215 27336.43  2162.89 26036.69  3611.99 28063.02  2700.60  174.812   12.840  183.975   9.0583 -9.162247 15.71370 
1 1 1    8   12    5 o   65.923   9.4367  3678.01  979.352   0.0000   0.0000  3678.01  979.352  ?   ?    65.923   9.4367 0.000000 9.436675 
1 1 1    8   12    6 o  154.453   9.5000 19864.34  2366.28 18774.96  2868.62 22183.91  4185.88  148.964   11.985  159.134   16.470 -10.17004 20.36917 
1 1 1    8   12    7 o   71.876   12.084  4437.89  1357.56  4287.97  1485.06  5200.21  3348.76   70.152   13.554   74.716   24.213 -4.563522 27.74805 
1 1 1    8   12    8 o  257.292   12.735 55741.11  5309.80 57633.91  6962.17 53109.39  8209.39  257.657   16.766  242.688   21.083 14.96860 26.93691 
1 1 1    8   12    9 o   54.337   12.824  2599.88  1110.99   0.0000   0.0000  2599.88  1110.99  ?   ?    54.337   12.824 0.000000 12.82361 
1 1 1    8   12   10 o  147.155   9.9104 18247.54  2349.56   0.0000   0.0000 18247.54  2349.56  ?   ?   147.155   9.9104 0.000000 9.910384 
1 1 1    8   12   11 o   64.965   10.654  3644.20  1082.74   0.0000   0.0000  3644.20  1082.74  ?   ?    64.965   10.654 0.000000 10.65404 
1 1 1    8   12   12 f  149.984   13.182 19731.36  3171.38 19731.36  3171.38   0.0000   0.0000  149.984   13.182  ?   ?  0.000000 13.18188 
1 1 1    8   12   14 o   26.761   10.798  319.827  722.350   43.427  1215.85  470.608  898.017   30.775   13.303   30.275   12.102 0.4999790 17.98414 
1 1 1    8   13    0 o  156.437   7.1431 20103.07  1810.86 20644.43  2153.50 18796.20  3345.96  157.890   8.4472  147.794   14.143 10.09619 16.47366 
1 1 1    8   13    1 o   89.783   6.2482  6633.96  903.430  6214.18  1249.20  7094.27  1308.12   86.138   9.0862   92.163   8.8681 -6.024147 12.69656 
1 1 1    8   13    2 o   37.751   10.178  1228.61  636.865  999.160  929.572  1431.58  874.293   36.199   12.751   40.870   12.240 -4.670094 17.67552 
1 1 1    8   13    3 o   84.816   10.799  6100.71  1450.63  6471.48  1588.09  4232.81  3564.50   87.130   11.531   68.854   24.888 18.27593 27.42965 
1 1 1    8   13    4 o   95.586   11.090  7723.25  1685.91  7822.43  1833.18  7179.31  4293.04   95.849   12.070   85.414   27.387 10.43567 29.92874 
1 1 1    8   13    5 o   97.431   11.242  8015.81  1742.42  7593.06  1949.85  9691.71  3882.20   94.108   13.144  100.954   24.069 -6.845909 27.42453 
1 1 1    8   13    6 o  158.697   6.6789 20625.71  1717.64 20053.98  2317.93 21322.00  2558.01  155.472   9.2417  160.050   9.9113 -4.578659 13.55152 
1 1 1    8   13    7 o   29.519   13.011 -247.8484  1212.76   0.0000   0.0000 -247.8484  1212.76  ?   ?    29.519   13.011 0.000000 13.01128 
1 1 1    8   13    8 o  137.961   6.3350 15638.19  1416.31 15016.83  1887.30 16439.24  2142.88  134.100   8.7323  139.954   9.5047 -5.853821 12.90710 
1 1 1    8   13    9 o  107.379   6.5089  9524.42  1127.28  9026.43  1520.98 10131.37  1679.16  103.560   9.1574  109.583   9.5511 -6.023087 13.23189 
1 1 1    8   13   10 o   97.704   8.0331  7982.63  1260.62  8525.72  2117.23  7684.36  1569.06   98.261   13.666   94.881   10.374 3.380737 17.15757 
1 1 1    8   13   11 o  135.522   7.9463 15408.33  1737.50 16704.68  2664.04 14448.68  2292.10  138.173   12.017  129.182   11.056 8.990494 16.32916 
1 1 1    8   13   12 o   44.896   13.680  1831.01  1085.12   0.0000   0.0000  1831.01  1085.12  ?   ?    44.896   13.680 0.000000 13.67970 
1 1 1    8   13   13 o  105.354   12.763  9782.80  2134.56 11024.11  2400.71  5097.18  4664.28  111.331   13.589   69.477   27.643 41.85475 30.80198 
1 1 1    8   14    0 o   70.565   10.820  4236.76  1197.78  4265.90  1337.82  4119.00  2689.03   70.396   12.167   67.403   21.682 2.992607 24.86246 
1 1 1    8   14    1 o   67.777   12.596  3971.42  1332.54  3971.42  1332.54   0.0000   0.0000   67.777   12.596  ?   ?  0.000000 12.59594 
1 1 1    8   14    2 o   23.089   11.147 -1901.9010  1256.87 -1543.2360  1317.65 -5522.7490  4186.58   25.141   11.940   42.037   20.307 -16.89577 23.55750 
1 1 1    8   14    4 o  229.467   8.4131 43432.60  3128.46 48047.26  3912.44 35250.48  5209.68  240.450   10.041  201.537   16.085 38.91235 18.96203 
1 1 1    8   14    5 o  127.633   7.0043 13430.97  1443.18 12988.87  1937.65 13981.78  2162.80  124.539   9.6770  128.898   10.444 -4.359818 14.23792 
1 1 1    8   14    6 o   57.210   9.7225  2808.76  869.124  2642.13  1208.40  2987.34  1250.96   54.305   13.725   57.798   13.585 -3.492973 19.31157 
1 1 1    8   14    7 o  144.860   8.6129 17531.07  2012.76 17239.85  3089.10 17745.92  2653.30  140.453   13.748  144.105   11.456 -3.652039 17.89598 
1 1 1    8   14    8 o   41.321   16.424  1023.49  1645.08  1023.49  1645.08   0.0000   0.0000   41.321   16.424  ?   ?  0.000000 16.42404 
1 1 1    8   14    9 o   27.587   11.337  279.880  813.788  317.677  1749.93  269.451  919.233   37.530   16.088   28.828   11.967 8.701323 20.05112 
1 1 1    8   14   10 o  130.372   6.3600 14080.14  1343.69 13816.68  1802.13 14409.98  2016.42  127.636   8.7659  129.748   9.6593 -2.111977 13.04387 
1 1 1    8   14   11 o   33.700   14.048  407.849  1274.33  661.810  1325.88 -2668.9519  4614.99   35.918   14.582   47.073   22.353 -11.15421 26.68855 
1 1 1    8   15    0 o  284.883   8.2630 66848.22  3814.72 67953.18  5312.44 65671.96  5481.16  285.061   11.500  279.779   12.089 5.282166 16.68543 
1 1 1    8   15    1 o   51.449   17.233  2240.19  1691.63   0.0000   0.0000  2240.19  1691.63  ?   ?    51.449   17.233 0.000000 17.23285 
1 1 1    8   15    2 o   26.534   11.908 -414.7141  1063.63 -1670.3420  2282.04 -66.2421  1202.20   35.252   16.413   30.413   13.187 4.838663 21.05490 
1 1 1    8   15    3 f  151.348   7.0240 18870.38  1722.73 17677.01  2314.18 20353.75  2580.08  145.007   9.9074  155.417   10.303 -10.41026 14.29339 
1 1 1    8   15    4 o   39.142   13.814  1211.57  1091.41  1235.51  2174.14  1203.51  1261.94   46.228   18.706   40.125   14.762 6.102264 23.82886 
1 1 1    8   15    5 f   85.112   16.725  6632.90  2224.59  6632.90  2224.59   0.0000   0.0000   85.112   16.725  ?   ?  0.000000 16.72527 
1 1 1    8   15    6 o   92.029   9.5156  7175.11  1398.63  6494.38  2383.28  7532.70  1727.35   82.988   18.221   93.327   11.677 -10.33883 21.64120 
1 1 1    8   15    7 o   61.500   9.1381  3246.47  883.035  3105.15  1281.43  3374.26  1218.55   58.281   13.784   61.277   12.689 -2.995785 18.73527 
1 1 1    8   15    8 o  115.829   10.088 11550.19  1874.64   0.0000   0.0000 11550.19  1874.64  ?   ?   115.829   10.088 0.000000 10.08794 
1 1 1    8   15    9 o   38.874   15.020  1050.15  1343.19  1312.69  1398.32 -2083.4919  4830.96   41.282   15.471   49.053   23.167 -7.771164 27.85790 
1 1 1    8   15   10 o  115.456   12.302 11673.22  2266.28  9703.42  2417.75 25933.03  6505.16  103.457   14.847  153.887   27.074 -50.43060 30.87756 
1 1 1    8   16    0 o  122.065   6.8747 12309.83  1354.35 11285.92  1830.14 13549.41  2013.67  115.688   9.8560  126.817   9.8762 -11.12978 13.95283 
1 1 1    8   16    1 o   99.008   11.725  8424.52  1844.60   0.0000   0.0000  8424.52  1844.60  ?   ?    99.008   11.725 0.000000 11.72453 
1 1 1    8   16    2 o  102.073   11.679  8948.08  1897.13   0.0000   0.0000  8948.08  1897.13  ?   ?   102.073   11.679 0.000000 11.67938 
1 1 1    8   16    3 o   65.756   14.980  3931.79  1560.60   0.0000   0.0000  3931.79  1560.60  ?   ?    65.756   14.980 0.000000 14.97985 
1 1 1    8   16    4 o  157.298   12.444 21504.88  3146.22   0.0000   0.0000 21504.88  3146.22  ?   ?   157.298   12.444 0.000000 12.44425 
1 1 1    8   16    5 o   43.682   12.138  1716.97  890.097  1566.90  1303.27  1848.16  1218.56   42.870   15.099   45.298   14.598 -2.428631 21.00175 
1 1 1    8   16    6 o   32.083   13.936   59.100  1347.12   59.100  1347.12   0.0000   0.0000   32.083   13.936  ?   ?  0.000000 13.93555 
1 1 1    8   16    7 o   45.737   16.558  1756.39  1578.58  1756.39  1578.58   0.0000   0.0000   45.737   16.558  ?   ?  0.000000 16.55801 
1 1 1    8   16    8 o  130.460   12.614 14923.94  2633.51 12734.36  2817.25 30086.46  7413.64  118.631   14.989  162.787   29.175 -44.15617 32.80000 
1 1 1    8   17    0 o   33.436   13.664  485.590  1173.82   60.425  2553.41  599.515  1321.76   42.841   18.882   35.668   14.529 7.172188 23.82455 
1 1 1    8   17    1 o   50.729   13.663  2347.46  1148.30  1584.75  2452.45  2561.63  1299.56   48.677   19.805   52.710   14.674 -4.032738 24.64883 
1 1 1    8   17    2 o   83.202   11.781  6099.10  1544.10  6099.10  1544.10   0.0000   0.0000   83.202   11.781  ?   ?  0.000000 11.78138 
1 1 1    8   17    3 o   85.518   14.130  6657.93  1889.79  6601.13  1998.73  7136.79  5803.39   84.472   15.158   75.024   30.489 9.447243 34.04920 
1 1 1    8   17    6 o  117.275   9.5183 11685.84  1793.32 20011.69  3233.11  7985.99  2155.25  150.463   13.400   93.861   14.648 56.60238 19.85252 
1 1 1    8   18    0 o   46.768   15.513  1931.02  1371.52  2208.66  1434.56 -1021.0680  4677.80   49.439   15.829   51.397   23.782 -1.957523 28.56815 
1 1 1    8   18    1 o   51.436   16.418  2411.01  1544.12  2680.93  1618.84 -312.2244  5142.00   53.863   16.760   55.106   25.293 -1.242775 30.34221 
1 1 1    8   18    2 o   93.311   14.682  7851.95  2146.71  7584.67  2239.48 10878.83  7536.47   91.007   15.756   88.342   35.141 2.664291 38.51141 
1 1 1    8   18    3 o   40.051   16.375  838.171  1686.73 -24.0903  1720.29 22296.54  8581.83   35.593   15.598  122.134   38.675 -86.54104 41.70215 
1 1 1    9  -19    0 o  168.634   7.7413 23731.80  2115.50 27362.15  4016.35 22337.89  2488.71  174.628   14.319  162.171   9.5115 12.45660 17.18979 
1 1 1    9  -19    1 o   94.969   6.6108  7495.60  1011.05  5957.10  1396.13  9192.25  1466.13   82.950   10.631  104.273   8.7576 -21.32249 13.77344 
1 1 1    9  -19    2 f   63.808   9.1405  3487.87  918.145  3572.99  1030.35  3159.67  2023.21   64.168   10.254   57.551   18.829 6.616749 21.44032 
1 1 1    9  -19    3 f   30.447   10.529  729.971  632.287  1055.47  739.910 -151.1775  1217.40   35.302   11.375   29.682   13.062 5.620262 17.32043 
1 1 1    9  -19    4 o   99.135   6.7162  8155.67  1072.60  9776.30  1558.02  6695.55  1478.85  107.601   9.0182   88.239   10.551 19.36199 13.88012 
1 1 1    9  -19    5 o   80.609   13.882  5817.56  1747.96  2870.79  4206.09  6432.73  1921.77   61.190   25.516   84.467   14.566 -23.27778 29.38116 
1 1 1    9  -19    6 o  154.952   7.7249 19936.29  1939.76 26779.09  4803.93 18603.29  2120.29  170.562   17.635  148.900   8.8265 21.66208 19.72054 
1 1 1    9  -19    7 o   68.204   6.7728  3875.10  738.673  2708.65  836.875  7988.63  1571.58   56.088   9.5495   96.810   10.169 -40.72211 13.95030 
1 1 1    9  -18    0 o   21.244   8.5209  202.908  446.852  264.269  636.289  143.195  627.688   24.870   10.100   23.554   9.8427 1.315584 14.10272 
1 1 1    9  -18    1 o   30.213   10.706  711.027  656.276  711.027  656.276   0.0000   0.0000   30.213   10.706  ?   ?  0.000000 10.70638 
1 1 1    9  -18    2 o   42.927   8.7728  1606.27  589.671  1770.93  757.118  1352.39  940.122   44.573   10.631   39.346   12.834 5.226631 16.66487 
1 1 1    9  -18    3 o  131.923   6.2083 14387.24  1327.23 14039.94  2086.05 14623.44  1720.35  127.881   10.150  131.870   8.0894 -3.989586 12.97896 
1 1 1    9  -18    4 o  154.190   12.115 20809.34  3002.70   0.0000   0.0000 20809.34  3002.70  ?   ?   154.190   12.115 0.000000 12.11463 
1 1 1    9  -18    5 o   72.368   5.7325  4339.04  666.772  3943.20  930.146  4757.45  956.314   68.019   8.6328   75.051   7.9857 -7.031609 11.75994 
1 1 1    9  -18    6 o   90.330   6.8019  6796.40  988.367  7038.51  1240.27  6375.10  1636.06   91.258   8.4838   84.971   12.234 6.286858 14.88796 
1 1 1    9  -18    7 o   44.364   7.8637  1685.48  544.644  1851.16  615.674  1089.18  1168.03   46.354   8.5096   38.115   14.168 8.239079 16.52721 
1 1 1    9  -18    8 o  115.857   5.6036 11023.63  1052.07 11420.13  1603.92 10724.22  1393.80  116.609   8.5473  113.390   7.6296 3.218605 11.45723 
1 1 1    9  -18    9 o   25.129   10.784   9.7119  787.821 -1814.7080  2765.92  170.794  821.864   38.467   17.964   26.916   11.256 11.55085 21.19927 
1 1 1    9  -17    0 o  134.498   7.3470 15021.66  1595.29 14855.34  2144.37 15227.81  2387.28  132.355   10.073  133.355   11.149 -1.000443 15.02581 
1 1 1    9  -17    1 o   57.163   5.9934  2712.67  546.929  3070.74  793.807  2389.09  754.627   60.221   8.3596   52.757   9.1589 7.464161 12.40034 
1 1 1    9  -17    2 o  233.611   8.4514 45410.72  3199.47 49723.13  5495.66 43199.70  3935.10  238.378   14.292  226.034   10.743 12.34363 17.87981 
1 1 1    9  -17    4 o  163.243   5.7439 21846.85  1519.49 20276.42  2160.63 23383.60  2137.33  155.933   8.5835  168.040   7.8488 -12.10689 11.63097 
1 1 1    9  -17    5 o   76.173   6.8173  4814.27  832.638  5055.83  1027.34  4351.82  1421.45   77.651   8.2923   70.306   12.953 7.345238 15.38036 
1 1 1    9  -17    6 o   99.246   5.5903  8093.32  895.430  7643.84  1348.51  8447.79  1197.55   95.460   8.8168  100.894   7.3755 -5.434029 11.49501 
1 1 1    9  -17    7 o  153.153   17.423 21253.90  4247.28 21253.90  4247.28   0.0000   0.0000  153.153   17.423  ?   ?  0.000000 17.42327 
1 1 1    9  -17    8 o   93.727   9.1564  7405.01  1372.97  9466.00  3366.72  6993.88  1503.68   98.363   21.703   90.544   10.439 7.818871 24.08326 
1 1 1    9  -17    9 o  186.586   12.976 30265.59  3899.10   0.0000   0.0000 30265.59  3899.10  ?   ?   186.586   12.976 0.000000 12.97599 
1 1 1    9  -16    0 o   77.385   7.2149  4983.59  894.344   0.0000   0.0000  4983.59  894.344  ?   ?    77.385   7.2149 0.000000 7.214857 
1 1 1    9  -16    1 o  196.398   6.5669 31712.41  2090.03 31607.16  2951.28 31818.29  2960.25  194.627   9.3573  195.278   9.3544 -0.6506653 13.23121 
1 1 1    9  -16    2 o  140.064   7.8611 16262.12  1777.09 14280.68  2627.77 17932.07  2412.39  128.874   12.750  145.968   10.264 -17.09364 16.36761 
1 1 1    9  -16    3 o  149.735   7.6250 18545.37  1844.08   0.0000   0.0000 18545.37  1844.08  ?   ?   149.735   7.6250 0.000000 7.625004 
1 1 1    9  -16    4 o  119.982   6.8432 11872.52  1325.03 13152.24  1837.11 10484.97  1912.94  125.481   9.0962  111.297   10.740 14.18381 14.07409 
1 1 1    9  -16    5 o  113.072   5.3571 10453.47  981.609 10563.35  1419.15 10352.67  1359.20  112.843   7.8087  111.792   7.5468 1.050758 10.85955 
1 1 1    9  -16    6 o  120.281   5.4387 11833.81  1060.10 11986.03  1635.85 11723.60  1391.93  119.973   8.4684  119.077   7.2478 0.8964081 11.14650 
1 1 1    9  -16    8 o  106.521   8.0977  9437.34  1387.36  9570.68  2398.43  9370.29  1700.78  104.394   14.575  105.402   10.080 -1.009026 17.72117 
1 1 1    9  -16    9 o  214.010   13.717 39377.99  4732.06 39377.99  4732.06   0.0000   0.0000  214.010   13.717  ?   ?  0.000000 13.71679 
1 1 1    9  -15    0 o   49.823   9.2763  2117.31  721.400  2117.31  721.400   0.0000   0.0000   49.823   9.2763  ?   ?  0.000000 9.276347 
1 1 1    9  -15    2 o   49.163   11.455  2097.19  895.705   0.0000   0.0000  2097.19  895.705  ?   ?    49.163   11.455 0.000000 11.45516 
1 1 1    9  -15    3 o   23.882   10.222  -7.0330  704.397   0.0000   0.0000  -7.0330  704.397  ?   ?    23.882   10.222 0.000000 10.22171 
1 1 1    9  -15    5 o   56.131   10.647  2698.28  933.076   0.0000   0.0000  2698.28  933.076  ?   ?    56.131   10.647 0.000000 10.64746 
1 1 1    9  -15    6 o  180.698   12.077 27424.56  3516.17   0.0000   0.0000 27424.56  3516.17  ?   ?   180.698   12.077 0.000000 12.07723 
1 1 1    9  -15    7 o  148.341   5.8211 17968.95  1399.34 10557.85  1763.11 30583.55  2300.25  112.526   9.7656  193.084   7.3514 -80.55810 12.22336 
1 1 1    9  -14    0 o  164.715   8.0027 22401.23  2136.11 19873.03  3044.11 24853.81  2998.24  152.724   12.407  171.873   10.820 -19.14876 16.46223 
1 1 1    9  -14    1 o  100.162   6.0946  8247.22  984.552  8247.22  984.552   0.0000   0.0000  100.162   6.0946  ?   ?  0.000000 6.094645 
1 1 1    9  -14    3 o  129.226   9.9315 13980.37  2063.89   0.0000   0.0000 13980.37  2063.89  ?   ?   129.226   9.9315 0.000000 9.931529 
1 1 1    9  -14    4 o  114.848   9.4120 11010.95  1736.31   0.0000   0.0000 11010.95  1736.31  ?   ?   114.848   9.4120 0.000000 9.411964 
1 1 1    9  -14    6 o  128.396   5.5545 13455.77  1155.73 16980.48  1983.73 11644.65  1421.99  143.271   8.5837  118.883   7.4181 24.38753 11.34496 
1 1 1    9  -14    7 o   44.119   5.6849  1614.05  396.988  1941.07  520.281  1158.33  614.183   48.232   6.8489   36.804   10.026 11.42764 12.14187 
1 1 1    9  -13    0 o  144.044   7.4082 17120.10  1723.43   0.0000   0.0000 17120.10  1723.43  ?   ?   144.044   7.4082 0.000000 7.408250 
1 1 1    9  -13    1 o   42.983   10.702  1603.43  742.602   0.0000   0.0000  1603.43  742.602  ?   ?    42.983   10.702 0.000000 10.70232 
1 1 1    9  -13    2 o   70.240   7.5489  4103.47  845.777  4103.47  845.777   0.0000   0.0000   70.240   7.5489  ?   ?  0.000000 7.548876 
1 1 1    9  -13    3 o   45.415   7.2982  1735.55  518.933  1735.55  518.933   0.0000   0.0000   45.415   7.2982  ?   ?  0.000000 7.298245 
1 1 1    9  -13    4 o  110.135   6.4931  9971.18  1153.75  8108.99  1656.95 11723.82  1607.47   98.076   10.594  118.905   8.3963 -20.82871 13.51748 
1 1 1    9  -13    5 o  119.950   5.3181 11745.24  1033.75 12854.11  1765.26 11166.48  1275.31  124.390   8.8143  116.497   6.7847 7.892982 11.12312 
1 1 1    9  -13    6 o  118.799   6.3348 11589.11  1215.15 11533.29  1690.92 11648.72  1747.43  117.749   8.9280  118.249   9.1912 -0.4999008 12.81358 
1 1 1    9  -12    0 o  144.366   5.8584 17025.00  1370.56 16375.00  2354.22 17358.24  1685.67  139.993   10.453  145.484   7.1499 -5.491180 12.66415 
1 1 1    9  -12    1 f   77.775   5.9275  4969.08  741.463  6556.14  1021.15  3199.17  1078.37   89.155   7.1274   61.040   11.319 28.11508 13.37572 
1 1 1    9  -12    2 o   71.337   5.5474  4176.60  636.253   0.0000   0.0000  4176.60  636.253  ?   ?    71.337   5.5474 0.000000 5.547400 
1 1 1    9  -12    3 o   47.284   5.9780  1854.23  447.828   0.0000   0.0000  1854.23  447.828  ?   ?    47.284   5.9780 0.000000 5.978036 
1 1 1    9  -12    5 o   18.842   6.2584  274.972  223.201  274.972  223.201   0.0000   0.0000   18.842   6.2584  ?   ?  0.000000 6.258448 
1 1 1    9  -12    6 o   21.774   6.3561  394.782  238.230  394.782  238.230   0.0000   0.0000   21.774   6.3561  ?   ?  0.000000 6.356069 
1 1 1    9  -11    0 o  153.660   7.2058 19348.20  1794.31 17946.38  2501.87 20832.91  2574.77  146.684   10.596  158.298   10.090 -11.61403 14.63157 
1 1 1    9  -11    1 o  201.685   8.9439 33519.57  2923.18   0.0000   0.0000 33519.57  2923.18  ?   ?   201.685   8.9439 0.000000 8.943887 
1 1 1    9  -11    2 o   92.105   3.7846  6894.32  564.890  6172.90  787.574  7658.68  810.676   86.818   5.6282   96.814   5.1860 -9.995926 7.653179 
1 1 1    9  -11    3 o  165.162   11.007 22745.54  2929.23   0.0000   0.0000 22745.54  2929.23  ?   ?   165.162   11.007 0.000000 11.00736 
1 1 1    9  -11    4 o   59.167   8.0122  2923.64  748.457   0.0000   0.0000  2923.64  748.457  ?   ?    59.167   8.0122 0.000000 8.012153 
1 1 1    9  -11    5 o  152.953   10.401 19451.57  2562.76 19451.57  2562.76   0.0000   0.0000  152.953   10.401  ?   ?  0.000000 10.40115 
1 1 1    9  -11   20 o   76.557   10.170  4967.70  1230.54  4967.70  1230.54   0.0000   0.0000   76.557   10.170  ?   ?  0.000000 10.17038 
1 1 1    9  -10    0 o  183.703   8.3236 27697.07  2477.92 27697.07  2477.92   0.0000   0.0000  183.703   8.3236  ?   ?  0.000000 8.323642 
1 1 1    9  -10    1 o  102.060   4.1853  8466.68  692.213  8244.44  970.258  8697.05  987.854  100.370   5.9926  103.106   5.9373 -2.736771 8.435822 
1 1 1    9  -10    2 o   69.138   3.9682  3896.73  442.735  4220.40  546.067  3275.81  756.340   71.876   4.7143   62.821   7.5828 9.054893 8.928780 
1 1 1    9  -10    3 o  146.382   7.0394 17515.27  1669.86 17449.27  2369.72 17580.37  2353.45  145.091   10.142  145.673   10.031 -0.5820465 14.26465 
1 1 1    9  -10    4 o   77.660   4.4899  4920.66  562.648  5737.73  959.200  4492.05  694.721   83.468   7.1607   74.005   5.8403 9.463333 9.240437 
1 1 1    9  -10    5 o  121.113   9.1583 12132.75  1784.19   0.0000   0.0000 12132.75  1784.19  ?   ?   121.113   9.1583 0.000000 9.158292 
1 1 1    9  -10   19 o   78.697   5.9056  5106.41  747.653  4811.82  1165.03  5312.68  974.879   75.255   9.7846   79.829   7.6288 -4.573387 12.40712 
1 1 1    9  -10   21 o   53.776   7.3018  2421.40  619.868  642.751  1280.07  2966.23  708.474   36.066   14.437   59.565   7.5064 -23.49900 16.27224 
1 1 1    9   -9    0 o  139.888   4.9148 15913.54  1114.14 15615.46  1567.96 16217.52  1583.42  138.135   7.0276  140.965   6.9315 -2.829559 9.870850 
1 1 1    9   -9    1 o  132.644   6.8471 14391.76  1466.80   0.0000   0.0000 14391.76  1466.80  ?   ?   132.644   6.8471 0.000000 6.847142 
1 1 1    9   -9    3 o   92.790   3.8606  6991.63  580.518  6617.78  810.999  7384.46  831.331   89.997   5.5884   95.108   5.4163 -5.111679 7.782432 
1 1 1    9   -9    4 o  162.054   7.8561 21475.80  2063.12 25050.00  2907.35 17850.29  2928.15  174.142   10.349  146.233   12.476 27.90892 16.20935 
1 1 1    9   -9   17 o  123.420   6.5230 12504.21  1300.02 12964.58  1904.63 12102.66  1778.81  124.792   9.4893  120.658   9.1659 4.133636 13.19319 
1 1 1    9   -9   18 o  101.261   8.4071  8512.76  1367.11   0.0000   0.0000  8512.76  1367.11  ?   ?   101.261   8.4071 0.000000 8.407147 
1 1 1    9   -9   20 o   56.241   12.702  2804.14  1130.32  2804.14  1130.32   0.0000   0.0000   56.241   12.702  ?   ?  0.000000 12.70208 
1 1 1    9   -9   21 o   45.742   15.843  1701.95  1431.92   0.0000   0.0000  1701.95  1431.92  ?   ?    45.742   15.843 0.000000 15.84332 
1 1 1    9   -8    0 o  196.659   8.5795 31619.40  2734.23 33028.34  3876.91 30225.09  3856.73  199.790   12.031  190.923   12.535 8.867462 17.37412 
1 1 1    9   -8    1 o  285.795   9.7954 66943.20  4536.63 78360.89  7857.11 61233.13  5556.41  306.002   15.899  272.326   12.591 33.67554 20.28095 
1 1 1    9   -8    2 o  108.989   6.0576  9696.49  1065.67  9121.49  1514.93 10259.73  1499.37  105.226   8.9698  111.760   8.3388 -6.534866 12.24715 
1 1 1    9   -8    3 o   87.765   4.5676  6273.80  647.387  5613.29  1112.64  6611.87  796.001   82.458   8.4458   90.005   5.4836 -7.546524 10.06981 
1 1 1    9   -8    4 o  295.300   12.556 72044.86  6008.45 64569.99  8513.30 79463.58  8481.26  275.466   19.191  307.187   17.105 -31.72125 25.70754 
1 1 1    9   -8    5 o  134.321   9.5866 14865.61  2073.00   0.0000   0.0000 14865.61  2073.00  ?   ?   134.321   9.5866 0.000000 9.586552 
1 1 1    9   -8   15 o   58.979   7.0302  2885.02  658.679   0.0000   0.0000  2885.02  658.679  ?   ?    58.979   7.0302 0.000000 7.030155 
1 1 1    9   -8   16 f   19.141   7.1998  220.160  303.385   0.0000   0.0000  220.160  303.385  ?   ?    19.141   7.1998 0.000000 7.199832 
1 1 1    9   -8   17 o  123.863   7.2308 12609.99  1445.07 10174.57  2120.91 14720.21  1974.24  109.759   12.127  133.297   9.1958 -23.53864 15.21904 
1 1 1    9   -8   19 o  149.302   10.957 18735.86  2632.50 18735.86  2632.50   0.0000   0.0000  149.302   10.957  ?   ?  0.000000 10.95701 
1 1 1    9   -8   20 o  101.992   5.3893  8538.44  887.587  8518.57  1151.92  8567.48  1392.50  101.411   7.0533  101.184   8.5729 0.2273636 11.10156 
1 1 1    9   -8   21 o  135.752   7.2852 15213.58  1596.82 15583.49  2421.26 14928.84  2124.27  135.767   11.102  133.438   9.8942 2.328613 14.87120 
1 1 1    9   -7    0 o  422.807   11.875 146889.91  8136.08 142213.59 11502.57 151571.91 11509.73  412.889   17.191  426.639   16.647 -13.74994 23.93063 
1 1 1    9   -7    1 o  392.671   15.774 127992.10 10037.43 127992.10 10037.43   0.0000   0.0000  392.671   15.774  ?   ?  0.000000 15.77384 
1 1 1    9   -7    2 o  204.530   12.803 34570.95  4222.07 34570.95  4222.07   0.0000   0.0000  204.530   12.803  ?   ?  0.000000 12.80280 
1 1 1    9   -7    3 o   42.851   5.1122  1512.78  347.984  1217.26  434.056  2044.42  582.184   38.026   7.3094   49.545   7.4844 -11.51941 10.46152 
1 1 1    9   -7    4 o  245.908   10.556 49571.18  4206.46 46574.88  5964.71 52535.77  5933.07  236.243   15.669  251.424   14.625 -15.18080 21.43397 
1 1 1    9   -7    5 f   95.829   8.8077  7566.36  1352.46  7566.36  1352.46   0.0000   0.0000   95.829   8.8077  ?   ?  0.000000 8.807673 
1 1 1    9   -7   14 o  207.465   13.234 36373.04  4426.23 36373.04  4426.23   0.0000   0.0000  207.465   13.234  ?   ?  0.000000 13.23438 
1 1 1    9   -7   15 o   29.016   7.4603  716.495  352.740  716.495  352.740   0.0000   0.0000   29.016   7.4603  ?   ?  0.000000 7.460275 
1 1 1    9   -7   16 o   37.554   10.186  1202.67  635.564  1601.41  848.440  692.818  959.399   43.211   11.789   33.669   12.771 9.542213 17.38057 
1 1 1    9   -7   17 o  106.672   10.244  9484.61  1749.11  9484.61  1749.11   0.0000   0.0000  106.672   10.244  ?   ?  0.000000 10.24442 
1 1 1    9   -7   18 o  114.897   5.6341 10782.17  1049.04 12779.17  1802.17  9758.74  1290.14  124.009   9.0298  108.765   7.3630 15.24399 11.65128 
1 1 1    9   -7   19 o   78.447   6.3386  5069.92  798.920  5431.96  1360.64  4879.43  986.972   80.036   10.763   76.555   8.0776 3.481491 13.45732 
1 1 1    9   -7   20 o   77.530   6.6036  4974.96  821.766  4670.22  1421.56  5127.91  1007.09   73.203   12.428   78.330   8.0482 -5.127228 14.80620 
1 1 1    9   -7   21 o   55.968   6.6195  2609.17  588.742  3362.19  1343.79  2430.29  654.946   61.402   13.837   53.715   7.7481 7.686371 15.85821 
1 1 1    9   -7   22 o  177.762   13.753 27198.64  3930.87   0.0000   0.0000 27198.64  3930.87  ?   ?   177.762   13.753 0.000000 13.75266 
1 1 1    9   -6    0 o  429.713   12.028 151405.70  8375.64 146312.80 11842.01 156503.70 11847.87  419.718   17.411  434.438   16.829 -14.71973 24.21443 
1 1 1    9   -6    1 o  226.826   9.7394 42011.13  3579.98 40579.30  5071.82 43432.88  5053.95  221.538   14.202  229.394   13.657 -7.855652 19.70330 
1 1 1    9   -6    2 o  254.417   10.798 52951.48  4451.95 44764.55  6299.68 61119.39  6292.36  231.763   16.890  271.996   14.326 -40.23296 22.14713 
1 1 1    9   -6    3 o  213.480   6.0271 37040.41  2085.07 41412.06  2965.95 32768.77  2931.83  225.444   8.1184  200.410   9.0274 25.03384 12.14092 
1 1 1    9   -6    4 o  129.121   7.5774 13624.17  1578.57  8855.08  2264.53 18132.14  2201.67  102.760   13.960  148.758   9.1779 -45.99764 16.70678 
1 1 1    9   -6    5 o  190.719   8.4978 29675.90  2626.36 29745.54  3738.77 29608.05  3690.18  189.875   12.216  189.471   12.081 0.4035645 17.18089 
1 1 1    9   -6    7 o  188.972   8.5415 29175.18  2615.71 22924.60  3701.63 35409.18  3696.72  165.846   13.901  207.331   11.042 -41.48500 17.75339 
1 1 1    9   -6    8 o   99.252   8.2375  8103.86  1312.94  8103.86  1312.94   0.0000   0.0000   99.252   8.2375  ?   ?  0.000000 8.237465 
1 1 1    9   -6    9 o  105.669   5.8416  9118.40  996.426  8063.91  1343.36 10408.15  1485.68   98.909   8.4626  112.511   8.2050 -13.60228 11.78714 
1 1 1    9   -6   14 f  108.028   4.5215  9497.15  791.544  9136.53  1085.42  9906.76  1156.81  105.543   6.3762  109.886   6.5255 -4.343155 9.123489 
1 1 1    9   -6   15 o   57.730   6.8994  2767.15  632.670  3096.19  789.765  2177.74  1057.01   60.824   8.2233   49.973   12.947 10.85121 15.33820 
1 1 1    9   -6   16 o  104.087   4.5690  8813.71  770.681 10030.52  968.623  6714.48  1272.25  110.953   5.3872   89.944   8.8429 21.00909 10.35465 
1 1 1    9   -6   17 o  145.676   6.5502 17328.03  1546.32 18940.21  1871.29 13857.09  2745.73  152.102   7.5919  128.079   13.429 24.02357 15.42618 
1 1 1    9   -6   18 o  224.292   9.2525 41584.57  3363.03 46773.04  4850.84 36782.78  4666.58  235.479   12.759  207.959   13.928 27.52054 18.88884 
1 1 1    9   -6   19 o  116.194   9.2062 11247.51  1719.29   0.0000   0.0000 11247.51  1719.29  ?   ?   116.194   9.2062 0.000000 9.206183 
1 1 1    9   -6   20 o  101.602   6.2799  8496.87  1028.90  8739.09  1183.34  7746.33  2082.99  102.811   7.1469   94.100   14.093 8.711540 15.80203 
1 1 1    9   -6   21 o   48.746   16.773  2026.66  1603.64   0.0000   0.0000  2026.66  1603.64  ?   ?    48.746   16.773 0.000000 16.77311 
1 1 1    9   -6   22 o   75.862   6.9973  4770.41  850.529  7048.99  1681.35  3986.82  985.988   90.756   11.705   68.746   9.0722 22.01002 14.80911 
1 1 1    9   -5    0 o  153.935   5.8151 19247.14  1450.62 20201.00  2516.58 18772.50  1775.22  157.027   9.9409  151.925   7.2105 5.101547 12.28063 
1 1 1    9   -5    1 o   99.769   4.9640  8079.56  802.579  8090.64  1019.28  8061.48  1301.95   99.581   6.3494   99.175   8.1737 0.4056396 10.35008 
1 1 1    9   -5    2 o  189.595   8.5682 29281.29  2632.54 26003.19  3731.09 32531.03  3714.91  177.585   13.057  199.081   11.565 -21.49507 17.44185 
1 1 1    9   -5    3 o   70.068   7.3051  4036.60  817.276   0.0000   0.0000  4036.60  817.276  ?   ?    70.068   7.3051 0.000000 7.305130 
1 1 1    9   -5    4 f  209.976   6.6171 35846.24  2251.60 32747.38  3196.87 38896.63  3171.77  200.282   9.8498  218.419   8.9610 -18.13690 13.31608 
1 1 1    9   -5    5 o  171.662   6.1987 23953.59  1724.37 24893.26  3037.89 23506.92  2094.49  174.098   10.821  169.915   7.6066 4.183075 13.22720 
1 1 1    9   -5    6 o  138.518   7.5794 15675.18  1694.92 10033.30  2422.71 21083.54  2372.04  109.457   13.978  160.433   9.1618 -50.97529 16.71258 
1 1 1    9   -5    7 o   67.322   7.5705  3739.70  811.592   0.0000   0.0000  3739.70  811.592  ?   ?    67.322   7.5705 0.000000 7.570513 
1 1 1    9   -5   10 o  122.599   7.4812 12324.45  1479.21   0.0000   0.0000 12324.45  1479.21  ?   ?   122.599   7.4812 0.000000 7.481215 
1 1 1    9   -5   11 o  114.095   6.5801 10658.32  1211.46   0.0000   0.0000 10658.32  1211.46  ?   ?   114.095   6.5801 0.000000 6.580077 
1 1 1    9   -5   12 o   97.879   8.1243  7905.75  1277.00   0.0000   0.0000  7905.75  1277.00  ?   ?    97.879   8.1243 0.000000 8.124337 
1 1 1    9   -5   13 o  184.974   8.3470 28081.17  2502.07 26845.84  3458.94 29437.02  3623.74  179.290   11.974  187.779   11.971 -8.488770 16.93146 
1 1 1    9   -5   14 o  243.824   10.417 49254.34  4116.13 49254.34  4116.13   0.0000   0.0000  243.824   10.417  ?   ?  0.000000 10.41734 
1 1 1    9   -5   15 o  166.890   5.7452 22739.84  1553.79 23611.60  2188.55 21853.85  2206.34  169.467   7.9692  162.703   8.3966 6.764435 11.57632 
1 1 1    9   -5   16 o  133.111   5.6256 14450.22  1213.49 13581.18  1498.64 16105.00  2067.98  128.582   7.2214  139.486   9.2003 -10.90477 11.69596 
1 1 1    9   -5   17 o   28.164   8.3227  660.626  406.241   0.0000   0.0000  660.626  406.241  ?   ?    28.164   8.3227 0.000000 8.322659 
1 1 1    9   -5   18 o   79.749   6.0339  5223.87  774.011  6491.25  1371.47  4631.53  937.600   88.067   9.7748   74.696   7.8639 13.37092 12.54541 
1 1 1    9   -5   19 o  115.985   4.9073 10970.96  922.353 12387.37  1339.43  9693.58  1271.99  122.709   6.7618  108.369   7.2854 14.34041 9.939799 
1 1 1    9   -5   20 o   39.239   16.069  646.179  1627.61   0.0000   0.0000  646.179  1627.61  ?   ?    39.239   16.069 0.000000 16.06888 
1 1 1    9   -5   21 o   57.651   5.8757  2754.70  541.258  2759.74  807.595  2750.59  729.290   56.856   9.0699   57.041   8.1188 -0.1843262 12.17284 
1 1 1    9   -5   22 o  109.657   6.6405  9909.88  1174.47 10972.58  2196.75  9484.55  1389.77  113.262   12.159  106.835   8.0873 6.427444 14.60272 
1 1 1    9   -4    0 o  115.866   5.5043 10899.67  1033.51 10734.50  1291.48 11193.84  1723.50  114.703   6.9811  116.855   9.1752 -2.151337 11.52911 
1 1 1    9   -4    1 o  131.361   5.3510 14008.44  1139.10 15188.41  1414.41 11830.57  1921.56  136.727   6.3836  120.032   9.9690 16.69521 11.83767 
1 1 1    9   -4    2 o   54.530   6.0031  2444.27  521.693  793.593  781.411  3771.69  700.735   33.237   11.693   67.828   6.4529 -34.59121 13.35522 
1 1 1    9   -4    3 o  152.937   6.5152 19006.94  1614.71 24243.98  2309.33 13997.36  2258.62  172.574   8.2576  130.482   10.778 42.09285 13.57777 
1 1 1    9   -4    4 o  393.613   16.036 127837.80 10228.47 119255.40 14473.22 136401.30 14457.28  375.391   23.916  402.702   22.240 -27.31088 32.65885 
1 1 1    9   -4    5 o  230.038   10.044 43206.48  3744.35   0.0000   0.0000 43206.48  3744.35  ?   ?   230.038   10.044 0.000000 10.04431 
1 1 1    9   -4    6 o  527.936   14.850 230024.70 12704.40 221170.20 17962.21 238888.09 17971.25  512.465   21.629  533.364   20.792 -20.89874 30.00220 
1 1 1    9   -4    7 o  288.365   9.8385 67995.91  4597.55 68214.47  7951.50 67886.16  5634.97  285.665   17.258  287.464   12.096 -1.798676 21.07475 
1 1 1    9   -4    8 o  108.193   8.6045  9619.14  1496.17   0.0000   0.0000  9619.14  1496.17  ?   ?   108.193   8.6045 0.000000 8.604528 
1 1 1    9   -4    9 o   57.809   4.8477  2734.54  449.940  2844.20  507.167  2329.22  975.042   58.901   5.3725   52.165   11.809 6.735729 12.97375 
1 1 1    9   -4   10 o   67.518   6.3780  3747.45  689.586  4534.37  897.596  2614.00  1077.24   74.131   7.5784   55.158   12.358 18.97235 14.49674 
1 1 1    9   -4   11 f  112.407   8.9492 10432.81  1616.67 10432.81  1616.67   0.0000   0.0000  112.407   8.9492  ?   ?  0.000000 8.949173 
1 1 1    9   -4   12 o  108.396   5.1738  9565.27  908.812  9574.47  1066.14  9540.83  1738.21  108.179   6.1065  107.093   10.136 1.085632 11.83368 
1 1 1    9   -4   13 o  122.963   6.7457 12389.89  1339.05   0.0000   0.0000 12389.89  1339.05  ?   ?   122.963   6.7457 0.000000 6.745680 
1 1 1    9   -4   14 o   88.864   6.4956  6486.91  928.924  6558.37  1218.56  6387.78  1435.28   88.915   8.5629   87.274   10.350 1.640450 13.43303 
1 1 1    9   -4   16 o  225.762   9.7985 42154.71  3584.82 41922.77  5088.50 42383.25  5051.11  222.278   14.201  223.633   14.008 -1.355499 19.94741 
1 1 1    9   -4   18 o   48.371   11.494  2025.33  887.672  2025.33  887.672   0.0000   0.0000   48.371   11.494  ?   ?  0.000000 11.49398 
1 1 1    9   -4   19 o   60.090   8.3622  3035.57  792.222  3347.57  1044.39  2612.77  1215.78   62.502   10.696   54.359   13.782 8.143230 17.44567 
1 1 1    9   -4   20 o  165.863   6.8396 22599.17  1838.40 27001.60  3267.67 20560.40  2223.70  178.867   11.332  157.293   8.7586 21.57402 14.32215 
1 1 1    9   -4   21 o   24.647   8.4411  467.519  405.957  323.591  676.347  548.571  507.552   26.309   10.508   26.948   9.4269 -0.6389408 14.11649 
1 1 1    9   -4   22 o   39.758   10.307  1372.08  669.598  893.596  1529.76  1485.48  744.730   39.958   15.852   41.310   10.948 -1.352451 19.26519 
1 1 1    9   -3    0 o  241.401   7.4212 47381.80  2903.14 44567.29  4127.49 50137.57  4084.18  233.654   10.901  247.946   10.165 -14.29234 14.90457 
1 1 1    9   -3    1 o  125.487   4.8028 12777.70  976.677 11313.44  1418.96 14095.96  1346.36  117.721   7.4768  131.732   6.3069 -14.01038 9.781590 
1 1 1    9   -3    2 o  140.675   7.4354 16135.64  1689.02 10939.00  2406.02 21184.67  2371.60  114.834   13.167  161.014   9.1267 -46.18049 16.02101 
1 1 1    9   -3    3 o  218.234   10.087 38845.71  3567.34 34187.14  5107.44 43283.19  4984.77  203.224   15.628  229.390   13.469 -26.16550 20.63127 
1 1 1    9   -3    4 o  163.949   7.6813 21866.15  2040.78 21161.43  2840.03 22618.51  2934.48  160.587   10.979  166.050   10.967 -5.462677 15.51832 
1 1 1    9   -3    5 o   87.019   6.1475  6182.72  861.323  6067.69  1115.31  6352.71  1355.79   85.958   8.1023   87.725   9.6993 -1.767281 12.63817 
1 1 1    9   -3    6 o  145.383   6.5520 17183.93  1543.62 13370.72  2119.60 21490.29  2252.49  127.511   10.347  162.160   8.6024 -34.64844 13.45584 
1 1 1    9   -3    8 o  252.857   10.530 52397.61  4314.94 50094.98  6063.53 54759.99  6141.70  245.250   15.334  256.676   14.829 -11.42633 21.33096 
1 1 1    9   -3    9 f  112.762   9.7252 10492.49  1759.75   0.0000   0.0000 10492.49  1759.75  ?   ?   112.762   9.7252 0.000000 9.725223 
1 1 1    9   -3   10 o   82.392   4.5328  5532.47  602.881  5102.20  1008.81  5771.52  751.927   78.608   8.0321   84.039   5.5526 -5.431282 9.764533 
1 1 1    9   -3   11 o  156.195   7.5686 19946.95  1915.75   0.0000   0.0000 19946.95  1915.75  ?   ?   156.195   7.5686 0.000000 7.568589 
1 1 1    9   -3   12 o   51.457   5.1382  2176.52  422.726  2056.01  664.846  2258.30  547.692   49.360   8.6258   52.184   6.6259 -2.824413 10.87686 
1 1 1    9   -3   13 f  154.572   7.4370 19556.56  1862.89 19324.46  2671.40 19776.28  2599.13  152.414   10.887  154.348   10.453 -1.934570 15.09307 
1 1 1    9   -3   14 o  148.601   10.265 18355.32  2456.75   0.0000   0.0000 18355.32  2456.75  ?   ?   148.601   10.265 0.000000 10.26483 
1 1 1    9   -3   15 o   91.264   10.777  7017.10  1563.18   0.0000   0.0000  7017.10  1563.18  ?   ?    91.264   10.777 0.000000 10.77742 
1 1 1    9   -3   16 o  116.048   6.3772 11042.57  1194.70 11042.57  1194.70   0.0000   0.0000  116.048   6.3772  ?   ?  0.000000 6.377223 
1 1 1    9   -3   18 o   43.966   6.0856  1608.16  421.965  997.085  596.446  2220.48  597.052   34.374   10.064   51.546   7.3564 -17.17188 12.46581 
1 1 1    9   -3   19 o   98.368   5.6760  7936.68  900.951  7140.65  1532.93  8356.75  1113.58   91.935   10.476  100.668   6.8671 -8.733215 12.52649 
1 1 1    9   -3   20 o  132.718   5.6736 14410.19  1220.24 15555.88  1561.46 12612.92  1955.70  137.367   7.0381  122.595   9.9293 14.77206 12.17070 
1 1 1    9   -3   21 o   95.500   6.9533  7565.82  1068.71  8079.56  1782.24  7277.37  1335.45   96.787   11.594   92.937   8.9789 3.849846 14.66409 
1 1 1    9   -3   22 o   92.827   5.9982  7090.77  897.470  6594.38  1291.92  7553.75  1247.67   88.608   9.1278   95.214   8.1651 -6.606224 12.24688 
1 1 1    9   -2    0 o  134.213   7.3944 14687.84  1602.05 12665.08  2337.78 16478.85  2199.79  123.957   11.780  141.890   9.6238 -17.93324 15.21105 
1 1 1    9   -2    1 o  274.375   11.382 61479.43  5060.98 60815.32  7151.04 62145.87  7163.58  271.297   16.342  274.308   16.187 -3.010803 23.00148 
1 1 1    9   -2    2 o  186.147   7.1083 28163.68  2144.26 28006.19  3759.24 28239.63  2610.59  184.586   12.644  186.259   8.6490 -1.672501 15.31879 
1 1 1    9   -2    3 o  237.615   7.0164 45890.76  2701.74 45553.68  3819.97 46228.14  3821.70  236.366   9.9729  238.119   9.9039 -1.753647 14.05507 
1 1 1    9   -2    4 o  294.280   8.4130 70496.71  4012.08 67915.69  5671.45 73082.26  5676.42  288.118   12.147  298.977   11.716 -10.85852 16.87642 
1 1 1    9   -2    5 o  332.470   9.6400 90145.54  5193.80 88704.41  7343.85 91587.68  7346.43  328.694   13.787  334.062   13.570 -5.367645 19.34537 
1 1 1    9   -2    6 o  234.829   7.4529 44872.25  2836.19 50317.92  4933.91 42184.74  3466.09  247.769   12.288  227.403   9.4057 20.36618 15.47470 
1 1 1    9   -2    7 o  115.064   6.3060 10797.00  1171.37 10240.41  1656.96 11353.06  1656.19  111.630   9.2427  117.658   8.7488 -6.028755 12.72671 
1 1 1    9   -2    8 o  201.068   6.4540 32896.05  2102.95 33162.05  2966.16 32627.21  2981.94  201.464   9.0853  199.810   9.2093 1.654007 12.93654 
1 1 1    9   -2    9 o  322.802   9.4586 85316.28  4947.91 89261.27  6994.60 81364.96  7000.20  328.601   13.135  313.417   13.783 15.18475 19.03931 
1 1 1    9   -2   10 f  206.157   7.3588 34691.46  2458.46 34942.77  3016.86 34194.68  4241.69  206.524   9.0142  202.727   12.980 3.797211 15.80268 
1 1 1    9   -2   11 o  243.880   8.4167 48732.88  3326.42 48109.09  4081.70 49966.50  5739.97  241.600   10.425  243.860   14.592 -2.260406 17.93348 
1 1 1    9   -2   12 o  150.378   7.3260 18497.16  1785.27 17396.40  2540.06 19571.79  2509.73  144.621   10.919  153.710   10.132 -9.088928 14.89568 
1 1 1    9   -2   13 o  166.834   7.7158 22802.61  2086.05 23236.05  2964.82 22377.67  2935.62  167.130   11.008  163.960   11.114 3.170013 15.64333 
1 1 1    9   -2   14 o   45.344   4.7405  1691.61  343.187  1455.05  471.143  1959.01  500.901   41.567   7.2585   48.533   6.5349 -6.966579 9.766844 
1 1 1    9   -2   15 o   31.305   12.855  319.933  1045.28   0.0000   0.0000  319.933  1045.28  ?   ?    31.305   12.855 0.000000 12.85521 
1 1 1    9   -2   16 o  131.202   11.062 14421.09  2330.02   0.0000   0.0000 14421.09  2330.02  ?   ?   131.202   11.062 0.000000 11.06202 
1 1 1    9   -2   17 o  137.765   10.236 15762.45  2268.89 15762.45  2268.89   0.0000   0.0000  137.765   10.236  ?   ?  0.000000 10.23604 
1 1 1    9   -2   19 o   95.098   9.3471  7576.53  1421.87  7576.53  1421.87   0.0000   0.0000   95.098   9.3471  ?   ?  0.000000 9.347143 
1 1 1    9   -2   20 o  137.701   7.3154 15662.77  1626.56 14464.15  2352.05 16761.41  2251.82  130.637   11.219  141.366   9.8919 -10.72896 14.95720 
1 1 1    9   -2   21 o   91.654   5.0569  6895.54  748.182  7966.91  1136.15  6075.18  994.182   97.909   7.2115   85.420   7.2506 12.48984 10.22627 
1 1 1    9   -2   22 o   71.552   10.651  4384.82  1197.40  5198.83  1508.15  2996.63  1969.48   77.329   12.458   57.578   18.559 19.75108 22.35278 
1 1 1    9   -1    0 o  308.980   12.742 78103.93  6379.96 76683.04  9053.84 79505.39  8991.73  304.034   18.464  309.778   17.989 -5.743378 25.77817 
1 1 1    9   -1    1 o  324.135   13.224 86021.00  6945.97 86197.92  9860.79 85846.76  9785.82  322.184   18.970  321.571   18.861 0.6136780 26.75094 
1 1 1    9   -1    2 o  262.129   7.7420 55877.82  3288.71 54746.99  4651.73 57007.88  4650.14  258.968   11.084  264.301   10.857 -5.333099 15.51575 
1 1 1    9   -1    3 o  172.493   5.5354 24154.93  1547.32 23733.57  2184.54 24579.15  2191.95  170.813   7.8919  173.839   7.7809 -3.025711 11.08262 
1 1 1    9   -1    4 o  368.405   10.667 110789.80  6368.39 108581.70  9006.53 112997.70  9006.00  363.298   15.298  370.723   14.991 -7.425262 21.41866 
1 1 1    9   -1    5 o  380.285   22.185 121562.30 13612.50   0.0000   0.0000 121562.30 13612.50  ?   ?   380.285   22.185 0.000000 22.18514 
1 1 1    9   -1    6 o  327.094   9.2890 87265.07  4923.77 84049.88  6955.81 90494.08  6970.74  319.869   13.419  332.059   12.954 -12.19016 18.65148 
1 1 1    9   -1    7 o  332.522   11.024 90551.22  5940.39 89912.30 10266.71 90872.77  7283.41  327.184   19.451  332.222   13.529 -5.038208 23.69315 
1 1 1    9   -1    8 o  280.011   9.4264 64108.47  4277.36 63946.25  5244.38 64430.80  7392.55  279.009   11.599  277.689   16.502 1.320282 20.17059 
1 1 1    9   -1    9 o  239.273   10.186 46961.89  3949.63 46748.45  5596.69 47173.64  5574.62  236.770   14.658  237.907   14.529 -1.136887 20.63893 
1 1 1    9   -1   10 o  236.662   10.074 46023.48  3863.45 46775.07  5472.55 45276.71  5454.98  236.502   14.347  232.569   14.547 3.933212 20.43152 
1 1 1    9   -1   11 o  145.535   5.9065 17258.55  1393.00 17556.39  2342.62 17095.63  1732.60  145.705   9.9815  144.426   7.4280 1.278961 12.44211 
1 1 1    9   -1   12 o  275.802   8.0933 62362.77  3617.28 63667.98  5103.08 61044.68  5128.21  277.105   11.364  271.168   11.670 5.937317 16.28896 
1 1 1    9   -1   13 o  124.992   5.7517 12738.17  1165.02 12483.95  1978.54 12873.09  1441.40  122.570   10.049  125.246   7.1313 -2.675354 12.32254 
1 1 1    9   -1   14 o  104.164   10.997  9108.00  1828.26   0.0000   0.0000  9108.00  1828.26  ?   ?   104.164   10.997 0.000000 10.99708 
1 1 1    9   -1   15 o  146.949   5.1531 17608.94  1227.13 17479.01  1706.76 17747.99  1765.59  145.960   7.2157  146.840   7.4441 -0.8799133 10.36732 
1 1 1    9   -1   16 o   40.574   7.7058  1394.65  488.135   0.0000   0.0000  1394.65  488.135  ?   ?    40.574   7.7058 0.000000 7.705758 
1 1 1    9   -1   17 o   62.437   8.3648  3255.54  825.085   0.0000   0.0000  3255.54  825.085  ?   ?    62.437   8.3648 0.000000 8.364829 
1 1 1    9   -1   18 o   36.623   11.273  1123.86  734.622  1123.86  734.622   0.0000   0.0000   36.623   11.273  ?   ?  0.000000 11.27308 
1 1 1    9   -1   19 f   96.300   6.1830  7627.11  959.794  7844.89  1426.81  7447.11  1297.14   96.816   9.2049   94.513   8.5621 2.303093 12.57144 
1 1 1    9   -1   20 f   91.124   5.7734  6829.47  848.141  7094.68  983.363  6059.15  1675.92   92.678   6.5905   83.413   12.808 9.265060 14.40387 
1 1 1    9   -1   21 o  101.080   7.6169  8513.07  1238.49  9139.26  1596.84  7567.74  1962.01  103.937   9.5888   92.624   13.466 11.31232 16.53088 
1 1 1    9   -1   22 o  119.908   7.0900 11887.17  1371.57 10376.50  1618.72 15732.41  2582.56  111.295   9.0536  135.706   11.863 -24.41103 14.92281 
1 1 1    9    0    0 o  159.151   11.020 20768.09  2824.59 20768.09  2824.59   0.0000   0.0000  159.151   11.020  ?   ?  0.000000 11.01968 
1 1 1    9    0    1 o  427.660   17.056 150777.91 11820.22 153087.80 16755.47 148489.41 16677.42  426.531   24.342  419.881   24.618 6.649933 34.62030 
1 1 1    9    0    2 o  247.764   10.315 50063.77  4141.57 53007.41  5928.82 47258.45  5787.86  253.753   14.478  239.413   14.994 14.33972 20.84278 
1 1 1    9    0    3 o  262.360   15.786 56847.03  6680.51   0.0000   0.0000 56847.03  6680.51  ?   ?   262.360   15.786 0.000000 15.78637 
1 1 1    9    0    4 o  263.565   15.975 57438.28  6790.92 57438.28  6790.92   0.0000   0.0000  263.565   15.975  ?   ?  0.000000 15.97498 
1 1 1    9    0    5 o  296.356   12.447 71947.28  5977.92 66765.68  8479.69 77066.71  8428.66  283.029   18.592  304.785   17.135 -21.75537 25.28320 
1 1 1    9    0    6 o  198.847   9.0734 32247.19  2923.79 29535.41  4171.96 34864.64  4098.76  189.044   13.712  205.837   12.345 -16.79301 18.44990 
1 1 1    9    0    7 o  162.467   10.908 21714.39  2855.24   0.0000   0.0000 21714.39  2855.24  ?   ?   162.467   10.908 0.000000 10.90808 
1 1 1    9    0    8 o  144.575   7.1464 17028.33  1674.31 17064.24  2388.54 16993.65  2347.66  143.952   10.307  143.688   10.148 0.2642670 14.46418 
1 1 1    9    0    9 o  256.970   8.8549 54024.79  3687.40 52776.30  4523.04 56499.02  6367.33  253.316   11.018  259.970   15.180 -6.653625 18.75721 
1 1 1    9    0   10 o  265.167   7.7309 57468.18  3322.06 58562.25  4683.94 56360.77  4712.39  266.570   10.843  261.396   11.125 5.174194 15.53464 
1 1 1    9    0   11 o  149.398   7.8840 18323.34  1901.99 18659.98  2574.60 17918.88  2822.03  149.970   10.663  146.494   11.992 3.475342 16.04754 
1 1 1    9    0   12 o  258.034   11.013 55162.04  4605.07 53582.27  6454.93 56799.52  6571.75  250.862   15.961  258.458   15.766 -7.596619 22.43476 
1 1 1    9    0   13 f  103.403   6.8637  8780.26  1143.60  8084.39  1467.88  9854.92  1824.16   98.647   9.2917  108.654   10.490 -10.00742 14.01377 
1 1 1    9    0   14 o   89.539   4.4142  6524.05  640.502  6331.25  873.846  6747.87  941.553   87.814   6.1801   90.618   6.4539 -2.804497 8.935644 
1 1 1    9    0   15 o  162.073   5.6004 21448.52  1470.90 20915.05  2052.15 22012.15  2109.35  159.426   7.9432  163.549   7.9588 -4.123016 11.24437 
1 1 1    9    0   16 f   41.562   8.3405  1469.32  542.219  1469.32  542.219   0.0000   0.0000   41.562   8.3405  ?   ?  0.000000 8.340454 
1 1 1    9    0   17 o  167.578   11.323 23427.63  3056.86   0.0000   0.0000 23427.63  3056.86  ?   ?   167.578   11.323 0.000000 11.32294 
1 1 1    9    0   18 o   20.766   8.2911  183.281  420.969   0.0000   0.0000  183.281  420.969  ?   ?    20.766   8.2911 0.000000 8.291056 
1 1 1    9    0   19 f   56.185   11.512  2744.09  1012.90  2744.09  1012.90   0.0000   0.0000   56.185   11.512  ?   ?  0.000000 11.51186 
1 1 1    9    0   20 o   91.540   9.8199  7104.14  1433.95  7104.14  1433.95   0.0000   0.0000   91.540   9.8199  ?   ?  0.000000 9.819861 
1 1 1    9    0   21 o  118.341   5.1455 11461.10  986.781 11509.58  1382.11 11410.69  1409.33  117.798   7.2758  117.221   7.4578 0.5771408 10.41903 
1 1 1    9    1    0 o  337.403   9.7952 92774.80  5355.72 92663.66  7571.59 92886.10  7576.69  336.222   13.896  336.627   13.889 -0.4053345 19.64737 
1 1 1    9    1    1 o  241.298   7.2845 47330.49  2848.48 46514.85  4021.60 48151.63  4035.13  238.811   10.392  242.998   10.247 -4.187393 14.59421 
1 1 1    9    1    2 f  176.629   5.7159 25330.18  1636.08 27034.14  2332.90 23680.98  2295.11  182.304   7.8967  170.589   8.3023 11.71512 11.45796 
1 1 1    9    1    3 o   28.330   9.8886  581.268  558.338   0.0000   0.0000  581.268  558.338  ?   ?    28.330   9.8886 0.000000 9.888595 
1 1 1    9    1    4 o  218.415   6.9176 38780.70  2448.47 38665.21  3466.21 38895.71  3459.12  217.727   9.8239  218.382   9.7745 -0.6552277 13.85820 
1 1 1    9    1    5 o  368.605   10.550 111005.50  6301.70 108280.40  8906.44 113737.40  8917.46  362.464   15.163  371.631   14.807 -9.166870 21.19360 
1 1 1    9    1    6 o  125.960   4.7445 12880.12  968.463 12994.71  1348.41 12758.04  1391.85  126.235   6.6146  125.042   6.8954 1.193253 9.555080 
1 1 1    9    1    7 o  185.851   5.8916 28082.43  1774.41 29032.59  2496.71 27112.71  2522.27  188.674   8.1658  182.274   8.5391 6.400467 11.81508 
1 1 1    9    1    8 f   97.316   6.3864  7741.78  1001.56  6925.67  1472.66  8444.13  1366.17   91.384   10.114  101.341   8.3944 -9.957321 13.14377 
1 1 1    9    1    9 o   52.118   14.434  2330.77  1260.87   0.0000   0.0000  2330.77  1260.87  ?   ?    52.118   14.434 0.000000 14.43416 
1 1 1    9    1   10 o  455.899   19.172 178035.91 14164.35 191152.30 20005.88 164852.41 20057.05  459.871   26.963  422.801   29.458 37.07077 39.93435 
1 1 1    9    1   11 o  134.807   7.8923 14936.71  1716.63 17023.62  2307.59 12350.76  2568.72  143.354   9.9959  120.910   13.332 22.44386 16.66273 
1 1 1    9    1   12 o   78.931   4.3764  5081.81  557.587  5539.07  771.312  4581.26  806.993   82.213   5.8271   74.573   6.7509 7.639908 8.917994 
1 1 1    9    1   13 o   75.774   5.5267  4705.75  673.967  4334.73  1112.67  4920.76  847.035   71.814   9.8181   77.268   6.8351 -5.454018 11.96301 
1 1 1    9    1   14 o  140.816   7.0879 16295.64  1612.25 16762.95  2323.75 15861.88  2238.76  141.781   10.182  137.936   10.085 3.844940 14.33112 
1 1 1    9    1   15 o   96.148   6.1159  7589.36  947.972  7293.17  1372.78  7859.34  1310.64   93.483   9.1802   97.300   8.3943 -3.817360 12.43947 
1 1 1    9    1   16 o  172.015   6.9611 24212.91  1940.43 23376.86  3295.07 24656.77  2400.88  166.893   12.269  173.150   8.5564 -6.257217 14.95836 
1 1 1    9    1   17 o   22.980   9.2573  203.004  529.928   0.0000   0.0000  203.004  529.928  ?   ?    22.980   9.2573 0.000000 9.257340 
1 1 1    9    1   19 o  177.160   9.0695 26131.30  2595.05 28337.34  3556.81 23620.40  3794.62  182.639   12.086  165.145   14.321 17.49294 18.73901 
1 1 1    9    1   20 o   91.788   6.8563  6996.29  1012.48  6996.29  1012.48   0.0000   0.0000   91.788   6.8563  ?   ?  0.000000 6.856323 
1 1 1    9    1   21 o   42.247   13.145  1544.06  995.849  1544.06  995.849   0.0000   0.0000   42.247   13.145  ?   ?  0.000000 13.14535 
1 1 1    9    2    0 o  169.340   7.4466 23315.50  2043.51 18123.62  2799.80 29234.44  2989.42  148.471   11.732  189.135   9.7870 -40.66414 15.27849 
1 1 1    9    2    1 o  437.278   17.687 158009.00 12533.12 163154.70 17694.95 152828.70 17754.20  439.508   24.947  424.644   25.924 14.86404 35.97807 
1 1 1    9    2    2 o  226.028   14.345 42113.98  5227.27   0.0000   0.0000 42113.98  5227.27  ?   ?   226.028   14.345 0.000000 14.34544 
1 1 1    9    2    3 o   98.478   6.6925  7918.11  1061.69  8829.72  1432.18  6805.98  1581.88  103.778   8.5934   90.628   10.996 13.14990 13.95568 
1 1 1    9    2    4 o  161.715   7.8189 21284.71  2049.05 20570.91  2837.19 22062.95  2962.46  158.238   11.135  163.885   11.222 -5.647171 15.80921 
1 1 1    9    2    5 o  127.227   7.1781 13211.84  1473.89 13399.43  1990.96 12984.37  2192.37  127.751   9.6892  125.528   10.885 2.223213 14.57286 
1 1 1    9    2    6 o  156.574   8.6061 20060.25  2175.28 27197.41  3002.99 12180.92  3155.26  182.048   10.220  120.012   16.674 62.03622 19.55750 
1 1 1    9    2    7 f  102.928   6.6323  8659.89  1100.37  7284.04  1432.94 10637.18  1717.82   93.884   9.5515  113.659   9.4112 -19.77519 13.40899 
1 1 1    9    2    8 o  141.823   10.421 16602.62  2378.37 16602.62  2378.37   0.0000   0.0000  141.823   10.421  ?   ?  0.000000 10.42147 
1 1 1    9    2    9 o  345.231   9.9601 97962.59  5572.23 100865.30  7872.83 95048.85  7887.84  347.930   13.963  337.437   14.425 10.49292 20.07594 
1 1 1    9    2   10 o  267.532   9.3318 58841.86  4045.73 61018.28  4925.92 54330.70  7091.87  271.577   11.193  252.050   17.471 19.52676 20.74846 
1 1 1    9    2   11 o  115.038   4.6918 10767.13  874.662 11185.61  1200.85 10294.25  1276.53  116.882   6.3639  111.975   7.0712 4.906540 9.513215 
1 1 1    9    2   12 o  236.801   7.3943 45926.34  2837.52 48180.72  3998.33 43638.87  4027.56  241.371   10.222  229.427   10.833 11.94368 14.89428 
1 1 1    9    2   13 o  116.281   6.4249 11087.86  1205.97 11733.76  1742.15 10493.57  1671.08  118.929   9.1086  112.388   9.2577 6.541153 12.98738 
1 1 1    9    2   14 o   62.325   5.9877  3204.15  597.305  2887.48  903.588  3449.91  796.031   58.223   9.9332   64.313   7.7973 -6.089924 12.62800 
1 1 1    9    2   15 o  169.049   5.6743 23332.50  1554.45 23366.91  2161.85 23295.66  2236.72  168.569   7.9139  168.220   8.2050 0.3496246 11.39964 
1 1 1    9    2   16 o  182.583   9.3220 27555.27  2748.99 29680.29  3727.18 25020.34  4070.82  188.162   12.291  171.402   14.801 16.76003 19.23894 
1 1 1    9    2   18 o  114.668   5.6488 10759.43  1049.68 10083.55  1323.26 11906.54  1723.90  110.373   7.4416  119.426   8.9731 -9.052231 11.65738 
1 1 1    9    2   19 o   62.340   16.309  3557.88  1666.58   0.0000   0.0000  3557.88  1666.58  ?   ?    62.340   16.309 0.000000 16.30935 
1 1 1    9    2   21 o   59.996   12.468  3179.81  1172.65  3179.81  1172.65   0.0000   0.0000   59.996   12.468  ?   ?  0.000000 12.46824 
1 1 1    9    3    0 o  138.239   10.110 15669.93  2249.10 15669.93  2249.10   0.0000   0.0000  138.239   10.110  ?   ?  0.000000 10.10983 
1 1 1    9    3    1 o  132.540   9.9739 14408.46  2126.52 14408.46  2126.52   0.0000   0.0000  132.540   9.9739  ?   ?  0.000000 9.973858 
1 1 1    9    3    2 o  346.129   14.169 98437.13  7947.56 100480.80 11208.99 96371.03 11270.36  346.787   20.031  339.308   20.594 7.478821 28.72913 
1 1 1    9    3    3 o   66.817   11.671  3757.41  1217.72   0.0000   0.0000  3757.41  1217.72  ?   ?    66.817   11.671 0.000000 11.67096 
1 1 1    9    3    4 o  162.322   11.611 21690.12  3034.21   0.0000   0.0000 21690.12  3034.21  ?   ?   162.322   11.611 0.000000 11.61149 
1 1 1    9    3    5 o   79.560   6.0942  5176.16  779.745  5938.88  920.933  3244.85  1465.45   85.173   6.7269   61.459   14.874 23.71429 16.32464 
1 1 1    9    3    6 o  149.698   5.5425 18216.36  1344.55 18202.18  1895.00 18230.74  1908.04  149.193   7.8658  149.303   7.9144 -0.1092072 11.15831 
1 1 1    9    3    7 o  201.963   7.3746 33266.44  2413.61 32920.40  2966.95 33943.52  4150.19  200.563   9.1286  202.335   12.722 -1.772705 15.65825 
1 1 1    9    3    8 o  227.063   8.1500 42161.29  2998.89 44392.32  5179.93 41036.50  3677.97  230.589   13.927  223.448   10.157 7.140823 17.23786 
1 1 1    9    3    9 o  326.630   9.6600 87748.13  5113.15 93285.20  7224.04 82189.38  7238.16  334.542   13.325  313.387   14.252 21.15454 19.51139 
1 1 1    9    3   10 o  147.158   5.3511 17638.56  1276.09 18272.96  1777.97 16964.58  1832.58  149.437   7.3419  143.668   7.9017 5.769699 10.78614 
1 1 1    9    3   11 o  149.572   7.3495 18318.78  1781.40 18411.68  2545.57 18229.62  2493.79  148.751   10.630  148.072   10.460 0.6797638 14.91356 
1 1 1    9    3   12 o  187.809   8.4258 29005.07  2564.38 30590.81  3655.38 27468.34  3598.44  191.172   11.858  180.871   12.351 10.30099 17.12151 
1 1 1    9    3   13 o  212.676   6.7772 37052.59  2335.74 36084.72  3273.13 38056.90  3334.20  208.702   9.6779  214.368   9.5979 -5.666138 13.63016 
1 1 1    9    3   14 o  208.854   6.8274 35768.92  2310.76 35908.12  3243.19 35625.39  3293.20  208.045   9.6197  207.127   9.8113 0.9178772 13.74042 
1 1 1    9    3   15 o   95.055   7.7493  7463.80  1183.31  7005.17  1461.91  8335.23  2015.12   91.477   10.026   98.921   12.876 -7.444229 16.31882 
1 1 1    9    3   16 o  100.291   6.4637  8256.16  1044.91  9994.02  1552.07  6815.52  1413.13  109.815   8.7953   90.285   9.8167 19.53051 13.18049 
1 1 1    9    3   17 o  132.479   5.2904 14337.39  1135.76 14593.09  1562.87 14051.23  1653.37  132.982   7.2799  130.284   7.8680 2.698105 10.71922 
1 1 1    9    3   18 o   85.273   8.1808  6066.24  1116.61  5964.29  1341.88  6295.75  2013.38   83.937   10.066   84.057   15.346 -0.1200790 18.35285 
1 1 1    9    3   19 o   36.094   9.9191  1133.48  598.098   0.0000   0.0000  1133.48  598.098  ?   ?    36.094   9.9191 0.000000 9.919106 
1 1 1    9    3   20 o   81.326   8.6557  5575.98  1123.21   0.0000   0.0000  5575.98  1123.21  ?   ?    81.326   8.6557 0.000000 8.655666 
1 1 1    9    4    0 o  247.669   10.677 50106.38  4285.44 50106.38  4285.44   0.0000   0.0000  247.669   10.677  ?   ?  0.000000 10.67745 
1 1 1    9    4    2 o   85.253   5.5254  5927.75  759.259  5936.16  957.902  5913.54  1245.28   85.145   7.0044   84.658   9.2265 0.4878693 11.58404 
1 1 1    9    4    3 o  205.054   6.4310 34189.02  2137.00 35046.45  3033.84 33344.64  3010.65  207.256   9.0329  202.137   9.1909 5.119247 12.88670 
1 1 1    9    4    4 o  308.264   8.9014 77573.44  4446.71 77933.80  6284.61 77212.16  6292.60  307.833   12.598  306.377   12.674 1.455933 17.87027 
1 1 1    9    4    5 o  112.153   4.9824 10218.67  905.538 10290.47  1275.12 10145.61  1286.20  112.180   7.0501  111.368   7.1648 0.8123093 10.05173 
1 1 1    9    4    6 o  142.795   5.3116 16577.88  1229.12 16140.61  1724.98 17028.85  1751.81  140.448   7.6074  144.288   7.5181 -3.839478 10.69553 
1 1 1    9    4    7 o  136.353   5.3420 15123.69  1180.38 16043.85  1659.43 14181.29  1679.37  140.010   7.3394  131.497   7.9178 8.512238 10.79620 
1 1 1    9    4    8 o  274.362   11.535 62282.07  5128.81 63235.91  7277.19 61340.69  7229.50  273.066   16.523  268.817   16.678 4.248535 23.47694 
1 1 1    9    4    9 o   79.500   10.211  5297.57  1285.05  5297.57  1285.05   0.0000   0.0000   79.500   10.211  ?   ?  0.000000 10.21058 
1 1 1    9    4   10 o  117.608   6.5455 11335.56  1242.55 12448.50  1816.40 10356.67  1703.49  122.605   9.2094  111.689   9.5021 10.91558 13.23266 
1 1 1    9    4   11 f   66.111   5.0493  3580.39  536.861  3633.60  736.391  3520.02  784.350   66.283   6.9596   65.104   7.5761 1.179176 10.28752 
1 1 1    9    4   12 o  189.493   6.2580 29359.47  1921.69 30608.08  2690.20 28058.50  2746.02  192.705   8.6146  184.287   9.1950 8.417831 12.60001 
1 1 1    9    4   13 o  140.667   7.9382 16348.07  1802.16 16192.59  2374.43 16559.35  2767.84  138.945   10.626  139.698   12.354 -0.7533112 16.29483 
1 1 1    9    4   14 o  107.883   7.6942  9612.07  1336.34  9273.77  1671.03 10212.27  2225.78  105.305   9.9087  109.464   12.789 -4.159187 16.17805 
1 1 1    9    4   16 o  100.157   5.2483  8207.61  848.875  8454.66  1153.63  7915.91  1253.57  101.261   7.0747   97.732   7.9848 3.528809 10.66811 
1 1 1    9    4   17 o   93.685   6.9655  7261.38  1049.93  7261.38  1049.93   0.0000   0.0000   93.685   6.9655  ?   ?  0.000000 6.965476 
1 1 1    9    4   18 o   73.959   10.108  4666.43  1179.76  4666.43  1179.76   0.0000   0.0000   73.959   10.108  ?   ?  0.000000 10.10807 
1 1 1    9    4   19 o  131.153   7.3733 14325.93  1560.74 13277.26  2293.11 15230.99  2130.31  123.835   11.561  133.819   9.8937 -9.984863 15.21615 
1 1 1    9    4   20 o   21.336   10.340 -1730.1270  1107.38 -1360.0840  1246.01 -3121.0349  2415.70   24.571   11.652   32.157   15.508 -7.585615 19.39747 
1 1 1    9    5    0 o  258.548   15.732 55451.30  6560.17   0.0000   0.0000 55451.30  6560.17  ?   ?   258.548   15.732 0.000000 15.73213 
1 1 1    9    5    1 o  354.754   14.413 103797.00  8286.04 101654.70 11673.91 105972.10 11763.05  347.209   20.844  354.720   20.552 -7.510345 29.27188 
1 1 1    9    5    2 o  307.382   12.804 77717.51  6377.80 77717.51  6377.80   0.0000   0.0000  307.382   12.804  ?   ?  0.000000 12.80371 
1 1 1    9    5    3 o   96.324   12.234  7747.83  1866.67  7747.83  1866.67   0.0000   0.0000   96.324   12.234  ?   ?  0.000000 12.23444 
1 1 1    9    5    4 o   55.174   9.1390  2553.88  788.522  3416.89  1498.58  2223.47  927.264   62.938   14.920   51.024   11.491 11.91373 18.83215 
1 1 1    9    5    5 o  126.061   7.6015 13015.11  1545.61 10816.16  2311.81 14792.47  2078.41  113.719   12.765  134.008   9.6350 -20.28920 15.99327 
1 1 1    9    5    6 o   84.102   8.8669  5856.42  1190.26   0.0000   0.0000  5856.42  1190.26  ?   ?    84.102   8.8669 0.000000 8.866911 
1 1 1    9    5    7 o  153.236   10.769 19469.84  2657.27   0.0000   0.0000 19469.84  2657.27  ?   ?   153.236   10.769 0.000000 10.76925 
1 1 1    9    5    8 o  136.145   6.1890 15122.65  1365.45 15783.26  2343.27 14783.01  1680.19  137.801   10.574  134.126   7.7633 3.674194 13.11788 
1 1 1    9    5    9 o   98.396   4.9100  7882.11  782.912  8164.64  1095.47  7587.13  1119.32   99.698   6.8214   96.006   7.2480 3.692734 9.953108 
1 1 1    9    5   10 o  260.395   7.7539 55623.03  3271.97 56355.21  4599.50 54872.90  4655.54  260.551   10.893  256.937   11.181 3.614044 15.61036 
1 1 1    9    5   11 o  166.650   8.5708 22937.40  2306.80 22247.21  3082.11 23816.45  3478.31  162.765   11.764  167.855   12.886 -5.089966 17.44813 
1 1 1    9    5   12 f  180.160   13.606 27695.14  3943.06   0.0000   0.0000 27695.14  3943.06  ?   ?   180.160   13.606 0.000000 13.60608 
1 1 1    9    5   13 o  136.219   5.2944 15144.97  1168.72 15277.21  1605.28 14995.82  1704.84  136.181   7.3007  134.747   7.8413 1.433502 10.71383 
1 1 1    9    5   14 o   75.649   5.1820  4685.65  631.438  4796.98  873.349  4563.72  914.014   76.194   7.1570   74.184   7.7160 2.009880 10.52421 
1 1 1    9    5   15 o   25.098   10.949 -130.7848  839.007 -718.9120  886.372  4935.13  2601.41   22.274   10.323   73.205   20.897 -50.93092 23.30717 
1 1 1    9    5   16 o  163.926   7.9270 22208.53  2105.77 22747.73  3026.29 21702.40  2931.97  163.807   11.473  160.040   11.379 3.766479 16.15903 
1 1 1    9    5   17 o   50.716   7.3227  2162.02  584.393  2240.35  942.355  2113.06  744.933   50.502   11.738   49.534   9.6271 0.9689255 15.18073 
1 1 1    9    5   18 o   53.439   7.4872  2413.52  630.587  2384.63  1216.46  2424.14  737.399   51.153   14.181   53.136   8.8767 -1.982899 16.73049 
1 1 1    9    5   19 o   51.417   21.075  1678.57  2802.73   0.0000   0.0000  1678.57  2802.73  ?   ?    51.417   21.075 0.000000 21.07464 
1 1 1    9    6    2 o  222.443   14.014 41120.47  5025.88   0.0000   0.0000 41120.47  5025.88  ?   ?   222.443   14.014 0.000000 14.01406 
1 1 1    9    6    3 o   89.377   12.904  6729.76  1814.81  6729.76  1814.81   0.0000   0.0000   89.377   12.904  ?   ?  0.000000 12.90375 
1 1 1    9    6    4 o  190.783   13.207 30308.02  4057.97 30308.02  4057.97   0.0000   0.0000  190.783   13.207  ?   ?  0.000000 13.20666 
1 1 1    9    6    5 o   49.006   6.4280  1990.80  498.178  1710.01  679.134  2317.90  733.007   44.796   9.6410   52.468   8.9415 -7.672825 13.14915 
1 1 1    9    6    6 o  204.497   9.3719 34379.88  3105.79 31906.51  4437.29 36755.30  4348.55  194.754   14.157  209.757   12.855 -15.00284 19.12220 
1 1 1    9    6    7 f  123.733   5.7952 12482.17  1162.01 14019.55  2052.22 11756.68  1409.77  130.036   9.8110  119.650   7.3057 10.38584 12.23234 
1 1 1    9    6    8 o  124.606   7.5795 12770.52  1523.25 12143.26  2026.42 13585.40  2309.66  120.682   10.465  127.406   11.304 -6.723389 15.40472 
1 1 1    9    6    9 o   71.197   8.7499  4232.19  988.275  4808.04  1210.46  3080.91  1711.53   75.597   10.136   59.102   16.975 16.49473 19.77077 
1 1 1    9    6   10 o  134.347   8.0957 14894.97  1754.31 15451.45  2313.12 14141.48  2691.61  135.983   10.580  129.039   13.051 6.944244 16.80092 
1 1 1    9    6   11 o  107.402   5.1023  9409.76  888.055  9574.25  1205.19  9214.36  1313.60  107.817   6.9346  105.554   7.7333 2.262970 10.38718 
1 1 1    9    6   12 o  112.212   5.1105 10274.27  929.305 10242.49  1268.07 10311.15  1365.84  111.473   7.0561  111.699   7.5907 -0.2259369 10.36374 
1 1 1    9    6   13 o   31.582   8.7794  846.755  465.553  681.966  826.072  923.456  563.578   32.089   11.918   33.132   9.8060 -1.043556 15.43322 
1 1 1    9    6   14 o  151.008   7.5939 18762.27  1852.38 20932.72  2705.39 16846.67  2541.60  158.407   10.600  141.816   11.149 16.59082 15.38398 
1 1 1    9    6   16 o   71.825   5.4800  4245.49  633.022  4238.13  865.838  4253.95  927.829   71.257   7.6161   71.232   8.1866 0.2517700E-01 11.18147 
1 1 1    9    6   17 o  136.968   9.1854 15777.02  2026.98 14442.99  2429.60 18831.72  3676.52  129.567   11.698  144.655   15.949 -15.08792 19.77866 
1 1 1    9    6   18 o   45.740   20.074  414.666  2858.86   0.0000   0.0000  414.666  2858.86  ?   ?    45.740   20.074 0.000000 20.07437 
1 1 1    9    6   19 o  103.811   7.6230  8980.69  1273.44 10204.92  2088.05  8255.70  1606.85  108.533   12.077   98.427   10.223 10.10552 15.82286 
1 1 1    9    7    0 o  176.728   7.2479 25466.24  2075.74 23356.22  3745.07 26401.87  2493.84  167.302   13.940  179.722   8.5627 -12.41992 16.36008 
1 1 1    9    7    1 o  241.669   8.6508 47769.61  3387.91 49658.20  5958.44 46867.34  4118.44  243.617   15.168  238.802   10.642 4.814621 18.52914 
1 1 1    9    7    2 o  181.680   8.5802 27009.88  2526.15   0.0000   0.0000 27009.88  2526.15  ?   ?   181.680   8.5802 0.000000 8.580195 
1 1 1    9    7    3 o  168.570   8.3366 23258.81  2277.33   0.0000   0.0000 23258.81  2277.33  ?   ?   168.570   8.3366 0.000000 8.336611 
1 1 1    9    7    4 o  155.934   11.101 20187.35  2786.84 20187.35  2786.84   0.0000   0.0000  155.934   11.101  ?   ?  0.000000 11.10097 
1 1 1    9    7    5 o  167.752   11.621 23447.82  3139.61 23447.82  3139.61   0.0000   0.0000  167.752   11.621  ?   ?  0.000000 11.62083 
1 1 1    9    7    6 o   93.735   9.3981  7308.59  1408.34  7308.59  1408.34   0.0000   0.0000   93.735   9.3981  ?   ?  0.000000 9.398124 
1 1 1    9    7    7 o  175.788   13.024 26028.58  3683.87   0.0000   0.0000 26028.58  3683.87  ?   ?   175.788   13.024 0.000000 13.02448 
1 1 1    9    7    8 f  272.992   9.5605 61559.04  4229.48 66020.40  7305.43 59309.74  5187.23  277.288   16.330  266.492   12.011 10.79584 20.27155 
1 1 1    9    7    9 o  154.572   5.8329 19513.51  1461.08 19495.81  2036.22 19532.30  2097.72  153.701   8.2047  153.760   8.4511 -0.5920410E-01 11.77877 
1 1 1    9    7   10 o   39.066   7.7837  1298.99  475.460  1356.88  672.976  1241.30  671.830   39.641   10.361   38.005   10.540 1.636082 14.77950 
1 1 1    9    7   11 o  148.658   6.3484 18103.82  1529.36 18494.01  2592.70 17895.60  1893.94  148.344   10.861  147.135   7.9730 1.209061 13.47304 
1 1 1    9    7   12 o  106.548   9.1945  9446.12  1572.01   0.0000   0.0000  9446.12  1572.01  ?   ?   106.548   9.1945 0.000000 9.194530 
1 1 1    9    7   13 o   83.159   7.3900  5715.17  985.508  5367.83  1587.75  5932.86  1256.94   79.038   12.837   84.253   9.3645 -5.215271 15.88940 
1 1 1    9    7   14 o   63.620   6.9419  3363.26  704.086  3130.50  1196.47  3486.57  870.834   59.728   12.749   64.386   8.5582 -4.658283 15.35547 
1 1 1    9    7   15 o   40.244   14.840  1195.02  1276.42  1195.02  1276.42   0.0000   0.0000   40.244   14.840  ?   ?  0.000000 14.84015 
1 1 1    9    7   16 o   49.297   14.485  2178.08  1233.60  2131.88  1337.10  2442.34  3197.68   48.923   15.234   57.045   22.825 -8.122570 27.44136 
1 1 1    9    7   17 o   58.871   6.3465  2894.82  595.902  2875.56  849.279  2913.50  836.337   57.682   9.4101   58.153   9.1792 -0.4714012 13.14567 
1 1 1    9    7   18 o   21.647   9.7120 -278.9920  706.834 -653.0063  1470.16 -166.5428  806.118   30.220   13.738   24.070   10.609 6.149855 17.35757 
1 1 1    9    8    0 o   75.514   6.9872  4692.46  845.356  3934.40  1015.37  6404.96  1526.10   68.631   9.3746   87.482   11.009 -18.85094 14.45940 
1 1 1    9    8    1 o  184.762   8.7354 27987.23  2615.49 27322.53  3603.35 28727.38  3802.37  181.112   12.351  185.577   12.720 -4.465424 17.73014 
1 1 1    9    8    2 o  188.058   8.8946 29030.33  2710.67 28343.37  3708.38 29818.47  3972.12  184.278   12.492  188.778   13.064 -4.500244 18.07562 
1 1 1    9    8    3 o  124.225   12.364 12957.57  2455.96   0.0000   0.0000 12957.57  2455.96  ?   ?   124.225   12.364 0.000000 12.36412 
1 1 1    9    8    5 o  201.692   7.4167 33326.54  2424.12 32686.71  2923.64 34734.00  4336.25  199.212   9.0564  203.099   13.248 -3.887939 16.04726 
1 1 1    9    8    6 o   86.735   7.3309  6206.21  1020.74  6206.21  1020.74   0.0000   0.0000   86.735   7.3309  ?   ?  0.000000 7.330853 
1 1 1    9    8    7 o  121.248   7.2665 12091.58  1421.17 12000.15  2147.37 12162.84  1895.75  119.574   11.213  120.891   9.7600 -1.316719 14.86559 
1 1 1    9    8    8 o  107.446   5.1415  9414.53  895.232  9721.81  1238.97  9078.83  1294.99  108.653   7.0752  104.832   7.6762 3.820366 10.43944 
1 1 1    9    8    9 o   22.379   9.1854  148.383  533.340  268.947  1010.09  101.776  628.022   30.389   12.574   23.526   9.8394 6.863079 15.96636 
1 1 1    9    8   10 o  186.109   12.946 29477.56  3879.98 29477.56  3879.98   0.0000   0.0000  186.109   12.946  ?   ?  0.000000 12.94552 
1 1 1    9    8   11 o  105.410   6.8570  9139.96  1164.93  9591.22  1730.01  8765.60  1575.71  107.081   10.089  102.483   9.5997 4.597878 13.92600 
1 1 1    9    8   12 o  160.896   6.7289 21193.03  1754.47 21185.00  2207.22 21206.81  2891.48  160.151   8.5355  159.112   11.287 1.038895 14.15123 
1 1 1    9    8   13 o  103.582   5.8971  8809.39  985.774  8482.18  1324.52  9215.69  1475.93  101.028   8.1599  105.142   8.7416 -4.114464 11.95821 
1 1 1    9    8   14 o   43.165   14.421  1569.00  1184.55  1609.15  1257.90  1254.52  3520.42   43.848   14.859   53.858   22.946 -10.01071 27.33735 
1 1 1    9    8   15 o  116.741   5.7060 11177.60  1079.46 11196.45  1443.22 11153.68  1626.31  116.021   7.7202  115.370   8.7642 0.6502686 11.67956 
1 1 1    9    8   16 o   89.682   6.8907  6706.81  993.777  7442.71  1698.28  6323.60  1225.50   92.221   11.622   86.261   8.8945 5.960098 14.63495 
1 1 1    9    8   17 o   26.475   9.8552  470.522  565.537   93.733  933.772  688.798  710.713   27.751   11.820   30.644   11.108 -2.892590 16.22039 
1 1 1    9    9    0 o  194.443   6.5438 30868.85  2061.96 32035.25  2935.61 29733.04  2896.87  197.360   9.1788  190.065   9.4052 7.294144 13.14185 
1 1 1    9    9    1 o   89.281   5.4639  6518.46  786.723  6207.27  1116.09  6825.77  1109.13   86.648   8.0401   90.990   7.5912 -4.342354 11.05761 
1 1 1    9    9    2 o  219.274   7.0093 39330.94  2490.69 39137.04  3525.03 39524.27  3519.72  217.670   9.9933  218.771   9.9280 -1.101364 14.08653 
1 1 1    9    9    3 o   27.562   9.2696  588.179  489.472  503.754  674.217  682.263  711.744   28.503   10.731   30.994   11.132 -2.491932 15.46180 
1 1 1    9    9    4 o   88.934   6.8683  6508.88  982.192  5404.98  1837.57  6950.40  1162.13   78.716   14.952   91.698   7.8976 -12.98242 16.90975 
1 1 1    9    9    5 o  160.175   8.7086 21188.65  2251.98   0.0000   0.0000 21188.65  2251.98  ?   ?   160.175   8.7086 0.000000 8.708598 
1 1 1    9    9    6 f  216.605   9.8726 38884.89  3465.41 36956.99  4745.74 41087.16  5072.20  208.324   14.141  219.555   14.335 -11.23131 20.13595 
1 1 1    9    9    7 o   57.066   14.799  2889.11  1380.04  2889.11  1380.04   0.0000   0.0000   57.066   14.799  ?   ?  0.000000 14.79854 
1 1 1    9    9    8 o   40.604   10.067  1426.73  659.101  1679.96  1211.12  1320.18  785.626   44.667   14.566   39.252   11.567 5.415245 18.59999 
1 1 1    9    9    9 o   67.603   7.7947  3810.66  838.290  3164.15  1367.34  4200.00  1061.10   59.745   14.311   70.552   9.5243 -10.80693 17.19063 
1 1 1    9    9   10 o  112.480   5.5551 10324.92  1012.57 10406.77  1371.47 10226.84  1501.30  112.336   7.5781  111.136   8.3980 1.200157 11.31165 
1 1 1    9    9   11 o  167.132   7.9326 22969.34  2148.48 29267.89  3232.22 17983.46  2875.75  187.264   10.695  145.946   12.273 41.31830 16.27946 
1 1 1    9    9   12 f   63.778   15.175  3653.09  1545.64  3653.09  1545.64   0.0000   0.0000   63.778   15.175  ?   ?  0.000000 15.17490 
1 1 1    9    9   13 o   71.196   13.795  4507.28  1534.16  4507.28  1534.16   0.0000   0.0000   71.196   13.795  ?   ?  0.000000 13.79547 
1 1 1    9    9   14 o   43.123   9.3495  1612.79  634.529  1700.77  924.881  1534.56  872.156   43.896   12.436   41.840   12.147 2.056046 17.38342 
1 1 1    9    9   15 o   76.268   7.6478  4895.27  932.480  5297.40  1564.37  4673.65  1161.35   76.845   13.028   73.553   10.003 3.291443 16.42476 
1 1 1    9    9   16 o   24.164   9.9153  198.886  621.257  104.097  1270.04  228.702  712.294   31.825   13.676   25.797   10.605 6.028349 17.30602 
1 1 1    9   10    0 o   91.256   5.5214  6813.41  812.680  6303.50  1146.59  7328.18  1152.04   87.242   8.2065   94.257   7.6070 -7.014938 11.18983 
1 1 1    9   10    1 o  178.399   6.2696 25995.73  1812.56 26456.89  2574.75 25542.66  2552.08  179.260   8.8633  175.880   8.9841 3.379486 12.62030 
1 1 1    9   10    2 o   66.846   9.0048  3745.02  950.627  5540.43  1856.28  3106.77  1106.77   79.705   14.920   60.080   11.789 19.62547 19.01518 
1 1 1    9   10    3 o  140.668   8.1114 16316.25  1841.21 17526.80  2868.77 15468.31  2400.97  144.183   12.399  135.968   10.991 8.214859 16.56856 
1 1 1    9   10    4 o  105.723   12.228  9485.21  2056.35  9485.21  2056.35   0.0000   0.0000  105.723   12.228  ?   ?  0.000000 12.22823 
1 1 1    9   10    5 o   24.065   9.7777  205.605  596.706  445.924  1205.86  127.677  686.669   34.011   13.868   24.742   10.313 9.268768 17.28277 
1 1 1    9   10    6 o   61.087   10.467  3194.87  998.882   0.0000   0.0000  3194.87  998.882  ?   ?    61.087   10.467 0.000000 10.46699 
1 1 1    9   10    7 o   68.348   6.5918  3865.22  721.053  3701.82  1116.45  3982.15  944.440   65.732   10.860   68.881   8.6518 -3.148880 13.88528 
1 1 1    9   10    8 o  123.388   10.482 12758.44  2076.11 12758.44  2076.11   0.0000   0.0000  123.388   10.482  ?   ?  0.000000 10.48222 
1 1 1    9   10    9 o  128.213   11.749 13845.90  2413.92 13845.90  2413.92   0.0000   0.0000  128.213   11.749  ?   ?  0.000000 11.74874 
1 1 1    9   10   10 o  137.452   10.792 15848.05  2384.46 12126.38  2658.60 31153.34  5391.44  118.675   14.100  187.930   17.920 -69.25473 22.80243 
1 1 1    9   10   11 o   37.570   14.639  851.471  1284.30  851.471  1284.30   0.0000   0.0000   37.570   14.639  ?   ?  0.000000 14.63893 
1 1 1    9   10   12 f  131.043   6.1003 14099.61  1295.45 14152.14  1752.45 14036.32  1923.56  130.297   8.3434  129.355   9.2370 0.9416962 12.44732 
1 1 1    9   10   13 o   75.576   6.8462  4750.20  829.377  4327.58  1140.74  5224.11  1207.98   70.998   10.208   78.310   9.7285 -7.311813 14.10153 
1 1 1    9   10   14 o   73.515   7.1724  4533.88  843.586  3987.24  1141.54  5191.58  1252.14   67.461   10.807   77.429   10.230 -9.968529 14.88053 
1 1 1    9   10   15 o   53.468   10.213  2495.26  852.665  2671.93  1506.88  2412.05  1034.15   53.690   16.067   51.820   12.467 1.870514 20.33655 
1 1 1    9   11    1 o   34.809   12.152  919.065  843.220   0.0000   0.0000  919.065  843.220  ?   ?    34.809   12.152 0.000000 12.15213 
1 1 1    9   11    2 o   56.455   10.645  2734.81  938.148  3464.00  2015.18  2533.05  1060.02   62.114   18.579   53.885   12.397 8.228519 22.33529 
1 1 1    9   11    3 o  126.876   8.0828 13318.13  1653.21 12456.71  2575.48 13921.81  2156.03  120.536   13.413  128.870   10.413 -8.334236 16.98023 
1 1 1    9   11    4 o  191.010   6.6599 29929.26  2061.47 29130.88  2877.95 30770.55  2954.26  187.025   9.5273  192.473   9.4716 -5.447220 13.43430 
1 1 1    9   11    5 o   96.944   12.909  8087.11  1977.54  8087.11  1977.54   0.0000   0.0000   96.944   12.909  ?   ?  0.000000 12.90858 
1 1 1    9   11    6 o  136.246   6.5017 15204.13  1435.51 15508.03  1848.94 14742.95  2277.71  136.876   8.3760  132.566   10.694 4.310150 13.58341 
1 1 1    9   11    7 o   46.361   21.079 -1326.7520  3462.28   0.0000   0.0000 -1326.7520  3462.28  ?   ?    46.361   21.079 0.000000 21.07871 
1 1 1    9   11    8 o  208.721   20.339 38994.21  6791.98   0.0000   0.0000 38994.21  6791.98  ?   ?   208.721   20.339 0.000000 20.33892 
1 1 1    9   11    9 o   43.535   14.034  1600.41  1126.13  1600.41  1126.13   0.0000   0.0000   43.535   14.034  ?   ?  0.000000 14.03387 
1 1 1    9   11   10 o  175.807   9.1586 25854.18  2600.25 25854.18  2600.25   0.0000   0.0000  175.807   9.1586  ?   ?  0.000000 9.158561 
1 1 1    9   11   11 o   22.592   9.6478   16.166  624.967 -34.9708  924.825   59.145  847.857   26.840   11.602   26.438   11.262 0.4015026 16.16948 
1 1 1    9   11   12 o  101.376   7.5512  8573.08  1231.64  8721.15  2093.87  8494.75  1522.97   99.365   13.340  100.083   9.5042 -0.7178802 16.37980 
1 1 1    9   11   13 o   64.555   9.8673  3617.27  999.472  3915.08  1833.92  3491.44  1192.06   63.472   17.339   62.351   12.235 1.121010 21.22059 
1 1 1    9   11   14 o   30.475   11.762  573.920  823.080  459.407  1522.65  621.194  978.334   36.453   15.288   32.488   12.744 3.965885 19.90320 
1 1 1    9   12    0 o  163.755   6.3024 21958.76  1672.47 21806.16  2382.08 22107.11  2348.72  162.021   9.1095  163.224   8.9133 -1.202713 12.74481 
1 1 1    9   12    1 o  223.406   8.4475 41237.80  3058.30 40121.46  5161.42 41841.79  3796.54  215.621   14.862  223.883   10.464 -8.261063 18.17651 
1 1 1    9   12    2 f   73.115   7.3738  4438.96  861.756  4477.73  1306.72  4409.12  1146.37   72.218   11.555   72.124   10.084 0.9468842E-01 15.33652 
1 1 1    9   12    3 o  111.321   9.2029 10333.75  1645.30  9832.20  1908.93 11782.70  3244.61  107.888   11.076  114.656   18.060 -6.767776 21.18581 
1 1 1    9   12    4 o  102.123   10.621  8769.79  1731.92  8968.12  1932.01  7958.34  3907.92  102.853   11.805   90.442   25.541 12.41129 28.13737 
1 1 1    9   12    6 o  152.558   11.873 19585.27  2912.07 20473.88  3357.00 16883.61  5853.41  155.179   13.483  130.813   28.425 24.36612 31.46044 
1 1 1    9   12    7 o   66.827   12.538  3880.51  1307.93   0.0000   0.0000  3880.51  1307.93  ?   ?    66.827   12.538 0.000000 12.53799 
1 1 1    9   12    8 o  140.883   10.224 16724.16  2318.19   0.0000   0.0000 16724.16  2318.19  ?   ?   140.883   10.224 0.000000 10.22352 
1 1 1    9   12    9 o   88.840   10.181  6712.75  1439.32   0.0000   0.0000  6712.75  1439.32  ?   ?    88.840   10.181 0.000000 10.18128 
1 1 1    9   12   10 o   35.077   13.169  848.933  1014.03  848.933  1014.03   0.0000   0.0000   35.077   13.169  ?   ?  0.000000 13.16898 
1 1 1    9   12   12 o   44.152   12.434  1760.04  927.473   0.0000   0.0000  1760.04  927.473  ?   ?    44.152   12.434 0.000000 12.43372 
1 1 1    9   12   13 o   77.310   8.6025  5058.78  1059.47  2985.91  1451.36  7423.39  1550.14   56.736   15.394   92.952   10.474 -36.21513 18.61896 
1 1 1    9   13    0 o  186.991   16.426 30382.44  4927.02   0.0000   0.0000 30382.44  4927.02  ?   ?   186.991   16.426 0.000000 16.42602 
1 1 1    9   13    1 o   90.822   9.8171  6908.17  1421.89  7332.27  1628.54  5548.03  2916.48   93.228   10.991   77.178   22.156 16.04951 24.73244 
1 1 1    9   13    2 o   90.128   10.437  6827.28  1496.11  6887.69  1714.53  6634.47  3063.14   90.005   12.058   84.358   22.131 5.646866 25.20268 
1 1 1    9   13    3 o   93.703   11.540  7428.80  1715.24   0.0000   0.0000  7428.80  1715.24  ?   ?    93.703   11.540 0.000000 11.53967 
1 1 1    9   13    4 o  268.157   9.2372 59470.50  4014.06 64975.52  4985.53 49325.00  6768.12  279.096   11.023  237.337   17.725 41.75844 20.87321 
1 1 1    9   13    5 o   48.198   16.209  1947.35  1496.63   0.0000   0.0000  1947.35  1496.63  ?   ?    48.198   16.209 0.000000 16.20887 
1 1 1    9   13    6 o  145.391   6.7892 17393.07  1599.61 17348.17  2145.62 17449.24  2400.09  143.999   9.2435  143.842   10.366 0.1573029 13.88867 
1 1 1    9   13    7 o   69.281   8.3396  4040.42  917.493  3859.74  1263.54  4241.92  1334.42   66.341   12.203   69.591   12.282 -3.249672 17.31310 
1 1 1    9   13    8 o   69.750   10.235  4169.35  1122.43  3930.68  2028.45  4274.67  1347.53   64.629   18.454   69.822   12.362 -5.192574 22.21171 
1 1 1    9   13   10 o  146.382   11.676 18714.63  2746.68   0.0000   0.0000 18714.63  2746.68  ?   ?   146.382   11.676 0.000000 11.67599 
1 1 1    9   13   11 o  170.441   12.050 25255.27  3306.68 27183.82  3904.35 20362.46  6218.89  174.942   13.886  132.106   29.763 42.83652 32.84321 
1 1 1    9   13   12 o  141.025   13.668 17613.89  3084.41 17613.89  3084.41   0.0000   0.0000  141.025   13.668  ?   ?  0.000000 13.66800 
1 1 1    9   14    0 o  280.790   10.867 65618.88  4944.58 91661.62  7499.21 45589.63  6576.65  328.937   14.068  228.374   17.914 100.5625 22.77814 
1 1 1    9   14    1 o   60.215   25.756  1282.76  4467.13  1282.76  4467.13   0.0000   0.0000   60.215   25.756  ?   ?  0.000000 25.75587 
1 1 1    9   14    2 o  108.010   7.5820  9647.90  1318.69  8330.58  1712.05 11569.39  2067.71   99.271   10.817  117.071   11.029 -17.79919 15.44845 
1 1 1    9   14    3 o  133.010   6.8566 14584.94  1472.88 13509.28  1984.38 15904.54  2197.89  126.899   9.7236  137.652   9.9195 -10.75303 13.89044 
1 1 1    9   14    4 o  170.139   7.0783 23871.04  1951.58 22656.44  2600.89 25436.04  2952.30  164.174   9.8211  173.510   10.550 -9.336014 14.41366 
1 1 1    9   14    5 o   31.698   13.099  340.899  1094.08  134.874  2160.60  411.945  1268.77   40.664   17.656   34.082   14.097 6.582222 22.59279 
1 1 1    9   14    6 o   92.969   9.4308  7300.10  1401.17  6768.77  2380.52  7581.75  1733.20   85.324   17.793   93.793   11.654 -8.469772 21.26979 
1 1 1    9   14    7 o   29.473   12.278  258.568  972.432  440.558  2010.11  202.962  1111.10   40.455   17.290   30.708   12.979 9.746778 21.61902 
1 1 1    9   14    8 o   29.265   11.373  520.206  773.595  238.387  1098.12  797.865  1089.98   30.567   12.910   34.814   13.508 -4.247158 18.68508 
1 1 1    9   14    9 o   97.562   7.1515  7950.37  1122.79  7435.26  1557.94  8507.06  1619.59   92.724   10.556   99.451   10.193 -6.727112 14.67455 
1 1 1    9   15    0 o  111.634   7.7765 10350.76  1398.03 10121.02  1990.40 10574.48  1964.09  108.854   11.455  111.500   11.014 -2.645660 15.89126 
1 1 1    9   15    1 o   81.781   11.425  5758.53  1472.81  4891.95  3251.30  5982.26  1652.03   70.708   23.890   82.825   12.715 -12.11694 27.06268 
1 1 1    9   15    2 o   99.323   10.212  8360.02  1620.31  7376.19  2977.49  8773.95  1931.32   87.302   21.247  100.939   12.045 -13.63717 24.42362 
1 1 1    9   15    3 o  108.905   16.864 10750.24  2879.97 10750.24  2879.97   0.0000   0.0000  108.905   16.864  ?   ?  0.000000 16.86383 
1 1 1    9   15    4 o  202.452   10.468 34731.69  3422.73 32700.61  5097.09 36399.68  4619.09  190.152   16.711  203.728   14.077 -13.57571 21.84993 
1 1 1    9   15    5 o   77.477   10.981  5219.71  1340.05  4586.58  2419.07  5500.01  1609.58   67.733   20.378   78.484   13.118 -10.75170 24.23508 
1 1 1    9   15    6 o   83.019   9.9208  5943.03  1308.25  5785.18  2418.85  6008.30  1555.37   75.809   19.559   82.377   12.004 -6.567490 22.94916 
1 1 1    9   15    7 o   31.632   14.073 -256.1734  1451.29 -178.4772  1520.65 -1050.0200  4860.69   32.749   14.495   51.272   23.900 -18.52337 27.95215 
1 1 1    9   15    8 o   26.208   12.768 -2769.6189  1748.81 -2769.6189  1748.81   0.0000   0.0000   26.208   12.768  ?   ?  0.000000 12.76787 
1 1 1    9   16    0 o  146.449   10.531 18189.83  2482.50 18392.67  4457.81 18098.64  2988.84  139.344   20.341  144.496   12.900 -5.152161 24.08639 
1 1 1    9   16    1 o   68.933   10.144  4087.95  1099.26  3735.58  1510.19  4485.03  1603.14   63.908   14.863   70.316   14.549 -6.407616 20.79840 
1 1 1    9   16    2 o  102.504   10.862  9068.85  1776.75  8142.54  1932.68 14124.43  4515.10   95.999   12.738  115.120   24.925 -19.12091 27.99089 
1 1 1    9   16    3 o   66.433   9.4942  3804.69  993.044  3344.40  1306.52  4434.36  1528.12   60.400   13.667   69.581   14.036 -9.181892 19.59126 
1 1 1    9   16    6 o  106.104   16.035 10316.51  2671.18  9885.89  2822.01 14024.90  8281.43  102.667   17.595   95.735   37.209 6.932098 41.15934 
1 1 1    9   17    0 o  113.896   10.771 11174.91  1964.47 10533.68  2174.00 14028.75  4586.36  109.466   12.478  113.856   25.492 -4.389908 28.38223 
1 1 1    9   17    1 o  123.080   11.022 13032.08  2175.04 13163.69  2439.12 12521.14  4806.01  122.753   12.433  105.277   27.770 17.47586 30.42644 
1 1 1    9   17    2 o   54.931   25.140 -200.5674  5030.14   0.0000   0.0000 -200.5674  5030.14  ?   ?    54.931   25.140 0.000000 25.14034 
1 1 1    9   17    3 o   84.111   34.042  9284.57  7202.54   0.0000   0.0000  9284.57  7202.54  ?   ?    84.111   34.042 0.000000 34.04248 
1 1 1   10  -18    0 f   70.910   6.7816  4201.52  769.785  5939.85  1127.13  2681.88  1053.84   83.797   8.4138   54.617   12.213 29.18016 14.83078 
1 1 1   10  -18    1 o   24.611   9.6795  321.608  565.821  341.673  627.394  234.169  1309.68   25.692   10.165   32.923   14.011 -7.231464 17.30930 
1 1 1   10  -18    2 o   18.396   8.0358 -73.9165  453.369  151.969  543.071 -593.3630  823.536   22.390   9.2385   21.626   9.9967 0.7635708 13.61192 
1 1 1   10  -18    3 o   51.942   15.247  2485.51  1367.42   0.0000   0.0000  2485.51  1367.42  ?   ?    51.942   15.247 0.000000 15.24680 
1 1 1   10  -18    4 o   73.959   11.135  4761.22  1293.18  1554.94  2326.98  6193.91  1555.49   48.162   19.400   84.245   11.710 -36.08298 22.66026 
1 1 1   10  -18    5 o   27.151   11.429  150.310  856.120   0.0000   0.0000  150.310  856.120  ?   ?    27.151   11.429 0.000000 11.42933 
1 1 1   10  -18    6 o  158.526   10.726 21405.54  2739.18 13478.66  4633.91 25662.94  3396.01  112.989   25.866  172.397   12.235 -59.40818 28.61378 
1 1 1   10  -18    7 o   58.572   12.306  3042.10  1130.96 -5414.1938  4060.78  3753.18  1177.55   39.916   19.448   65.537   11.507 -25.62064 22.59745 
1 1 1   10  -18    8 o  193.128   8.3942 31052.35  2627.13 85313.12  5864.71 17430.76  2938.44  316.513   11.434  141.640   12.945 174.8736 17.27168 
1 1 1   10  -17    0 o  121.286   9.8315 12626.18  1915.72 12626.18  1915.72   0.0000   0.0000  121.286   9.8315  ?   ?  0.000000 9.831456 
1 1 1   10  -17    1 o   51.982   6.6303  2273.23  545.801  2196.98  765.415  2352.11  778.510   50.073   9.7836   51.917   9.6073 -1.843990 13.71201 
1 1 1   10  -17    2 o  145.744   7.5203 17740.54  1770.11 17689.58  2451.78 17796.02  2558.25  143.436   10.623  143.505   11.087 -0.6855774E-01 15.35490 
1 1 1   10  -17    3 o   60.356   12.489  3270.54  1181.26   0.0000   0.0000  3270.54  1181.26  ?   ?    60.356   12.489 0.000000 12.48901 
1 1 1   10  -17    4 o  105.376   11.688  9676.75  1962.25   0.0000   0.0000  9676.75  1962.25  ?   ?   105.376   11.688 0.000000 11.68784 
1 1 1   10  -17    5 o   83.654   9.9941  6011.37  1328.02  4632.58  2304.73  6696.71  1624.88   68.242   19.727   87.442   11.766 -19.20036 22.96876 
1 1 1   10  -17    6 o  139.767   7.3894 16282.93  1667.72 25995.01  5925.31 15447.36  1737.98  158.526   23.800  135.837   7.9298 22.68919 25.08630 
1 1 1   10  -17    7 o  116.610   11.495 11794.07  2143.87   0.0000   0.0000 11794.07  2143.87  ?   ?   116.610   11.495 0.000000 11.49450 
1 1 1   10  -17    8 o   55.711   5.9457  2582.32  528.495  2368.43  629.031  3095.68  974.509   52.900   7.5521   59.604   10.471 -6.703846 12.91052 
1 1 1   10  -16    0 o  119.848   5.8878 11796.47  1143.51 13039.23  2177.68 11323.34  1343.67  123.543   10.992  116.851   7.1300 6.692116 13.10202 
1 1 1   10  -16    1 f   47.418   8.5017  1924.08  629.285   0.0000   0.0000  1924.08  629.285  ?   ?    47.418   8.5017 0.000000 8.501662 
1 1 1   10  -16    2 o  123.976   7.4470 12752.81  1489.22 13574.26  2360.07 12209.35  1919.65  125.809   11.710  120.200   9.9444 5.608856 15.36311 
1 1 1   10  -16    3 o  137.737   6.4028 15599.63  1429.15 15032.89  2647.10 15832.78  1697.87  132.031   12.522  138.151   7.6133 -6.119827 14.65454 
1 1 1   10  -16    4 o  125.539   11.287 13432.11  2271.69   0.0000   0.0000 13432.11  2271.69  ?   ?   125.539   11.287 0.000000 11.28709 
1 1 1   10  -16    5 o   42.662   11.780  1593.86  841.211  1415.07  1834.68  1641.45  946.572   45.432   17.554   43.330   12.676 2.102245 21.65212 
1 1 1   10  -16    6 o  109.043   6.8836  9825.51  1210.13   0.0000   0.0000  9825.51  1210.13  ?   ?   109.043   6.8836 0.000000 6.883567 
1 1 1   10  -16    7 o   36.827   6.4020  1145.28  368.202  1144.77  444.207  1146.40  658.207   36.550   7.7405   36.484   10.541 0.6668091E-01 13.07757 
1 1 1   10  -16    8 o  125.835   10.100 13376.69  2042.24   0.0000   0.0000 13376.69  2042.24  ?   ?   125.835   10.100 0.000000 10.10007 
1 1 1   10  -15    0 o  132.530   7.2653 14525.90  1554.40   0.0000   0.0000 14525.90  1554.40  ?   ?   132.530   7.2653 0.000000 7.265283 
1 1 1   10  -15    1 o   84.327   10.180  6028.46  1362.95  6028.46  1362.95   0.0000   0.0000   84.327   10.180  ?   ?  0.000000 10.17965 
1 1 1   10  -15    2 o  128.171   9.8112 13775.74  2022.36   0.0000   0.0000 13775.74  2022.36  ?   ?   128.171   9.8112 0.000000 9.811200 
1 1 1   10  -15    3 o   32.765   9.5352  912.448  536.880  912.448  536.880   0.0000   0.0000   32.765   9.5352  ?   ?  0.000000 9.535249 
1 1 1   10  -15    4 o   21.866   7.5102  360.868  321.429  257.485  353.262  858.183  774.800   20.582   7.7635   33.428   11.650 -12.84621 13.99967 
1 1 1   10  -15    5 o   89.912   5.6284  6638.59  815.943  6639.23  997.071  6637.30  1419.69   89.613   6.9195   88.634   10.062 0.9786377 12.21192 
1 1 1   10  -15    6 f  114.468   10.086 11030.86  1851.80   0.0000   0.0000 11030.86  1851.80  ?   ?   114.468   10.086 0.000000 10.08591 
1 1 1   10  -15    7 o   53.768   5.8025  2394.38  497.566  3388.22  700.863  1384.49  706.499   63.827   6.8850   39.913   10.703 23.91369 12.72628 
1 1 1   10  -14    1 o   22.454   9.6221 -14.6260  625.577   0.0000   0.0000 -14.6260  625.577  ?   ?    22.454   9.6221 0.000000 9.622131 
1 1 1   10  -14    2 o   76.659   7.8319  4879.08  959.274  4879.08  959.274   0.0000   0.0000   76.659   7.8319  ?   ?  0.000000 7.831866 
1 1 1   10  -14    3 o   74.620   6.3542  4586.01  761.055  6098.20  1014.88  2642.95  1150.41   85.911   7.3608   54.976   13.099 30.93444 15.02557 
1 1 1   10  -14    4 o  127.537   7.2471 13377.87  1491.62 16084.13  2062.04 10407.45  2160.34  139.278   9.1876  110.867   12.228 28.41167 15.29489 
1 1 1   10  -14    6 o  117.458   9.8646 11494.64  1860.28   0.0000   0.0000 11494.64  1860.28  ?   ?   117.458   9.8646 0.000000 9.864622 
1 1 1   10  -14    7 o  165.203   11.053 22829.63  2941.86 22829.63  2941.86   0.0000   0.0000  165.203   11.053  ?   ?  0.000000 11.05253 
1 1 1   10  -13    0 o  139.574   10.385 16363.68  2332.08 16363.68  2332.08   0.0000   0.0000  139.574   10.385  ?   ?  0.000000 10.38493 
1 1 1   10  -13    1 o   58.465   7.4150  2856.36  686.736  2856.36  686.736   0.0000   0.0000   58.465   7.4150  ?   ?  0.000000 7.415035 
1 1 1   10  -13    2 o   88.705   5.9473  6467.74  849.972  6578.59  1138.25  6328.01  1277.92   88.966   7.9799   86.878   9.2177 2.088181 12.19205 
1 1 1   10  -13    3 o   76.045   3.9964  4719.03  490.762  4443.57  677.663  5022.84  711.669   73.505   5.7344   78.191   5.6546 -4.686111 8.053456 
1 1 1   10  -13    4 o  105.897   8.7123  9326.60  1481.84   0.0000   0.0000  9326.60  1481.84  ?   ?   105.897   8.7123 0.000000 8.712281 
1 1 1   10  -13    5 o   60.278   8.5640  3053.71  813.029   0.0000   0.0000  3053.71  813.029  ?   ?    60.278   8.5640 0.000000 8.563988 
1 1 1   10  -13    6 o  168.229   11.189 23684.96  3032.83 23684.96  3032.83   0.0000   0.0000  168.229   11.189  ?   ?  0.000000 11.18862 
1 1 1   10  -12    0 o  176.351   8.6987 25750.73  2485.93   0.0000   0.0000 25750.73  2485.93  ?   ?   176.351   8.6987 0.000000 8.698683 
1 1 1   10  -12    1 o  126.823   9.4193 13424.13  1922.03 13424.13  1922.03   0.0000   0.0000  126.823   9.4193  ?   ?  0.000000 9.419295 
1 1 1   10  -12    2 o  112.646   6.1021 10415.97  1109.75 10415.97  1109.75   0.0000   0.0000  112.646   6.1021  ?   ?  0.000000 6.102054 
1 1 1   10  -12    3 o  232.782   14.873 46684.93  5581.28   0.0000   0.0000 46684.93  5581.28  ?   ?   232.782   14.873 0.000000 14.87313 
1 1 1   10  -12    4 o   66.371   8.0596  3681.86  849.074  3681.86  849.074   0.0000   0.0000   66.371   8.0596  ?   ?  0.000000 8.059572 
1 1 1   10  -12    5 o   86.557   5.8325  6153.08  813.344  6893.98  1120.68  5328.49  1182.28   91.218   7.6520   79.660   9.3355 11.55834 12.07082 
1 1 1   10  -12    6 o  167.745   8.0530 23192.43  2189.10 25339.80  3079.79 20999.67  3112.17  173.761   10.994  157.436   12.296 16.32545 16.49426 
1 1 1   10  -11    0 o   17.849   6.2380  231.472  222.220  243.133  243.942  174.604  538.714   18.466   6.5292   22.785   9.2777 -4.319168 11.34488 
1 1 1   10  -11    1 o  135.119   10.100 15226.73  2195.49   0.0000   0.0000 15226.73  2195.49  ?   ?   135.119   10.100 0.000000 10.09978 
1 1 1   10  -11    2 o  157.626   7.8449 20418.42  2003.86   0.0000   0.0000 20418.42  2003.86  ?   ?   157.626   7.8449 0.000000 7.844863 
1 1 1   10  -11    3 o  202.031   12.951 34466.35  4217.72 34466.35  4217.72   0.0000   0.0000  202.031   12.951  ?   ?  0.000000 12.95081 
1 1 1   10  -11    4 o  181.415   8.2493 27082.66  2425.19 27082.66  2425.19   0.0000   0.0000  181.415   8.2493  ?   ?  0.000000 8.249294 
1 1 1   10  -11    5 o   34.122   5.6233  974.859  300.113  1069.34  376.283  809.695  497.517   35.564   6.7764   31.073   9.2172 4.490709 11.44010 
1 1 1   10  -10    0 o   27.799   6.6698  657.421  296.621  687.315  356.420  590.068  534.990   28.451   7.5902   28.010   9.6851 0.4410706 12.30497 
1 1 1   10  -10    1 o  122.811   9.2754 12513.85  1832.35 12513.85  1832.35   0.0000   0.0000  122.811   9.2754  ?   ?  0.000000 9.275368 
1 1 1   10  -10    2 o   55.188   8.6128  2563.33  745.123   0.0000   0.0000  2563.33  745.123  ?   ?    55.188   8.6128 0.000000 8.612777 
1 1 1   10  -10    4 o  266.609   9.1411 58587.21  3949.40 62356.33  6833.09 56696.45  4839.65  270.263   15.669  261.021   11.441 9.242523 19.40170 
1 1 1   10  -10    5 o   80.757   9.5480  5453.58  1225.36  5453.58  1225.36   0.0000   0.0000   80.757   9.5480  ?   ?  0.000000 9.547992 
1 1 1   10  -10   19 o   90.120   7.9610  6754.96  1150.68   0.0000   0.0000  6754.96  1150.68  ?   ?    90.120   7.9610 0.000000 7.960961 
1 1 1   10   -9    0 o   54.486   7.2522  2472.06  624.443  2472.06  624.443   0.0000   0.0000   54.486   7.2522  ?   ?  0.000000 7.252231 
1 1 1   10   -9    1 o  168.309   5.5797 23092.47  1521.86 22803.20  2146.67 23384.77  2157.84  166.735   7.9448  168.863   7.8855 -2.128113 11.19378 
1 1 1   10   -9    2 o   24.586   4.5194  507.136  173.428  554.733  232.648  447.605  260.182   25.584   5.7514   23.132   6.6105 2.451511 8.762267 
1 1 1   10   -9    3 o  119.610   6.4227 11716.69  1240.36  9912.88  1760.01 13496.60  1748.31  109.115   10.067  127.912   8.4825 -18.79691 13.16421 
1 1 1   10   -9    4 o  166.276   11.024 23020.31  2953.69   0.0000   0.0000 23020.31  2953.69  ?   ?   166.276   11.024 0.000000 11.02425 
1 1 1   10   -9    5 o   49.858   7.6952  2083.26  601.731   0.0000   0.0000  2083.26  601.731  ?   ?    49.858   7.6952 0.000000 7.695163 
1 1 1   10   -9   18 o   49.171   11.669  2123.82  915.874  2123.82  915.874   0.0000   0.0000   49.171   11.669  ?   ?  0.000000 11.66917 
1 1 1   10   -9   19 o   83.670   10.168  5948.61  1350.39  5948.61  1350.39   0.0000   0.0000   83.670   10.168  ?   ?  0.000000 10.16835 
1 1 1   10   -9   20 o  146.014   11.340 18022.42  2662.17 18022.42  2662.17   0.0000   0.0000  146.014   11.340  ?   ?  0.000000 11.33974 
1 1 1   10   -8    0 o  249.933   8.7422 51272.51  3540.77 52773.24  4328.23 48236.13  6156.53  252.819   10.564  238.366   16.031 14.45253 19.19917 
1 1 1   10   -8    1 o  122.614   4.4838 12222.47  890.937 12139.77  1252.54 12307.17  1267.55  121.829   6.3664  122.662   6.3989 -0.8333740 9.026462 
1 1 1   10   -8    2 o   71.448   4.2321  4162.96  487.824  4117.72  601.593  4249.84  833.599   70.931   5.2714   71.750   7.2697 -0.8190231 8.979714 
1 1 1   10   -8    3 f   81.289   5.4229  5404.00  710.258  5219.44  1018.02  5579.05  991.417   79.443   8.0173   82.257   7.5207 -2.813583 10.99262 
1 1 1   10   -8    4 o   56.556   3.8223  2609.90  348.257  2650.95  532.881  2579.29  460.112   56.733   5.8816   56.065   5.1208 0.6677742 7.798452 
1 1 1   10   -8    5 o  261.908   16.063 58284.36  6784.63   0.0000   0.0000 58284.36  6784.63  ?   ?   261.908   16.063 0.000000 16.06288 
1 1 1   10   -8    6 o  146.915   10.181 17897.49  2409.04   0.0000   0.0000 17897.49  2409.04  ?   ?   146.915   10.181 0.000000 10.18141 
1 1 1   10   -8   16 o   59.737   5.6378  2938.75  539.315  3304.58  901.166  2734.61  673.175   62.619   9.1506   57.257   7.4302 5.361881 11.78737 
1 1 1   10   -8   17 o   48.660   5.3306  1955.44  413.469  2183.47  625.641  1778.63  550.925   50.941   7.8294   45.907   7.6766 5.034126 10.96488 
1 1 1   10   -8   18 o   41.335   11.604  1480.02  809.108  1480.02  809.108   0.0000   0.0000   41.335   11.604  ?   ?  0.000000 11.60369 
1 1 1   10   -8   19 o  137.855   6.6021 15641.69  1474.88 16902.61  1717.22 12095.92  2879.64  142.821   7.4453  116.352   15.671 26.46882 17.34975 
1 1 1   10   -8   20 o   12.270   5.6943 -235.8572  271.151 -784.3726  1037.91 -195.6791  280.906   24.223   11.206   12.950   5.9321 11.27332 12.67945 
1 1 1   10   -7    0 o  217.244   7.4491 38543.03  2622.45 37010.64  3201.83 41666.06  4570.90  212.415   9.3016  223.892   12.650 -11.47615 15.70162 
1 1 1   10   -7    1 o  285.076   9.4875 66681.60  4382.99 61945.83  7574.96 69065.11  5373.94  270.330   17.384  289.297   11.463 -18.96664 20.82271 
1 1 1   10   -7    2 o  121.339   9.0507 12131.47  1766.86   0.0000   0.0000 12131.47  1766.86  ?   ?   121.339   9.0507 0.000000 9.050703 
1 1 1   10   -7    3 o  164.267   7.7385 22051.58  2059.98 17446.94  2917.10 26632.04  2909.43  144.601   12.574  179.738   10.029 -35.13623 16.08345 
1 1 1   10   -7    4 o  205.206   6.2590 34317.68  2081.39 33573.11  2955.96 35049.84  2931.24  202.341   9.0149  206.815   8.7461 -4.474426 12.56033 
1 1 1   10   -7    5 o  306.482   12.577 77974.30  6246.50 79318.27  8870.46 76652.28  8797.75  304.833   18.037  299.505   18.213 5.328796 25.63284 
1 1 1   10   -7    6 o  122.539   9.2086 12401.50  1815.24   0.0000   0.0000 12401.50  1815.24  ?   ?   122.539   9.2086 0.000000 9.208572 
1 1 1   10   -7   14 o   39.036   13.202  1202.66  992.953   0.0000   0.0000  1202.66  992.953  ?   ?    39.036   13.202 0.000000 13.20226 
1 1 1   10   -7   17 o   90.779   9.5189  6907.47  1379.48  6907.47  1379.48   0.0000   0.0000   90.779   9.5189  ?   ?  0.000000 9.518872 
1 1 1   10   -7   18 o   90.900   8.5932  6884.33  1250.82  7656.38  1477.93  4935.29  2348.24   95.564   9.6769   73.087   19.475 22.47681 21.74659 
1 1 1   10   -7   19 o   34.061   10.694  974.277  657.460  990.675  700.261  852.298  1909.84   34.488   11.061   42.410   17.391 -7.922089 20.61098 
1 1 1   10   -7   20 o   24.843   8.2545  486.828  388.270  224.657  1035.18  529.749  418.848   30.245   12.640   25.858   8.5725 4.387037 15.27241 
1 1 1   10   -7   21 o  119.840   9.4070 12018.51  1812.19   0.0000   0.0000 12018.51  1812.19  ?   ?   119.840   9.4070 0.000000 9.406963 
1 1 1   10   -6    0 o   81.750   4.4280  5443.79  584.426  6187.50  1017.80  5077.97  713.837   86.802   7.3035   78.814   5.6260 7.988365 9.219158 
1 1 1   10   -6    1 o  158.597   5.6859 20460.24  1461.33 22658.52  1826.67 16552.21  2435.55  166.765   6.7593  141.564   10.696 25.20116 12.65241 
1 1 1   10   -6    2 o  107.271   5.5910  9384.51  968.549  6115.20  1781.39 10756.58  1154.03   84.992   13.376  114.781   6.2276 -29.78932 14.75449 
1 1 1   10   -6    3 o  252.861   10.801 52561.53  4425.85 40335.06  6261.85 64766.62  6256.37  218.168   17.868  279.414   13.817 -61.24655 22.58731 
1 1 1   10   -6    4 o  125.167   9.2963 12904.35  1872.16 12904.35  1872.16   0.0000   0.0000  125.167   9.2963  ?   ?  0.000000 9.296329 
1 1 1   10   -6    5 o  154.085   6.0617 19333.92  1513.59 18257.26  1862.55 21427.52  2597.26  149.305   7.7244  161.227   9.9900 -11.92096 12.62804 
1 1 1   10   -6    6 o  210.635   13.166 36993.73  4471.41   0.0000   0.0000 36993.73  4471.41  ?   ?   210.635   13.166 0.000000 13.16562 
1 1 1   10   -6    7 o   40.448   8.0662  1385.59  510.174   0.0000   0.0000  1385.59  510.174  ?   ?    40.448   8.0662 0.000000 8.066194 
1 1 1   10   -6   13 o   41.507   7.3803  1454.42  478.233  1240.96  549.106  2124.93  973.189   38.031   9.0421   49.413   12.221 -11.38140 15.20278 
1 1 1   10   -6   14 o  140.966   10.138 16539.48  2300.56 16539.48  2300.56   0.0000   0.0000  140.966   10.138  ?   ?  0.000000 10.13848 
1 1 1   10   -6   15 o  127.475   7.9045 13366.42  1624.84 15991.85  2173.34 10039.26  2446.60  138.972   9.7114  108.489   14.262 30.48316 17.25440 
1 1 1   10   -6   16 o   34.681   7.1591  1019.90  389.016  2029.52  778.350  683.718  449.136   48.685   10.193   28.789   8.8067 19.89567 13.47023 
1 1 1   10   -6   17 o   83.218   5.0172  5667.60  673.444  5752.31  938.440  5577.67  966.990   83.452   7.0041   82.089   7.3468 1.363190 10.15050 
1 1 1   10   -6   18 o  111.833   5.4222 10211.98  982.651 10952.70  1281.66  9155.56  1530.60  115.349   6.8879  104.794   9.1034 10.55484 11.41561 
1 1 1   10   -6   19 o   89.815   8.4559  6744.33  1216.25   0.0000   0.0000  6744.33  1216.25  ?   ?    89.815   8.4559 0.000000 8.455927 
1 1 1   10   -6   20 o   34.620   8.4428  1033.86  469.410  1500.95  894.031  856.093  551.551   41.554   12.363   31.882   9.7604 9.672228 15.75108 
1 1 1   10   -5    0 o  241.946   10.485 47987.96  4110.94 47987.96  4110.94   0.0000   0.0000  241.946   10.485  ?   ?  0.000000 10.48493 
1 1 1   10   -5    1 o  127.568   5.7826 13232.90  1195.43 11550.48  1475.62 16445.33  2039.04  118.775   7.7081  141.591   8.9323 -22.81622 11.79836 
1 1 1   10   -5    2 o  139.652   5.9383 15862.28  1343.89 14537.74  1656.09 18416.41  2299.71  133.305   7.6990  149.737   9.5269 -16.43251 12.24893 
1 1 1   10   -5    3 o  174.057   11.335 24997.85  3179.84   0.0000   0.0000 24997.85  3179.84  ?   ?   174.057   11.335 0.000000 11.33529 
1 1 1   10   -5    4 o  103.020   6.2186  8668.99  1033.31  5599.26  1471.77 11653.04  1451.08   81.760   11.420  119.297   7.5448 -37.53738 13.68719 
1 1 1   10   -5    5 o  114.507   5.4530 10663.03  1011.86 14088.67  1462.24  7515.33  1401.67  131.300   6.8964   95.387   9.1812 35.91363 11.48277 
1 1 1   10   -5    6 o  219.122   7.9083 39227.15  2808.17 37249.69  3444.02 43149.69  4850.60  213.010   9.9772  227.796   13.196 -14.78619 16.54365 
1 1 1   10   -5    7 f  215.593   9.4237 38147.29  3292.40 37539.74  4677.47 38743.89  4635.12  211.973   13.690  215.522   13.337 -3.549072 19.11247 
1 1 1   10   -5    8 o  171.057   6.2792 23857.26  1740.62 22287.72  2973.94 24675.09  2146.73  163.842   11.269  173.707   7.6261 -9.865463 13.60723 
1 1 1   10   -5    9 o  142.255   10.574 16799.45  2420.24   0.0000   0.0000 16799.45  2420.24  ?   ?   142.255   10.574 0.000000 10.57426 
1 1 1   10   -5   10 o   82.604   7.8048  5637.78  1032.38   0.0000   0.0000  5637.78  1032.38  ?   ?    82.604   7.8048 0.000000 7.804777 
1 1 1   10   -5   11 o   33.001   7.6641  927.406  402.018  975.494  448.531  730.958  906.566   33.819   8.2563   33.495   12.476 0.3240547 14.96029 
1 1 1   10   -5   12 o  197.164   12.721 32652.22  4042.92 32652.22  4042.92   0.0000   0.0000  197.164   12.721  ?   ?  0.000000 12.72142 
1 1 1   10   -5   13 o  111.518   9.0642 10327.00  1623.90 10327.00  1623.90   0.0000   0.0000  111.518   9.0642  ?   ?  0.000000 9.064212 
1 1 1   10   -5   14 o  136.230   8.0457 15309.94  1768.32   0.0000   0.0000 15309.94  1768.32  ?   ?   136.230   8.0457 0.000000 8.045696 
1 1 1   10   -5   15 o   60.061   16.689  3173.38  1682.61   0.0000   0.0000  3173.38  1682.61  ?   ?    60.061   16.689 0.000000 16.68866 
1 1 1   10   -5   16 o  171.402   8.2376 24105.96  2288.10 24105.96  2288.10   0.0000   0.0000  171.402   8.2376  ?   ?  0.000000 8.237638 
1 1 1   10   -5   17 o  146.457   7.3142 17607.56  1735.93 18480.82  2580.35 16885.56  2346.25  148.562   10.792  142.200   10.250 6.361633 14.88393 
1 1 1   10   -5   18 o  162.580   6.8483 21684.57  1804.30 24879.94  3101.56 20050.04  2218.28  172.061   11.184  155.459   8.8418 16.60161 14.25710 
1 1 1   10   -5   19 o  139.223   5.9801 15881.27  1349.20 16482.25  1715.94 14908.07  2183.61  141.187   7.5270  133.139   10.198 8.047974 12.67520 
1 1 1   10   -5   20 o   57.161   20.270  2902.03  2352.82   0.0000   0.0000  2902.03  2352.82  ?   ?    57.161   20.270 0.000000 20.27015 
1 1 1   10   -5   21 o   92.723   6.4723  7089.15  966.429  7574.02  1823.79  6899.84  1139.58   93.842   12.288   91.117   7.7927 2.725235 14.55072 
1 1 1   10   -4    0 o  104.731   6.4579  8955.84  1090.68  9666.53  1661.54  8417.76  1445.77  108.349   9.5611  101.165   8.9098 7.183441 13.06905 
1 1 1   10   -4    1 o  162.973   5.7034 21586.93  1506.27 17963.50  2147.32 25097.01  2113.47  148.065   8.9919  175.537   7.4297 -27.47203 11.66421 
1 1 1   10   -4    2 o  214.807   6.7559 37551.91  2351.73 35061.71  3340.73 39998.26  3311.17  207.032   9.9574  221.273   9.2342 -14.24161 13.58014 
1 1 1   10   -4    3 o  227.581   7.0550 42176.13  2601.91 39598.62  3694.40 44712.88  3665.08  219.884   10.368  233.814   9.6729 -13.93021 14.17956 
1 1 1   10   -4    4 o  214.395   6.5179 37412.07  2264.53 37597.35  3223.25 37231.47  3182.19  214.432   9.2757  213.402   9.2018 1.030563 13.06570 
1 1 1   10   -4    5 o  110.083   8.9031  9970.33  1574.65  9970.33  1574.65   0.0000   0.0000  110.083   8.9031  ?   ?  0.000000 8.903072 
1 1 1   10   -4    6 o  327.824   13.228 88958.73  7027.54 84357.80  9899.49 93632.80  9977.85  314.840   19.499  332.465   18.594 -17.62476 26.94353 
1 1 1   10   -4    7 o  167.816   8.0747 23020.86  2195.92 24164.68  3050.56 21790.76  3163.53  170.936   11.072  161.950   12.142 8.986008 16.43264 
1 1 1   10   -4    8 f  166.934   7.8059 22787.26  2111.65 22293.29  2940.74 23313.10  3034.08  163.988   11.132  167.679   11.231 -3.691467 15.81298 
1 1 1   10   -4    9 o  113.364   9.7556 10652.05  1774.74   0.0000   0.0000 10652.05  1774.74  ?   ?   113.364   9.7556 0.000000 9.755595 
1 1 1   10   -4   10 o  140.353   7.0682 16143.65  1602.48 15004.54  2178.45 17486.90  2365.61  134.511   10.067  145.251   10.113 -10.74049 14.26945 
1 1 1   10   -4   11 o  130.160   6.3866 13830.71  1347.11   0.0000   0.0000 13830.71  1347.11  ?   ?   130.160   6.3866 0.000000 6.386590 
1 1 1   10   -4   12 o  128.127   6.7188 13456.16  1390.19 13456.16  1390.19   0.0000   0.0000  128.127   6.7188  ?   ?  0.000000 6.718836 
1 1 1   10   -4   13 o  138.531   7.0109 15757.59  1568.77 15757.59  1568.77   0.0000   0.0000  138.531   7.0109  ?   ?  0.000000 7.010871 
1 1 1   10   -4   14 o  125.040   6.6286 12832.80  1338.36 11678.60  1905.65 13956.23  1880.08  118.281   10.037  129.730   8.9986 -11.44870 13.47994 
1 1 1   10   -4   15 o  153.848   7.5402 19393.47  1879.89 16433.06  2670.53 22301.41  2646.76  140.014   11.882  164.003   10.007 -23.98888 15.53440 
1 1 1   10   -4   16 o   83.241   7.5402  5718.25  1006.09  5253.81  1120.19  7655.93  2288.04   79.481   8.8472   94.042   15.558 -14.56132 17.89720 
1 1 1   10   -4   17 f   87.173   14.553  6614.05  1983.33   0.0000   0.0000  6614.05  1983.33  ?   ?    87.173   14.553 0.000000 14.55271 
1 1 1   10   -4   18 o  189.747   9.4612 29884.46  2909.23 33697.13  4027.26 25723.54  4207.17  199.366   12.529  172.271   15.227 27.09560 19.71905 
1 1 1   10   -4   20 o  168.436   6.9946 23412.55  1909.22 25624.40  3242.64 22238.91  2362.05  173.139   11.624  162.982   8.9778 10.15665 14.68775 
1 1 1   10   -4   21 o  140.599   5.9132 16192.96  1347.30 17134.54  1877.98 15194.36  1933.99  143.737   8.0954  135.006   8.8896 8.730133 12.02332 
1 1 1   10   -3    0 o   63.803   6.6315  3346.20  675.644  2656.80  1113.67  3747.74  849.927   55.801   12.612   67.370   7.9373 -11.56947 14.90205 
1 1 1   10   -3    1 f  109.205   5.3558  9686.86  947.817  9080.59  1178.23 10798.70  1595.57  105.419   6.9356  114.756   8.6435 -9.336792 11.08209 
1 1 1   10   -3    2 o  216.516   8.2304 38212.89  2887.79 31498.29  3546.79 51418.15  4973.93  195.762   11.227  250.244   12.265 -54.48262 16.62793 
1 1 1   10   -3    3 o  189.576   6.9967 29252.79  2149.47 27488.84  2641.84 32707.43  3697.14  183.516   8.8833  199.371   11.492 -15.85533 14.52505 
1 1 1   10   -3    4 o  130.274   5.7490 13796.49  1213.68 13647.49  2164.61 13864.81  1465.76  128.669   10.472  130.313   6.9662 -1.644012 12.57747 
1 1 1   10   -3    5 o  161.605   5.9554 21241.76  1559.63 19026.32  2641.49 22427.44  1932.43  151.918   10.800  165.910   7.1874 -13.99211 12.97297 
1 1 1   10   -3    6 o   45.672   6.3043  1729.71  454.157  2104.71  950.159  1618.67  517.045   49.578   11.964   43.943   7.5318 5.635338 14.13698 
1 1 1   10   -3    7 o   72.846   5.2362  4337.05  614.003  4089.91  1122.91  4442.46  733.345   69.869   10.220   73.604   6.2061 -3.734947 11.95650 
1 1 1   10   -3    8 o   87.074   6.3341  6211.42  887.651   0.0000   0.0000  6211.42  887.651  ?   ?    87.074   6.3341 0.000000 6.334050 
1 1 1   10   -3    9 o   92.849   4.3398  7006.68  652.992  6828.61  899.187  7205.37  949.834   91.325   6.1111   93.793   6.2855 -2.468872 8.766582 
1 1 1   10   -3   10 o   85.363   4.9617  5949.78  683.401  5565.85  787.853  7116.61  1373.47   82.413   5.9390   92.572   9.2805 -10.15851 11.01814 
1 1 1   10   -3   11 o  283.146   9.8820 66129.77  4534.30 68407.70  7844.36 64986.75  5556.66  282.504   17.217  279.350   12.275 3.154053 21.14447 
1 1 1   10   -3   12 o  116.452   8.9691 11223.88  1679.57   0.0000   0.0000 11223.88  1679.57  ?   ?   116.452   8.9691 0.000000 8.969150 
1 1 1   10   -3   14 o  113.240   9.1481 10660.23  1664.42 10660.23  1664.42   0.0000   0.0000  113.240   9.1481  ?   ?  0.000000 9.148087 
1 1 1   10   -3   15 o  149.442   5.9905 18227.29  1450.75 17518.53  1796.34 19556.60  2460.12  145.991   7.6193  153.525   9.9417 -7.533813 12.52559 
1 1 1   10   -3   16 o   48.842   18.757  1519.46  2085.55   0.0000   0.0000  1519.46  2085.55  ?   ?    48.842   18.757 0.000000 18.75726 
1 1 1   10   -3   17 o   99.686   9.6268  8301.26  1535.80  8301.26  1535.80   0.0000   0.0000   99.686   9.6268  ?   ?  0.000000 9.626822 
1 1 1   10   -3   18 o   97.242   13.697  8190.37  2098.62   0.0000   0.0000  8190.37  2098.62  ?   ?    97.242   13.697 0.000000 13.69711 
1 1 1   10   -3   19 o   91.704   5.1209  6890.89  757.978  7626.69  1140.21  6308.23  1014.63   95.931   7.3914   87.236   7.2428 8.695457 10.34846 
1 1 1   10   -3   20 o  143.896   7.4802 17181.37  1738.27 18392.79  2613.00 16219.67  2328.15  146.892   11.058  138.254   10.469 8.637665 15.22781 
1 1 1   10   -3   21 o  101.538   7.1083  8528.02  1162.26 10216.30  1989.47  7653.28  1432.05  109.532   11.374   95.435   9.3809 14.09689 14.74361 
1 1 1   10   -2    0 o  158.733   7.9341 20519.05  2040.90 17699.05  2932.39 23168.37  2842.26  146.367   12.482  168.034   10.490 -21.66696 16.30502 
1 1 1   10   -2    2 o   37.931   8.4467  1218.69  505.871  2518.16  1019.22  793.935  582.713   54.390   11.895   31.533   10.088 22.85754 15.59647 
1 1 1   10   -2    3 o  230.421   8.0162 43266.18  2993.30 42890.75  3676.02 44004.97  5156.65  229.077   9.9024  230.686   13.858 -1.609039 17.03254 
1 1 1   10   -2    4 o  120.168   5.4492 11733.76  1061.16 10715.58  1760.48 12314.80  1329.91  114.102   9.6105  122.837   6.7063 -8.735428 11.71901 
1 1 1   10   -2    5 o  120.824   5.4604 11865.37  1069.13 11153.21  1279.53 13512.63  1946.01  116.849   6.7865  128.207   9.4327 -11.35851 11.62035 
1 1 1   10   -2    6 o  193.756   6.2587 30555.29  1965.14 29914.59  2778.09 31196.94  2780.17  191.264   8.9630  195.357   8.7819 -4.092209 12.54820 
1 1 1   10   -2    7 o  114.062   5.4534 10581.66  1008.02 10897.16  1778.52 10432.35  1223.51  114.901   9.6408  112.949   6.7148 1.951981 11.74876 
1 1 1   10   -2    8 o   75.074   5.0634  4604.22  612.411  4755.82  982.067  4507.76  783.386   75.833   8.1175   74.068   6.5956 1.765076 10.45928 
1 1 1   10   -2    9 o  161.580   6.1091 21281.88  1599.62 22351.54  1970.43 19214.31  2739.48  165.368   7.3528  152.073   11.195 13.29480 13.39371 
1 1 1   10   -2   10 o  159.602   7.4517 20843.26  1927.31 22197.32  2745.96 19528.58  2705.74  163.635   10.409  153.250   10.968 10.38464 15.12090 
1 1 1   10   -2   11 o  124.268   6.6773 12651.52  1339.75 11126.14  1908.09 14134.81  1881.58  115.621   10.291  130.824   8.9285 -15.20258 13.62458 
1 1 1   10   -2   12 o  135.553   6.7578 15022.51  1484.46 15986.99  2120.57 14095.68  2078.76  138.935   9.4751  130.281   9.9207 8.653992 13.71855 
1 1 1   10   -2   13 o   97.953   7.2623  7906.89  1144.56   0.0000   0.0000  7906.89  1144.56  ?   ?    97.953   7.2623 0.000000 7.262255 
1 1 1   10   -2   14 o  130.056   8.2781 13982.78  1735.60   0.0000   0.0000 13982.78  1735.60  ?   ?   130.056   8.2781 0.000000 8.278089 
1 1 1   10   -2   15 o  158.550   11.276 20992.83  2878.19 20992.83  2878.19   0.0000   0.0000  158.550   11.276  ?   ?  0.000000 11.27555 
1 1 1   10   -2   16 o  126.707   7.1572 13175.62  1463.59 13175.62  1463.59   0.0000   0.0000  126.707   7.1572  ?   ?  0.000000 7.157188 
1 1 1   10   -2   17 o   74.612   5.9016  4577.17  707.751  4042.54  1139.28  4913.16  903.166   68.974   10.526   77.027   7.3236 -8.052826 12.82325 
1 1 1   10   -2   18 o   69.335   5.0349  3943.16  561.858  3439.41  771.313  4512.67  820.104   64.219   7.5561   73.819   6.9369 -9.599907 10.25747 
1 1 1   10   -2   19 o  210.676   14.116 38432.72  4791.37 38432.72  4791.37   0.0000   0.0000  210.676   14.116  ?   ?  0.000000 14.11589 
1 1 1   10   -2   20 o   31.108   13.156  190.476  1142.70  190.476  1142.70   0.0000   0.0000   31.108   13.156  ?   ?  0.000000 13.15552 
1 1 1   10   -2   21 o  133.044   6.3922 14533.68  1378.17 15274.04  1843.65 13596.03  2074.81  135.486   8.4390  127.045   10.163 8.441124 13.20981 
1 1 1   10   -1    0 o  245.213   8.3832 48988.59  3331.28 49146.53  4089.32 48677.01  5743.78  245.268   10.289  242.645   14.676 2.623886 17.92346 
1 1 1   10   -1    1 o   32.033   8.3124  867.132  435.233  1411.74  893.659  697.788  498.327   41.280   12.378   29.477   9.3181 11.80241 15.49327 
1 1 1   10   -1    2 o  295.353   12.308 71567.02  5890.75 70290.57  8366.43 72821.92  8295.57  290.220   17.876  295.644   17.392 -5.424286 24.94043 
1 1 1   10   -1    3 o  237.701   10.564 46229.60  4069.15 36748.11  5778.00 55559.35  5731.58  209.626   17.159  259.392   13.684 -49.76532 21.94725 
1 1 1   10   -1    5 o   85.765   6.4987  6020.15  896.511  5726.01  1397.65  6225.78  1168.59   82.921   10.647   86.942   8.3989 -4.020760 13.56091 
1 1 1   10   -1    6 o  237.176   10.248 46130.29  3938.82 45210.61  5604.51 47027.86  5536.76  232.802   14.935  237.671   14.444 -4.868652 20.77667 
1 1 1   10   -1    7 o  137.464   7.2357 15455.71  1606.18 14353.47  2320.60 16469.31  2225.35  131.646   10.978  141.379   9.7730 -9.733749 14.69781 
1 1 1   10   -1    8 o  197.917   12.642 32599.72  4033.39   0.0000   0.0000 32599.72  4033.39  ?   ?   197.917   12.642 0.000000 12.64164 
1 1 1   10   -1    9 o  228.100   7.5441 42550.88  2788.60 39955.70  4766.61 43901.30  3438.42  218.427   13.533  231.179   9.1782 -12.75177 16.35170 
1 1 1   10   -1   10 o  140.726   5.2476 16125.76  1196.72 16563.68  1663.24 15655.70  1723.19  142.127   7.2455  138.052   7.7337 4.075241 10.59748 
1 1 1   10   -1   11 o   99.165   5.0401  8026.30  807.272  7977.10  1003.89  8116.33  1358.06   98.656   6.3123   99.055   8.5439 -0.3985672 10.62276 
1 1 1   10   -1   12 o  158.081   8.4247 20593.81  2150.41 22794.04  2918.92 17982.17  3180.13  165.398   10.952  145.704   13.627 19.69453 17.48244 
1 1 1   10   -1   13 o   96.912   7.6474  7757.41  1191.26  8302.75  1480.87  6757.39  2005.33   99.853   9.2569   88.227   14.532 11.62608 17.22972 
1 1 1   10   -1   14 o   76.901   15.570  5226.24  1873.72   0.0000   0.0000  5226.24  1873.72  ?   ?    76.901   15.570 0.000000 15.56955 
1 1 1   10   -1   15 o  113.955   7.4948 10685.53  1376.33   0.0000   0.0000 10685.53  1376.33  ?   ?   113.955   7.4948 0.000000 7.494843 
1 1 1   10   -1   16 o  141.877   7.2507 16519.53  1661.48 16519.53  1661.48   0.0000   0.0000  141.877   7.2507  ?   ?  0.000000 7.250715 
1 1 1   10   -1   17 o   62.629   10.240  3342.71  1003.30  3342.71  1003.30   0.0000   0.0000   62.629   10.240  ?   ?  0.000000 10.23954 
1 1 1   10   -1   18 o  122.043   6.6840 12256.32  1316.90 12854.10  1927.65 11733.16  1803.32  123.975   9.6714  118.490   9.4706 5.484657 13.53618 
1 1 1   10   -1   19 o  138.795   5.3835 15766.81  1210.85 15415.73  1664.54 16161.40  1764.66  136.382   7.5611  139.536   7.8357 -3.154434 10.88891 
1 1 1   10   -1   21 o  115.749   13.229 11615.13  2436.77 11615.13  2436.77   0.0000   0.0000  115.749   13.229  ?   ?  0.000000 13.22859 
1 1 1   10    0    0 o  311.081   10.467 79083.20  5276.53 81804.70  9123.75 77715.52  6467.90  313.291   18.047  307.679   12.972 5.612274 22.22561 
1 1 1   10    0    1 o  297.387   8.8400 72107.88  4260.19 70366.37  6022.50 73852.08  6027.13  292.808   12.692  300.061   12.395 -7.253265 17.74057 
1 1 1   10    0    2 o   75.726   4.5109  4670.81  551.052  4594.09  747.185  4762.31  815.959   74.923   6.2100   76.234   6.6720 -1.311691 9.114796 
1 1 1   10    0    3 o  296.134   10.197 71716.10  4893.40 75666.42  8455.49 69726.79  6000.31  301.082   17.404  291.256   12.713 9.825684 21.55279 
1 1 1   10    0    4 o  183.156   6.8103 27303.81  2021.36 26094.90  2441.11 29940.81  3605.34  178.844   8.4228  190.613   11.729 -11.76965 14.43975 
1 1 1   10    0    5 o   54.298   4.9808  2415.25  433.384  2427.63  626.480  2403.89  600.163   54.096   7.3356   53.876   7.0427 0.2203941 10.16911 
1 1 1   10    0    6 o  264.258   7.8734 56998.44  3371.68 55617.27  4758.85 58390.61  4777.77  260.036   11.293  266.521   11.062 -6.484802 15.80837 
1 1 1   10    0    7 o  100.744   4.7174  8248.01  770.159  7960.65  1076.33  8549.50  1102.48   98.591   6.7780  102.202   6.6936 -3.611015 9.526052 
1 1 1   10    0    8 o  189.302   8.5724 29357.97  2629.76 26991.73  3605.66 32047.17  3843.84  180.029   12.435  196.354   12.140 -16.32480 17.37837 
1 1 1   10    0    9 o  295.840   10.037 72125.80  4812.01 77744.31  8320.80 69302.49  5898.40  301.977   17.073  288.593   12.612 13.38382 21.22659 
1 1 1   10    0   11 o  167.699   8.4354 23153.95  2285.09 23825.33  3119.07 22376.11  3357.26  169.001   11.457  163.179   12.799 5.822067 17.17722 
1 1 1   10    0   12 o  116.772   5.7388 11124.80  1085.96 10639.64  1244.25 12675.96  2224.80  113.848   6.7747  122.968   11.291 -9.119926 13.16726 
1 1 1   10    0   13 o   56.575   6.6300  2655.13  596.321  2735.39  638.097  2101.65  1675.61   57.358   7.0109   50.452   17.150 6.905422 18.52751 
1 1 1   10    0   14 o  133.419   4.9341 14507.36  1066.81 14715.34  1461.13 14269.92  1561.22  133.868   6.7571  131.663   7.3465 2.205719 9.981473 
1 1 1   10    0   15 o   59.398   8.2504  2950.34  772.703   0.0000   0.0000  2950.34  772.703  ?   ?    59.398   8.2504 0.000000 8.250390 
1 1 1   10    0   16 o   68.487   8.6228  3917.50  935.793   0.0000   0.0000  3917.50  935.793  ?   ?    68.487   8.6228 0.000000 8.622827 
1 1 1   10    0   17 o   55.708   10.863  2679.70  945.422  2679.70  945.422   0.0000   0.0000   55.708   10.863  ?   ?  0.000000 10.86270 
1 1 1   10    0   18 o  228.346   8.2542 43087.96  3054.39 42291.45  3761.93 44628.75  5232.23  224.997   10.318  227.676   14.253 -2.679474 17.59548 
1 1 1   10    0   19 o   91.301   8.5104  6998.27  1244.65  7088.23  1482.15  6783.08  2292.36   91.213   10.202   85.637   17.117 5.575943 19.92645 
1 1 1   10    0   20 o  101.119   6.7597  8458.61  1101.31  7583.23  1692.01  9102.08  1450.67   93.983   11.339  104.240   8.6662 -10.25713 14.27122 
1 1 1   10    1    0 o  234.112   10.162 44780.23  3855.35 45758.96  5413.72 43773.10  5491.70  235.304   14.265  229.945   14.816 5.358856 20.56730 
1 1 1   10    1    1 o  152.627   7.4419 18961.90  1840.65 17721.07  2538.00 20338.67  2673.42  146.803   10.743  157.364   10.544 -10.56113 15.05319 
1 1 1   10    1    2 o  142.307   7.6654 16540.22  1761.21 17583.01  2396.03 15314.57  2597.62  146.306   10.169  136.140   11.894 10.16592 15.64826 
1 1 1   10    1    3 o  210.836   9.4225 36317.75  3219.34 36377.85  4475.81 36253.32  4633.99  209.775   13.234  209.252   13.742 0.5228882 19.07837 
1 1 1   10    1    4 o  167.122   11.758 23059.35  3164.02   0.0000   0.0000 23059.35  3164.02  ?   ?   167.122   11.758 0.000000 11.75780 
1 1 1   10    1    5 o  162.775   8.1381 21628.45  2146.68 22886.82  2949.72 20211.55  3130.02  166.591   10.988  156.105   12.477 10.48587 16.62580 
1 1 1   10    1    6 o  312.270   13.066 80698.02  6612.18 82306.41  9308.14 79059.64  9394.53  311.624   18.515  304.964   19.106 6.659790 26.60553 
1 1 1   10    1    7 o   90.081   7.1742  6663.66  1038.59  6441.40  1269.27  7113.99  1806.74   88.216   9.0050   91.923   12.449 -3.706741 15.36451 
1 1 1   10    1    8 o  149.556   8.0509 18361.63  1944.02 19424.12  2628.68 17079.06  2888.13  153.100   10.662  142.875   12.603 10.22479 16.50788 
1 1 1   10    1    9 o  147.391   10.614 18040.80  2518.27 18040.80  2518.27   0.0000   0.0000  147.391   10.614  ?   ?  0.000000 10.61429 
1 1 1   10    1   10 o  279.656   9.5547 64463.47  4330.09 64551.35  5314.27 64289.87  7469.08  278.625   11.770  273.930   16.908 4.694977 20.60138 
1 1 1   10    1   11 o  147.132   5.1521 17632.44  1228.41 17775.88  1696.63 17474.39  1780.90  147.382   7.1037  145.843   7.5612 1.539398 10.37471 
1 1 1   10    1   12 o   62.444   6.1694  3216.35  616.139  2906.09  1043.04  3382.64  763.606   58.100   11.485   63.786   7.5327 -5.686451 13.73519 
1 1 1   10    1   13 o  218.021   7.7765 39094.76  2747.52 38638.68  3382.14 39979.80  4711.47  215.872   9.6680  216.918   13.470 -1.045166 16.58020 
1 1 1   10    1   14 o  100.601   6.2932  8306.57  1020.80  7392.26  1475.75  9145.40  1413.51   93.998   9.8337  105.078   8.3704 -11.08081 12.91375 
1 1 1   10    1   15 o  117.425   6.7623 11309.96  1281.36 10111.51  1851.63 12411.30  1775.02  110.045   10.511  122.469   9.0070 -12.42404 13.84216 
1 1 1   10    1   16 o   93.605   8.6624  7281.27  1299.09   0.0000   0.0000  7281.27  1299.09  ?   ?    93.605   8.6624 0.000000 8.662379 
1 1 1   10    1   17 o  152.857   13.929 20172.35  3412.45   0.0000   0.0000 20172.35  3412.45  ?   ?   152.857   13.929 0.000000 13.92890 
1 1 1   10    1   18 o  123.296   10.526 12828.74  2083.05 12828.74  2083.05   0.0000   0.0000  123.296   10.526  ?   ?  0.000000 10.52631 
1 1 1   10    1   19 o   68.801   5.5378  3908.85  612.203  3768.07  823.729  4082.56  915.019   66.948   7.7350   69.541   8.2825 -2.593369 11.33268 
1 1 1   10    1   20 o   57.750   6.1826  2768.56  569.610  2197.87  825.075  3288.25  787.349   50.261   10.470   62.544   7.9477 -12.28353 13.14476 
1 1 1   10    2    0 o  405.978   11.383 135037.30  7488.64 131743.70 10588.99 138332.91 10592.08  398.641   16.391  408.711   15.992 -10.07001 22.90043 
1 1 1   10    2    1 o   62.932   6.1076  3249.71  615.031  3055.27  1275.08  3308.67  702.105   59.770   13.485   63.391   6.9486 -3.620628 15.17000 
1 1 1   10    2    2 o  108.036   6.5252  9529.49  1137.04  7926.41  1500.68 11690.25  1742.26   98.030   9.5685  119.315   9.0789 -21.28508 13.19028 
1 1 1   10    2    4 o  109.629   6.9345  9828.33  1225.61  9997.66  1625.64  9605.34  1865.57  110.196   9.1871  107.660   10.840 2.536247 14.20982 
1 1 1   10    2    5 o  117.725   6.1101 11310.49  1161.65 12120.53  1402.57  9541.09  2072.93  121.723   7.1417  106.900   12.184 14.82317 14.12251 
1 1 1   10    2    6 o  216.185   6.9190 38113.68  2423.97 37291.86  3408.91 38954.20  3447.44  213.134   9.8698  217.862   9.7647 -4.728592 13.88387 
1 1 1   10    2    7 o  210.011   7.6190 36052.86  2592.96 34360.28  4428.87 36935.62  3198.44  202.688   13.562  212.109   9.3051 -9.421738 16.44727 
1 1 1   10    2    8 o  208.416   6.7592 35470.55  2282.90 36410.59  3217.49 34517.54  3239.63  210.387   9.4372  204.737   9.7643 5.650497 13.57949 
1 1 1   10    2    9 o   22.590   8.5255  305.987  426.164  466.894  815.208  245.476  499.914   29.871   11.656   23.001   9.0818 6.870075 14.77662 
1 1 1   10    2   10 o  180.689   6.1540 26649.23  1801.96 28601.24  2526.65 24628.65  2570.64  186.614   8.3550  172.685   9.2194 13.92882 12.44198 
1 1 1   10    2   11 o   66.490   5.2186  3624.38  557.784  3808.46  729.470  3365.23  865.514   67.916   6.7160   63.393   8.6511 4.523037 10.95197 
1 1 1   10    2   12 o  127.202   6.8830 13295.26  1413.55 12584.38  2029.59 13964.92  1969.86  122.687   10.304  129.594   9.4448 -6.906937 13.97755 
1 1 1   10    2   13 o  174.895   8.1035 25194.91  2296.72 26034.67  3280.94 24387.99  3216.12  175.965   11.570  170.200   11.732 5.765076 16.47771 
1 1 1   10    2   14 o   46.577   6.1407  1801.92  452.201  1720.27  648.521  1879.17  630.862   44.880   9.2251   47.086   8.5841 -2.205105 12.60119 
1 1 1   10    2   15 o  111.580   6.6141 10212.70  1190.61 13363.71  1859.52  8023.40  1549.99  127.048   9.0919   98.068   9.8881 28.97988 13.43270 
1 1 1   10    2   16 o  198.485   9.5697 32711.86  3078.09 31424.15  4118.05 34342.15  4633.57  191.987   13.319  199.914   14.399 -7.927170 19.61420 
1 1 1   10    2   17 o   62.241   8.0704  3250.73  794.846   0.0000   0.0000  3250.73  794.846  ?   ?    62.241   8.0704 0.000000 8.070366 
1 1 1   10    2   18 o   60.823   8.0449  3115.88  773.482   0.0000   0.0000  3115.88  773.482  ?   ?    60.823   8.0449 0.000000 8.044885 
1 1 1   10    2   19 o   30.371   10.699  706.385  654.457  706.385  654.457   0.0000   0.0000   30.371   10.699  ?   ?  0.000000 10.69912 
1 1 1   10    2   20 o   56.740   7.5583  2705.77  677.697  3896.96  1232.89  2190.01  811.251   66.844   11.814   50.196   10.318 16.64805 15.68517 
1 1 1   10    3    0 o  255.777   7.6631 53304.18  3176.32 53574.93  4490.92 53033.16  4493.08  255.719   10.837  254.407   10.898 1.312073 15.36937 
1 1 1   10    3    1 o  277.313   8.0884 62713.78  3634.89 62766.97  5142.88 62660.68  5138.13  276.534   11.476  276.300   11.475 0.2339478 16.22933 
1 1 1   10    3    2 o   50.461   13.965  2169.37  1180.64   0.0000   0.0000  2169.37  1180.64  ?   ?    50.461   13.965 0.000000 13.96451 
1 1 1   10    3    3 o   45.057   6.0132  1680.52  428.100  1696.14  628.326  1666.98  584.857   44.772   8.9727   44.462   8.4255 0.3092270 12.30850 
1 1 1   10    3    4 o  152.795   5.6953 18991.38  1410.21 19434.66  2013.18 18564.32  1976.02  154.051   8.0925  150.546   8.1298 3.505859 11.47095 
1 1 1   10    3    5 o   56.505   5.9768  2628.04  538.975  2502.96  690.847  2822.60  861.569   54.780   8.0197   57.943   9.5053 -3.162392 12.43648 
1 1 1   10    3    6 o  133.305   5.1370 14455.61  1109.72 14609.47  1550.17 14293.88  1589.32  133.572   7.1880  132.064   7.4567 1.507431 10.35714 
1 1 1   10    3    7 o  277.845   9.6733 63529.91  4355.45 65207.38  7505.59 62678.25  5348.00  276.774   16.814  274.832   12.008 1.942139 20.66138 
1 1 1   10    3    8 o  101.585   4.9681  8399.53  817.859  8531.22  1134.93  8257.26  1179.62  101.935   6.9114  100.198   7.3155 1.736992 10.06393 
1 1 1   10    3    9 o  158.616   7.8133 20627.28  2008.33 19775.30  2884.46 21428.91  2797.92  153.799   11.660  160.469   10.823 -6.669891 15.90867 
1 1 1   10    3   10 f  181.617   8.4209 27112.55  2478.39 27062.48  3546.23 27160.36  3465.13  179.648   12.254  180.127   11.939 -0.4793854 17.10845 
1 1 1   10    3   11 o   50.093   11.432  2173.13  907.581  2173.13  907.581   0.0000   0.0000   50.093   11.432  ?   ?  0.000000 11.43232 
1 1 1   10    3   12 o   56.496   5.4995  2630.33  497.120  2702.37  697.838  2556.11  708.348   56.808   7.7851   55.130   8.1766 1.678425 11.29000 
1 1 1   10    3   13 o   44.853   7.6279  1697.02  534.584  1958.13  1010.53  1595.55  629.951   47.420   12.836   43.135   9.2868 4.285542 15.84329 
1 1 1   10    3   14 o   56.493   13.673  2787.51  1238.21  2787.51  1238.21   0.0000   0.0000   56.493   13.673  ?   ?  0.000000 13.67254 
1 1 1   10    3   16 o   72.864   6.3383  4386.89  740.963  4401.12  1273.95  4379.62  910.882   71.508   11.375   72.423   7.8888 -0.9153824 13.84250 
1 1 1   10    3   17 f  123.421   5.3636 12454.74  1072.76 12405.13  1447.76 12515.13  1597.48  122.490   7.3272  122.773   8.0743 -0.2828217 10.90330 
1 1 1   10    3   18 f  135.974   10.232 15723.58  2238.19   0.0000   0.0000 15723.58  2238.19  ?   ?   135.974   10.232 0.000000 10.23244 
1 1 1   10    4    0 o  167.884   8.4782 23070.13  2299.12 15676.03  3285.78 30163.04  3218.17  136.672   15.087  191.562   10.406 -54.89034 18.32759 
1 1 1   10    4    1 o  341.445   11.545 95864.69  6387.92 92712.14 11102.67 97424.67  7810.08  329.794   20.882  343.008   14.051 -13.21429 25.16916 
1 1 1   10    4    2 o  221.435   8.1029 40036.87  2907.66 44713.45  3570.96 30836.19  5008.76  233.694   9.4293  191.487   16.296 42.20659 18.82753 
1 1 1   10    4    3 o  203.328   6.6438 33684.88  2189.14 33951.54  3103.10 33420.68  3088.77  203.566   9.4067  201.961   9.4376 1.605087 13.32494 
1 1 1   10    4    4 o  109.053   5.7400  9706.11  1010.81  9464.44  1275.63 10113.91  1657.07  107.430   7.3719  110.686   9.3251 -3.256660 11.88709 
1 1 1   10    4    5 f  126.002   7.4553 13016.84  1515.52 11308.99  2238.84 14461.28  2058.97  116.283   12.056  132.321   9.6690 -16.03830 15.45448 
1 1 1   10    4    6 o  110.669   7.1505 10049.46  1275.53  8659.51  1935.12 11117.32  1696.16  101.508   11.996  115.991   9.0967 -14.48251 15.05480 
1 1 1   10    4    7 o  103.271   6.9434  8756.17  1155.24  9159.21  1762.51  8452.60  1529.63  104.765   10.524  100.887   9.4668 3.877769 14.15523 
1 1 1   10    4    8 o  215.221   9.6829 38219.08  3377.11 36501.84  4818.35 39877.17  4734.65  207.639   14.409  217.634   13.491 -9.994949 19.73898 
1 1 1   10    4    9 o   46.209   8.1267  1802.98  586.328  1305.35  1014.88  2052.30  718.341   40.242   13.344   49.111   9.3679 -8.868710 16.30413 
1 1 1   10    4   10 o  121.864   5.1220 12103.58  1011.52 12015.25  1394.91 12201.53  1468.96  120.880   7.1527  121.734   7.4826 -0.8535309 10.35136 
1 1 1   10    4   11 o  205.223   10.027 34987.43  3334.64 38002.32  4563.95 31534.72  4884.11  211.492   13.386  190.740   15.947 20.75157 20.82046 
1 1 1   10    4   12 o  138.719   8.6642 15951.27  1937.95 16455.91  2465.44 15135.31  3134.99  139.975   10.956  132.264   14.885 7.711075 18.48268 
1 1 1   10    4   13 o   89.259   9.3618  6645.90  1333.99  7884.56  1589.44  3694.39  2453.53   97.036   10.264   64.597   20.703 32.43974 23.10777 
1 1 1   10    4   14 o  181.916   5.6858 27000.37  1676.16 26338.16  2283.52 27773.99  2468.14  179.108   7.8674  183.794   8.2867 -4.685516 11.42656 
1 1 1   10    4   15 o   69.546   6.5582  4000.64  730.390  3262.22  1154.07  4494.03  943.353   61.240   12.058   73.382   8.0659 -12.14199 14.50708 
1 1 1   10    4   16 o   97.000   7.0523  7782.15  1100.97  7782.15  1100.97   0.0000   0.0000   97.000   7.0523  ?   ?  0.000000 7.052286 
1 1 1   10    4   17 o  140.424   10.417 16698.89  2353.70   0.0000   0.0000 16698.89  2353.70  ?   ?   140.424   10.417 0.000000 10.41744 
1 1 1   10    4   18 o   77.362   6.3440  4967.65  788.328  4344.59  1265.33  5362.93  1007.83   70.431   11.482   79.898   7.8868 -9.467010 13.92970 
1 1 1   10    4   19 o   63.248   9.1392  3404.84  909.562   0.0000   0.0000  3404.84  909.562  ?   ?    63.248   9.1392 0.000000 9.139234 
1 1 1   10    5    0 o  494.474   30.709 221503.30 24485.81 221503.30 24485.81   0.0000   0.0000  494.474   30.709  ?   ?  0.000000 30.70910 
1 1 1   10    5    1 o  415.581   17.119 145165.80 11529.16 143493.00 16352.80 146819.00 16257.02  404.333   25.081  409.592   24.607 -5.259430 35.13608 
1 1 1   10    5    2 o  191.691   8.3854 30055.65  2604.85 36118.76  3872.92 25047.28  3519.97  208.984   11.480  173.544   12.602 35.44083 17.04705 
1 1 1   10    5    3 o   88.793   7.8424  6494.19  1116.86  4819.42  1861.14  7436.69  1396.19   74.451   15.909   94.791   9.2052 -20.34002 18.38004 
1 1 1   10    5    4 o  135.130   7.6471 14978.66  1667.70 15989.95  2571.44 14244.51  2190.95  138.571   11.557  131.082   10.400 7.489044 15.54684 
1 1 1   10    5    5 o  125.002   6.3415 12780.69  1280.39 12055.94  2258.32 13124.02  1554.36  120.024   11.762  126.414   7.6232 -6.389641 14.01630 
1 1 1   10    5    6 o  141.468   5.4172 16304.86  1241.90 16613.86  1741.52 15985.15  1771.48  142.235   7.5829  139.438   7.8719 2.797165 10.93010 
1 1 1   10    5    7 o   51.347   7.0724  2196.59  572.871  2134.96  874.011  2243.02  758.530   49.789   11.114   51.390   9.4568 -1.601330 14.59291 
1 1 1   10    5    8 o   68.137   5.2911  3805.76  579.654  3823.03  811.593  3787.78  828.168   67.900   7.5011   67.541   7.7044 0.3593216 10.75286 
1 1 1   10    5    9 o  126.202   12.766 13492.21  2574.88   0.0000   0.0000 13492.21  2574.88  ?   ?   126.202   12.766 0.000000 12.76578 
1 1 1   10    5   10 o  351.924   15.233 106158.60  8687.42 109798.30 12195.90 102409.50 12377.85  347.722   21.753  333.631   23.035 14.09082 31.68286 
1 1 1   10    5   11 o  198.128   9.7556 32607.93  3132.24 33128.50  4218.69 31968.45  4675.80  197.270   13.274  192.409   15.118 4.861267 20.11810 
1 1 1   10    5   12 o  177.228   6.2753 25681.98  1802.27 26645.17  2481.25 24606.28  2622.17  179.839   8.5139  172.260   9.4291 7.579208 12.70417 
1 1 1   10    5   13 o   82.563   9.4767  5697.92  1244.97   0.0000   0.0000  5697.92  1244.97  ?   ?    82.563   9.4767 0.000000 9.476696 
1 1 1   10    5   14 o   61.821   6.5487  3165.11  646.075  2818.89  932.396  3484.86  896.063   57.357   10.415   64.370   8.8223 -7.012573 13.64922 
1 1 1   10    5   15 o   33.448   9.2459  960.613  517.898  859.182  945.113  1004.14  619.128   34.755   12.777   34.373   10.302 0.3810921 16.41254 
1 1 1   10    5   16 o   59.483   10.511  3052.80  976.113  3046.14  1060.34  3089.80  2499.10   59.100   11.485   59.023   20.895 0.7744980E-01 23.84343 
1 1 1   10    5   17 o  117.276   7.1250 11440.35  1347.68 11470.21  1436.85 11221.91  3886.18  117.219   7.6051  103.914   23.614 13.30541 24.80836 
1 1 1   10    5   18 o   56.115   15.436  2885.20  1447.67  3361.16  1576.54  325.896  3655.79   60.355   15.898   50.696   22.455 9.659023 27.51340 
1 1 1   10    6    0 o  344.616   20.929 102530.60 11632.71 102530.60 11632.71   0.0000   0.0000  344.616   20.929  ?   ?  0.000000 20.92911 
1 1 1   10    6    1 o  137.940   7.2099 15578.17  1606.08 15578.17  1606.08   0.0000   0.0000  137.940   7.2099  ?   ?  0.000000 7.209917 
1 1 1   10    6    2 o  211.105   9.2871 36601.79  3177.12 36601.79  3177.12   0.0000   0.0000  211.105   9.2871  ?   ?  0.000000 9.287106 
1 1 1   10    6    3 o  184.986   6.2004 27906.70  1858.72 28015.97  2647.89 27800.55  2609.77  184.733   8.8450  184.047   8.7502 0.6860657 12.44188 
1 1 1   10    6    4 f   90.632   5.2521  6710.90  768.072  6341.53  1089.13  7076.35  1083.32   87.662   7.7466   92.734   7.2670 -5.072220 10.62158 
1 1 1   10    6    5 o  107.587   7.5040  9524.97  1300.11  9798.19  1641.10  9064.49  2130.51  108.656   9.4132  103.368   13.007 5.288925 16.05563 
1 1 1   10    6    6 o   50.092   10.679  2154.88  840.415  2110.87  982.181  2275.19  1623.88   49.350   12.320   51.984   16.862 -2.634232 20.88324 
1 1 1   10    6    7 o   70.133   8.1603  4092.66  910.094  4160.39  1067.94  3913.00  1739.40   70.369   9.6167   66.427   16.284 3.942162 18.91174 
1 1 1   10    6    8 f   37.422   11.562  1170.69  771.985  1253.13  861.389  834.216  1740.16   38.823   12.249   41.752   16.791 -2.928463 20.78373 
1 1 1   10    6    9 o   84.664   5.4338  5874.71  741.585  5708.00  1030.97  6053.44  1067.50   82.960   7.7588   85.445   7.7953 -2.485107 10.99845 
1 1 1   10    6   10 o  152.397   6.6704 19043.47  1647.35 20072.34  2759.46 18473.75  2053.41  154.497   11.096  149.315   8.5216 5.181717 13.99036 
1 1 1   10    6   11 o  219.688   8.2536 39746.08  2938.38 40553.89  4996.09 39318.89  3633.18  218.088   14.214  217.526   10.307 0.5621948 17.55766 
1 1 1   10    6   13 o   63.648   10.198  3444.14  1016.31   0.0000   0.0000  3444.14  1016.31  ?   ?    63.648   10.198 0.000000 10.19772 
1 1 1   10    6   14 o  165.410   8.0490 22636.60  2157.54 23541.79  3126.63 21813.77  2981.02  166.453   11.665  160.271   11.555 6.182129 16.41925 
1 1 1   10    6   15 o   94.480   5.5571  7331.13  847.089  7113.48  1128.70  7611.82  1281.78   92.526   7.5946   95.484   8.3682 -2.958511 11.30063 
1 1 1   10    6   16 o   70.581   12.831  4429.18  1413.50  4374.61  1526.58  4757.15  3742.39   69.572   14.025   68.385   25.372 1.187393 28.99038 
1 1 1   10    6   17 o   45.340   21.048 -1461.4900  3708.00   0.0000   0.0000 -1461.4900  3708.00  ?   ?    45.340   21.048 0.000000 21.04764 
1 1 1   10    6   18 o   69.640   7.3351  4055.16  815.345  5716.67  1344.10  3087.79  1025.59   81.687   10.389   59.469   11.049 22.21763 15.16583 
1 1 1   10    7    0 o  157.986   12.047 20825.20  3061.12   0.0000   0.0000 20825.20  3061.12  ?   ?   157.986   12.047 0.000000 12.04737 
1 1 1   10    7    2 o  200.247   13.164 33648.85  4247.84 33648.85  4247.84   0.0000   0.0000  200.247   13.164  ?   ?  0.000000 13.16353 
1 1 1   10    7    3 o   89.471   9.2763  6660.06  1325.43  6660.06  1325.43   0.0000   0.0000   89.471   9.2763  ?   ?  0.000000 9.276324 
1 1 1   10    7    4 o   66.090   8.4332  3644.65  882.607  3559.95  1025.75  3886.17  1732.17   64.912   10.078   66.276   16.252 -1.363808 19.12331 
1 1 1   10    7    5 o   82.505   7.5742  5625.56  1001.38  5042.18  1180.72  7120.38  1890.02   77.603   9.5932   91.306   13.153 -13.70337 16.27982 
1 1 1   10    7    6 o  158.087   6.8350 20452.38  1751.01 21221.06  3038.52 20070.19  2142.55  159.047   11.875  155.958   8.5096 3.089050 14.60898 
1 1 1   10    7    7 o  122.378   6.2085 12275.19  1227.22 11952.51  2019.39 12464.15  1545.31  119.480   10.537  122.916   7.7984 -3.435844 13.10930 
1 1 1   10    7    8 f  177.554   6.3181 25807.81  1817.92 26194.61  2538.49 25400.60  2604.64  178.026   8.7990  174.913   9.2216 3.113190 12.74603 
1 1 1   10    7    9 o  118.380   8.0575 11605.35  1536.55   0.0000   0.0000 11605.35  1536.55  ?   ?   118.380   8.0575 0.000000 8.057525 
1 1 1   10    7   10 o   49.735   10.433  2129.74  814.035   0.0000   0.0000  2129.74  814.035  ?   ?    49.735   10.433 0.000000 10.43305 
1 1 1   10    7   13 o   56.243   8.1239  2667.82  718.978  2782.81  1343.34  2621.65  851.148   55.687   14.678   55.262   9.8663 0.4252014 17.68608 
1 1 1   10    7   14 o   90.117   12.457  7028.08  1770.52  7028.08  1770.52   0.0000   0.0000   90.117   12.457  ?   ?  0.000000 12.45682 
1 1 1   10    7   15 o  146.650   10.064 18220.51  2377.18 16489.35  2716.37 23882.82  4912.68  138.027   12.272  159.187   19.448 -21.16043 22.99661 
1 1 1   10    7   16 o   71.093   6.1200  4197.14  698.206  4129.09  979.212  4267.52  995.822   69.595   8.8852   70.771   8.8785 -1.175262 12.56082 
1 1 1   10    7   17 o   89.415   6.7412  6632.05  969.607  6770.15  1384.98  6499.30  1357.88   89.251   9.7336   87.422   9.7510 1.829262 13.77769 
1 1 1   10    8    0 o   94.060   5.2265  7228.07  793.519  7091.30  1154.10  7350.71  1092.82   92.707   7.7532   94.515   7.1888 -1.808762 10.57315 
1 1 1   10    8    1 o  157.274   11.262 20637.24  2851.43   0.0000   0.0000 20637.24  2851.43  ?   ?   157.274   11.262 0.000000 11.26247 
1 1 1   10    8    2 o  118.553   7.7013 11570.09  1471.54   0.0000   0.0000 11570.09  1471.54  ?   ?   118.553   7.7013 0.000000 7.701302 
1 1 1   10    8    3 o  104.790   6.4888  9007.73  1096.47  8984.70  1283.00  9070.10  2111.60  104.411   7.6357  103.341   12.889 1.069809 14.98129 
1 1 1   10    8    4 o  107.076   13.002  9746.67  2209.78  9746.67  2209.78   0.0000   0.0000  107.076   13.002  ?   ?  0.000000 13.00183 
1 1 1   10    8    5 o   59.760   8.7968  3003.74  826.417  3240.58  1531.04  2906.36  981.717   60.480   15.538   58.262   10.795 2.217789 18.92049 
1 1 1   10    8    6 o  154.025   6.7928 19441.43  1695.49 18758.07  2925.17 19787.18  2080.66  148.984   12.224  154.738   8.3281 -5.754623 14.79104 
1 1 1   10    8    7 o   68.803   8.1414  3955.46  890.141  4153.65  1578.98  3863.13  1077.72   68.477   14.671   67.423   10.181 1.054657 17.85711 
1 1 1   10    8    8 o  230.496   10.103 44237.13  3773.86 46955.89  5422.32 41682.91  5255.68  233.913   14.374  219.949   14.832 13.96390 20.65430 
1 1 1   10    8    9 o   65.046   8.3332  3538.64  858.197  4548.55  1418.44  2955.49  1077.86   72.669   12.496   58.468   11.783 14.20033 17.17489 
1 1 1   10    8   12 o   81.367   11.670  5700.25  1494.67  5964.59  1654.47  4526.75  3485.98   82.821   12.735   69.195   24.659 13.62661 27.75303 
1 1 1   10    8   13 f   95.171   11.041  7729.67  1671.21  8348.03  1911.73  5725.57  3441.61   98.395   12.255   75.750   24.546 22.64444 27.43506 
1 1 1   10    8   14 o   79.979   6.0643  5288.79  780.122  5572.58  1092.45  4993.48  1114.40   81.380   8.4048   76.730   9.1423 4.649277 12.41863 
1 1 1   10    8   15 f   77.310   7.8565  5035.62  970.613  5349.13  1598.77  4852.62  1221.47   77.166   13.263   74.856   10.346 2.309219 16.82107 
1 1 1   10    8   16 o   66.317   7.8133  3699.31  823.573  3421.02  1196.88  3949.58  1135.00   62.133   12.322   67.519   10.732 -5.386890 16.34079 
1 1 1   10    9    0 o  195.663   8.9562 31529.73  2839.80 29435.56  4003.22 33651.02  4029.06  186.820   13.310  200.273   12.476 -13.45372 18.24325 
1 1 1   10    9    1 o  322.035   9.6064 85651.90  5013.27 85734.70  7092.71 85569.24  7086.95  319.067   13.717  318.757   13.720 0.3099976 19.40099 
1 1 1   10    9    2 o   61.039   9.4225  3144.26  902.012   0.0000   0.0000  3144.26  902.012  ?   ?    61.039   9.4225 0.000000 9.422467 
1 1 1   10    9    3 o  138.033   8.3441 15739.02  1857.67   0.0000   0.0000 15739.02  1857.67  ?   ?   138.033   8.3441 0.000000 8.344073 
1 1 1   10    9    4 f   94.147   14.987  7731.39  2209.87  7731.39  2209.87   0.0000   0.0000   94.147   14.987  ?   ?  0.000000 14.98687 
1 1 1   10    9    5 o   65.245   15.706  3808.43  1640.57  3808.43  1640.57   0.0000   0.0000   65.245   15.706  ?   ?  0.000000 15.70554 
1 1 1   10    9    6 o  176.493   12.986 26533.62  3688.15 26533.62  3688.15   0.0000   0.0000  176.493   12.986  ?   ?  0.000000 12.98634 
1 1 1   10    9    7 o   60.270   8.8324  3062.10  837.048  4338.08  1553.40  2540.01  993.645   70.265   14.132   54.069   11.682 16.19521 18.33504 
1 1 1   10    9    8 f   40.283   10.565  1397.22  698.252  1297.28  1480.25  1425.83  791.891   43.005   15.957   40.764   11.492 2.240974 19.66450 
1 1 1   10    9    9 o   74.853   9.7341  4709.19  1152.81  2618.52  1808.62  6139.83  1496.12   55.172   17.785   85.217   11.097 -30.04499 20.96318 
1 1 1   10    9   10 o   32.725   14.565 -423.2700  1555.84 -423.2700  1555.84   0.0000   0.0000   32.725   14.565  ?   ?  0.000000 14.56451 
1 1 1   10    9   11 o   82.632   13.954  6026.93  1801.96  6026.93  1801.96   0.0000   0.0000   82.632   13.954  ?   ?  0.000000 13.95374 
1 1 1   10    9   12 o  141.149   6.4475 16373.94  1474.76 16316.56  1880.50 16465.61  2376.89  140.015   8.3254  139.528   10.591 0.4868622 13.47166 
1 1 1   10    9   13 o  130.600   6.1905 14040.09  1310.16 14418.96  1792.14 13605.16  1920.16  131.209   8.4738  126.963   9.3994 4.246078 12.65524 
1 1 1   10    9   14 o   42.960   10.925  1642.77  762.282  1239.82  1382.37  1818.82  913.765   40.581   15.345   44.950   12.222 -4.369568 19.61787 
1 1 1   10    9   15 o   58.640   10.456  2989.55  957.185  2149.46  1667.36  3402.51  1169.00   49.528   17.100   62.025   12.065 -12.49791 20.92726 
1 1 1   10   10    0 o  127.733   8.4846 13497.29  1746.28 13917.72  2922.57 13263.84  2177.80  127.326   14.418  125.830   10.784 1.496422 18.00527 
1 1 1   10   10    2 o   87.348   8.6575  6358.00  1209.33  7815.94  2344.65  5829.56  1411.58   94.160   15.934   82.980   10.750 11.18017 19.22136 
1 1 1   10   10    3 o  117.288   8.3788 11411.52  1582.06  9448.97  2587.67 12583.00  1999.24  103.553   15.931  122.538   10.159 -18.98518 18.89447 
1 1 1   10   10    4 o   29.368   11.480  462.432  791.783   0.0000   0.0000  462.432  791.783  ?   ?    29.368   11.480 0.000000 11.48000 
1 1 1   10   10    5 o  134.768   8.6548 15065.06  1880.18 15599.72  2363.81 14144.23  3102.16  136.288   10.791  127.492   15.322 8.795830 18.74047 
1 1 1   10   10    6 o   70.615   13.726  4347.17  1514.10  4347.17  1514.10   0.0000   0.0000   70.615   13.726  ?   ?  0.000000 13.72575 
1 1 1   10   10    8 f  260.523   20.612 60918.24  8630.85   0.0000   0.0000 60918.24  8630.85  ?   ?   260.523   20.612 0.000000 20.61166 
1 1 1   10   10    9 o  164.544   12.681 23116.21  3355.17 23116.21  3355.17   0.0000   0.0000  164.544   12.681  ?   ?  0.000000 12.68051 
1 1 1   10   10   10 o  109.234   6.2120  9829.98  1095.08 10113.04  1492.73  9500.12  1611.41  110.048   8.4345  106.237   9.4589 3.811081 12.67328 
1 1 1   10   10   11 o   23.637   10.076   30.430  679.408   32.966  1043.31   28.563  895.250   28.911   12.409   26.890   11.517 2.020237 16.92960 
1 1 1   10   10   12 o   91.430   6.8014  6947.79  1000.52  7098.31  1403.73  6792.36  1426.45   91.295   9.6336   89.095   10.056 2.199532 13.92557 
1 1 1   10   10   13 o   62.323   10.058  3376.76  981.198  2585.31  1816.26  3702.93  1165.99   52.674   17.855   64.676   11.549 -12.00178 21.26459 
1 1 1   10   10   14 o   95.079   8.6682  7615.65  1320.90  6441.42  2099.93  8384.43  1699.15   83.635   16.078   98.801   10.788 -15.16560 19.36164 
1 1 1   10   11    0 o  116.562   6.4650 11166.08  1216.40 11070.61  1927.63 11229.25  1568.01  114.763   10.481  116.342   8.3727 -1.579109 13.41436 
1 1 1   10   11    1 o  101.544   6.3210  8476.85  1034.99  7498.99  1602.22  9177.09  1355.83   94.209   10.684  105.223   8.0115 -11.01328 13.35383 
1 1 1   10   11    2 o  106.183   6.3682  9266.57  1090.73  9542.33  1566.12  9006.83  1519.97  106.976   9.1212  103.912   9.1185 3.063759 12.89742 
1 1 1   10   11    3 o  155.450   7.6317 19866.21  1922.51 20488.02  2240.01 18127.22  3746.00  157.250   8.8260  144.090   16.331 13.15913 18.56344 
1 1 1   10   11    4 o   97.276   9.7347  7908.05  1513.96  9019.86  1736.73  4389.01  3089.80  103.710   10.477   69.778   23.290 33.93205 25.53859 
1 1 1   10   11    6 f  276.557   10.709 63650.39  4799.44 39115.30  5964.09 108733.60  8084.60  211.584   17.553  358.216   13.927 -146.6319 22.40672 
1 1 1   10   11    7 o   69.311   12.847  4185.40  1389.79  4185.40  1389.79   0.0000   0.0000   69.311   12.847  ?   ?  0.000000 12.84651 
1 1 1   10   11    8 o   86.162   7.1148  6158.10  984.531  5879.06  1357.59  6467.65  1429.90   83.133   10.297   87.241   10.314 -4.107513 14.57431 
1 1 1   10   11    9 o  166.297   6.5888 22748.59  1775.62 23015.28  2385.37 22417.18  2659.07  166.030   8.8981  163.158   10.107 2.872559 13.46554 
1 1 1   10   11   10 o  105.659   7.9331  9311.83  1348.42 10307.28  2278.50  8775.28  1672.80  108.573   13.223  101.564   10.306 7.008759 16.76522 
1 1 1   10   11   11 o  106.801   8.2171  9596.80  1411.25 10018.32  2306.51  9344.57  1784.20  105.764   13.785  104.047   10.736 1.717392 17.47260 
1 1 1   10   11   12 o   82.032   10.769  5840.65  1396.93   0.0000   0.0000  5840.65  1396.93  ?   ?    82.032   10.769 0.000000 10.76860 
1 1 1   10   11   13 o   68.933   9.3681  4060.08  1019.38  3876.64  1532.34  4205.72  1365.31   65.015   14.867   68.785   12.717 -3.770210 19.56420 
1 1 1   10   12    0 o  155.411   9.7485 20077.60  2442.70 19209.49  3033.86 21677.53  4118.70  150.767   12.531  158.039   16.317 -7.271194 20.57341 
1 1 1   10   12    1 o  130.217   10.020 14127.25  2098.10 15208.08  2547.07 11845.95  3700.44  134.432   11.812  114.169   20.766 20.26308 23.89010 
1 1 1   10   12    2 o  141.006   9.7699 16524.04  2218.69 16504.73  2637.27 16570.81  4104.18  140.161   11.719  136.630   19.055 3.531265 22.37003 
1 1 1   10   12    3 o   80.684   14.425  5663.64  1816.88  5663.64  1816.88   0.0000   0.0000   80.684   14.425  ?   ?  0.000000 14.42530 
1 1 1   10   12    4 o   63.983   9.6415  3462.33  968.653  4473.29  1365.36  2437.86  1374.45   72.143   12.108   52.697   15.234 19.44678 19.45939 
1 1 1   10   12    5 o   28.536   11.639  295.615  849.600 -105.7480  1205.40  691.842  1197.67   30.248   13.160   35.696   14.069 -5.447363 19.26467 
1 1 1   10   12    6 o   86.352   12.647  6475.76  1717.29   0.0000   0.0000  6475.76  1717.29  ?   ?    86.352   12.647 0.000000 12.64676 
1 1 1   10   12    7 o   34.827   13.828  650.910  1165.05   0.0000   0.0000  650.910  1165.05  ?   ?    34.827   13.828 0.000000 13.82828 
1 1 1   10   12    8 o   95.916   10.066  7802.32  1541.27  7802.32  1541.27   0.0000   0.0000   95.916   10.066  ?   ?  0.000000 10.06593 
1 1 1   10   12    9 o   48.359   18.064  1897.05  1903.33  1897.05  1903.33   0.0000   0.0000   48.359   18.064  ?   ?  0.000000 18.06422 
1 1 1   10   12   11 o   91.323   7.3263  6962.14  1075.09  6000.05  1492.49  7999.76  1549.97   83.021   11.394   96.742   10.033 -13.72041 15.18134 
1 1 1   10   12   12 o   91.916   8.7903  7137.65  1293.38  9846.95  2233.34  5770.47  1586.50  105.503   13.362   80.880   12.508 24.62252 18.30308 
1 1 1   10   13    0 o  151.154   8.8236 18904.28  2151.94 18878.50  3159.28 18926.60  2939.23  149.167   13.206  149.844   12.210 -0.6762543 17.98591 
1 1 1   10   13    2 o   78.934   12.798  5391.42  1581.01  1848.93  4000.64  6047.06  1721.10   59.560   24.865   83.555   13.145 -23.99428 28.12623 
1 1 1   10   13    3 o   65.449   8.9003  3616.79  919.496  3355.43  1245.68  3929.67  1362.95   61.746   12.867   66.879   13.044 -5.133064 18.32215 
1 1 1   10   13    4 o   69.473   11.288  4173.32  1227.16  2900.06  2414.69  4616.67  1424.88   57.527   20.521   72.644   12.558 -15.11707 24.05822 
1 1 1   10   13    5 o   88.231   7.8321  6489.99  1108.20  6702.19  1547.80  6266.78  1587.43   88.493   11.033   85.204   11.815 3.288918 16.16524 
1 1 1   10   13    6 o   69.020   11.419  4132.62  1232.56  3904.19  2343.59  4219.96  1449.16   64.198   20.197   68.947   13.453 -4.748184 24.26748 
1 1 1   10   13    7 o   44.388   14.952  1695.54  1273.54   0.0000   0.0000  1695.54  1273.54  ?   ?    44.388   14.952 0.000000 14.95198 
1 1 1   10   13    8 o  268.865   18.876 69368.83  8172.34   0.0000   0.0000 69368.83  8172.34  ?   ?   268.865   18.876 0.000000 18.87632 
1 1 1   10   13    9 o   34.870   15.796 -575.4599  1922.28 -575.4599  1922.28   0.0000   0.0000   34.870   15.796  ?   ?  0.000000 15.79615 
1 1 1   10   13   10 o   34.872   15.484 -250.2094  1748.70 -250.2094  1748.70   0.0000   0.0000   34.872   15.484  ?   ?  0.000000 15.48418 
1 1 1   10   14    0 o  219.198   9.6397 40129.68  3424.18 45541.44  6638.61 38168.00  3996.89  224.292   18.427  212.023   11.678 12.26816 21.81609 
1 1 1   10   14    1 o   49.963   20.519  1362.73  2663.54  2495.94  3839.69  311.634  3697.95   60.204   24.671   51.576   22.728 8.628468 33.54367 
1 1 1   10   14    2 o  190.998   16.948 32636.03  5191.24 32636.03  5191.24   0.0000   0.0000  190.998   16.948  ?   ?  0.000000 16.94809 
1 1 1   10   14    3 o   94.528   10.073  7570.01  1519.32  6502.98  2816.94  8007.75  1804.25   81.979   21.085   96.504   11.782 -14.52519 24.15302 
1 1 1   10   14    4 o  143.211   9.3113 17233.22  2149.20 15850.49  3425.73 18130.69  2759.91  132.622   16.282  145.353   11.819 -12.73064 20.11933 
1 1 1   10   14    5 o   38.623   14.077  1153.04  1143.71  726.269  2433.43  1274.05  1295.74   44.662   19.054   40.598   14.955 4.063988 24.22204 
1 1 1   10   14    6 o  136.780   7.4019 15624.91  1634.56 14482.04  2101.40 17375.70  2600.92  130.048   10.049  141.409   11.448 -11.36078 15.23309 
1 1 1   10   14    7 o   43.828   12.593  1724.61  941.826  1593.87  1399.99  1832.70  1272.94   43.617   15.618   45.368   14.940 -1.751205 21.61308 
1 1 1   10   14    8 o   51.871   25.268 -6147.9409  6846.73   0.0000   0.0000 -6147.9409  6846.73  ?   ?    51.871   25.268 0.000000 25.26826 
1 1 1   10   14    9 o  103.521   34.881 14834.50  6930.82   0.0000   0.0000 14834.50  6930.82  ?   ?   103.521   34.881 0.000000 34.88063 
1 1 1   10   15    0 o   66.305   26.286  3830.65  4203.58  3830.65  4203.58   0.0000   0.0000   66.305   26.286  ?   ?  0.000000 26.28575 
1 1 1   10   15    1 o  109.759   24.673 12379.08  4281.72 12379.08  4281.72   0.0000   0.0000  109.759   24.673  ?   ?  0.000000 24.67262 
1 1 1   10   15    2 o   93.207   10.347  7450.03  1536.53  6410.88  3172.05  7768.61  1756.34   78.339   23.282   94.488   11.722 -16.14857 26.06626 
1 1 1   10   15    3 o  130.964   8.7028 14472.82  1836.47 14359.18  3343.07 14521.94  2197.79  123.799   17.122  130.010   10.522 -6.210548 20.09664 
1 1 1   10   15    4 o  121.901   11.027 12860.47  2154.73   0.0000   0.0000 12860.47  2154.73  ?   ?   121.901   11.027 0.000000 11.02700 
1 1 1   10   15    5 o   49.272   16.682  2170.07  1585.46  2371.36  1641.34 -636.4795  6128.70   51.064   16.972   57.515   26.819 -6.451077 31.73807 
1 1 1   10   15    6 o   31.293   14.801 -1835.8280  1985.04 -1835.8280  1985.04   0.0000   0.0000   31.293   14.801  ?   ?  0.000000 14.80100 
1 1 1   10   16    0 o   81.558   14.611  6070.13  1860.13  6304.06  2037.44  4898.91  4558.84   82.376   15.838   68.227   27.269 14.14882 31.53484 
1 1 1   10   16    1 o   91.822   28.181  9857.27  4594.57   0.0000   0.0000  9857.27  4594.57  ?   ?    91.822   28.181 0.000000 28.18061 
1 1 1   10   16    2 o   29.222   13.179 -482.1208  1321.13 -482.1208  1321.13   0.0000   0.0000   29.222   13.179  ?   ?  0.000000 13.17928 
1 1 1   10   16    3 o   26.248   12.689 -2329.7390  1642.06 -1787.9290  1715.08 -8289.7959  5688.33   28.670   13.618   44.533   21.963 -15.86322 25.84221 
1 1 1   10   16    4 o   99.272   9.7579  8385.17  1549.49  6663.60  2169.68 10177.15  2213.60   84.832   16.376  107.606   12.954 -22.77396 20.88018 
1 1 1   10   17    0 o  173.693   11.142 25798.24  3119.60 47146.08  5870.02 17395.70  3682.72  229.040   15.914  137.955   16.821 91.08534 23.15624 
1 1 1   11  -17    0 o   74.859   9.3093  4797.82  1104.93  4797.82  1104.93   0.0000   0.0000   74.859   9.3093  ?   ?  0.000000 9.309348 
1 1 1   11  -17    1 o  152.735   7.8132 19513.61  1927.38 20270.66  2699.66 18726.61  2752.55  153.416   10.930  146.834   11.664 6.582336 15.98497 
1 1 1   11  -17    2 f   91.502   10.133  7193.25  1477.35   0.0000   0.0000  7193.25  1477.35  ?   ?    91.502   10.133 0.000000 10.13333 
1 1 1   11  -17    3 o   27.883   8.6423  652.774  430.907  877.008  521.513  170.290  764.991   31.931   9.4281   25.981   10.862 5.949926 14.38316 
1 1 1   11  -17    4 o   74.595   5.6750  4599.07  680.862  5070.19  978.400  4156.70  948.085   77.662   7.8834   70.024   8.5313 7.637817 11.61603 
1 1 1   11  -17    5 o  128.864   6.7028 13749.10  1394.90 13379.48  1719.34 14460.89  2385.95  126.326   8.4474  129.559   11.483 -3.232735 14.25554 
1 1 1   11  -17    6 o   35.405   8.1074  1082.69  455.143  1432.74  536.959  189.313  857.813   40.764   8.4076   27.518   11.503 13.24621 14.24831 
1 1 1   11  -17    7 f   43.301   15.917  1455.39  1466.78   0.0000   0.0000  1455.39  1466.78  ?   ?    43.301   15.917 0.000000 15.91720 
1 1 1   11  -16    0 o  140.783   6.2713 16393.86  1430.75 16167.17  2334.17 16530.29  1810.81  136.900   10.604  140.270   7.9993 -3.370377 13.28292 
1 1 1   11  -16    1 f  134.348   6.0204 14889.20  1310.73 14084.24  2121.46 15386.20  1666.96  128.145   10.303  135.658   7.6135 -7.513458 12.81081 
1 1 1   11  -16    2 o   31.586   11.399  750.349  747.219   0.0000   0.0000  750.349  747.219  ?   ?    31.586   11.399 0.000000 11.39852 
1 1 1   11  -16    3 o   86.621   7.2889  6270.50  1013.66   0.0000   0.0000  6270.50  1013.66  ?   ?    86.621   7.2889 0.000000 7.288943 
1 1 1   11  -16    4 o   38.482   7.7576  1274.59  467.067  1294.16  517.317  1188.28  1086.40   38.615   8.4975   38.545   13.763 0.6971359E-01 16.17462 
1 1 1   11  -16    5 o  139.241   7.5879 16175.88  1705.69 17199.12  2312.89 14955.84  2525.53  142.028   10.115  131.063   12.025 10.96484 15.71365 
1 1 1   11  -16    6 o   54.793   12.360  2696.95  1071.37   0.0000   0.0000  2696.95  1071.37  ?   ?    54.793   12.360 0.000000 12.36004 
1 1 1   11  -16    7 f   58.049   5.9717  2803.51  553.744  2415.95  639.857  3959.70  1105.16   53.396   7.6100   67.542   10.433 -14.14636 12.91368 
1 1 1   11  -15    0 o   24.733   7.7963  502.399  349.034  350.473  489.338  659.747  497.993   23.977   9.1147   28.517   9.3423 -4.540247 13.05210 
1 1 1   11  -15    1 o   26.896   9.8809  498.567  565.118   0.0000   0.0000  498.567  565.118  ?   ?    26.896   9.8809 0.000000 9.880941 
1 1 1   11  -15    2 o  107.335   5.5619  9465.23  964.105  9476.50  1548.27  9458.09  1232.14  106.196   9.0841  106.813   7.1598 -0.6177444 11.56649 
1 1 1   11  -15    3 o  168.273   8.8389 23642.53  2401.84 28131.39  3319.87 18712.56  3479.16  181.911   11.318  145.685   14.949 36.22520 18.74978 
1 1 1   11  -15    4 o   49.701   6.9048  2071.39  541.097  1609.66  980.061  2273.85  648.974   42.999   12.978   51.842   7.9808 -8.842972 15.23563 
1 1 1   11  -15    5 o   37.378   12.476  1145.97  886.526   0.0000   0.0000  1145.97  886.526  ?   ?    37.378   12.476 0.000000 12.47550 
1 1 1   11  -15    6 o   63.566   7.5954  3382.25  766.904  3382.25  766.904   0.0000   0.0000   63.566   7.5954  ?   ?  0.000000 7.595352 
1 1 1   11  -15    7 o   99.047   6.5388  8100.64  1043.63  9520.29  1414.52  6404.69  1546.06  106.847   8.2328   86.367   11.319 20.47975 13.99625 
1 1 1   11  -14    0 o   74.055   10.433  4686.58  1217.39  4686.58  1217.39   0.0000   0.0000   74.055   10.433  ?   ?  0.000000 10.43338 
1 1 1   11  -14    1 o   74.514   6.7982  4601.74  811.856   0.0000   0.0000  4601.74  811.856  ?   ?    74.514   6.7982 0.000000 6.798191 
1 1 1   11  -14    2 o  129.253   5.8470 13680.69  1224.70 16311.43  2084.27 12293.41  1513.55  139.750   9.2558  121.824   7.7064 17.92625 12.04401 
1 1 1   11  -14    3 o   71.879   6.4827  4273.32  746.989  4885.96  949.921  3280.61  1209.20   76.578   7.7620   61.147   12.621 15.43089 14.81719 
1 1 1   11  -14    4 o  105.245   6.5448  9127.20  1110.69   0.0000   0.0000  9127.20  1110.69  ?   ?   105.245   6.5448 0.000000 6.544771 
1 1 1   11  -14    5 o   78.017   8.5427  5100.31  1062.39   0.0000   0.0000  5100.31  1062.39  ?   ?    78.017   8.5427 0.000000 8.542738 
1 1 1   11  -14    6 o  177.211   7.9042 25956.80  2269.90 24044.63  3158.39 27999.56  3264.47  168.277   11.654  182.007   11.121 -13.72961 16.10884 
1 1 1   11  -13    0 o   94.853   6.5248  7400.79  996.835  6099.46  1477.08  8489.18  1350.84   84.854   11.001  101.169   8.3130 -16.31438 13.78841 
1 1 1   11  -13    1 o  141.559   6.9232 16425.16  1588.20 15075.42  2231.17 17811.50  2261.22  134.313   10.330  146.353   9.5872 -12.03998 14.09338 
1 1 1   11  -13    2 o  126.508   10.238 13368.27  2080.96   0.0000   0.0000 13368.27  2080.96  ?   ?   126.508   10.238 0.000000 10.23834 
1 1 1   11  -13    3 o   66.914   6.4722  3696.15  693.051   0.0000   0.0000  3696.15  693.051  ?   ?    66.914   6.4722 0.000000 6.472193 
1 1 1   11  -13    4 o   71.051   5.9458  4151.38  678.311  4151.38  678.311   0.0000   0.0000   71.051   5.9458  ?   ?  0.000000 5.945797 
1 1 1   11  -13    5 o  175.003   8.1487 25188.62  2310.94 25181.26  3210.04 25196.53  3329.57  173.368   11.491  173.197   11.936 0.1705170 16.56817 
1 1 1   11  -13    6 o  208.564   13.612 36908.32  4575.35   0.0000   0.0000 36908.32  4575.35  ?   ?   208.564   13.612 0.000000 13.61183 
1 1 1   11  -12    0 o   52.345   6.0819  2271.85  506.292  2271.85  506.292   0.0000   0.0000   52.345   6.0819  ?   ?  0.000000 6.081863 
1 1 1   11  -12    1 o   66.232   9.1266  3697.78  953.550   0.0000   0.0000  3697.78  953.550  ?   ?    66.232   9.1266 0.000000 9.126615 
1 1 1   11  -12    2 o   47.528   9.4360  1935.40  701.126  1935.40  701.126   0.0000   0.0000   47.528   9.4360  ?   ?  0.000000 9.436036 
1 1 1   11  -12    3 o   57.905   4.4707  2746.69  416.266  2961.46  672.193  2613.10  530.153   59.672   7.0901   56.239   5.9053 3.432781 9.227264 
1 1 1   11  -12    4 o   94.611   6.1049  7347.92  931.000  6684.71  1372.05  7913.83  1267.43   89.350   9.6280   97.741   8.0741 -8.391449 12.56542 
1 1 1   11  -12    5 o  174.914   8.3304 25182.79  2361.28 27645.74  3315.58 22647.91  3363.64  181.757   11.313  163.720   12.779 18.03722 17.06721 
1 1 1   11  -11    1 o  126.904   9.4451 13455.91  1928.49 13455.91  1928.49   0.0000   0.0000  126.904   9.4451  ?   ?  0.000000 9.445127 
1 1 1   11  -11    2 o   35.467   5.4678  1051.34  304.165  1051.34  304.165   0.0000   0.0000   35.467   5.4678  ?   ?  0.000000 5.467797 
1 1 1   11  -11    3 o   28.474   4.7349  678.464  210.811  438.881  313.840  875.439  284.568   23.289   7.3983   32.267   5.6480 -8.977705 9.307758 
1 1 1   11  -11    4 o   48.407   7.2422  1966.52  550.655   0.0000   0.0000  1966.52  550.655  ?   ?    48.407   7.2422 0.000000 7.242185 
1 1 1   11  -11    5 o   91.941   10.636  7140.34  1555.48  7140.34  1555.48   0.0000   0.0000   91.941   10.636  ?   ?  0.000000 10.63642 
1 1 1   11  -11    6 o   91.238   8.2197  6913.65  1202.26   0.0000   0.0000  6913.65  1202.26  ?   ?    91.238   8.2197 0.000000 8.219664 
1 1 1   11  -10    0 o   56.855   5.9595  2671.32  540.917   0.0000   0.0000  2671.32  540.917  ?   ?    56.855   5.9595 0.000000 5.959504 
1 1 1   11  -10    1 f   90.686   8.9856  6861.36  1303.14   0.0000   0.0000  6861.36  1303.14  ?   ?    90.686   8.9856 0.000000 8.985587 
1 1 1   11  -10    2 f  143.372   10.088 17153.69  2328.81 17153.69  2328.81   0.0000   0.0000  143.372   10.088  ?   ?  0.000000 10.08762 
1 1 1   11  -10    3 o   59.004   7.1473  2896.50  669.465  2896.50  669.465   0.0000   0.0000   59.004   7.1473  ?   ?  0.000000 7.147310 
1 1 1   11  -10    5 o   24.172   8.1997  447.712  383.038   0.0000   0.0000  447.712  383.038  ?   ?    24.172   8.1997 0.000000 8.199715 
1 1 1   11  -10    6 f   64.582   9.8514  3535.99  998.373  3535.99  998.373   0.0000   0.0000   64.582   9.8514  ?   ?  0.000000 9.851445 
1 1 1   11   -9    0 o  188.036   8.0979 29074.80  2467.56 25671.42  3440.92 32678.08  3540.53  174.674   12.233  197.800   11.090 -23.12624 16.51194 
1 1 1   11   -9    1 o  170.232   11.612 24284.59  3184.33   0.0000   0.0000 24284.59  3184.33  ?   ?   170.232   11.612 0.000000 11.61241 
1 1 1   11   -9    2 o  102.203   6.1630  8563.99  1015.95   0.0000   0.0000  8563.99  1015.95  ?   ?   102.203   6.1630 0.000000 6.162955 
1 1 1   11   -9    3 o   31.751   7.2408  858.545  364.302   0.0000   0.0000  858.545  364.302  ?   ?    31.751   7.2408 0.000000 7.240811 
1 1 1   11   -9    4 o   91.636   8.1296  6953.39  1194.70  6953.39  1194.70   0.0000   0.0000   91.636   8.1296  ?   ?  0.000000 8.129593 
1 1 1   11   -9    6 o  203.048   13.005 34815.77  4256.58   0.0000   0.0000 34815.77  4256.58  ?   ?   203.048   13.005 0.000000 13.00454 
1 1 1   11   -9   19 o   10.303   4.8336 -212.1169  204.201   0.0000   0.0000 -212.1169  204.201  ?   ?    10.303   4.8336 0.000000 4.833636 
1 1 1   11   -8    0 f   96.984   6.2584  7716.11  978.352  8870.68  1341.17  6402.93  1430.32  103.618   8.0503   87.349   10.303 16.26981 13.07509 
1 1 1   11   -8    1 o  186.237   12.301 29107.62  3691.59   0.0000   0.0000 29107.62  3691.59  ?   ?   186.237   12.301 0.000000 12.30113 
1 1 1   11   -8    2 o  131.396   6.8287 14160.92  1449.03 14160.92  1449.03   0.0000   0.0000  131.396   6.8287  ?   ?  0.000000 6.828680 
1 1 1   11   -8    5 o   96.571   6.0919  7642.82  948.466  7642.82  948.466   0.0000   0.0000   96.571   6.0919  ?   ?  0.000000 6.091879 
1 1 1   11   -8    6 o  114.163   9.7457 10838.54  1785.71 10838.54  1785.71   0.0000   0.0000  114.163   9.7457  ?   ?  0.000000 9.745662 
1 1 1   11   -8    7 o   70.821   7.6616  4160.68  865.289   0.0000   0.0000  4160.68  865.289  ?   ?    70.821   7.6616 0.000000 7.661615 
1 1 1   11   -8   16 o  129.571   9.4652 13996.26  1973.69   0.0000   0.0000 13996.26  1973.69  ?   ?   129.571   9.4652 0.000000 9.465195 
1 1 1   11   -8   17 o   65.303   6.0377  3525.81  631.704  3198.78  1101.48  3686.08  771.122   60.579   11.643   66.491   7.2752 -5.912556 13.72923 
1 1 1   11   -8   19 o   79.483   11.874  5435.21  1482.51  5435.21  1482.51   0.0000   0.0000   79.483   11.874  ?   ?  0.000000 11.87384 
1 1 1   11   -7    0 o  113.311   9.3521 10649.45  1701.93   0.0000   0.0000 10649.45  1701.93  ?   ?   113.311   9.3521 0.000000 9.352137 
1 1 1   11   -7    1 o   76.215   12.249  4952.89  1461.57  4952.89  1461.57   0.0000   0.0000   76.215   12.249  ?   ?  0.000000 12.24858 
1 1 1   11   -7    2 o  124.185   4.7563 12549.99  957.184 12078.46  1392.98 12971.80  1317.50  121.303   7.1174  125.859   6.4817 -4.556190 9.626523 
1 1 1   11   -7    3 o  211.636   6.4477 36581.84  2211.30 36681.69  3149.16 36484.71  3105.80  211.056   9.2075  210.526   9.1035 0.5295105 12.94806 
1 1 1   11   -7    4 o   72.391   7.4260  4334.91  858.824   0.0000   0.0000  4334.91  858.824  ?   ?    72.391   7.4260 0.000000 7.426033 
1 1 1   11   -7    5 o  133.601   6.5635 14583.81  1421.02   0.0000   0.0000 14583.81  1421.02  ?   ?   133.601   6.5635 0.000000 6.563496 
1 1 1   11   -7    6 o   19.553   5.5939  318.933  186.202  496.745  313.888  222.385  231.294   24.502   7.3333   17.831   6.3520 6.671297 9.701805 
1 1 1   11   -7    9 o  116.877   8.9944 11327.02  1690.46 11327.02  1690.46   0.0000   0.0000  116.877   8.9944  ?   ?  0.000000 8.994352 
1 1 1   11   -7   10 o   21.572   7.5880  336.911  329.065  336.911  329.065   0.0000   0.0000   21.572   7.5880  ?   ?  0.000000 7.588009 
1 1 1   11   -7   12 o  188.404   12.251 29769.46  3720.01 29769.46  3720.01   0.0000   0.0000  188.404   12.251  ?   ?  0.000000 12.25075 
1 1 1   11   -7   15 o  150.109   6.6429 18461.08  1615.93 18548.78  2551.18 18402.32  2088.25  148.838   10.648  149.052   8.6831 -0.2140198 13.73925 
1 1 1   11   -7   16 o   54.013   10.765  2515.83  909.175  2515.83  909.175   0.0000   0.0000   54.013   10.765  ?   ?  0.000000 10.76496 
1 1 1   11   -7   18 o   68.613   7.6984  3943.27  841.208  4191.22  929.885  2826.12  1973.81   70.585   8.2871   55.880   18.613 14.70531 20.37490 
1 1 1   11   -7   19 o   41.996   13.594  1486.22  1055.88  1941.99  1157.19 -780.1294  2580.45   47.107   14.076   40.792   18.406 6.314526 23.17172 
1 1 1   11   -6    0 o  113.289   11.290 10728.33  2045.03 10728.33  2045.03   0.0000   0.0000  113.289   11.290  ?   ?  0.000000 11.28960 
1 1 1   11   -6    1 o  133.169   5.6139 14447.42  1211.51 15386.47  1507.15 12732.59  2036.69  137.259   6.7758  123.838   10.241 13.42038 12.27935 
1 1 1   11   -6    2 o  116.486   4.3855 11031.13  827.855 11910.08  1211.26 10260.64  1134.07  120.679   6.2148  111.978   6.2749 8.701576 8.831623 
1 1 1   11   -6    3 o   99.611   4.7949  8072.15  774.003  7058.36  1343.11  8576.22  947.077   92.236   9.1046  102.428   5.7287 -10.19266 10.75691 
1 1 1   11   -6    5 o  118.150   8.9332 11539.87  1697.77   0.0000   0.0000 11539.87  1697.77  ?   ?   118.150   8.9332 0.000000 8.933229 
1 1 1   11   -6    6 o   56.603   7.1087  2660.70  637.672   0.0000   0.0000  2660.70  637.672  ?   ?    56.603   7.1087 0.000000 7.108665 
1 1 1   11   -6    7 o   58.494   5.5172  2812.78  516.805   0.0000   0.0000  2812.78  516.805  ?   ?    58.494   5.5172 0.000000 5.517182 
1 1 1   11   -6    8 o   50.777   8.2300  2168.45  654.027  2168.45  654.027   0.0000   0.0000   50.777   8.2300  ?   ?  0.000000 8.229994 
1 1 1   11   -6   10 o  157.025   7.5666 20231.01  1925.43 19345.94  2626.37 21259.42  2831.07  152.254   10.713  159.506   11.020 -7.252121 15.36911 
1 1 1   11   -6   11 o   94.502   6.4022  7339.25  974.665  7423.29  1259.82  7213.95  1538.28   94.599   8.3019   92.628   10.429 1.970879 13.33028 
1 1 1   11   -6   12 o   26.498   8.7809  551.779  439.474  551.779  439.474   0.0000   0.0000   26.498   8.7809  ?   ?  0.000000 8.780900 
1 1 1   11   -6   13 o  193.585   8.7203 30806.13  2735.64 29192.33  3753.85 32633.90  3994.97  186.673   12.481  197.374   12.555 -10.70132 17.70350 
1 1 1   11   -6   14 o  235.844   11.014 46082.84  4209.62 53151.74  5862.60 38558.88  6048.36  250.919   14.479  211.390   17.822 39.52899 22.96285 
1 1 1   11   -6   15 o  120.225   8.6137 11970.20  1667.06 13453.42  2019.07  8793.45  2954.88  127.070   9.8829   98.729   19.160 28.34048 21.55852 
1 1 1   11   -6   16 o   23.203   7.8509  413.719  351.133  520.119  966.541  397.541  376.883   31.936   12.622   23.233   8.1235 8.703300 15.01032 
1 1 1   11   -6   17 o  111.586   6.1617 10226.17  1109.90 12146.65  1908.77  9245.14  1364.24  120.439   9.8664  105.580   8.0339 14.85900 12.72361 
1 1 1   11   -6   18 o  102.584   5.2832  8635.51  875.293  9136.43  1144.85  7930.77  1357.95  105.112   6.7569   97.244   8.7094 7.867676 11.02314 
1 1 1   11   -6   19 o   99.812   6.5415  8216.79  1052.21  9376.80  1711.89  7512.44  1333.95  105.406   10.147   94.743   8.7883 10.66218 13.42405 
1 1 1   11   -6   20 o   46.130   8.6075  1817.31  619.785  167.073  1390.14  2226.72  692.411   33.942   14.439   51.171   8.6589 -17.22855 16.83637 
1 1 1   11   -5    0 o  102.936   7.0108  8690.33  1162.50  6698.83  1763.44 10220.96  1545.99   89.023   12.574  111.344   8.6356 -22.32078 15.25352 
1 1 1   11   -5    1 o  189.198   9.0095 29369.71  2762.31 25357.62  3958.76 33176.72  3856.26  173.686   14.189  199.807   11.965 -26.12009 18.56014 
1 1 1   11   -5    2 f  182.704   7.0843 27259.93  2097.49 23061.76  3701.11 29246.18  2545.77  165.680   13.914  188.965   8.3135 -23.28476 16.20827 
1 1 1   11   -5    3 o   98.558   5.9717  7944.31  949.279  7467.54  1369.53  8385.18  1316.98   94.975   9.0060  100.879   8.1249 -5.904060 12.12936 
1 1 1   11   -5    4 o  126.257   4.9006 12967.59  1002.67 11508.46  1455.07 14286.92  1383.60  118.370   7.6261  132.331   6.4520 -13.96149 9.989305 
1 1 1   11   -5    5 o  290.477   8.8754 69299.73  4177.86 57798.05  5917.85 80728.07  5898.95  262.351   13.970  311.990   11.667 -49.63916 18.20132 
1 1 1   11   -5    6 o   74.364   5.0022  4521.12  599.312  5809.93  903.316  3507.76  800.990   84.081   6.6848   64.998   7.7578 19.08244 10.24059 
1 1 1   11   -5    8 o  314.051   19.507 85917.58  9878.33   0.0000   0.0000 85917.58  9878.33  ?   ?   314.051   19.507 0.000000 19.50653 
1 1 1   11   -5    9 o   23.395   7.9816  413.712  362.949  413.712  362.949   0.0000   0.0000   23.395   7.9816  ?   ?  0.000000 7.981566 
1 1 1   11   -5   10 o  107.087   8.7853  9503.13  1511.15  9503.13  1511.15   0.0000   0.0000  107.087   8.7853  ?   ?  0.000000 8.785326 
1 1 1   11   -5   12 o  155.495   7.6489 19859.58  1927.39 18884.62  2597.38 21054.28  2875.22  150.299   10.735  158.493   11.268 -8.194427 15.56279 
1 1 1   11   -5   13 o  132.280   4.8406 14245.07  1037.65 14009.12  1427.55 14509.39  1510.91  130.717   6.7623  132.972   7.0367 -2.255692 9.759315 
1 1 1   11   -5   15 o  162.473   6.5475 21586.36  1723.89 20403.42  2134.08 23807.86  2924.50  157.280   8.4034  169.015   10.733 -11.73491 13.63152 
1 1 1   11   -5   17 o   68.148   6.4748  3838.97  706.459  3740.93  1218.00  3888.68  867.243   65.800   11.859   68.245   7.9931 -2.445282 14.30109 
1 1 1   11   -5   18 o  118.483   8.1432 11691.60  1554.05   0.0000   0.0000 11691.60  1554.05  ?   ?   118.483   8.1432 0.000000 8.143238 
1 1 1   11   -5   19 o  105.225   9.2076  9297.12  1554.27  9919.55  1825.83  7658.96  2962.06  108.136   10.554   89.322   20.844 18.81330 23.36344 
1 1 1   11   -5   20 o  237.061   10.524 47109.40  4042.94 37947.15  5340.98 59404.27  6187.02  207.814   15.982  261.820   14.641 -54.00684 21.67441 
1 1 1   11   -4    0 o  281.307   9.5328 64939.88  4345.65 63966.85  7603.04 65412.00  5296.00  274.864   17.155  281.469   11.611 -6.604980 20.71475 
1 1 1   11   -4    1 o  205.641   9.4243 34693.65  3140.63 31372.95  4485.94 37886.00  4398.39  193.472   14.411  213.438   12.775 -19.96558 19.25854 
1 1 1   11   -4    3 o  259.528   8.0169 55094.67  3371.68 49881.73  4787.08 60226.45  4749.67  245.499   12.033  270.290   10.844 -24.79161 16.19794 
1 1 1   11   -4    4 o  351.950   10.465 102067.10  5968.72 92863.34  8454.81 111211.20  8427.34  332.260   15.703  364.785   14.256 -32.52527 21.20856 
1 1 1   11   -4    5 o  286.389   9.7469 67485.93  4523.56 66481.17  7847.30 67985.95  5535.88  279.146   17.435  286.363   11.929 -7.217133 21.12514 
1 1 1   11   -4    6 o   43.039   6.6001  1546.38  445.640  1330.69  942.817  1608.43  505.697   40.257   12.827   43.763   7.3941 -3.505302 14.80527 
1 1 1   11   -4    7 o   91.010   4.5139  6736.11  665.735  6631.04  922.463  6850.32  961.749   89.912   6.3723   91.365   6.5389 -1.452873 9.130345 
1 1 1   11   -4    8 o   87.012   6.1343  6207.68  859.426   0.0000   0.0000  6207.68  859.426  ?   ?    87.012   6.1343 0.000000 6.134253 
1 1 1   11   -4    9 o   67.879   6.7313  3801.59  730.674   0.0000   0.0000  3801.59  730.674  ?   ?    67.879   6.7313 0.000000 6.731305 
1 1 1   11   -4   10 o  132.369   7.1748 14386.92  1533.30 14526.55  2092.79 14225.12  2252.88  132.254   9.8351  130.561   10.743 1.692856 14.56531 
1 1 1   11   -4   11 o  209.891   13.483 37283.03  4561.74 37283.03  4561.74   0.0000   0.0000  209.891   13.483  ?   ?  0.000000 13.48293 
1 1 1   11   -4   12 o  196.419   7.7779 31710.42  2475.72 30949.81  4250.83 32100.85  3045.56  190.701   13.850  196.919   9.5439 -6.217438 16.81956 
1 1 1   11   -4   13 o  131.656   5.5003 14134.53  1173.49 14458.11  1453.91 13529.73  1987.70  132.767   6.7802  127.614   9.6838 5.153297 11.82149 
1 1 1   11   -4   14 o   11.419   5.6987 -1137.3790  428.881 -1137.3790  428.881   0.0000   0.0000   11.419   5.6987  ?   ?  0.000000 5.698670 
1 1 1   11   -4   16 o  137.924   5.6120 15544.74  1254.33 15579.19  1702.65 15503.84  1854.89  137.369   7.6794  136.784   8.4089 0.5850372 11.38778 
1 1 1   11   -4   17 o   85.194   5.2077  5945.99  715.526  5845.81  972.738  6064.10  1056.22   84.051   7.2115   85.492   7.7067 -1.441689 10.55454 
1 1 1   11   -4   18 o   74.262   20.853  5318.38  2612.73   0.0000   0.0000  5318.38  2612.73  ?   ?    74.262   20.853 0.000000 20.85332 
1 1 1   11   -4   19 o   50.654   6.5921  2145.04  528.300  2378.85  899.209  2021.79  652.857   52.173   10.983   48.645   8.5962 3.528374 13.94700 
1 1 1   11   -4   20 o  149.232   5.1845 18197.73  1253.80 20769.03  1768.65 15600.15  1777.66  158.923   6.8675  137.145   8.0336 21.77777 10.56889 
1 1 1   11   -3    0 o  238.076   7.5952 46272.82  2930.31 39583.18  4162.21 52847.16  4126.18  218.745   11.785  253.719   10.035 -34.97429 15.47904 
1 1 1   11   -3    1 o  122.222   6.4836 12204.36  1279.57   0.0000   0.0000 12204.36  1279.57  ?   ?   122.222   6.4836 0.000000 6.483615 
1 1 1   11   -3    2 o   68.391   6.6152  3847.09  724.010  2788.42  1154.72  4532.90  929.389   56.953   12.820   74.083   7.8616 -17.13012 15.03887 
1 1 1   11   -3    3 o   58.327   7.2152  2817.80  667.429  1728.31  1154.51  3364.70  817.966   45.580   14.149   63.649   8.1148 -18.06902 16.31095 
1 1 1   11   -3    4 o  183.445   8.2950 27542.63  2465.91 29909.19  3562.88 25366.69  3416.38  189.913   11.633  174.660   12.146 15.25366 16.81802 
1 1 1   11   -3    5 o  181.024   6.9547 26752.92  2040.19 26848.44  2472.78 26549.25  3610.65  181.028   8.4292  178.413   12.569 2.615005 15.13346 
1 1 1   11   -3    6 o  135.988   5.1663 15050.69  1138.51 14787.51  1602.17 15319.15  1618.15  134.284   7.3910  136.697   7.3314 -2.412872 10.41042 
1 1 1   11   -3    7 o  133.051   5.9668 14434.51  1286.51 13803.58  2249.81 14741.06  1568.20  128.742   10.886  134.066   7.2451 -5.324463 13.07634 
1 1 1   11   -3    8 o   72.609   5.7094  4323.73  666.379  4406.29  961.128  4247.30  924.729   72.828   8.2916   71.521   8.1226 1.306580 11.60719 
1 1 1   11   -3    9 o  175.983   6.7914 25313.63  1936.81 24691.37  3320.50 25634.51  2384.45  171.847   11.999  176.709   8.3267 -4.861725 14.60504 
1 1 1   11   -3   12 o  161.859   11.126 21951.18  2900.59 21951.18  2900.59   0.0000   0.0000  161.859   11.126  ?   ?  0.000000 11.12601 
1 1 1   11   -3   13 o  117.596   6.5688 11344.87  1246.81 10417.06  1791.66 12216.08  1736.16  111.756   9.9987  121.437   8.8840 -9.681122 13.37530 
1 1 1   11   -3   16 o  148.655   9.1714 18377.70  2198.59 20516.42  2795.91 14912.39  3558.91  156.175   11.120  129.601   17.384 26.57468 20.63598 
1 1 1   11   -3   17 o   72.323   20.188  4869.83  2456.26   0.0000   0.0000  4869.83  2456.26  ?   ?    72.323   20.188 0.000000 20.18767 
1 1 1   11   -3   18 o   41.839   7.6872  1490.63  501.998  1384.93  916.559  1535.93  599.992   40.235   12.626   42.178   9.0492 -1.943405 15.53416 
1 1 1   11   -3   19 o   79.437   21.597  6196.10  2853.35   0.0000   0.0000  6196.10  2853.35  ?   ?    79.437   21.597 0.000000 21.59726 
1 1 1   11   -3   20 o  140.684   7.0282 16291.25  1602.29 21071.34  2502.93 12972.03  2085.68  158.566   9.7884  123.965   10.480 34.60026 14.34061 
1 1 1   11   -2    0 o   87.686   4.0111  6242.41  569.961  7678.66  895.033  5262.68  739.226   96.984   5.7202   80.227   5.7235 16.75729 8.091876 
1 1 1   11   -2    1 o  112.422   4.6036 10267.97  838.697  9607.62  1223.69 10852.98  1151.77  108.335   7.0077  115.293   6.1872 -6.957733 9.348247 
1 1 1   11   -2    2 o  166.067   8.0562 22532.61  2168.04 22345.19  3151.20 22701.06  2987.50  164.158   11.927  165.690   11.192 -1.532791 16.35596 
1 1 1   11   -2    3 o  147.465   7.6569 17805.27  1823.49 17104.07  2674.23 18414.61  2492.91  143.559   11.594  149.337   10.365 -5.778244 15.55185 
1 1 1   11   -2    4 o  154.907   10.800 19856.86  2694.21   0.0000   0.0000 19856.86  2694.21  ?   ?   154.907   10.800 0.000000 10.80017 
1 1 1   11   -2    5 f  179.887   12.254 26935.27  3550.90 26935.27  3550.90   0.0000   0.0000  179.887   12.254  ?   ?  0.000000 12.25403 
1 1 1   11   -2    6 o   62.213   6.8939  3198.37  683.347  3483.74  1210.75  3064.98  827.795   63.807   12.153   60.537   8.6871 3.270237 14.93870 
1 1 1   11   -2    7 o  147.104   7.6462 17760.70  1816.46 16303.56  2640.11 19070.51  2503.09  139.695   11.772  151.693   10.243 -11.99792 15.60414 
1 1 1   11   -2    8 o  130.111   9.6886 14028.47  2028.19   0.0000   0.0000 14028.47  2028.19  ?   ?   130.111   9.6886 0.000000 9.688586 
1 1 1   11   -2    9 o  119.991   6.7278 11802.35  1302.94 10710.17  1876.90 12818.26  1810.17  113.386   10.328  124.503   9.0334 -11.11657 13.72109 
1 1 1   11   -2   10 o  145.546   10.589 17637.49  2480.43 17637.49  2480.43   0.0000   0.0000  145.546   10.589  ?   ?  0.000000 10.58907 
1 1 1   11   -2   11 o   31.925   9.1995  860.444  501.954   0.0000   0.0000  860.444  501.954  ?   ?    31.925   9.1995 0.000000 9.199545 
1 1 1   11   -2   12 o  249.821   15.660 53739.62  6307.94   0.0000   0.0000 53739.62  6307.94  ?   ?   249.821   15.660 0.000000 15.66046 
1 1 1   11   -2   15 o  107.216   11.171  9654.47  1912.38  9654.47  1912.38   0.0000   0.0000  107.216   11.171  ?   ?  0.000000 11.17071 
1 1 1   11   -2   16 o   52.229   6.2626  2265.16  519.483  2002.18  838.251  2429.14  661.912   48.001   11.011   53.767   7.8265 -5.766186 13.50870 
1 1 1   11   -2   17 o   82.133   5.3010  5531.36  701.797  5439.05  981.850  5627.79  1003.48   80.946   7.5731   82.341   7.6063 -1.395721 10.73346 
1 1 1   11   -2   18 o  106.419   10.324  9609.39  1757.99  9609.39  1757.99   0.0000   0.0000  106.419   10.324  ?   ?  0.000000 10.32383 
1 1 1   11   -2   19 o   83.806   6.5668  5813.57  884.691  5555.10  1396.05  5987.03  1143.65   80.407   11.003   84.476   8.4681 -4.068756 13.88404 
1 1 1   11   -2   20 o   67.840   6.2033  3806.60  674.428  6569.28  1146.94  2346.48  833.816   88.755   8.0623   52.092   10.243 36.66294 13.03498 
1 1 1   11   -1    0 o   91.665   8.8168  6933.87  1293.53  6933.87  1293.53   0.0000   0.0000   91.665   8.8168  ?   ?  0.000000 8.816770 
1 1 1   11   -1    1 o  156.189   12.016 20229.94  3018.03   0.0000   0.0000 20229.94  3018.03  ?   ?   156.189   12.016 0.000000 12.01607 
1 1 1   11   -1    2 o   92.657   4.8345  6995.89  723.404  6418.25  1012.01  7599.43  1034.45   88.436   7.1219   96.347   6.6664 -7.911263 9.755169 
1 1 1   11   -1    3 o   96.313   4.8924  7559.36  761.091  7128.13  1061.56  8015.47  1091.76   93.221   7.0800   98.920   6.8529 -5.699554 9.853354 
1 1 1   11   -1    4 o  118.351   5.7335 11402.24  1099.64 12178.21  1831.41 10964.76  1375.11  121.495   9.3744  115.654   7.3755 5.840309 11.92796 
1 1 1   11   -1    5 o  165.628   5.8724 22344.54  1576.17 21500.85  2209.76 23218.33  2248.83  161.803   8.4569  168.409   8.2402 -6.605438 11.80761 
1 1 1   11   -1    6 o   93.663   5.4128  7165.99  818.068  6673.39  1033.66  7991.78  1338.34   90.100   7.1378   98.381   8.4773 -8.281029 11.08209 
1 1 1   11   -1    7 o  100.665   5.4937  8278.93  892.812  8499.62  1599.56  8179.07  1076.02  101.090   9.8909   99.856   6.6882 1.233582 11.93992 
1 1 1   11   -1    8 o  333.073   11.226 92003.28  6059.20 93525.03 10462.02 91235.21  7432.65  327.492   19.806  329.655   13.913 -2.162231 24.20481 
1 1 1   11   -1    9 o  119.393   4.7069 11599.10  910.692 11190.42  1253.72 12055.61  1325.06  116.840   6.6489  121.262   6.7701 -4.421295 9.489063 
1 1 1   11   -1   10 o  233.918   10.505 45337.40  3982.05 46470.59  5526.17 44113.54  5743.02  234.001   14.647  227.212   15.694 6.789032 21.46671 
1 1 1   11   -1   11 o  138.975   8.1070 15934.12  1817.88 17627.44  2413.31 13712.98  2763.95  145.416   10.308  126.796   13.668 18.62029 17.11879 
1 1 1   11   -1   13 o   42.706   17.007  942.184  1767.07   0.0000   0.0000  942.184  1767.07  ?   ?    42.706   17.007 0.000000 17.00704 
1 1 1   11   -1   14 o   84.690   9.3892  5978.12  1266.91  5978.12  1266.91   0.0000   0.0000   84.690   9.3892  ?   ?  0.000000 9.389207 
1 1 1   11   -1   15 o   25.908   9.4250  458.112  512.367   0.0000   0.0000  458.112  512.367  ?   ?    25.908   9.4250 0.000000 9.425034 
1 1 1   11   -1   16 o  137.679   11.083 15992.39  2451.71 15992.39  2451.71   0.0000   0.0000  137.679   11.083  ?   ?  0.000000 11.08251 
1 1 1   11   -1   17 o   67.415   10.024  3864.36  1061.74  3864.36  1061.74   0.0000   0.0000   67.415   10.024  ?   ?  0.000000 10.02373 
1 1 1   11   -1   18 o  161.717   6.9458 21584.43  1820.26 24265.86  3021.66 20057.12  2280.48  168.772   11.110  154.618   9.1421 14.15474 14.38800 
1 1 1   11   -1   19 o   68.139   6.2213  3843.68  679.387  3873.00  1021.76  3820.44  909.593   67.434   9.6229   67.314   8.5298 0.1202469 12.85916 
1 1 1   11    0    0 o  101.443   11.529  8576.12  1861.67   0.0000   0.0000  8576.12  1861.67  ?   ?   101.443   11.529 0.000000 11.52948 
1 1 1   11    0    1 o   56.061   7.3390  2606.36  650.727  2640.81  762.316  2513.83  1249.24   56.195   8.6484   54.048   14.111 2.146797 16.55041 
1 1 1   11    0    2 o   46.395   8.0433  1807.99  582.815  1932.93  662.502  1380.36  1225.70   47.858   8.8689   42.524   14.662 5.334431 17.13582 
1 1 1   11    0    3 o  123.538   7.1807 12493.13  1431.36 12255.32  1887.74 12814.78  2195.41  121.857   9.6381  124.284   11.015 -2.426849 14.63609 
1 1 1   11    0    4 o  185.992   8.8569 28347.30  2669.53 29640.03  3685.23 26920.03  3872.27  188.910   12.102  179.495   13.409 9.414139 18.06260 
1 1 1   11    0    6 o  147.131   11.442 18027.60  2706.73   0.0000   0.0000 18027.60  2706.73  ?   ?   147.131   11.442 0.000000 11.44233 
1 1 1   11    0    7 o   83.638   6.8964  5754.66  926.384  5143.97  1135.81  6968.18  1601.10   78.593   9.0854   91.106   11.072 -12.51325 14.32266 
1 1 1   11    0    8 o  381.585   15.755 123511.90  9742.63 119811.20 13710.76 127286.20 13846.55  365.792   23.250  377.869   22.718 -12.07675 32.50668 
1 1 1   11    0    9 o  211.134   9.7271 36786.36  3328.12 37148.41  4577.30 36380.28  4847.69  210.018   13.521  207.225   14.527 2.793045 19.84609 
1 1 1   11    0   10 o  110.272   7.6286 10019.60  1354.85 10004.86  1701.04 10045.19  2240.66  109.640   9.6731  108.741   12.971 0.8986511 16.18089 
1 1 1   11    0   11 f  109.197   5.3223  9725.92  941.807  9490.07  1178.01 10143.74  1567.89  107.432   6.8015  110.547   8.8257 -3.115189 11.14243 
1 1 1   11    0   12 o   75.590   5.1260  4680.43  624.204  4591.21  798.089  4820.99  1001.73   74.582   6.6739   76.080   8.2577 -1.497910 10.61742 
1 1 1   11    0   13 o  203.363   9.9719 34210.06  3286.29   0.0000   0.0000 34210.06  3286.29  ?   ?   203.363   9.9719 0.000000 9.971908 
1 1 1   11    0   14 o  152.191   10.733 19277.48  2630.00   0.0000   0.0000 19277.48  2630.00  ?   ?   152.191   10.733 0.000000 10.73257 
1 1 1   11    0   15 o   22.157   9.7365 -156.2616  674.412 -156.2616  674.412   0.0000   0.0000   22.157   9.7365  ?   ?  0.000000 9.736522 
1 1 1   11    0   16 f   70.130   6.2456  4061.56  702.359  4130.37  1066.63  4008.88  933.249   69.830   9.6867   69.118   8.5118 0.7112579 12.89511 
1 1 1   11    0   17 o  204.616   7.0701 34450.16  2344.34 35682.52  3249.27 33112.11  3385.73  206.858   9.6930  198.492   10.564 8.366119 14.33689 
1 1 1   11    0   18 o   55.625   11.563  2728.96  1008.30  2838.25  1098.32  2142.99  2543.06   56.482   12.344   52.713   20.583 3.768959 24.00053 
1 1 1   11    0   19 o   53.966   15.983  2629.27  1496.92  2838.97  1798.54  2156.53  2700.40   55.978   17.703   54.141   21.190 1.836899 27.61226 
1 1 1   11    1    0 o   80.540   5.1223  5294.26  665.073  5067.02  932.771  5529.25  948.536   78.466   7.4238   82.032   7.2085 -3.565285 10.34773 
1 1 1   11    1    1 o  191.001   6.2794 29708.43  1943.60 28505.99  2738.28 30929.30  2759.19  186.591   9.0559  194.425   8.7573 -7.834763 12.59762 
1 1 1   11    1    2 o   56.392   5.6107  2612.76  505.931  2318.39  686.960  2961.69  747.909   52.622   8.3334   59.700   7.9266 -7.078312 11.50118 
1 1 1   11    1    3 o  136.155   5.8961 15094.37  1300.94 14138.19  2155.10 15642.56  1631.79  130.746   10.254  138.236   7.3102 -7.490067 12.59273 
1 1 1   11    1    4 o  139.592   7.8593 15984.95  1770.64 13056.86  2618.82 18450.67  2403.17  124.687   13.160  149.464   9.9792 -24.77765 16.51537 
1 1 1   11    1    5 o  108.011   5.9443  9535.39  1036.45 10887.11  2040.54  9065.40  1203.22  114.254   11.164  105.110   7.1057 9.144554 13.23310 
1 1 1   11    1    6 o  131.298   5.0198 14029.96  1068.07 13516.97  1494.08 14566.10  1527.43  128.378   7.2109  133.306   7.0961 -4.928558 10.11691 
1 1 1   11    1    7 o  188.164   6.1112 28887.64  1863.45 28798.41  2618.06 28979.26  2652.91  187.231   8.6287  187.791   8.7175 -0.5603943 12.26577 
1 1 1   11    1    8 o  257.453   7.6654 54312.72  3198.09 54391.50  4496.26 54232.05  4549.79  256.218   10.829  255.764   10.977 0.4535980 15.41968 
1 1 1   11    1    9 o  264.277   7.9259 57305.03  3394.42 57719.70  4769.91 56879.57  4831.56  263.618   11.165  261.558   11.399 2.060547 15.95630 
1 1 1   11    1   10 o  176.936   8.3143 25756.08  2383.96 25000.11  3403.24 26484.44  3340.49  172.405   12.261  177.779   11.660 -5.374832 16.91982 
1 1 1   11    1   11 o   30.456   8.6782  784.797  449.079  1007.34  829.429  692.504  534.144   35.689   12.066   29.459   9.6767 6.229826 15.46719 
1 1 1   11    1   12 o  127.658   6.7665 13386.64  1394.81 14944.64  2026.52 11984.21  1922.68  134.084   9.3857  119.794   9.9954 14.28955 13.71130 
1 1 1   11    1   13 o   54.253   11.329  2532.91  963.894  2532.91  963.894   0.0000   0.0000   54.253   11.329  ?   ?  0.000000 11.32915 
1 1 1   11    1   14 o  111.370   9.4007 10301.01  1680.77   0.0000   0.0000 10301.01  1680.77  ?   ?   111.370   9.4007 0.000000 9.400737 
1 1 1   11    1   15 o   77.456   8.5835  5014.63  1059.29   0.0000   0.0000  5014.63  1059.29  ?   ?    77.456   8.5835 0.000000 8.583540 
1 1 1   11    1   16 o   60.246   13.571  3210.63  1293.18  3210.63  1293.18   0.0000   0.0000   60.246   13.571  ?   ?  0.000000 13.57150 
1 1 1   11    1   17 o   73.764   11.928  4722.21  1377.22  4722.21  1377.22   0.0000   0.0000   73.764   11.928  ?   ?  0.000000 11.92841 
1 1 1   11    1   18 o   45.070   6.4916  1707.09  460.448  1616.55  657.347  1794.30  645.167   43.043   9.6611   45.550   9.0592 -2.507149 13.24412 
1 1 1   11    1   19 f   70.192   7.3035  4107.17  818.596  3125.41  1446.36  4569.85  992.927   58.737   15.109   73.744   8.4620 -15.00666 17.31731 
1 1 1   11    2    0 o  403.641   11.628 134357.41  7606.04 136054.41 10764.74 132665.50 10748.41  402.639   16.498  397.433   16.689 5.205719 23.46697 
1 1 1   11    2    1 o  199.994   7.4457 32651.25  2413.14 32160.84  2972.69 33598.87  4132.23  198.084   9.2607  201.061   12.748 -2.977051 15.75689 
1 1 1   11    2    2 o   66.867   5.6242  3664.49  603.781  3550.80  773.925  3841.30  965.141   65.535   7.4180   67.895   8.9933 -2.359894 11.65786 
1 1 1   11    2    3 f   28.007   8.4266  647.897  413.651  637.362  554.581  661.108  621.023   28.962   9.8662   29.927   10.430 -0.9643841 14.35706 
1 1 1   11    2    4 o   82.948   6.2848  5641.81  838.529  4578.83  1677.08  5996.12  968.245   72.708   14.738   85.398   7.0598 -12.69077 16.34193 
1 1 1   11    2    5 o  142.617   5.4596 16565.13  1261.79 15866.23  1789.99 17255.42  1778.94  138.951   7.9829  145.019   7.5962 -6.068359 11.01946 
1 1 1   11    2    6 o  115.546   4.9492 10866.51  926.711 10466.49  1298.23 11282.11  1323.27  112.908   7.1319  117.269   6.9950 -4.361137 9.989718 
1 1 1   11    2    7 o  139.015   5.4737 15748.61  1233.10 15223.95  1725.13 16296.71  1763.24  136.049   7.8582  140.802   7.7575 -4.752716 11.04221 
1 1 1   11    2    8 o  116.216   5.0866 10999.61  957.954 10888.71  1311.41 11126.49  1402.70  115.146   7.0621  116.307   7.4819 -1.160751 10.28846 
1 1 1   11    2    9 o  111.072   5.6293 10088.87  1009.92  9855.92  1270.81 10488.19  1663.83  109.457   7.2047  112.404   9.2152 -2.947113 11.69732 
1 1 1   11    2   10 o   85.496   6.7067  6021.17  921.755  5553.24  1427.72  6355.61  1207.02   80.903   11.189   87.396   8.6354 -6.492569 14.13404 
1 1 1   11    2   11 o   23.344   8.7591  338.808  448.487  456.803  878.539  297.221  521.567   30.404   12.028   23.914   9.3259 6.489271 15.22015 
1 1 1   11    2   12 o  222.005   7.8111 40484.88  2810.14 41139.34  4754.68 40133.54  3483.71  220.567   13.365  220.199   9.7627 0.3673553 16.55119 
1 1 1   11    2   13 o   69.437   9.3700  4043.07  1027.43   0.0000   0.0000  4043.07  1027.43  ?   ?    69.437   9.3700 0.000000 9.370027 
1 1 1   11    2   15 o   47.421   20.141  671.437  2697.08   0.0000   0.0000  671.437  2697.08  ?   ?    47.421   20.141 0.000000 20.14111 
1 1 1   11    2   16 f  166.641   9.3965 23170.38  2527.14   0.0000   0.0000 23170.38  2527.14  ?   ?   166.641   9.3965 0.000000 9.396514 
1 1 1   11    2   17 o   64.928   7.9672  3550.21  820.710  3550.21  820.710   0.0000   0.0000   64.928   7.9672  ?   ?  0.000000 7.967243 
1 1 1   11    2   18 o   29.184   8.3289  726.847  413.311  701.667  618.553  747.158  555.532   30.063   10.413   30.221   9.8657 -0.1584854 14.34439 
1 1 1   11    3    0 o   93.124   7.2229  7120.37  1081.49  6191.42  1741.33  7703.70  1379.88   85.502   12.975   96.566   8.9186 -11.06399 15.74461 
1 1 1   11    3    1 o  179.875   8.5166 26495.50  2482.54 27252.44  3626.42 25827.93  3405.66  180.951   12.443  176.304   11.991 4.647110 17.28036 
1 1 1   11    3    3 o   92.691   7.2061  7061.51  1073.90  5974.81  1723.30  7751.44  1373.12   83.787   13.123   96.805   8.8508 -13.01817 15.82850 
1 1 1   11    3    4 o  117.408   7.5810 11325.86  1434.69 11208.32  2294.75 11401.29  1838.25  115.455   12.463  117.273   9.7615 -1.817184 15.83042 
1 1 1   11    3    5 o  180.203   8.7253 26680.46  2547.99 26473.04  3734.85 26861.05  3484.92  177.548   13.073  179.316   12.063 -1.768005 17.78789 
1 1 1   11    3    6 o   96.232   7.1308  7617.28  1104.10  6207.94  1733.21  8579.79  1432.34   85.296   12.946  101.791   8.7688 -16.49506 15.63601 
1 1 1   11    3    7 o   57.106   8.3884  2733.60  753.141  1541.63  1319.27  3309.86  917.305   44.240   15.214   62.734   9.3052 -18.49404 17.83398 
1 1 1   11    3    8 o  149.984   11.531 18833.03  2781.10 18833.03  2781.10   0.0000   0.0000  149.984   11.531  ?   ?  0.000000 11.53072 
1 1 1   11    3    9 o  165.815   7.9372 22601.09  2132.79 24135.47  3090.87 21206.49  2946.72  169.768   11.299  158.991   11.515 10.77792 16.13293 
1 1 1   11    3   10 o   98.614   6.7360  8006.21  1070.02  8674.50  1659.98  7531.14  1399.59  101.659   10.215   94.974   9.2095 6.685471 13.75320 
1 1 1   11    3   11 o  149.435   6.6498 18292.11  1610.33 19602.14  2713.71 17580.08  2000.65  152.891   11.027  145.762   8.5067 7.129410 13.92679 
1 1 1   11    3   12 o  117.941   8.7993 11514.01  1669.68 12586.13  2045.51  9373.38  2890.36  122.848   10.372  102.910   17.986 19.93713 20.76254 
1 1 1   11    3   14 o  109.491   7.0082  9882.69  1236.97 10067.93  1332.42  8727.01  3328.04  110.382   7.4932   96.153   21.854 14.22892 23.10296 
1 1 1   11    3   15 o   71.155   5.7349  4170.02  655.663  4670.32  927.754  3670.81  926.742   74.848   7.7616   65.957   8.8976 8.891914 11.80721 
1 1 1   11    3   16 o   55.845   21.815  2350.49  2857.60   0.0000   0.0000  2350.49  2857.60  ?   ?    55.845   21.815 0.000000 21.81488 
1 1 1   11    3   17 o   36.702   10.269  1176.01  634.822   0.0000   0.0000  1176.01  634.822  ?   ?    36.702   10.269 0.000000 10.26946 
1 1 1   11    3   18 o   91.441   10.461  7124.72  1522.30  7124.72  1522.30   0.0000   0.0000   91.441   10.461  ?   ?  0.000000 10.46146 
1 1 1   11    4    0 o  188.469   8.9964 29146.15  2747.66 26764.52  3961.75 31353.46  3814.01  178.618   13.794  194.109   12.187 -15.49147 18.40616 
1 1 1   11    4    1 o   83.992   7.7280  5818.67  1040.07  7649.03  1816.75  4926.31  1268.51   95.352   12.025   76.621   10.492 18.73058 15.95849 
1 1 1   11    4    2 o   70.183   10.651  4153.77  1173.37   0.0000   0.0000  4153.77  1173.37  ?   ?    70.183   10.651 0.000000 10.65149 
1 1 1   11    4    3 o  120.963   7.6011 12023.36  1482.41 10764.22  2287.11 12935.56  1946.69  112.999   12.710  124.955   9.6894 -11.95657 15.98250 
1 1 1   11    4    4 o   93.670   7.7438  7236.44  1164.94  5934.82  1955.36  7952.64  1450.44   82.678   15.153   97.874   9.2547 -15.19561 17.75529 
1 1 1   11    4    5 o   80.869   6.6443  5379.48  863.037  3816.55  1667.06  5951.74  1008.73   65.801   15.827   84.942   7.4022 -19.14144 17.47257 
1 1 1   11    4    6 o   88.103   5.0759  6342.35  721.641  6407.28  997.206  6270.96  1045.62   88.219   7.0338   87.181   7.4734 1.038422 10.26288 
1 1 1   11    4    7 o  109.908   5.3059  9845.19  945.024  9860.97  1294.46  9827.18  1382.84  109.467   7.3396  109.154   7.8705 0.3133163 10.76171 
1 1 1   11    4    8 o  135.514   6.2920 15014.31  1381.75 14927.91  2283.60 15064.21  1735.50  133.627   10.634  135.151   7.9592 -1.524673 13.28238 
1 1 1   11    4    9 o  126.990   8.1154 13334.15  1661.35 14189.60  2128.13 11999.35  2658.34  130.290   10.160  118.032   14.182 12.25848 17.44560 
1 1 1   11    4   10 o  172.069   8.7861 24525.46  2441.78 23183.70  3243.66 26280.21  3709.40  165.635   12.170  175.830   13.113 -10.19458 17.88968 
1 1 1   11    4   11 o   67.077   10.316  3811.98  1085.46  4010.10  1237.44  3150.79  2260.59   68.479   11.563   60.317   19.912 8.162075 23.02547 
1 1 1   11    4   12 o   85.144   6.4449  5957.50  882.665  5009.84  1175.72  7181.46  1336.17   77.343   9.5859   92.959   8.9817 -15.61617 13.13623 
1 1 1   11    4   13 o   58.666   6.8797  2858.44  641.634  2836.71  906.727  2880.23  908.090   57.673   10.068   58.144   9.9980 -0.4710846 14.18889 
1 1 1   11    4   14 o  149.868   6.0524 18409.12  1469.93 19123.14  1985.03 17542.21  2187.24  151.863   8.0952  144.872   9.3668 6.991196 12.38017 
1 1 1   11    4   15 o   81.591   12.462  5768.10  1595.40  5768.10  1595.40   0.0000   0.0000   81.591   12.462  ?   ?  0.000000 12.46152 
1 1 1   11    4   16 o   69.575   8.9472  4112.26  985.409   0.0000   0.0000  4112.26  985.409  ?   ?    69.575   8.9472 0.000000 8.947174 
1 1 1   11    4   17 o  113.208   9.5634 10841.23  1738.05   0.0000   0.0000 10841.23  1738.05  ?   ?   113.208   9.5634 0.000000 9.563388 
1 1 1   11    4   18 o  141.973   10.608 17105.63  2423.05 12017.01  2629.45 45755.08  6239.13  116.782   14.186  224.920   17.249 -108.1383 22.33278 
1 1 1   11    5    0 o  181.275   6.1978 26803.61  1820.68 26124.06  2585.57 27471.99  2564.22  178.095   8.9878  182.947   8.6492 -4.852081 12.47351 
1 1 1   11    5    1 o   65.062   7.9088  3517.52  816.711  3390.59  1803.99  3550.24  915.955   62.071   17.292   65.155   8.9085 -3.083332 19.45166 
1 1 1   11    5    2 o  121.547   6.2599 12088.85  1228.82 13349.38  2458.23 11668.94  1418.81  126.095   12.182  119.183   7.3824 6.911736 14.24419 
1 1 1   11    5    3 o   30.966   9.6058  788.324  532.216  912.297  620.503  443.274  1035.19   33.293   10.379   32.277   12.961 1.015572 16.60481 
1 1 1   11    5    4 o  138.492   5.6075 15637.11  1258.49 16482.63  1810.92 14847.34  1750.19  141.539   7.9271  134.271   8.0812 7.267517 11.32011 
1 1 1   11    5    5 o   46.684   9.9372  1866.75  728.701  1869.11  844.645  1859.88  1441.08   46.527   11.312   47.669   15.906 -1.142075 19.51812 
1 1 1   11    5    6 o   44.882   11.012  1738.85  794.944  1805.77  880.462  1443.72  1849.10   45.689   11.807   46.634   17.720 -0.9452553 21.29352 
1 1 1   11    5    7 o   72.724   9.1539  4432.52  1054.89  4430.82  1203.68  4438.17  2190.40   72.317   10.584   69.945   18.884 2.371742 21.64758 
1 1 1   11    5    8 o  171.055   9.1443 24273.34  2525.61 27025.77  3408.87 20923.86  3760.47  179.154   11.808  155.673   15.096 23.48074 19.16557 
1 1 1   11    5    9 f  130.458   8.0516 14074.47  1693.88 13006.98  2125.60 15931.97  2803.91  124.455   10.642  136.803   12.796 -12.34872 16.64303 
1 1 1   11    5   10 o  117.072   5.6038 11186.68  1063.14 11214.74  1462.74 11155.27  1547.89  116.576   7.7877  116.129   8.2794 0.4464722 11.36645 
1 1 1   11    5   11 o   38.464   10.806  1262.84  701.385  1048.68  1382.45  1337.07  813.916   40.421   15.331   39.725   11.790 0.6958199 19.34056 
1 1 1   11    5   13 o  119.365   5.8941 11666.87  1140.12 11976.24  1458.00 11179.95  1829.12  120.323   7.5151  115.377   9.8781 4.945213 12.41182 
1 1 1   11    5   14 o   85.976   6.9341  6117.98  957.895  5529.58  1484.96  6537.31  1253.58   80.130   11.788   88.317   8.8792 -8.187576 14.75805 
1 1 1   11    5   15 o   59.590   12.092  3130.48  1127.73  3048.49  1204.88  3709.98  3203.08   58.459   13.049   63.479   23.489 -5.020546 26.87002 
1 1 1   11    5   16 o   96.677   5.6943  7709.77  888.165  7853.61  1212.20  7543.05  1305.04   96.841   7.7902   94.558   8.6110 2.283318 11.61194 
1 1 1   11    5   17 o   27.921   13.097 -1316.2440  1497.68 -689.9764  1560.83 -8589.5410  5319.13   31.179   14.167   42.835   21.146 -11.65597 25.45334 
1 1 1   11    6    1 o   69.516   12.295  4139.50  1334.40   0.0000   0.0000  4139.50  1334.40  ?   ?    69.516   12.295 0.000000 12.29507 
1 1 1   11    6    2 o  128.513   7.5386 13577.11  1563.10 13945.59  2070.48 13088.77  2383.56  129.575   9.9361  124.834   11.928 4.741074 15.52402 
1 1 1   11    6    3 o   70.242   14.283  4297.17  1570.48   0.0000   0.0000  4297.17  1570.48  ?   ?    70.242   14.283 0.000000 14.28330 
1 1 1   11    6    4 o   44.281   10.012  1683.90  701.594  1471.63  801.779  2377.64  1449.46   41.427   11.523   52.435   15.773 -11.00737 19.53423 
1 1 1   11    6    5 o  100.428   7.9309  8334.24  1280.22  8449.74  1578.15  8111.94  2189.37  100.617   9.8033   96.984   14.365 3.633522 17.39118 
1 1 1   11    6    6 o  117.384   5.3918 11241.63  1025.65 11173.36  1432.11 11313.53  1469.57  116.387   7.6354  117.076   7.7903 -0.6884232 10.90817 
1 1 1   11    6    7 o  130.891   5.8334 14003.85  1237.35 14120.87  1704.48 13873.48  1799.10  130.676   8.0887  129.342   8.6330 1.334641 11.83035 
1 1 1   11    6    8 o  101.777   5.6268  8488.52  924.437  8371.62  1271.44  8619.62  1346.48  100.536   7.8667  101.922   8.2222 -1.385963 11.37938 
1 1 1   11    6    9 o  128.681   10.198 13826.25  2109.10   0.0000   0.0000 13826.25  2109.10  ?   ?   128.681   10.198 0.000000 10.19763 
1 1 1   11    6   10 f  100.720   6.7278  8334.94  1091.79  7914.68  1762.21  8596.75  1390.90   96.874   11.446  101.883   8.5020 -5.009682 14.25853 
1 1 1   11    6   11 o   36.271   11.768  1072.80  790.914  4305.86  1607.38   39.971  908.505   70.009   14.639   27.390   11.663 42.61884 18.71684 
1 1 1   11    6   12 o   72.966   7.4655  4428.77  870.311  4450.62  1386.24  4414.56  1118.14   71.601   12.396   72.181   9.8134 -0.5803757 15.81027 
1 1 1   11    6   13 o   52.748   10.610  2412.66  875.542   0.0000   0.0000  2412.66  875.542  ?   ?    52.748   10.610 0.000000 10.61029 
1 1 1   11    6   14 o   21.026   8.6813  119.746  479.982  115.091  789.307  122.478  604.621   26.039   10.968   23.238   9.6810 2.800713 14.62969 
1 1 1   11    6   15 o   82.459   12.601  6016.60  1630.39  6229.18  1814.75  5126.88  3712.60   83.172   13.959   69.574   25.361 13.59756 28.94918 
1 1 1   11    6   16 o   43.947   20.918 -3287.9641  4089.32   0.0000   0.0000 -3287.9641  4089.32  ?   ?    43.947   20.918 0.000000 20.91841 
1 1 1   11    7    0 o  189.339   9.1352 29533.50  2802.93 29533.50  2802.93   0.0000   0.0000  189.339   9.1352  ?   ?  0.000000 9.135178 
1 1 1   11    7    1 o   41.040   9.5749  1444.47  625.136  1444.47  625.136   0.0000   0.0000   41.040   9.5749  ?   ?  0.000000 9.574923 
1 1 1   11    7    2 o  105.336   6.7589  9112.06  1147.65  9280.93  2437.34  9063.96  1300.89  103.736   14.929  104.846   7.7106 -1.110176 16.80248 
1 1 1   11    7    3 o   48.049   8.9759  1962.10  673.199  1928.24  759.985  2085.48  1450.68   47.380   10.200   49.657   15.920 -2.276581 18.90734 
1 1 1   11    7    4 o   31.457   10.311  792.766  606.614  807.004  664.502  721.565  1486.02   32.077   10.800   38.795   15.546 -6.718090 18.92993 
1 1 1   11    7    5 o  137.307   5.7962 15403.89  1289.72 15187.07  1788.17 15638.98  1861.95  135.548   8.1790  137.483   8.3975 -1.935867 11.72236 
1 1 1   11    7    6 o  184.990   6.4624 28037.63  1937.30 27854.26  2713.18 28228.37  2767.14  183.380   9.1300  184.318   9.2941 -0.9385834 13.02831 
1 1 1   11    7    7 o  196.057   7.7816 31641.64  2472.32 32224.85  4156.25 31322.27  3075.64  194.585   13.260  193.939   9.8182 0.6465149 16.49897 
1 1 1   11    7    8 o   55.434   11.515  2655.29  1000.63   0.0000   0.0000  2655.29  1000.63  ?   ?    55.434   11.515 0.000000 11.51514 
1 1 1   11    7    9 o   68.075   9.1660  3887.55  985.469  2930.79  1715.23  4359.00  1204.03   57.736   17.111   71.746   10.682 -14.00958 20.17163 
1 1 1   11    7   10 o  118.952   8.0418 11690.27  1541.07 13635.47  2512.62 10517.28  1951.16  126.918   12.374  111.889   10.899 15.02861 16.48966 
1 1 1   11    7   11 o   29.397   9.9304  677.916  561.769  873.079  913.601  559.264  712.355   34.708   12.592   29.411   11.038 5.297514 16.74511 
1 1 1   11    7   12 o  108.697   5.9051  9711.49  1036.25  9717.87  1397.58  9703.70  1544.35  108.083   8.0367  107.678   8.9310 0.4048309 12.01465 
1 1 1   11    7   13 o   38.180   14.664  953.582  1274.67  1007.09  1378.52  638.039  3347.51   39.399   15.218   50.608   21.975 -11.20877 26.72972 
1 1 1   11    7   14 o  137.701   10.409 16209.91  2305.49 15644.66  2682.67 17806.80  4509.06  133.730   12.525  133.955   21.499 -0.2247009 24.88110 
1 1 1   11    7   15 o   18.558   8.3432 -229.6532  524.560 -476.4952  1044.20 -146.3336  606.665   25.687   11.639   20.829   9.1905 4.858450 14.82986 
1 1 1   11    7   16 o   66.853   8.2701  3772.53  876.844  4856.40  1315.36  2905.65  1176.34   74.856   11.186   56.945   13.030 17.91127 17.17283 
1 1 1   11    8    0 f  118.666   7.6916 11603.11  1471.14   0.0000   0.0000 11603.11  1471.14  ?   ?   118.666   7.6916 0.000000 7.691604 
1 1 1   11    8    1 o   79.070   7.7712  5182.05  982.906  5182.05  982.906   0.0000   0.0000   79.070   7.7712  ?   ?  0.000000 7.771230 
1 1 1   11    8    2 o  140.919   8.4489 16417.38  1920.50 16417.38  1920.50   0.0000   0.0000  140.919   8.4489  ?   ?  0.000000 8.448872 
1 1 1   11    8    3 o  151.753   5.8699 18819.88  1443.51 18491.26  2061.86 19135.80  2021.60  149.480   8.5473  152.187   8.2277 -2.706360 11.86385 
1 1 1   11    8    4 o  113.438   8.1876 10663.56  1495.01 10927.64  2563.31 10527.42  1840.46  112.322   14.415  112.008   10.253 0.3140259 17.68978 
1 1 1   11    8    5 o   79.934   9.0497  5353.59  1151.60  4056.08  2081.97  5925.57  1382.32   66.614   18.583   83.721   10.414 -17.10677 21.30209 
1 1 1   11    8    6 o   82.999   8.1127  5725.96  1077.23  5639.67  1875.58  5768.43  1315.93   80.068   15.006   82.776   10.014 -2.707726 18.04072 
1 1 1   11    8    7 o   63.068   9.5519  3358.11  945.671  2946.00  1819.62  3510.60  1106.90   57.908   17.728   64.109   11.054 -6.201431 20.89193 
1 1 1   11    8   10 o   58.243   7.8947  2849.71  725.936  2658.98  1081.27  3006.24  979.511   54.973   12.429   59.070   10.623 -4.097523 16.35048 
1 1 1   11    8   11 o   51.171   15.447  2333.05  1388.32  2243.19  1496.01  2890.68  3726.56   50.488   16.165   61.611   24.644 -11.12265 29.47252 
1 1 1   11    8   12 o   35.991   14.568  616.363  1319.14  640.250  1407.09  443.005  3790.61   36.957   15.015   52.226   23.013 -15.26986 27.47789 
1 1 1   11    8   13 o   48.253   8.2648  1995.86  623.020  2039.03  960.346  1964.49  818.681   47.622   12.343   47.074   10.940 0.5485344 16.49324 
1 1 1   11    8   14 o   85.550   7.0236  6096.56  965.135  6051.13  1327.17  6147.55  1406.06   84.110   9.9283   84.534   10.489 -0.4240952 14.44290 
1 1 1   11    8   15 o  133.490   8.2232 14887.44  1770.22 18380.64  2834.75 12654.41  2266.47  145.916   12.097  121.178   11.687 24.73763 16.82031 
1 1 1   11    9    0 o  186.347   12.763 29403.45  3830.91   0.0000   0.0000 29403.45  3830.91  ?   ?   186.347   12.763 0.000000 12.76282 
1 1 1   11    9    1 o  169.561   12.140 24294.88  3313.68   0.0000   0.0000 24294.88  3313.68  ?   ?   169.561   12.140 0.000000 12.13981 
1 1 1   11    9    2 o   97.205   17.070  8439.09  2590.84  8439.09  2590.84   0.0000   0.0000   97.205   17.070  ?   ?  0.000000 17.07009 
1 1 1   11    9    3 o   82.008   18.754  6159.21  2438.09  6159.21  2438.09   0.0000   0.0000   82.008   18.754  ?   ?  0.000000 18.75357 
1 1 1   11    9    4 o   98.594   8.5652  8080.76  1354.90  9453.53  2524.82  7525.56  1605.68  103.968   15.456   94.459   10.677 9.508972 18.78522 
1 1 1   11    9    5 o  111.082   6.0189 10110.79  1079.43  9695.72  1473.83 10591.04  1585.34  108.178   8.4750  113.018   8.7235 -4.839775 12.16245 
1 1 1   11    9    6 o   99.470   8.0197  8180.12  1281.74  8607.76  1372.83  5274.75  3578.31  101.960   8.3829   75.764   25.054 26.19610 26.41882 
1 1 1   11    9    7 o  203.471   9.5903 34245.92  3162.23 36119.83  4580.12 32538.98  4371.31  206.333   13.777  195.738   13.871 10.59561 19.55009 
1 1 1   11    9    8 o  124.371   12.202 13148.79  2427.53 13148.79  2427.53   0.0000   0.0000  124.371   12.202  ?   ?  0.000000 12.20164 
1 1 1   11    9    9 o   75.205   15.732  5106.98  1855.66  5106.98  1855.66   0.0000   0.0000   75.205   15.732  ?   ?  0.000000 15.73186 
1 1 1   11    9   11 o  168.754   6.4444 23436.29  1762.36 24609.60  2375.61 22000.21  2628.19  171.933   8.5263  161.421   10.098 10.51219 13.21607 
1 1 1   11    9   12 o   32.014   11.911  727.909  825.933  677.230  1856.07  740.422  922.279   40.250   16.880   32.992   12.520 7.257652 21.01638 
1 1 1   11    9   13 o   23.604   10.021   62.265  667.087   61.315  1072.88   62.863  851.748   29.267   12.573   26.381   11.264 2.886366 16.88103 
1 1 1   11    9   14 o  143.722   8.2671 17262.21  1917.34 21568.37  3016.28 14342.45  2483.71  158.251   11.848  128.774   12.042 29.47722 16.89284 
1 1 1   11   10    0 o  111.121   6.7341 10159.83  1206.91  9844.21  1425.85 10957.40  2266.62  108.995   8.1311  113.365   12.549 -4.369797 14.95259 
1 1 1   11   10    1 o  171.778   7.9731 24298.39  2219.47 23037.76  3999.14 24859.50  2668.08  163.210   15.299  172.901   9.5595 -9.691162 18.04003 
1 1 1   11   10    2 o   80.392   10.223  5447.23  1301.64   0.0000   0.0000  5447.23  1301.64  ?   ?    80.392   10.223 0.000000 10.22251 
1 1 1   11   10    3 o   99.828   10.305  8349.36  1643.06  8541.78  1925.14  7833.25  3152.85  100.385   12.076   92.028   21.525 8.357178 24.68108 
1 1 1   11   10    4 o   98.483   11.535  8186.67  1805.98  8186.67  1805.98   0.0000   0.0000   98.483   11.535  ?   ?  0.000000 11.53457 
1 1 1   11   10    5 f  170.554   12.877 24566.33  3532.82 24566.33  3532.82   0.0000   0.0000  170.554   12.877  ?   ?  0.000000 12.87705 
1 1 1   11   10    7 o  174.602   13.477 26218.23  3783.88 26218.23  3783.88   0.0000   0.0000  174.602   13.477  ?   ?  0.000000 13.47742 
1 1 1   11   10    8 o   45.597   10.578  1815.12  766.464  1761.44  1197.62  1852.37  997.505   45.159   14.464   45.825   12.891 -0.6652374 19.37456 
1 1 1   11   10    9 o  153.496   7.0662 19417.97  1757.68 19082.10  2369.25 19829.09  2621.27  150.736   9.7515  153.169   10.626 -2.433319 14.42251 
1 1 1   11   10   10 o  144.705   8.1522 17477.71  1903.90 18754.28  3230.80 16798.54  2356.55  146.050   13.815  140.567   10.419 5.482437 17.30346 
1 1 1   11   10   11 o   68.938   11.250  4176.03  1213.47  4052.65  1262.35  5677.29  4403.41   67.561   11.968   71.132   27.270 -3.571510 29.78081 
1 1 1   11   10   12 o   80.496   9.2861  5508.42  1189.12  6484.87  2191.58  5101.02  1415.61   83.445   16.788   76.344   11.825 7.101120 20.53468 
1 1 1   11   10   13 o   98.798   8.7740  8224.34  1390.14 15525.63  2580.01  5237.52  1650.16  133.947   12.014   76.439   13.831 57.50840 18.31984 
1 1 1   11   11    0 o   36.778   14.215  789.948  1203.51  719.081  1327.44  1117.19  2852.51   37.383   14.787   51.301   21.171 -13.91852 25.82355 
1 1 1   11   11    1 o  214.945   11.418 38589.03  3962.88 39622.50  5075.81 36975.62  6342.03  215.790   14.601  204.810   19.337 10.97958 24.23040 
1 1 1   11   11    3 o  259.279   19.926 59737.49  8308.03   0.0000   0.0000 59737.49  8308.03  ?   ?   259.279   19.926 0.000000 19.92556 
1 1 1   11   11    5 o   43.886   13.520  1661.31  1056.41  1661.31  1056.41   0.0000   0.0000   43.886   13.520  ?   ?  0.000000 13.52006 
1 1 1   11   11    6 f   75.226   8.4580  4752.21  1013.21  4119.14  1330.22  5627.02  1563.71   68.598   12.424   80.454   12.391 -11.85577 17.54687 
1 1 1   11   11    7 o   32.166   12.181  669.691  871.850  608.226  1238.32  730.108  1227.71   35.251   14.169   36.080   14.236 -0.8288994 20.08549 
1 1 1   11   11    8 o   74.068   10.540  4710.08  1229.47  5333.48  2205.04  4428.84  1481.05   75.224   18.270   70.605   13.435 4.619553 22.67835 
1 1 1   11   11    9 o  112.613   8.8056 10703.56  1594.17 11932.42  2724.39 10063.73  1965.86  114.830   14.999  107.722   11.436 7.107666 18.86153 
1 1 1   11   11   10 o   82.439   11.498  5953.51  1494.26   0.0000   0.0000  5953.51  1494.26  ?   ?    82.439   11.498 0.000000 11.49801 
1 1 1   11   11   11 o   88.848   11.719  6861.25  1646.09   0.0000   0.0000  6861.25  1646.09  ?   ?    88.848   11.719 0.000000 11.71876 
1 1 1   11   12    1 o  156.153   7.7080 20067.25  1950.51 20182.77  2795.01 19957.59  2723.25  154.911   11.210  154.158   10.973 0.7532959 15.68604 
1 1 1   11   12    2 o   99.792   8.1496  8278.14  1306.42  8223.09  1828.91  8335.49  1866.78   98.159   11.730   98.764   11.904 -0.6049881 16.71179 
1 1 1   11   12    3 o  178.347   7.4326 26237.23  2148.15 25537.76  3013.04 26960.32  3063.49  173.995   10.738  178.870   10.616 -4.875214 15.10029 
1 1 1   11   12    4 f   35.919   14.282  691.222  1244.33   0.0000   0.0000  691.222  1244.33  ?   ?    35.919   14.282 0.000000 14.28186 
1 1 1   11   12    5 o   92.788   7.9013  7171.92  1176.77  6405.19  1724.75  7839.71  1609.62   85.777   12.800   96.072   10.510 -10.29480 16.56183 
1 1 1   11   12    6 o  177.467   15.442 27919.93  4396.71 27919.93  4396.71   0.0000   0.0000  177.467   15.442  ?   ?  0.000000 15.44203 
1 1 1   11   12    7 o   74.961   20.555  5596.74  2571.64  5596.74  2571.64   0.0000   0.0000   74.961   20.555  ?   ?  0.000000 20.55469 
1 1 1   11   12    8 o  188.398   9.8567 30231.22  2998.82 30952.06  4520.38 29664.62  4007.71  184.554   15.251  182.631   13.640 1.923111 20.46081 
1 1 1   11   12    9 o   32.266   12.329  680.030  898.187  317.633  1416.34  923.809  1161.65   34.620   14.644   36.711   14.022 -2.090473 20.27494 
1 1 1   11   12   10 o  184.703   9.0923 28616.33  2721.47 29565.58  4389.44 28023.58  3468.61  182.031   15.014  180.249   11.942 1.781464 19.18455 
1 1 1   11   13    0 o  116.958   7.4854 11334.05  1411.30 11531.70  1968.66 11125.07  2024.25  116.743   10.519  114.401   11.057 2.342552 15.26104 
1 1 1   11   13    1 o   73.454   13.630  4766.26  1562.74  4564.33  4196.51  4798.77  1683.85   70.108   26.682   73.255   14.696 -3.147606 30.46152 
1 1 1   11   13    2 o   38.835   15.573  788.720  1492.33  195.091  4138.41  877.451  1599.98   53.660   23.824   40.303   16.138 13.35664 28.77551 
1 1 1   11   13    3 o  195.074   10.524 32104.35  3314.65 31067.61  5105.30 32859.83  4358.12  185.990   17.131  194.530   13.917 -8.540222 22.07145 
1 1 1   11   13    4 o   71.568   12.263  4492.95  1371.10  4483.03  2670.63  4496.50  1597.74   67.714   21.589   70.630   14.446 -2.916069 25.97666 
1 1 1   11   13    5 o  132.839   11.935 15324.08  2541.74   0.0000   0.0000 15324.08  2541.74  ?   ?   132.839   11.935 0.000000 11.93467 
1 1 1   11   13    6 o  168.201   13.199 25032.12  3568.75   0.0000   0.0000 25032.12  3568.75  ?   ?   168.201   13.199 0.000000 13.19873 
1 1 1   11   13    7 o  150.411   15.815 20583.58  3797.19 20583.58  3797.19   0.0000   0.0000  150.411   15.815  ?   ?  0.000000 15.81541 
1 1 1   11   14    0 o  130.880   11.224 14609.31  2357.56 17156.16  4975.25 13871.84  2677.22  131.036   24.325  126.273   13.282 4.763039 27.71549 
1 1 1   11   14    1 o   98.774   12.429  8494.60  1945.41  8771.48  4489.96  8430.61  2158.55   88.831   27.957   97.480   14.072 -8.649132 31.29871 
1 1 1   11   14    2 o  145.228   7.6896 17586.53  1803.27 17236.18  2520.76 17953.75  2580.72  141.656   11.069  144.565   11.101 -2.909439 15.67630 
1 1 1   11   14    3 o   28.361   11.592  327.128  844.934  315.435  1116.58  342.795  1292.46   31.410   13.127   33.425   14.055 -2.014431 19.23182 
1 1 1   11   14    4 o   79.094   8.3352  5292.08  1052.27  5007.24  1424.20  5634.49  1561.52   75.229   12.092   79.664   12.508 -4.435326 17.39704 
1 1 1   11   14    5 f   84.085   12.503  6221.88  1651.87  6168.17  1763.43  6606.53  4719.26   83.163   13.552   76.636   28.480 6.527100 31.54012 
1 1 1   11   14    6 o   54.626   26.676 -6837.9502  7766.47   0.0000   0.0000 -6837.9502  7766.47  ?   ?    54.626   26.676 0.000000 26.67649 
1 1 1   11   15    0 o   36.416   14.856  656.868  1384.67  719.130  1454.95   58.704  4509.69   37.421   15.243   52.744   24.010 -15.32253 28.44008 
1 1 1   11   15    1 o  130.217   11.903 14723.13  2483.99 15286.28  2831.26 12840.65  5176.44  131.495   13.477  104.408   29.364 27.08714 32.30922 
1 1 1   11   15    2 o   87.988   14.580  6966.50  2006.12  7143.60  2207.27  6125.48  4810.00   88.248   16.025   74.917   28.553 13.33124 32.74279 
1 1 1   11   15    3 o   74.308   15.670  5072.10  1827.56  5960.70  1947.17 -1501.7460  5296.16   80.854   15.424   53.489   24.938 27.36481 29.32249 
1 1 1   11   15    4 o  136.389   11.357 15987.71  2487.23 11314.55  2668.42 46934.94  6866.88  112.188   15.058  223.453   19.148 -111.2652 24.35966 
1 1 1   11   16    0 o  200.109   11.581 34311.40  3739.46 66818.70  7276.65 22645.66  4359.10  271.993   16.588  157.158   17.409 114.8349 24.04632 
1 1 1   12  -16    0 o   62.112   7.7238  3261.74  760.647  3349.77  870.155  2976.52  1566.23   62.573   8.8265   56.163   16.270 6.409210 18.50962 
1 1 1   12  -16    1 o   52.795   6.5597  2338.30  549.123  2662.61  764.151  1991.99  789.631   55.707   8.7534   47.481   10.538 8.225594 13.69896 
1 1 1   12  -16    2 o   41.658   10.739  1536.91  729.571  1277.75  1365.34  1640.47  863.129   40.912   15.296   42.881   11.966 -1.969296 19.42073 
1 1 1   12  -16    3 o   32.163   7.7588  894.567  399.734  1009.12  510.503  713.032  642.661   34.054   9.0834   30.302   10.607 3.751776 13.96502 
1 1 1   12  -16    4 o  109.076   6.2373  9835.06  1097.93  9982.45  1329.83  9519.46  1945.91  109.395   7.5476  104.783   11.657 4.612610 13.88745 
1 1 1   12  -16    5 o   53.487   14.158  2602.17  1246.40   0.0000   0.0000  2602.17  1246.40  ?   ?    53.487   14.158 0.000000 14.15815 
1 1 1   12  -16    7 o   56.165   6.1099  2622.35  547.129  2397.93  638.134  3245.17  1063.07   53.304   7.6029   60.987   11.168 -7.682404 13.51033 
1 1 1   12  -15    0 o  111.706   5.8063 10318.95  1047.44 10507.09  1676.87 10198.58  1341.30  110.935   9.4167  110.288   7.5503 0.6462173 12.06982 
1 1 1   12  -15    1 o  142.045   10.673 17374.79  2438.93   0.0000   0.0000 17374.79  2438.93  ?   ?   142.045   10.673 0.000000 10.67345 
1 1 1   12  -15    2 o  119.840   7.3647 11987.48  1423.32 13489.70  1896.53 10050.32  2153.65  126.050   9.3512  106.653   12.711 19.39684 15.78038 
1 1 1   12  -15    3 o   54.541   13.314  2709.45  1166.42   0.0000   0.0000  2709.45  1166.42  ?   ?    54.541   13.314 0.000000 13.31355 
1 1 1   12  -15    4 o   81.633   5.1052  5487.57  671.969  5363.50  827.353  5728.03  1151.83   80.332   6.4088   82.157   8.7877 -1.824959 10.87643 
1 1 1   12  -15    5 o   81.147   6.5451  5477.84  853.360   0.0000   0.0000  5477.84  853.360  ?   ?    81.147   6.5451 0.000000 6.545096 
1 1 1   12  -15    6 o  159.759   7.8709 21289.76  2037.72 21824.46  2817.28 20703.14  2950.90  159.299   10.980  154.376   11.887 4.923157 16.18240 
1 1 1   12  -14    0 o   73.905   5.8823  4511.73  698.655  4758.91  1000.55  4276.53  976.005   75.209   8.3503   71.157   8.6414 4.052185 12.01670 
1 1 1   12  -14    1 o   37.241   9.6115  1205.44  583.970  886.610  1079.11  1337.48  694.441   35.982   13.570   39.150   10.659 -3.167965 17.25542 
1 1 1   12  -14    2 o   74.647   7.0527  4635.09  843.044   0.0000   0.0000  4635.09  843.044  ?   ?    74.647   7.0527 0.000000 7.052722 
1 1 1   12  -14    3 o   74.640   5.5319  4587.34  664.355  4847.96  764.992  3787.65  1340.02   76.585   6.2176   65.407   13.099 11.17744 14.49983 
1 1 1   12  -14    4 o   70.456   8.6438  4183.28  966.210   0.0000   0.0000  4183.28  966.210  ?   ?    70.456   8.6438 0.000000 8.643814 
1 1 1   12  -14    6 o   58.594   11.011  2985.33  1007.11   0.0000   0.0000  2985.33  1007.11  ?   ?    58.594   11.011 0.000000 11.01060 
1 1 1   12  -13    1 f   52.694   8.4446  2358.38  696.739   0.0000   0.0000  2358.38  696.739  ?   ?    52.694   8.4446 0.000000 8.444552 
1 1 1   12  -13    2 o   21.986   8.3526  289.042  410.773  289.042  410.773   0.0000   0.0000   21.986   8.3526  ?   ?  0.000000 8.352640 
1 1 1   12  -13    3 o  106.498   5.5871  9310.39  960.883  9884.39  1146.27  7953.74  1762.25  109.497   6.4889   96.377   11.511 13.12046 13.21404 
1 1 1   12  -13    4 o   61.348   5.0023  3094.91  492.985  3533.74  765.513  2783.96  644.399   65.053   7.3929   57.736   7.0326 7.316479 10.20353 
1 1 1   12  -13    6 o   90.762   8.7614  6901.87  1272.62   0.0000   0.0000  6901.87  1272.62  ?   ?    90.762   8.7614 0.000000 8.761371 
1 1 1   12  -12    0 o  138.608   6.8601 15757.32  1540.91 17762.95  2237.55 13948.16  2125.13  146.070   9.5045  129.083   10.243 16.98705 13.97364 
1 1 1   12  -12    1 o  116.595   5.0551 11085.74  955.135 11299.42  1181.03 10681.75  1623.89  117.358   6.2323  113.362   8.9114 3.995865 10.87454 
1 1 1   12  -12    2 o  190.610   9.2074 30052.56  2844.07 34955.80  3974.58 24907.47  4071.42  203.752   12.092  170.189   14.913 33.56256 19.19888 
1 1 1   12  -12    3 f   98.702   4.8473  7938.86  775.321  8300.71  1290.77  7734.62  969.757  100.125   8.0225   97.057   6.1980 3.068604 10.13788 
1 1 1   12  -12    6 o   33.845   11.082  928.874  700.781   0.0000   0.0000  928.874  700.781  ?   ?    33.845   11.082 0.000000 11.08216 
1 1 1   12  -11    0 o  166.232   6.4066 22616.91  1725.84 23384.08  2957.60 22220.81  2125.17  167.084   10.984  164.316   7.9810 2.767960 13.57766 
1 1 1   12  -11    1 o  174.753   6.5856 25004.40  1864.97 24319.88  3191.39 25359.38  2298.23  170.113   11.647  175.528   8.0796 -5.414505 14.17490 
1 1 1   12  -11    2 o   27.259   6.6163  632.407  289.317  338.982  317.532  2066.88  702.077   21.450   7.4589   49.279   9.1278 -27.82929 11.78778 
1 1 1   12  -11    3 o   83.780   9.0780  5858.15  1212.78   0.0000   0.0000  5858.15  1212.78  ?   ?    83.780   9.0780 0.000000 9.078048 
1 1 1   12  -11    4 o   41.391   10.495  1475.92  704.908  1475.92  704.908   0.0000   0.0000   41.391   10.495  ?   ?  0.000000 10.49456 
1 1 1   12  -11    5 o  226.092   10.467 42396.53  3835.01 41697.28  5729.12 42964.22  5162.14  220.243   16.165  225.025   14.229 -4.781448 21.53555 
1 1 1   12  -11    6 o  118.173   8.0412 11521.51  1530.76  9211.27  2523.82 12865.95  1925.32  103.012   15.608  124.442   9.6221 -21.42985 18.33531 
1 1 1   12  -10    0 o   19.270   6.5048  284.150  241.039  284.150  241.039   0.0000   0.0000   19.270   6.5048  ?   ?  0.000000 6.504770 
1 1 1   12  -10    1 o   13.147   5.5501   12.209  202.805   12.209  202.805   0.0000   0.0000   13.147   5.5501  ?   ?  0.000000 5.550117 
1 1 1   12  -10    2 o  179.737   12.179 27359.35  3526.51   0.0000   0.0000 27359.35  3526.51  ?   ?   179.737   12.179 0.000000 12.17930 
1 1 1   12  -10    3 o   89.848   8.0121  6703.18  1154.33   0.0000   0.0000  6703.18  1154.33  ?   ?    89.848   8.0121 0.000000 8.012098 
1 1 1   12  -10    4 f  100.332   6.0048  8259.90  971.835  7217.32  1387.71  9263.35  1361.43   92.918   9.3427  105.779   8.0014 -12.86102 12.30074 
1 1 1   12  -10    5 o  107.074   5.5309  9381.02  956.428  9409.96  2167.58  9374.03  1065.79  104.983   13.020  106.905   6.1783 -1.922379 14.41187 
1 1 1   12  -10    6 o  106.642   4.7333  9259.78  817.995 11465.11  1625.76  8512.24  946.534  117.712   8.5818  101.970   5.7516 15.74230 10.33095 
1 1 1   12   -9    0 o   51.532   5.7789  2198.51  474.277   0.0000   0.0000  2198.51  474.277  ?   ?    51.532   5.7789 0.000000 5.778898 
1 1 1   12   -9    2 o   70.868   15.051  4463.11  1675.14  4463.11  1675.14   0.0000   0.0000   70.868   15.051  ?   ?  0.000000 15.05120 
1 1 1   12   -9    3 o  150.591   5.1116 18506.12  1247.42 18737.12  1812.23 18298.12  1719.64  150.940   7.4089  149.249   7.1100 1.691513 10.26860 
1 1 1   12   -9    4 o  199.856   9.0203 33076.92  2921.44 30757.95  4143.01 35370.38  4120.16  189.755   13.562  204.319   12.504 -14.56415 18.44689 
1 1 1   12   -9    5 o  113.928   6.2676 10657.08  1152.70 10104.15  1645.04 11190.45  1615.69  110.052   9.3114  116.076   8.6514 -6.024147 12.71023 
1 1 1   12   -9    6 o   21.557   8.0058  296.952  372.782  140.237  942.363  326.026  405.890   28.575   12.008   22.518   8.3556 6.056400 14.62899 
1 1 1   12   -8    0 o  183.961   12.356 28586.15  3661.98   0.0000   0.0000 28586.15  3661.98  ?   ?   183.961   12.356 0.000000 12.35557 
1 1 1   12   -8    1 o  196.566   12.975 32732.34  4109.79   0.0000   0.0000 32732.34  4109.79  ?   ?   196.566   12.975 0.000000 12.97489 
1 1 1   12   -8    2 o   43.139   9.7082  1601.29  662.280   0.0000   0.0000  1601.29  662.280  ?   ?    43.139   9.7082 0.000000 9.708191 
1 1 1   12   -8    3 o   70.934   11.702  4312.48  1298.19  4312.48  1298.19   0.0000   0.0000   70.934   11.702  ?   ?  0.000000 11.70166 
1 1 1   12   -8    5 o  172.936   8.1289 24637.02  2278.12 22204.66  3234.19 27032.31  3209.45  162.000   12.414  179.579   11.083 -17.57930 16.64136 
1 1 1   12   -8    6 o   66.287   3.9580  3587.23  423.221  3710.12  658.077  3500.54  552.677   67.074   6.1218   65.288   5.2686 1.786034 8.076850 
1 1 1   12   -8    7 f   89.955   7.8987  6708.19  1139.77   0.0000   0.0000  6708.19  1139.77  ?   ?    89.955   7.8987 0.000000 7.898746 
1 1 1   12   -8   11 f  167.181   11.071 23292.73  2982.48   0.0000   0.0000 23292.73  2982.48  ?   ?   167.181   11.071 0.000000 11.07129 
1 1 1   12   -8   17 o  116.499   8.7320 11319.17  1636.51 12035.66  1909.80  9339.28  3174.71  119.655   9.9392   99.759   20.328 19.89568 22.62754 
1 1 1   12   -8   18 o   73.342   7.7944  4487.71  912.196  3775.86  923.482 33079.51  5852.68   66.956   8.7177  190.785   19.191 -123.8285 21.07786 
1 1 1   12   -7    0 o   60.811   5.0428  3033.86  492.469  3958.17  732.499  2271.47  665.258   69.248   6.6076   51.958   8.1706 17.28955 10.50810 
1 1 1   12   -7    1 o  176.659   8.6164 25703.24  2466.72 24340.61  3587.93 26924.59  3396.85  169.648   13.154  179.212   11.762 -9.564713 17.64533 
1 1 1   12   -7    2 o  143.503   10.377 17163.68  2396.84   0.0000   0.0000 17163.68  2396.84  ?   ?   143.503   10.377 0.000000 10.37673 
1 1 1   12   -7    3 o  129.065   6.5890 13661.32  1373.53   0.0000   0.0000 13661.32  1373.53  ?   ?   129.065   6.5890 0.000000 6.589026 
1 1 1   12   -7    4 o   92.819   6.3373  7075.51  947.533  7075.51  947.533   0.0000   0.0000   92.819   6.3373  ?   ?  0.000000 6.337293 
1 1 1   12   -7    5 o   53.016   8.0455  2361.22  669.518  2361.22  669.518   0.0000   0.0000   53.016   8.0455  ?   ?  0.000000 8.045523 
1 1 1   12   -7    6 o   41.045   8.4212  1436.94  541.345  1436.94  541.345   0.0000   0.0000   41.045   8.4212  ?   ?  0.000000 8.421178 
1 1 1   12   -7    7 o   65.958   5.0831  3568.19  539.127  3049.16  692.972  4364.05  858.108   60.546   7.2041   72.536   7.4039 -11.99024 10.33041 
1 1 1   12   -7    8 o  150.043   7.3638 18487.24  1790.50   0.0000   0.0000 18487.24  1790.50  ?   ?   150.043   7.3638 0.000000 7.363781 
1 1 1   12   -7    9 o  104.777   8.4125  9095.99  1416.34   0.0000   0.0000  9095.99  1416.34  ?   ?   104.777   8.4125 0.000000 8.412477 
1 1 1   12   -7   10 o  106.357   8.4614  9353.74  1446.29   0.0000   0.0000  9353.74  1446.29  ?   ?   106.357   8.4614 0.000000 8.461356 
1 1 1   12   -7   14 o   80.092   9.3880  5390.69  1195.36  5390.69  1195.36   0.0000   0.0000   80.092   9.3880  ?   ?  0.000000 9.387957 
1 1 1   12   -7   15 o   57.851   19.835  2905.97  2241.48   0.0000   0.0000  2905.97  2241.48  ?   ?    57.851   19.835 0.000000 19.83455 
1 1 1   12   -7   16 o   94.626   8.2753  7485.99  1256.21  7364.63  1402.05  7980.01  2828.75   93.444   9.3857   91.805   19.610 1.639053 21.74006 
1 1 1   12   -7   17 o   64.130   10.904  3553.67  1092.60  3520.61  1122.65  4146.50  4754.12   63.691   11.290   69.093   27.765 -5.401730 29.97267 
1 1 1   12   -7   18 o  136.488   5.4893 15233.67  1214.15 17989.08  1576.87 11221.41  1902.82  148.026   6.5736  115.418   10.281 32.60838 12.20298 
1 1 1   12   -6    0 o  178.900   6.0676 26136.27  1759.09 24252.52  2528.12 27904.26  2449.21  171.257   9.1425  184.259   8.2024 -13.00212 12.28269 
1 1 1   12   -6    1 f  148.876   7.6197 18223.67  1832.15 18982.92  2712.45 17586.61  2484.62  150.710   11.186  145.249   10.630 5.461197 15.43091 
1 1 1   12   -6    2 o   96.320   6.6589  7621.86  1033.00  7653.49  1617.24  7600.06  1342.57   95.525   10.627   95.708   8.7533 -0.1829834 13.76813 
1 1 1   12   -6    3 o  214.520   13.560 38844.73  4689.65   0.0000   0.0000 38844.73  4689.65  ?   ?   214.520   13.560 0.000000 13.55992 
1 1 1   12   -6    4 o  216.895   13.814 39768.13  4829.98   0.0000   0.0000 39768.13  4829.98  ?   ?   216.895   13.814 0.000000 13.81357 
1 1 1   12   -6    5 o  106.199   8.5321  9336.47  1455.97   0.0000   0.0000  9336.47  1455.97  ?   ?   106.199   8.5321 0.000000 8.532137 
1 1 1   12   -6    6 o   54.120   7.1811  2440.74  614.246  2440.74  614.246   0.0000   0.0000   54.120   7.1811  ?   ?  0.000000 7.181053 
1 1 1   12   -6    7 o   37.341   8.9895  1196.05  537.441  1196.05  537.441   0.0000   0.0000   37.341   8.9895  ?   ?  0.000000 8.989465 
1 1 1   12   -6    8 f  132.395   6.5535 14351.45  1406.05 15384.74  2022.67 13385.25  1955.91  136.094   9.2258  126.775   9.5914 9.318954 13.30827 
1 1 1   12   -6   10 o   99.605   11.023  8344.98  1749.49   0.0000   0.0000  8344.98  1749.49  ?   ?    99.605   11.023 0.000000 11.02348 
1 1 1   12   -6   11 f  189.625   8.8440 29574.02  2717.69 28974.96  3717.53 30261.68  3982.98  185.990   12.405  189.774   13.030 -3.784637 17.99114 
1 1 1   12   -6   12 o  280.663   12.110 65610.63  5508.04 66722.27  7699.67 64445.53  7882.65  278.834   17.123  273.321   17.896 5.512543 24.76789 
1 1 1   12   -6   13 f   86.837   18.050  6766.98  2457.16   0.0000   0.0000  6766.98  2457.16  ?   ?    86.837   18.050 0.000000 18.05009 
1 1 1   12   -6   14 o  155.502   14.798 20931.08  3684.00   0.0000   0.0000 20931.08  3684.00  ?   ?   155.502   14.798 0.000000 14.79775 
1 1 1   12   -6   15 o   60.753   10.950  3173.22  1038.39  3057.95  1110.04  3980.57  2937.81   59.323   11.960   66.390   22.708 -7.066887 25.66459 
1 1 1   12   -6   16 o  141.532   9.7165 16807.02  2215.05 16446.88  2443.89 18464.37  5242.72  139.386   10.906  136.973   24.519 2.412476 26.83570 
1 1 1   12   -6   17 o  111.688   5.4890 10220.62  993.474 10391.11  1287.65  9969.85  1561.63  111.977   7.1331  108.994   8.9195 2.982574 11.42099 
1 1 1   12   -6   18 o   63.190   7.2908  3329.68  732.882  2780.20  1586.96  3478.64  826.270   55.622   16.453   64.400   8.0964 -8.777538 18.33728 
1 1 1   12   -5    0 o   47.247   6.0355  1851.24  451.551  1875.23  616.252  1823.42  663.547   47.092   8.3825   46.261   9.1751 0.8305702 12.42779 
1 1 1   12   -5    1 o   95.433   5.2750  7443.47  812.629  7808.31  1030.64  6843.93  1321.19   97.526   6.5594   90.710   9.1109 6.816261 11.22650 
1 1 1   12   -5    2 o  226.842   9.8641 42512.03  3626.07 44204.84  5188.54 40895.93  5069.60  228.673   14.070  219.759   14.314 8.913971 20.07080 
1 1 1   12   -5    3 o   75.654   11.026  4841.82  1312.07  4841.82  1312.07   0.0000   0.0000   75.654   11.026  ?   ?  0.000000 11.02629 
1 1 1   12   -5    4 o  128.660   5.4554 13492.54  1137.43 12407.30  1986.14 14022.16  1387.49  122.101   10.129  130.991   6.5363 -8.890282 12.05501 
1 1 1   12   -5    5 o  141.532   7.0581 16393.98  1618.83   0.0000   0.0000 16393.98  1618.83  ?   ?   141.532   7.0581 0.000000 7.058141 
1 1 1   12   -5    6 o  136.629   7.0238 15319.81  1549.89   0.0000   0.0000 15319.81  1549.89  ?   ?   136.629   7.0238 0.000000 7.023811 
1 1 1   12   -5    7 o  145.442   7.6557 17406.23  1798.04 17406.23  1798.04   0.0000   0.0000  145.442   7.6557  ?   ?  0.000000 7.655705 
1 1 1   12   -5    8 o  181.977   8.6258 27296.75  2543.74 27296.75  2543.74   0.0000   0.0000  181.977   8.6258  ?   ?  0.000000 8.625833 
1 1 1   12   -5    9 o   89.989   7.1649  6684.44  1036.19  6581.37  1298.96  6864.78  1718.26   88.774   9.1610   89.720   12.129 -0.9456558 15.19983 
1 1 1   12   -5   10 o  176.681   8.0326 25675.68  2299.85 22291.08  3121.47 29694.82  3401.51  162.786   11.916  188.389   11.192 -25.60306 16.34768 
1 1 1   12   -5   11 o   42.663   5.3535  1506.15  361.967  1276.61  450.768  1922.84  607.347   38.847   7.4312   47.757   8.1397 -8.909615 11.02165 
1 1 1   12   -5   12 o  149.610   10.432 18590.91  2513.26   0.0000   0.0000 18590.91  2513.26  ?   ?   149.610   10.432 0.000000 10.43150 
1 1 1   12   -5   13 o  117.912   8.2185 11479.82  1560.57 12404.95  1927.28  9718.28  2659.43  122.118   9.8220  105.677   16.033 16.44064 18.80196 
1 1 1   12   -5   14 o  103.147   5.1201  8681.03  855.841  8604.59  1167.71  8769.75  1258.01  102.129   7.0997  102.978   7.5920 -0.8495483 10.39444 
1 1 1   12   -5   15 o   28.786   7.7905  705.176  372.274  1250.44  674.706  466.524  446.369   38.123   10.559   25.178   8.8386 12.94443 13.77004 
1 1 1   12   -5   16 o  110.250   6.5789 10015.66  1170.05  9066.55  1710.44 10850.40  1604.08  103.612   10.324  114.058   8.7451 -10.44541 13.53032 
1 1 1   12   -5   17 o   93.052   7.9799  7234.17  1191.66   0.0000   0.0000  7234.17  1191.66  ?   ?    93.052   7.9799 0.000000 7.979856 
1 1 1   12   -5   18 o   13.648   6.4264 -396.2988  366.717 -753.9745  1086.41 -350.3043  389.583   25.051   11.545   14.581   6.7866 10.46970 13.39228 
1 1 1   12   -4    0 o   96.190   6.0154  7579.14  932.961  7348.86  1364.42  7781.35  1278.57   94.065   9.0629   97.024   8.2088 -2.958878 12.22791 
1 1 1   12   -4    1 o  115.271   4.8133 10814.95  899.113  9988.85  1319.08 11531.83  1228.79  110.197   7.4300  118.654   6.4144 -8.457199 9.815786 
1 1 1   12   -4    2 o   62.900   7.4073  3283.18  740.552   0.0000   0.0000  3283.18  740.552  ?   ?    62.900   7.4073 0.000000 7.407257 
1 1 1   12   -4    3 o   57.886   7.4873  2788.94  685.900  2445.85  1307.80  2919.12  805.586   53.000   14.708   58.985   8.6880 -5.985535 17.08245 
1 1 1   12   -4    4 o  142.097   7.5748 16589.71  1737.98 15989.16  2566.04 17098.68  2362.32  138.231   11.561  143.463   10.228 -5.231415 15.43629 
1 1 1   12   -4    5 o   94.893   6.1016  7379.37  933.302  7312.61  1310.97  7447.99  1328.99   93.915   8.7132   94.777   8.7517 -0.8622818 12.34960 
1 1 1   12   -4    6 o   83.492   8.5046  5786.56  1134.62   0.0000   0.0000  5786.56  1134.62  ?   ?    83.492   8.5046 0.000000 8.504609 
1 1 1   12   -4    7 o   54.307   7.6840  2465.26  657.359   0.0000   0.0000  2465.26  657.359  ?   ?    54.307   7.6840 0.000000 7.684000 
1 1 1   12   -4    8 o  154.783   7.7306 19672.01  1939.06 19672.01  1939.06   0.0000   0.0000  154.783   7.7306  ?   ?  0.000000 7.730597 
1 1 1   12   -4    9 o  208.093   9.3230 35819.46  3143.91 35819.46  3143.91   0.0000   0.0000  208.093   9.3230  ?   ?  0.000000 9.323026 
1 1 1   12   -4   10 o   62.659   4.7698  3216.80  480.687  3291.69  640.754  3120.40  726.969   63.124   6.3500   61.211   7.4847 1.913559 9.815478 
1 1 1   12   -4   11 o   86.271   9.0143  6196.77  1241.64  6196.77  1241.64   0.0000   0.0000   86.271   9.0143  ?   ?  0.000000 9.014304 
1 1 1   12   -4   12 o  161.413   6.4336 21275.79  1682.85 19233.15  2071.72 25237.85  2885.32  152.831   8.3971  174.480   10.250 -21.64882 13.25011 
1 1 1   12   -4   13 o  192.219   8.6940 30401.21  2708.15 31127.34  3897.79 29723.56  3765.44  192.544   12.561  188.211   12.415 4.332886 17.66119 
1 1 1   12   -4   14 o   25.217   8.6457  482.996  425.886  691.175  847.520  412.669  492.597   32.329   12.058   24.985   9.2180 7.343679 15.17820 
1 1 1   12   -4   15 o   85.039   6.3986  5957.96  875.311  5016.96  1353.05  6635.20  1147.86   76.645   11.226   89.366   8.0111 -12.72112 13.79169 
1 1 1   12   -4   16 o   55.007   6.1101  2508.96  535.452  2443.66  801.339  2561.63  719.710   53.418   9.6104   55.070   8.3244 -1.652130 12.71436 
1 1 1   12   -4   17 f  107.742   17.752 10717.15  2991.49   0.0000   0.0000 10717.15  2991.49  ?   ?   107.742   17.752 0.000000 17.75182 
1 1 1   12   -4   18 o   43.963   19.709 -543.2485  2905.44   0.0000   0.0000 -543.2485  2905.44  ?   ?    43.963   19.709 0.000000 19.70935 
1 1 1   12   -3    0 o  134.446   6.7638 14808.00  1468.94 15940.51  2131.74 13784.04  2027.00  138.772   9.5372  128.930   9.7743 9.842453 13.65635 
1 1 1   12   -3    1 o  120.784   6.4433 11945.60  1256.60 12604.48  1827.62 11354.83  1730.56  123.423   9.2038  117.114   9.1924 6.309135 13.00808 
1 1 1   12   -3    2 f   85.783   4.7260  6005.61  654.441  4427.81  992.074  7221.18  870.781   72.944   8.5551   93.939   5.7478 -20.99539 10.30667 
1 1 1   12   -3    3 o   51.811   5.9606  2218.09  491.336  1754.76  645.201  2857.72  758.075   45.404   9.0861   58.460   8.2297 -13.05655 12.25909 
1 1 1   12   -3    4 o   86.070   6.9787  6097.59  965.003  5760.85  1555.25  6308.39  1230.53   82.394   12.000   87.154   8.8346 -4.760605 14.90167 
1 1 1   12   -3    6 o   46.271   8.1145  1806.91  586.270  996.945  1118.94  2113.41  688.313   37.911   13.907   49.982   8.8204 -12.07164 16.46858 
1 1 1   12   -3    7 o   85.164   6.7471  5967.59  923.545  5301.56  1488.13  6384.80  1177.81   78.913   12.016   87.756   8.3841 -8.843063 14.65209 
1 1 1   12   -3    8 o  162.775   11.158 22149.91  2925.39   0.0000   0.0000 22149.91  2925.39  ?   ?   162.775   11.158 0.000000 11.15757 
1 1 1   12   -3   10 o  118.753   9.9180 11774.16  1891.17 11774.16  1891.17   0.0000   0.0000  118.753   9.9180  ?   ?  0.000000 9.917979 
1 1 1   12   -3   11 o  111.075   5.6553 10091.62  1014.59 10311.60  1672.41  9963.51  1276.28  111.388   9.3515  110.046   7.1964 1.342239 11.79997 
1 1 1   12   -3   12 o  145.867   6.6007 17383.46  1560.28 18607.54  1812.65 13882.56  3065.47  150.751   7.4199  127.359   15.150 23.39230 16.86955 
1 1 1   12   -3   13 o   76.777   7.2536  4868.56  891.800   0.0000   0.0000  4868.56  891.800  ?   ?    76.777   7.2536 0.000000 7.253649 
1 1 1   12   -3   14 f  170.244   9.9825 24163.36  2741.96   0.0000   0.0000 24163.36  2741.96  ?   ?   170.244   9.9825 0.000000 9.982466 
1 1 1   12   -3   15 o   77.480   11.509  5140.26  1401.20  5140.26  1401.20   0.0000   0.0000   77.480   11.509  ?   ?  0.000000 11.50943 
1 1 1   12   -3   17 o  118.763   6.3754 11640.85  1222.51 12296.57  1948.87 11215.42  1569.76  120.463   10.076  115.782   8.4241 4.681595 13.13345 
1 1 1   12   -3   18 o   16.175   7.3265 -225.9104  413.401 -397.2046  886.133 -178.2581  467.379   23.948   10.798   17.828   7.9549 6.120678 13.41171 
1 1 1   12   -2    0 o   65.643   6.1813  3546.04  649.799  1606.84  976.942  5084.64  870.201   43.525   12.917   78.584   6.9033 -35.05942 14.64616 
1 1 1   12   -2    1 o  221.354   9.9952 40421.84  3585.38 33928.58  5090.80 46812.52  5050.42  199.568   15.872  236.291   13.243 -36.72285 20.67132 
1 1 1   12   -2    3 o   24.016   8.1780  437.080  381.028  345.329  538.686  528.945  539.023   24.833   9.5339   27.239   9.6976 -2.406208 13.59915 
1 1 1   12   -2    4 o  217.253   7.9754 38708.57  2807.86 36137.02  4794.50 40050.96  3464.05  206.683   14.405  220.354   9.7008 -13.67168 17.36673 
1 1 1   12   -2    5 o  134.849   6.0529 14838.14  1322.72 14079.70  1564.43 16739.59  2477.07  130.927   7.4038  141.740   10.867 -10.81262 13.14946 
1 1 1   12   -2    6 o   52.078   5.5238  2235.10  459.063  2129.88  649.464  2340.16  648.962   50.304   8.2533   52.878   7.8082 -2.573986 11.36153 
1 1 1   12   -2    7 o   65.685   5.0850  3534.97  537.052  3614.41  745.947  3449.48  773.833   66.088   7.0750   64.450   7.5523 1.637985 10.34859 
1 1 1   12   -2    8 o   96.976   6.6090  7727.33  1032.42  7480.88  1568.92  7915.54  1371.11   94.439   10.425   97.651   8.7575 -3.211891 13.61552 
1 1 1   12   -2    9 o  122.395   11.650 12628.13  2282.75   0.0000   0.0000 12628.13  2282.75  ?   ?   122.395   11.650 0.000000 11.64962 
1 1 1   12   -2   10 o  220.724   10.087 40456.17  3607.89 40997.54  4978.83 39857.55  5235.48  219.303   14.084  215.438   15.091 3.864502 20.64252 
1 1 1   12   -2   11 o   42.466   11.123  1555.21  774.570  1555.21  774.570   0.0000   0.0000   42.466   11.123  ?   ?  0.000000 11.12297 
1 1 1   12   -2   12 o  234.235   14.913 46518.77  5631.22 46518.77  5631.22   0.0000   0.0000  234.235   14.913  ?   ?  0.000000 14.91283 
1 1 1   12   -2   13 o  136.090   8.5524 15288.67  1876.54 10796.31  2210.72 26870.71  3549.67  113.103   12.258  178.962   12.315 -65.85863 17.37537 
1 1 1   12   -2   14 o  192.156   8.9062 30541.43  2773.33 30541.43  2773.33   0.0000   0.0000  192.156   8.9062  ?   ?  0.000000 8.906168 
1 1 1   12   -2   15 o   61.260   6.4250  3108.60  628.335  3341.72  1026.71  2969.00  794.491   62.479   10.514   59.367   8.5009 3.111546 13.52060 
1 1 1   12   -2   16 o   19.011   7.7559  116.231  377.401  200.087  1062.32  104.119  403.738   30.414   12.764   19.397   7.9801 11.01734 15.05296 
1 1 1   12   -2   17 o  150.777   7.7899 18909.35  1896.87 18371.04  2769.68 19384.90  2603.22  146.209   11.790  150.955   10.711 -4.746124 15.92888 
1 1 1   12   -2   18 o   61.121   7.3567  3122.95  714.035  2943.02  1163.71  3231.59  904.265   57.702   12.782   61.634   9.3468 -3.931591 15.83467 
1 1 1   12   -1    0 o  248.987   10.940 51299.79  4414.12 51299.79  4414.12   0.0000   0.0000  248.987   10.940  ?   ?  0.000000 10.93986 
1 1 1   12   -1    1 o   61.360   6.2160  3102.62  609.568  2645.98  815.784  3679.89  917.224   55.998   9.3171   66.392   8.7375 -10.39357 12.77309 
1 1 1   12   -1    2 o  122.881   7.3790 12399.17  1462.59 12523.87  1892.78 12214.36  2304.22  122.948   9.5755  120.679   11.939 2.269226 15.30460 
1 1 1   12   -1    3 o   99.068   7.1066  8067.28  1133.33  8667.10  1438.27  7084.80  1840.73  102.337   8.7570   91.324   12.789 11.01299 15.49962 
1 1 1   12   -1    4 o  289.529   12.221 69856.31  5734.17 68292.95  8023.65 71488.29  8197.83  281.599   17.672  288.161   17.640 -6.562958 24.96970 
1 1 1   12   -1    5 o   90.062   6.9029  6670.32  999.792  5966.83  1233.44  8018.00  1707.19   84.668   9.1343   97.781   10.963 -13.11338 14.26932 
1 1 1   12   -1    6 o   48.886   8.8380  2024.06  674.393  2147.40  758.985  1561.44  1469.95   50.211   9.6787   45.263   16.025 4.947784 18.72107 
1 1 1   12   -1    8 o   98.612   11.899  8230.54  1863.14   0.0000   0.0000  8230.54  1863.14  ?   ?    98.612   11.899 0.000000 11.89942 
1 1 1   12   -1    9 o  164.208   8.3070 22262.25  2203.34 21353.15  2941.67 23424.08  3325.52  159.481   11.459  166.579   12.408 -7.098236 16.88975 
1 1 1   12   -1   10 o  163.045   12.992 22552.13  3404.26   0.0000   0.0000 22552.13  3404.26  ?   ?   163.045   12.992 0.000000 12.99207 
1 1 1   12   -1   11 o   74.076   18.752  4958.44  2253.08   0.0000   0.0000  4958.44  2253.08  ?   ?    74.076   18.752 0.000000 18.75166 
1 1 1   12   -1   12 o  133.204   7.4061 14572.79  1592.38 14572.79  1592.38   0.0000   0.0000  133.204   7.4061  ?   ?  0.000000 7.406129 
1 1 1   12   -1   13 o   77.703   6.9490  4980.63  865.774  4055.76  1361.05  5609.20  1122.05   68.582   12.715   82.141   8.5549 -13.55855 15.32474 
1 1 1   12   -1   14 o   28.541   9.7827  625.438  545.263   0.0000   0.0000  625.438  545.263  ?   ?    28.541   9.7827 0.000000 9.782699 
1 1 1   12   -1   15 o   59.942   10.351  3077.15  969.104  3077.15  969.104   0.0000   0.0000   59.942   10.351  ?   ?  0.000000 10.35083 
1 1 1   12   -1   16 o   71.154   6.5835  4194.87  750.523  5054.35  1309.66  3774.59  915.821   76.846   10.816   66.918   8.6475 9.927994 13.84791 
1 1 1   12   -1   17 o   63.399   6.8369  3353.99  691.303  4451.08  1371.83  2980.56  800.355   71.125   12.350   59.221   8.5904 11.90392 15.04389 
1 1 1   12   -1   18 o   83.427   6.3281  5746.08  849.161  5180.84  1194.41  6323.75  1207.48   78.233   9.6241   86.856   8.6956 -8.622665 12.97063 
1 1 1   12    0    0 o  145.796   6.5041 17352.65  1536.70 17639.93  2843.35 17234.12  1826.41  145.171   12.199  144.855   7.8094 0.3154144 14.48495 
1 1 1   12    0    1 o   36.360   7.3670  1119.95  419.209  1043.34  544.561  1231.39  656.788   35.010   9.4003   38.004   10.374 -2.994282 13.99947 
1 1 1   12    0    2 o   84.186   5.0423  5789.76  684.740  5583.16  955.811  6007.58  981.434   82.307   7.2397   85.416   7.1563 -3.109047 10.17971 
1 1 1   12    0    3 o   72.768   5.1888  4333.66  607.859  3905.66  829.005  4831.35  893.950   68.655   7.5775   76.499   7.2997 -7.844002 10.52157 
1 1 1   12    0    4 o  117.135   5.7581 11188.03  1093.01 10882.52  1783.07 11371.93  1383.40  114.473   9.7032  117.650   7.2919 -3.177155 12.13774 
1 1 1   12    0    5 o   73.923   5.3643  4475.49  638.232  4137.77  892.266  4829.32  913.294   70.603   7.9361   76.437   7.4685 -5.834091 10.89773 
1 1 1   12    0    6 o  121.169   7.5977 12078.04  1484.32 10913.48  2312.35 12894.18  1935.79  113.582   12.785  124.646   9.6589 -11.06356 16.02350 
1 1 1   12    0    7 o   26.319   9.1840  511.496  481.587  221.857  1139.45  574.487  531.381   31.785   13.270   27.766   9.6494 4.019003 16.40744 
1 1 1   12    0    8 o   27.691   8.2610  638.717  398.801  692.830  524.860  564.803  613.416   29.418   9.5888   28.493   10.321 0.9249229 14.08765 
1 1 1   12    0    9 o  196.306   7.5012 31655.94  2386.29 30750.72  4050.95 32136.97  2953.02  190.372   13.213  197.095   9.2456 -6.723022 16.12631 
1 1 1   12    0   10 o   56.011   5.8314  2590.08  521.540  2387.73  709.148  2828.47  769.707   53.189   8.5146   58.010   8.4350 -4.820778 11.98528 
1 1 1   12    0   11 o  204.257   9.9818 34513.14  3304.01   0.0000   0.0000 34513.14  3304.01  ?   ?   204.257   9.9818 0.000000 9.981796 
1 1 1   12    0   12 o  221.753   14.104 41538.77  5041.86   0.0000   0.0000 41538.77  5041.86  ?   ?   221.753   14.104 0.000000 14.10354 
1 1 1   12    0   14 o   22.140   8.5971  260.905  441.782  370.402  804.958  213.707  528.487   28.622   11.452   23.005   9.2527 5.616953 14.72265 
1 1 1   12    0   15 o   42.391   7.8501  1527.00  519.417  1495.79  879.217  1543.74  643.768   41.638   12.227   42.281   9.6132 -0.6429024 15.55333 
1 1 1   12    0   16 o  171.180   6.4041 24094.53  1776.51 23995.39  2400.84 24214.51  2641.03  169.542   8.7683  169.801   9.6376 -0.2588959 13.02951 
1 1 1   12    0   17 o   33.065   13.326  527.976  1098.61  712.646  1167.06 -909.1188  3255.66   35.188   13.882   44.493   20.311 -9.305729 24.60139 
1 1 1   12    0   18 o  126.000   11.179 13498.30  2258.82 14891.39  2599.60  9205.06  4563.61  131.738   12.320   92.858   28.001 38.88007 30.59104 
1 1 1   12    1    0 o  180.997   6.8929 26772.11  2021.76 25859.99  2507.96 28464.96  3416.68  177.433   8.7223  184.919   11.458 -7.486023 14.40021 
1 1 1   12    1    1 o   84.744   5.0837  5867.23  694.919  5708.83  952.368  6047.60  1016.27   83.255   7.1276   85.656   7.3938 -2.400940 10.26994 
1 1 1   12    1    2 o  189.368   6.3922 29278.12  1961.59 27688.03  2763.63 30892.56  2784.72  183.140   9.3430  193.842   8.8650 -10.70116 12.87943 
1 1 1   12    1    3 o  161.291   5.9805 21222.68  1563.15 20810.18  2197.19 21645.43  2224.31  158.930   8.5627  162.118   8.4962 -3.187851 12.06253 
1 1 1   12    1    4 o  107.179   5.1033  9354.70  886.373  9288.83  1237.71  9424.05  1269.95  106.294   7.2284  107.039   7.3661 -0.7448425 10.32034 
1 1 1   12    1    5 o   73.384   7.2267  4449.56  848.250  3237.77  1803.46  4793.79  961.210   60.605   17.430   76.054   7.9150 -15.44943 19.14296 
1 1 1   12    1    6 o   37.019   9.6330  1172.93  583.442  815.597  1430.24  1244.27  639.029   39.094   15.385   38.123   10.160 0.9710808 18.43690 
1 1 1   12    1    7 o   70.329   5.9029  4065.85  666.534  4162.83  1027.59  3995.42  875.755   70.463   9.2203   69.314   7.9399 1.149803 12.16780 
1 1 1   12    1    8 o   70.462   6.1092  4087.91  690.678  3879.10  1058.73  4242.61  911.297   67.740   9.9404   71.395   8.0151 -3.654892 12.76918 
1 1 1   12    1    9 o  121.413   5.8151 12045.92  1144.14 11740.04  1434.34 12581.02  1897.12  119.315   7.4556  122.839   9.6067 -3.523636 12.16041 
1 1 1   12    1   10 o  251.647   10.923 52760.98  4454.58 52490.95  6344.16 53023.57  6256.21  246.775   15.949  248.325   15.626 -1.549896 22.32857 
1 1 1   12    1   11 o  194.951   13.189 32012.81  4142.28 32012.81  4142.28   0.0000   0.0000  194.951   13.189  ?   ?  0.000000 13.18924 
1 1 1   12    1   13 o   74.176   9.0140  4611.92  1061.25   0.0000   0.0000  4611.92  1061.25  ?   ?    74.176   9.0140 0.000000 9.014013 
1 1 1   12    1   14 o   75.707   10.972  4899.19  1306.89  4899.19  1306.89   0.0000   0.0000   75.707   10.972  ?   ?  0.000000 10.97223 
1 1 1   12    1   15 o  118.706   11.050 11935.75  2101.31 11935.75  2101.31   0.0000   0.0000  118.706   11.050  ?   ?  0.000000 11.05044 
1 1 1   12    1   16 o  116.029   9.8676 11406.60  1837.77 11703.52  2125.61 10527.58  3657.31  116.713   11.383  102.606   22.606 14.10686 25.30991 
1 1 1   12    1   17 o   85.641   6.9141  6085.77  951.385  5614.56  1672.55  6311.16  1156.76   79.731   13.422   86.773   8.3286 -7.041832 15.79574 
1 1 1   12    1   18 o  141.806   5.8853 16491.71  1352.44 17188.89  1865.72 15719.71  1963.29  143.819   8.0374  137.137   8.8821 6.681976 11.97878 
1 1 1   12    2    0 o   70.738   8.2135  4158.35  924.016  4501.83  1687.78  4011.33  1104.19   71.831   14.984   69.001   10.181 2.830132 18.11549 
1 1 1   12    2    1 o   29.850   10.373  664.955  614.063  592.125  1362.61  683.515  687.872   36.919   14.854   30.800   10.956 6.118389 18.45766 
1 1 1   12    2    2 f   70.103   7.5906  4071.43  848.544  4395.64  1502.14  3919.49  1028.33   71.352   13.485   68.331   9.5475 3.021118 16.52295 
1 1 1   12    2    3 o   73.991   9.7710  4591.74  1142.92   0.0000   0.0000  4591.74  1142.92  ?   ?    73.991   9.7710 0.000000 9.771002 
1 1 1   12    2    4 o  183.823   8.8902 27806.21  2648.31 27159.47  3878.09 28371.36  3625.23  179.469   13.432  184.062   12.223 -4.592133 18.16106 
1 1 1   12    2    5 o  103.396   7.9111  8820.96  1315.49  7217.37  2211.73  9698.80  1636.41   91.092   15.541  108.050   9.4405 -16.95822 18.18330 
1 1 1   12    2    6 o   46.201   10.044  1832.22  730.570  1381.07  1401.16  2000.66  856.159   43.244   15.608   48.125   11.190 -4.881634 19.20503 
1 1 1   12    2    7 o   39.986   9.8234  1375.66  631.961  2026.92  1298.44  1173.49  723.427   48.615   14.991   37.267   11.128 11.34787 18.67001 
1 1 1   12    2    8 o  155.281   8.1815 19914.79  2051.50 18798.31  3018.39 20873.35  2796.78  148.920   12.626  157.792   11.006 -8.872330 16.75003 
1 1 1   12    2    9 o   50.032   9.6100  2140.62  750.834  1910.45  1322.89  2250.00  911.955   47.442   15.202   50.936   11.340 -3.494675 18.96540 
1 1 1   12    2   10 f  149.968   6.7863 18408.74  1649.26 17989.74  2739.58 18646.91  2065.49  146.406   11.643  150.272   8.5168 -3.865860 14.42567 
1 1 1   12    2   11 o   41.061   12.136  1430.81  863.693   0.0000   0.0000  1430.81  863.693  ?   ?    41.061   12.136 0.000000 12.13567 
1 1 1   12    2   12 o  128.158   11.544 13803.52  2371.71 13803.52  2371.71   0.0000   0.0000  128.158   11.544  ?   ?  0.000000 11.54371 
1 1 1   12    2   14 o   84.202   22.005  6803.72  3035.96   0.0000   0.0000  6803.72  3035.96  ?   ?    84.202   22.005 0.000000 22.00492 
1 1 1   12    2   15 o  147.055   8.0405 17960.78  1908.84 17960.78  1908.84   0.0000   0.0000  147.055   8.0405  ?   ?  0.000000 8.040483 
1 1 1   12    2   16 o   86.603   5.7404  6187.96  801.053  5869.10  1058.99  6614.41  1224.71   83.662   7.9047   88.575   8.6424 -4.913017 11.71221 
1 1 1   12    2   17 o   16.488   7.4825 -244.1785  433.722 -421.7380  741.659 -151.8943  534.682   21.377   9.7334   19.452   8.6033 1.924906 12.99056 
1 1 1   12    3    0 o   31.162   8.1680  825.909  417.489  698.331  570.753  972.720  612.267   29.910   10.010   34.119   10.249 -4.208752 14.32612 
1 1 1   12    3    1 o  234.326   8.7124 45149.03  3308.36 44272.18  5785.25 45575.12  4032.85  227.826   15.767  234.605   10.608 -6.778259 19.00293 
1 1 1   12    3    2 o  172.645   9.1722 24615.43  2556.95   0.0000   0.0000 24615.43  2556.95  ?   ?   172.645   9.1722 0.000000 9.172193 
1 1 1   12    3    3 o  145.276   7.9844 17367.62  1872.50 16669.62  2807.84 17926.66  2512.88  140.788   12.435  146.741   10.640 -5.953766 16.36534 
1 1 1   12    3    4 o   97.005   9.3315  7826.72  1448.80   0.0000   0.0000  7826.72  1448.80  ?   ?    97.005   9.3315 0.000000 9.331476 
1 1 1   12    3    5 o  226.671   8.3108 42243.17  3052.79 39190.39  5196.26 43852.22  3772.49  214.365   15.054  230.147   10.115 -15.78123 18.13633 
1 1 1   12    3    6 o  138.233   5.6497 15595.71  1265.59 15538.74  1777.36 15654.30  1802.53  137.252   8.0260  137.737   8.1114 -0.4848938 11.41103 
1 1 1   12    3    7 o   49.602   6.7241  2051.19  526.555  2035.99  739.640  2066.80  749.787   48.754   9.7029   49.117   9.7640 -0.3625298 13.76522 
1 1 1   12    3    8 o   48.547   7.4363  1979.39  566.396  1862.15  763.065  2123.24  845.231   46.426   10.401   49.541   10.830 -3.114506 15.01562 
1 1 1   12    3    9 o   70.220   6.2958  4064.29  708.805  3849.93  981.313  4298.12  1024.91   67.675   9.1853   71.609   9.0331 -3.933846 12.88275 
1 1 1   12    3   10 o  164.044   9.3551 22267.63  2476.61 24635.06  3248.17 18980.09  3827.67  171.560   11.754  148.346   16.185 23.21471 20.00275 
1 1 1   12    3   12 f   87.000   9.9795  6366.56  1381.52  6651.19  1564.88  5361.02  2941.28   88.555   11.152   75.457   22.417 13.09803 25.03814 
1 1 1   12    3   13 o  135.854   6.8361 15207.56  1500.19 16186.74  2428.30 14603.15  1907.82  138.426   10.913  132.336   8.9487 6.090057 14.11327 
1 1 1   12    3   14 o   81.847   8.4652  5604.70  1106.56   0.0000   0.0000  5604.70  1106.56  ?   ?    81.847   8.4652 0.000000 8.465184 
1 1 1   12    3   15 o   99.328   22.937  9960.92  3617.36   0.0000   0.0000  9960.92  3617.36  ?   ?    99.328   22.937 0.000000 22.93659 
1 1 1   12    3   16 o   54.367   10.104  2563.92  857.430  2563.92  857.430   0.0000   0.0000   54.367   10.104  ?   ?  0.000000 10.10410 
1 1 1   12    3   17 o   83.059   6.9886  5726.49  931.925  7046.00  1476.95  4853.63  1201.25   91.059   10.183   75.432   10.079 15.62656 14.32779 
1 1 1   12    4    0 o  227.509   10.154 42795.65  3743.46 42042.92  5207.44 43600.63  5385.12  222.783   14.503  226.729   14.737 -3.946030 20.67621 
1 1 1   12    4    1 o   66.593   7.9085  3687.10  836.766  3916.92  1006.07  3171.34  1507.16   68.340   9.3280   60.035   15.413 8.305153 18.01567 
1 1 1   12    4    2 o   90.491   6.0597  6713.48  883.485  6612.68  1361.50  6786.79  1161.15   89.030   9.5881   90.599   7.9906 -1.569679 12.48123 
1 1 1   12    4    3 o  155.870   11.186 20288.79  2806.69   0.0000   0.0000 20288.79  2806.69  ?   ?   155.870   11.186 0.000000 11.18598 
1 1 1   12    4    4 o  124.395   7.6853 12744.98  1541.67 12668.09  1984.80 12861.93  2447.77  123.325   10.018  123.392   12.410 -0.6710052E-01 15.94860 
1 1 1   12    4    5 o  240.468   10.977 48157.17  4277.39 50332.33  5924.49 45788.81  6182.01  242.490   15.152  229.935   16.705 12.55511 22.55329 
1 1 1   12    4    6 o   76.587   8.5492  4895.00  1042.94  5770.10  1238.52  2761.69  1933.75   82.998   9.3724   56.423   18.406 26.57507 20.65481 
1 1 1   12    4    7 o  136.698   8.6680 15494.25  1910.22 17780.90  2458.32 12009.51  3034.75  145.729   10.480  116.790   16.494 28.93858 19.54135 
1 1 1   12    4    8 o  213.077   10.121 37718.31  3494.61 36300.39  4658.40 39543.29  5284.94  206.307   14.017  214.338   15.316 -8.031525 20.76207 
1 1 1   12    4    9 o  199.790   10.292 33158.88  3320.95 35178.36  4392.80 30465.13  5073.44  204.108   13.354  187.643   16.865 16.46460 21.51176 
1 1 1   12    4   10 o   24.375   10.447 -18.2668  737.679 -540.4944  1258.59  255.016  910.459   28.722   12.917   29.153   11.988 -0.4309883 17.62243 
1 1 1   12    4   11 o   88.181   9.8202  6520.49  1379.47   0.0000   0.0000  6520.49  1379.47  ?   ?    88.181   9.8202 0.000000 9.820208 
1 1 1   12    4   12 o   63.292   9.3871  3398.56  933.619  3398.56  933.619   0.0000   0.0000   63.292   9.3871  ?   ?  0.000000 9.387150 
1 1 1   12    4   13 o   39.543   13.377  1270.51  1019.44  1359.42  1090.59  655.052  2869.43   40.827   13.836   48.395   20.670 -7.568447 24.87320 
1 1 1   12    4   14 o  133.589   10.320 15100.34  2216.71   0.0000   0.0000 15100.34  2216.71  ?   ?   133.589   10.320 0.000000 10.31959 
1 1 1   12    4   15 o   30.338   10.698  706.085  654.507   0.0000   0.0000  706.085  654.507  ?   ?    30.338   10.698 0.000000 10.69827 
1 1 1   12    5    0 o   70.700   13.652  4332.17  1507.44   0.0000   0.0000  4332.17  1507.44  ?   ?    70.700   13.652 0.000000 13.65167 
1 1 1   12    5    1 o  144.701   8.0309 17243.52  1875.78 17028.43  2486.71 17527.48  2857.22  142.863   10.821  144.339   12.334 -1.476227 16.40808 
1 1 1   12    5    2 o   49.735   16.835  2024.64  1614.54   0.0000   0.0000  2024.64  1614.54  ?   ?    49.735   16.835 0.000000 16.83474 
1 1 1   12    5    3 o  173.347   8.9592 24849.33  2508.16 27295.90  3418.83 21997.84  3690.91  180.412   11.758  160.553   14.337 19.85938 18.54172 
1 1 1   12    5    4 o  121.975   13.294 12687.57  2585.21   0.0000   0.0000 12687.57  2585.21  ?   ?   121.975   13.294 0.000000 13.29410 
1 1 1   12    5    5 o  173.666   14.045 25794.31  3918.79   0.0000   0.0000 25794.31  3918.79  ?   ?   173.666   14.045 0.000000 14.04476 
1 1 1   12    5    6 o  122.980   6.2355 12410.09  1238.62 11942.76  1997.71 12701.93  1578.69  119.299   10.438  123.957   7.9002 -4.657799 13.09096 
1 1 1   12    5    7 o  145.840   6.1620 17396.97  1456.32 16450.93  1990.59 18486.47  2136.19  140.890   8.7620  149.342   8.8665 -8.452469 12.46544 
1 1 1   12    5    8 o   27.382   11.218  237.069  793.609  276.999  832.724 -158.2457  2620.15   28.275   11.526   44.140   19.299 -15.86470 22.47899 
1 1 1   12    5    9 o   88.579   10.913  6605.30  1533.31   0.0000   0.0000  6605.30  1533.31  ?   ?    88.579   10.913 0.000000 10.91255 
1 1 1   12    5   10 o  102.816   10.295  8859.26  1692.29   0.0000   0.0000  8859.26  1692.29  ?   ?   102.816   10.295 0.000000 10.29509 
1 1 1   12    5   11 o  113.494   7.6365 10662.70  1396.33  9954.16  2184.11 11152.48  1815.89  107.622   12.773  115.304   9.8116 -7.681015 16.10605 
1 1 1   12    5   12 o   94.163   7.2358  7343.65  1095.69  7183.93  1726.25  7451.41  1417.92   91.465   11.931   94.159   9.4189 -2.693565 15.20046 
1 1 1   12    5   13 o  114.892   11.127 11242.61  2045.64 11242.61  2045.64   0.0000   0.0000  114.892   11.127  ?   ?  0.000000 11.12652 
1 1 1   12    5   14 o   48.420   7.6334  1992.05  579.123  2103.79  860.161  1899.40  783.240   48.743   11.134   46.409   10.641 2.333755 15.40122 
1 1 1   12    5   15 o  102.955   5.9527  8736.19  988.920  9022.58  1353.89  8408.65  1447.93  103.897   8.1054   99.905   9.0413 3.991524 12.14263 
1 1 1   12    5   16 o  140.176   27.968 20922.13  6130.52   0.0000   0.0000 20922.13  6130.52  ?   ?   140.176   27.968 0.000000 27.96817 
1 1 1   12    6    0 o   65.618   7.4651  3575.53  779.671  3286.29  887.203  4556.44  1633.86   62.518   9.0180   72.187   14.471 -9.669209 17.05071 
1 1 1   12    6    1 o   77.156   7.4396  4927.88  918.662  5128.25  1047.62  4260.99  1911.22   78.508   8.3632   68.939   17.172 9.568741 19.10012 
1 1 1   12    6    2 o  213.133   8.2769 37405.27  2858.73 38290.36  5098.79 36999.48  3452.40  211.380   14.982  211.154   10.089 0.2263336 18.06254 
1 1 1   12    6    3 o  159.737   6.1692 20870.93  1596.96 21255.21  2299.08 20512.66  2219.88  160.160   8.8932  157.390   8.7379 2.770233 12.46755 
1 1 1   12    6    4 o   33.852   11.768  876.885  790.398   0.0000   0.0000  876.885  790.398  ?   ?    33.852   11.768 0.000000 11.76831 
1 1 1   12    6    5 o  116.585   6.3135 11159.39  1188.35 11259.99  1908.04 11095.64  1518.92  115.881   10.267  115.748   8.1498 0.1330185 13.10834 
1 1 1   12    6    6 f  160.087   6.0300 20950.15  1564.33 20542.63  2168.72 21392.14  2258.61  157.612   8.5227  160.779   8.7011 -3.166840 12.17972 
1 1 1   12    6    7 o  130.733   6.9899 14034.43  1475.49 13925.18  2317.39 14108.92  1913.47  128.896   11.206  130.482   9.1064 -1.586304 14.43947 
1 1 1   12    6    8 o  128.392   8.0351 13589.53  1663.39 13109.14  2378.61 14049.30  2327.01  124.827   11.903  129.531   11.196 -4.703392 16.34096 
1 1 1   12    6   10 o  185.375   9.1687 28537.42  2754.33 26614.96  4018.97 30240.07  3782.23  175.560   14.249  188.552   12.448 -12.99220 18.92106 
1 1 1   12    6   11 o  151.142   7.9407 18935.09  1938.09 20727.20  2909.33 17505.30  2598.65  156.223   11.574  143.691   11.250 12.53149 16.14063 
1 1 1   12    6   12 o  132.240   7.1720 14456.64  1531.21 14164.16  2489.24 14634.67  1942.12  128.585   12.088  132.254   9.1174 -3.668884 15.14071 
1 1 1   12    6   13 o   54.711   8.9357  2567.27  764.895  2333.69  1460.07  2655.63  897.981   50.647   15.943   55.162   10.428 -4.515018 19.05025 
1 1 1   12    6   14 o   96.502   11.925  8103.47  1825.27  8368.04  1990.53  6705.63  4575.37   97.525   12.912   77.391   28.163 20.13369 30.98216 
1 1 1   12    6   15 o  113.499   29.601 14401.50  5500.97   0.0000   0.0000 14401.50  5500.97  ?   ?   113.499   29.601 0.000000 29.60067 
1 1 1   12    7    0 o  142.573   5.8445 16609.43  1350.32 16525.92  1920.61 16691.06  1898.87  141.340   8.4235  142.095   8.2822 -0.7549591 11.81315 
1 1 1   12    7    1 o  160.796   8.8596 21429.02  2299.67 21684.82  3655.53 21261.48  2958.42  158.935   14.348  158.925   11.566 0.9445190E-02 18.42937 
1 1 1   12    7    2 o  245.739   9.1717 50014.98  3652.42 53934.67  6543.28 48240.93  4402.04  249.000   16.306  239.984   11.319 9.015594 19.84962 
1 1 1   12    7    3 o  142.255   7.0201 16610.29  1618.34 19944.70  3240.34 15502.17  1867.99  152.921   13.205  136.783   8.4689 16.13824 15.68766 
1 1 1   12    7    4 o   65.904   10.095  3686.86  1043.84  2514.14  2018.41  4115.03  1219.60   54.698   18.818   69.356   11.236 -14.65821 21.91685 
1 1 1   12    7    5 o   53.059   11.707  2439.97  979.577   0.0000   0.0000  2439.97  979.577  ?   ?    53.059   11.707 0.000000 11.70650 
1 1 1   12    7    6 o  202.692   9.9253 33993.42  3260.16 32206.72  4830.84 35487.71  4417.90  193.903   15.503  204.993   13.372 -11.08946 20.47380 
1 1 1   12    7    7 o  145.947   9.6496 17676.18  2269.34 13070.36  3656.99 20560.51  2893.96  121.123   19.277  156.708   11.476 -35.58539 22.43439 
1 1 1   12    7    8 o  106.082   11.221  9495.53  1899.63   0.0000   0.0000  9495.53  1899.63  ?   ?   106.082   11.221 0.000000 11.22057 
1 1 1   12    7    9 o  196.723   8.1020 31984.52  2582.87 31810.71  3003.92 32477.46  5058.73  195.480   9.4826  191.944   16.421 3.536392 18.96272 
1 1 1   12    7   10 o  142.577   6.3155 16686.04  1459.20 16949.23  1968.48 16365.02  2174.04  142.698   8.5519  139.698   9.6627 3.000015 12.90358 
1 1 1   12    7   11 o   61.991   15.427  3488.36  1543.53  3231.87  1661.88  5099.25  4164.84   59.423   16.612   72.393   26.785 -12.97036 31.51776 
1 1 1   12    7   12 o   61.343   15.322  3478.11  1518.58  3443.90  1640.68  3682.65  4011.52   60.674   16.327   63.772   25.547 -3.097534 30.31925 
1 1 1   12    7   13 o   75.337   28.112  6385.39  4607.12   0.0000   0.0000  6385.39  4607.12  ?   ?    75.337   28.112 0.000000 28.11179 
1 1 1   12    7   14 o   23.548   10.182 -40.9711  712.769 -485.1633  1447.64  101.172  818.910   30.809   13.855   26.305   11.131 4.504093 17.77230 
1 1 1   12    8    0 o  213.268   15.812 39449.00  5425.78 39449.00  5425.78   0.0000   0.0000  213.268   15.812  ?   ?  0.000000 15.81191 
1 1 1   12    8    1 f   56.808   10.805  2776.09  958.340  2577.27  2468.47  2811.38  1039.91   56.662   20.676   56.948   11.661 -0.2852707 23.73766 
1 1 1   12    8    2 o   45.149   13.204  1761.05  1027.23  2664.66  2463.33  1570.84  1130.19   57.302   20.693   43.388   14.067 13.91339 25.02176 
1 1 1   12    8    3 o  186.392   9.6347 28830.80  2900.23 29157.79  4465.52 28592.25  3814.16  184.356   15.079  183.928   12.878 0.4278412 19.82973 
1 1 1   12    8    4 o  137.338   8.5610 15584.40  1895.86 16224.47  3043.92 15178.74  2423.28  138.070   13.789  134.608   11.211 3.461960 17.77115 
1 1 1   12    8    5 o  135.983   8.0767 15243.07  1771.81 14687.56  2479.47 15822.74  2532.82  132.245   11.690  137.379   11.482 -5.133316 16.38600 
1 1 1   12    8    6 o  152.841   7.2893 19157.24  1805.42 14581.31  2791.75 22446.71  2367.01  130.923   13.345  164.734   8.8997 -33.81107 16.04036 
1 1 1   12    8    7 o  149.984   6.7442 18450.96  1639.18 17774.68  2237.34 19234.61  2408.41  146.052   9.5047  151.805   9.8432 -5.753052 13.68309 
1 1 1   12    8    8 o   71.625   12.604  4476.90  1409.58  4557.13  1513.89  3954.21  3864.26   71.934   13.482   67.066   25.585 4.867615 28.92024 
1 1 1   12    8    9 f   61.432   14.650  3390.30  1437.92  3552.00  1540.63  2297.40  4005.31   62.691   15.299   60.326   25.007 2.364799 29.31551 
1 1 1   12    8   10 o   87.540   13.646  6740.78  1872.68  6740.78  1872.68   0.0000   0.0000   87.540   13.646  ?   ?  0.000000 13.64576 
1 1 1   12    8   11 o  117.161   6.3644 11354.42  1203.82 11531.06  1662.08 11159.50  1745.92  116.980   8.8328  114.740   9.4745 2.239845 12.95315 
1 1 1   12    8   12 o  124.078   8.3033 12918.95  1659.93 13753.88  2663.58 12388.79  2122.48  124.739   13.386  119.930   11.045 4.809235 17.35448 
1 1 1   12    8   13 o  110.496   8.6174 10239.33  1530.84  9276.23  2519.70 10802.82  1927.33  101.205   15.887  112.506   10.700 -11.30085 19.15401 
1 1 1   12    9    1 o   48.283   14.811  1996.02  1269.36  1996.02  1269.36   0.0000   0.0000   48.283   14.811  ?   ?  0.000000 14.81124 
1 1 1   12    9    2 o   19.961   9.4866 -1019.8720  834.589 -617.1925  1281.99 -1316.0649  1099.49   28.625   12.940   22.944   10.900 5.681379 16.91847 
1 1 1   12    9    3 o  210.969   14.897 37937.89  5060.20 37937.89  5060.20   0.0000   0.0000  210.969   14.897  ?   ?  0.000000 14.89683 
1 1 1   12    9    4 o  223.798   10.559 41606.45  3829.53 29666.94  4794.40 62649.49  6364.95  185.398   16.118  271.325   14.529 -85.92729 21.69975 
1 1 1   12    9    5 o  241.283   12.513 49183.45  4875.68 54405.37  6438.00 42160.36  7466.20  250.668   15.931  214.716   21.758 35.95265 26.96704 
1 1 1   12    9    6 o   92.537   11.123  7289.13  1634.58  7437.71  1822.79  6679.09  3693.51   92.958   12.410   81.842   25.291 11.11552 28.17210 
1 1 1   12    9    7 o   42.008   14.596  1426.38  1215.75  1426.38  1215.75   0.0000   0.0000   42.008   14.596  ?   ?  0.000000 14.59579 
1 1 1   12    9    8 o   86.776   7.0818  6241.46  987.171  6462.34  1360.75  5996.07  1434.29   87.446   9.7694   83.809   10.813 3.636703 14.57251 
1 1 1   12    9    9 o   41.999   10.687  1546.34  729.133  1495.08  1125.16  1583.44  957.349   42.088   14.055   42.556   12.823 -0.4676628 19.02524 
1 1 1   12    9   10 o   83.715   9.4106  5977.14  1254.54  7041.17  2456.88  5601.87  1459.09   85.643   18.260   80.009   11.591 5.634346 21.62851 
1 1 1   12    9   11 o  141.153   8.6257 16740.44  1963.60 18066.80  3149.16 15896.75  2511.63  142.849   13.775  135.659   11.534 7.190109 17.96604 
1 1 1   12    9   12 o  103.103   9.6387  9003.22  1591.77  8905.12  2933.41  9044.16  1895.03   96.624   19.408  102.354   11.632 -5.730232 22.62648 
1 1 1   12   10    0 o  113.378   22.454 11828.41  3979.56   0.0000   0.0000 11828.41  3979.56  ?   ?   113.378   22.454 0.000000 22.45393 
1 1 1   12   10    1 o  179.069   9.9636 26629.41  2879.84 19051.30  3494.33 42675.33  5084.71  149.223   14.639  224.251   14.063 -75.02783 20.29921 
1 1 1   12   10    3 f  181.119   13.720 28054.08  3997.17 28054.08  3997.17   0.0000   0.0000  181.119   13.720  ?   ?  0.000000 13.72050 
1 1 1   12   10    4 o  264.161   8.2383 57713.09  3526.64 58866.13  4948.55 56523.11  5027.23  264.202   11.558  258.495   12.001 5.706879 16.66182 
1 1 1   12   10    5 o  101.809   6.8150  8565.15  1117.87  8688.27  1543.81  8429.45  1620.80  101.632   9.4832   99.826   10.161 1.805946 13.89864 
1 1 1   12   10    6 o  140.365   6.7384 16203.55  1532.75 15488.92  2095.97 17025.01  2247.19  135.910   9.5778  142.409   9.7971 -6.499191 13.70097 
1 1 1   12   10    7 o   37.675   12.321  1183.28  866.352  1149.65  1226.84  1216.73  1223.58   39.487   14.551   40.060   14.566 -0.5733070 20.58891 
1 1 1   12   10    8 o  133.599   7.0729 14806.05  1525.83 15367.24  2139.37 14225.04  2176.82  134.656   9.8728  129.166   10.490 5.490219 14.40551 
1 1 1   12   10    9 o  126.094   7.0175 13227.63  1428.26 13793.24  2006.34 12646.51  2033.66  127.219   9.8075  121.393   10.439 5.825806 14.32367 
1 1 1   12   10   10 o  111.267   9.1150 10446.58  1629.10  9581.94  2795.90 10891.04  2004.55  101.294   17.676  112.547   11.137 -11.25336 20.89163 
1 1 1   12   10   11 o  182.049   9.0870 27760.90  2680.80 37660.00  4267.14 21306.24  3445.69  208.519   12.688  155.739   13.796 52.78020 18.74332 
1 1 1   12   11    0 o   89.739   10.530  6809.35  1502.24  5423.33  3533.44  7115.15  1659.71   75.249   24.897   91.416   11.455 -16.16782 27.40540 
1 1 1   12   11    1 o   32.955   14.145   58.860  1355.86   0.0000   0.0000   58.860  1355.86  ?   ?    32.955   14.145 0.000000 14.14525 
1 1 1   12   11    2 o  111.293   11.487 10561.14  2041.83 10937.98  2332.89  9327.25  4221.34  112.496   13.038   95.106   26.436 17.39063 29.47659 
1 1 1   12   11    3 f  163.455   10.951 22604.04  2883.92 22604.04  2883.92   0.0000   0.0000  163.455   10.951  ?   ?  0.000000 10.95086 
1 1 1   12   11    4 o  153.004   7.9013 19407.27  1952.41 18572.75  2494.11 20727.96  3137.59  148.429   10.435  155.520   12.557 -7.091415 16.32691 
1 1 1   12   11    5 o   82.683   10.612  5839.60  1389.06  3933.48  2863.11  6426.36  1588.53   64.748   22.404   86.362   11.648 -21.61419 25.25119 
1 1 1   12   11    6 o  102.076   15.091  9358.80  2421.13  9756.21  2942.02  8524.90  4261.67  101.887   18.500   88.038   27.161 13.84882 32.86254 
1 1 1   12   11    7 o   91.071   20.452  8266.72  2944.58  8266.72  2944.58   0.0000   0.0000   91.071   20.452  ?   ?  0.000000 20.45232 
1 1 1   12   11    8 o   50.502   15.470  2342.05  1385.39   0.0000   0.0000  2342.05  1385.39  ?   ?    50.502   15.470 0.000000 15.47026 
1 1 1   12   11    9 o   23.973   11.555 -1867.7290  1337.60   0.0000   0.0000 -1867.7290  1337.60  ?   ?    23.973   11.555 0.000000 11.55548 
1 1 1   12   11   10 o  121.827   9.7845 12584.16  1915.41 14216.95  3506.54 11889.80  2286.70  123.427   18.066  116.955   12.247 6.471230 21.82585 
1 1 1   12   12    0 o  143.807   7.1534 17035.92  1667.04 17177.86  2363.66 16895.44  2351.49  142.834   10.280  141.630   10.316 1.203323 14.56419 
1 1 1   12   12    1 o  167.164   10.686 23569.04  2879.61 20682.21  4927.93 25065.88  3548.47  148.550   21.061  170.893   12.909 -22.34305 24.70181 
1 1 1   12   12    2 o   37.490   15.681  439.722  1595.35   0.0000   0.0000  439.722  1595.35  ?   ?    37.490   15.681 0.000000 15.68112 
1 1 1   12   12    3 o   94.780   13.967  7931.16  2080.90   0.0000   0.0000  7931.16  2080.90  ?   ?    94.780   13.967 0.000000 13.96669 
1 1 1   12   12    4 o   98.742   21.547  9680.56  3350.89  9680.56  3350.89   0.0000   0.0000   98.742   21.547  ?   ?  0.000000 21.54667 
1 1 1   12   12    5 f  100.978   11.983  8925.23  1922.56   0.0000   0.0000  8925.23  1922.56  ?   ?   100.978   11.983 0.000000 11.98280 
1 1 1   12   12    6 o   44.259   15.717  1652.81  1415.09   0.0000   0.0000  1652.81  1415.09  ?   ?    44.259   15.717 0.000000 15.71742 
1 1 1   12   12    7 o  114.789   7.4583 10967.73  1379.86 10248.91  1818.16 11944.16  2119.06  109.609   10.359  117.891   11.228 -8.282257 15.27616 
1 1 1   12   12    8 o  179.277   8.6380 26850.61  2509.55 34707.18  4234.26 22596.54  3115.75  199.550   13.168  161.884   11.962 37.66582 17.78978 
1 1 1   12   13    0 o   48.444   15.839  2069.36  1431.75  2358.82  3255.74  1999.96  1594.18   56.711   22.911   48.291   16.717 8.420258 28.36134 
1 1 1   12   13    1 o  122.291   11.594 12913.76  2270.18 13909.46  4988.94 12653.75  2549.42  112.112   27.636  119.869   13.351 -7.757538 30.69225 
1 1 1   12   13    2 o   46.045   13.513  1911.69  1074.20  1857.93  1459.17  1975.28  1587.17   46.206   15.994   47.574   16.669 -1.367344 23.10090 
1 1 1   12   13    3 o  100.070   14.039  9000.16  2214.02   0.0000   0.0000  9000.16  2214.02  ?   ?   100.070   14.039 0.000000 14.03917 
1 1 1   12   13    4 o   76.048   13.901  5210.63  1650.03   0.0000   0.0000  5210.63  1650.03  ?   ?    76.048   13.901 0.000000 13.90137 
1 1 1   12   13    5 o   55.313   15.322  2808.94  1420.66  2808.94  1420.66   0.0000   0.0000   55.313   15.322  ?   ?  0.000000 15.32234 
1 1 1   12   13    6 o  108.009   13.735 10312.67  2349.73 10312.67  2349.73   0.0000   0.0000  108.009   13.735  ?   ?  0.000000 13.73528 
1 1 1   12   14    0 o   59.742   16.122  3342.11  1596.93  3499.62  1724.93  2397.40  4224.43   60.846   16.894   59.101   25.157 1.744770 30.30302 
1 1 1   12   14    1 o   61.566   17.245  3572.96  1789.06  3684.60  1959.54  3013.81  4385.41   62.193   18.250   62.259   26.016 -0.6544113E-01 31.77943 
1 1 1   12   14    2 f   43.312   17.401  1115.61  1866.82  1413.51  1999.18 -913.1851  5217.17   45.930   18.153   54.575   25.204 -8.644291 31.06075 
1 1 1   12   14    3 o   96.442   33.157 11746.42  6265.78   0.0000   0.0000 11746.42  6265.78  ?   ?    96.442   33.157 0.000000 33.15659 
1 1 1   12   15    0 o   75.052   17.556  5298.14  2097.23 38555.98  7122.03  2140.42  2194.54  198.126   22.586   51.369   19.356 146.7573 29.74518 
1 1 1   13  -15    0 o   12.189   5.9277 -642.9507  372.354 -426.6855  464.821 -1030.2920  622.071   15.770   7.3643   15.846   7.6958 -0.7641792E-01 10.65166 
1 1 1   13  -15    1 o   14.370   7.1138 -1387.8800  616.795   0.0000   0.0000 -1387.8800  616.795  ?   ?    14.370   7.1138 0.000000 7.113833 
1 1 1   13  -15    2 o   20.449   7.7892  249.684  357.806  422.630  440.246 -86.8567  614.128   24.274   8.7509   21.422   9.3553 2.851439 12.81016 
1 1 1   13  -15    3 o  112.265   7.3210 10492.03  1324.61 11922.70  1740.10  8520.71  2042.61  118.861   9.1032   98.230   13.163 20.63074 16.00387 
1 1 1   13  -15    4 o   89.873   6.8854  6712.00  995.161  7199.02  1244.16  5846.97  1658.12   92.550   8.3866   81.289   13.027 11.26154 15.49326 
1 1 1   13  -15    5 o   27.360   8.1911  631.263  391.576  717.829  412.944 -140.8280  1233.25   29.004   8.3401   30.051   13.187 -1.046314 15.60291 
1 1 1   13  -14    0 o  108.303   9.4397 10034.63  1640.18   0.0000   0.0000 10034.63  1640.18  ?   ?   108.303   9.4397 0.000000 9.439742 
1 1 1   13  -14    1 o  135.238   10.321 15737.09  2244.91   0.0000   0.0000 15737.09  2244.91  ?   ?   135.238   10.321 0.000000 10.32131 
1 1 1   13  -14    2 o  121.158   7.5071 12285.11  1466.69   0.0000   0.0000 12285.11  1466.69  ?   ?   121.158   7.5071 0.000000 7.507086 
1 1 1   13  -14    3 o  196.485   9.1237 32605.73  2905.08 32312.52  4017.73 32926.98  4205.51  191.266   13.040  192.426   13.574 -1.159836 18.82257 
1 1 1   13  -14    4 o  111.058   5.4362 10140.61  978.356  9898.00  1144.17 10800.42  1886.92  109.204   6.4947  112.000   10.520 -2.796257 12.36293 
1 1 1   13  -14    6 o   79.007   23.642  6603.86  3262.55  6603.86  3262.55   0.0000   0.0000   79.007   23.642  ?   ?  0.000000 23.64157 
1 1 1   13  -13    0 o   54.530   9.1164  2551.36  777.147   0.0000   0.0000  2551.36  777.147  ?   ?    54.530   9.1164 0.000000 9.116367 
1 1 1   13  -13    1 f   80.039   8.6642  5400.76  1105.85   0.0000   0.0000  5400.76  1105.85  ?   ?    80.039   8.6642 0.000000 8.664170 
1 1 1   13  -13    2 o  142.141   6.0537 16601.88  1394.42 16832.09  2341.38 16475.35  1735.84  140.934   10.324  140.829   7.6346 0.1050720 12.83998 
1 1 1   13  -13    3 o   21.922   7.5504  364.091  324.990  243.843  341.765  1499.57  1050.22   20.121   7.6249   41.845   13.559 -21.72419 15.55610 
1 1 1   13  -13    4 o   62.482   6.2256  3240.40  621.976  2953.16  1017.25  3411.90  786.018   58.127   11.205   63.721   7.7730 -5.593781 13.63751 
1 1 1   13  -13    6 o   77.133   9.4371  5062.50  1155.00   0.0000   0.0000  5062.50  1155.00  ?   ?    77.133   9.4371 0.000000 9.437097 
1 1 1   13  -12    1 o   87.545   5.4247  6300.73  765.810  6265.67  881.464  6408.67  1546.55   87.087   6.2882   86.282   11.335 0.8046875 12.96247 
1 1 1   13  -12    2 o   70.315   6.4733  4099.27  729.328  3723.32  853.310  5118.39  1404.95   66.558   8.0768   76.890   11.640 -10.33191 14.16736 
1 1 1   13  -12    3 o   69.360   7.3413  4013.31  812.616  3906.53  1064.86  4162.21  1257.42   67.601   10.024   69.241   11.618 -1.639549 15.34458 
1 1 1   13  -12    4 o   58.376   6.1593  2826.52  573.869  2419.43  887.337  3119.22  752.400   52.745   10.746   60.955   7.7956 -8.210026 13.27596 
1 1 1   13  -12    6 o   98.229   9.3739  8106.60  1474.06   0.0000   0.0000  8106.60  1474.06  ?   ?    98.229   9.3739 0.000000 9.373933 
1 1 1   13  -11    0 o   85.668   9.5250  6181.45  1299.95  6181.45  1299.95   0.0000   0.0000   85.668   9.5250  ?   ?  0.000000 9.525042 
1 1 1   13  -11    1 o   26.246   8.2072  565.751  387.647   0.0000   0.0000  565.751  387.647  ?   ?    26.246   8.2072 0.000000 8.207213 
1 1 1   13  -11    2 o   65.283   10.250  3637.22  1048.67   0.0000   0.0000  3637.22  1048.67  ?   ?    65.283   10.250 0.000000 10.25015 
1 1 1   13  -11    4 o  110.194   4.8970  9910.19  874.473 10791.16  1451.09  9407.79  1095.81  114.074   7.8983  106.920   6.3530 7.154167 10.13621 
1 1 1   13  -11    6 o  116.455   12.632 11663.98  2345.72 11663.98  2345.72   0.0000   0.0000  116.455   12.632  ?   ?  0.000000 12.63223 
1 1 1   13  -10    0 o   95.557   5.7980  7485.23  893.580 10840.71  1426.97  5320.61  1146.12  114.597   7.7291   79.777   9.0241 34.82059 11.88162 
1 1 1   13  -10    1 o   74.752   6.0148  4594.88  722.446   0.0000   0.0000  4594.88  722.446  ?   ?    74.752   6.0148 0.000000 6.014764 
1 1 1   13  -10    2 o  160.237   15.048 22052.78  3861.82 22052.78  3861.82   0.0000   0.0000  160.237   15.048  ?   ?  0.000000 15.04840 
1 1 1   13  -10    3 o  131.964   4.9418 14189.79  1056.82 23814.34  2038.54 10652.37  1235.87  170.372   7.3836  113.875   6.7270 56.49669 9.988453 
1 1 1   13  -10    4 o  145.507   5.0594 17257.75  1193.00 26857.59  2243.58 13473.41  1408.65  180.827   7.6563  128.083   6.8111 52.74445 10.24749 
1 1 1   13  -10    6 o  107.321   6.5966  9472.28  1141.71   0.0000   0.0000  9472.28  1141.71  ?   ?   107.321   6.5966 0.000000 6.596639 
1 1 1   13   -9    0 o  186.678   12.437 29408.54  3740.79 29408.54  3740.79   0.0000   0.0000  186.678   12.437  ?   ?  0.000000 12.43676 
1 1 1   13   -9    1 o   56.880   5.7984  2669.18  527.001  1943.94  768.985  3311.44  723.662   47.515   10.285   63.147   7.2005 -15.63181 12.55515 
1 1 1   13   -9    2 o  121.034   7.4959 12068.11  1463.01 12793.97  2377.24 11625.58  1856.15  123.070   12.075  118.104   9.7864 4.966331 15.54300 
1 1 1   13   -9    3 o  108.831   5.6500  9690.85  993.014  9208.17  1252.49 10507.72  1629.39  105.719   7.3567  112.519   9.0116 -6.800186 11.63310 
1 1 1   13   -9    4 o   83.854   6.2936  5777.72  848.983  5799.52  1223.51  5757.48  1179.02   83.361   9.2110   83.138   8.8889 0.2225800 12.80054 
1 1 1   13   -9    5 o  113.700   10.342 10793.99  1884.64 10793.99  1884.64   0.0000   0.0000  113.700   10.342  ?   ?  0.000000 10.34157 
1 1 1   13   -9    6 o  165.255   11.590 22860.97  3084.29 22860.97  3084.29   0.0000   0.0000  165.255   11.590  ?   ?  0.000000 11.59049 
1 1 1   13   -8    1 o   70.548   15.116  4423.77  1676.09  4423.77  1676.09   0.0000   0.0000   70.548   15.116  ?   ?  0.000000 15.11566 
1 1 1   13   -8    2 o  138.057   7.5996 15722.96  1693.68 16519.29  2611.62 15144.95  2225.01  139.892   11.626  134.499   10.286 5.392792 15.52298 
1 1 1   13   -8    3 f   43.923   6.6645  1615.10  459.471  1630.58  629.985  1597.49  671.588   43.613   9.2029   43.057   9.8400 0.5561142 13.47292 
1 1 1   13   -8    4 o   80.795   5.7509  5356.63  748.045   0.0000   0.0000  5356.63  748.045  ?   ?    80.795   5.7509 0.000000 5.750878 
1 1 1   13   -8    5 f   51.281   4.6068  2157.70  378.750  2640.39  750.787  1992.93  438.657   56.030   8.5386   49.112   5.6124 6.918419 10.21799 
1 1 1   13   -8    6 o  154.133   7.4157 19469.49  1852.27 19748.99  2678.26 19213.24  2564.46  153.912   10.807  151.926   10.480 1.985443 15.05377 
1 1 1   13   -8    7 o   93.965   6.5129  7249.35  985.614  5940.54  1517.50  8204.33  1296.24   83.798   11.476   99.648   8.0971 -15.85036 14.04527 
1 1 1   13   -8    8 o  166.804   5.4290 22685.01  1467.53 19266.63  2556.94 24364.17  1792.07  152.127   10.435  172.658   6.4049 -20.53091 12.24382 
1 1 1   13   -8    9 o  151.632   10.428 19196.58  2546.76   0.0000   0.0000 19196.58  2546.76  ?   ?   151.632   10.428 0.000000 10.42772 
1 1 1   13   -7    0 o   96.243   8.3813  7710.02  1294.12   0.0000   0.0000  7710.02  1294.12  ?   ?    96.243   8.3813 0.000000 8.381269 
1 1 1   13   -7    1 o   59.023   5.7396  2874.94  542.037   0.0000   0.0000  2874.94  542.037  ?   ?    59.023   5.7396 0.000000 5.739587 
1 1 1   13   -7    2 o   42.453   14.828  1423.89  1255.56  1423.89  1255.56   0.0000   0.0000   42.453   14.828  ?   ?  0.000000 14.82816 
1 1 1   13   -7    4 o   50.599   5.2187  2110.93  421.776  2036.54  600.645  2183.30  592.404   49.171   7.7982   51.045   7.3755 -1.873993 10.73358 
1 1 1   13   -7    5 f   20.318   5.8572  344.612  203.439  582.274  414.532  269.209  233.492   26.780   8.5022   18.853   6.4019 7.927425 10.64294 
1 1 1   13   -7    6 o  254.739   10.824 53959.24  4468.21 48757.95  6311.62 59184.93  6326.40  237.710   16.487  263.456   14.879 -25.74564 22.20783 
1 1 1   13   -7    8 o   29.458   7.7296  737.286  373.622   0.0000   0.0000  737.286  373.622  ?   ?    29.458   7.7296 0.000000 7.729608 
1 1 1   13   -7    9 o  100.929   5.9281  8342.08  965.332 10931.12  1546.81  6690.42  1235.45  115.031   8.3549   89.792   8.5955 25.23883 11.98694 
1 1 1   13   -7   10 o   91.421   6.3689  6870.10  937.653  5829.87  1439.46  7636.80  1235.80   82.976   10.974   96.026   8.0148 -13.05043 13.58953 
1 1 1   13   -7   11 o   44.721   6.0162  1665.38  424.946  2026.15  814.594  1530.50  498.091   48.348   10.682   42.528   7.5016 5.820549 13.05266 
1 1 1   13   -7   13 o   25.377   9.6880  381.130  554.299  346.403  572.694  895.819  2204.78   25.218   9.7895   45.171   18.624 -19.95278 21.03980 
1 1 1   13   -7   14 o   49.586   11.020  2154.78  862.504  2154.78  862.504   0.0000   0.0000   49.586   11.020  ?   ?  0.000000 11.01964 
1 1 1   13   -7   15 o  136.861   10.682 15903.26  2350.25 15903.26  2350.25   0.0000   0.0000  136.861   10.682  ?   ?  0.000000 10.68151 
1 1 1   13   -7   16 o   35.369   17.167 -4418.3198  3082.51   0.0000   0.0000 -4418.3198  3082.51  ?   ?    35.369   17.167 0.000000 17.16659 
1 1 1   13   -6    0 o   37.269   6.8583  1174.36  398.943  436.814  667.631  1583.98  497.539   27.567   10.606   43.329   7.3485 -15.76224 12.90338 
1 1 1   13   -6    1 o   55.005   5.8772  2501.15  515.772   0.0000   0.0000  2501.15  515.772  ?   ?    55.005   5.8772 0.000000 5.877237 
1 1 1   13   -6    2 o   84.719   5.8089  5893.89  792.690   0.0000   0.0000  5893.89  792.690  ?   ?    84.719   5.8089 0.000000 5.808918 
1 1 1   13   -6    3 o  227.343   15.080 44550.59  5523.99 44550.59  5523.99   0.0000   0.0000  227.343   15.080  ?   ?  0.000000 15.07950 
1 1 1   13   -6    4 o   53.642   15.323  2545.27  1398.24  2545.27  1398.24   0.0000   0.0000   53.642   15.323  ?   ?  0.000000 15.32286 
1 1 1   13   -6    5 o  100.676   4.5846  8257.17  747.967  7597.06  1131.46  8769.56  996.852   95.896   7.3365  103.390   5.9752 -7.493942 9.461851 
1 1 1   13   -6    6 o   94.625   4.5739  7292.35  701.365  6964.32  1075.87  7534.79  924.916   91.834   7.2893   95.829   5.9859 -3.994774 9.432156 
1 1 1   13   -6    7 f   87.825   4.4521  6293.12  631.558  6184.38  993.072  6366.96  818.378   86.592   7.1406   88.137   5.7615 -1.544815 9.175168 
1 1 1   13   -6    8 o  151.305   5.3831 18657.96  1319.90 19982.21  1973.14 17585.52  1775.66  156.085   7.8008  146.305   7.5148 9.780807 10.83164 
1 1 1   13   -6    9 o   22.825   10.439 -562.6727  865.254 -562.6727  865.254   0.0000   0.0000   22.825   10.439  ?   ?  0.000000 10.43912 
1 1 1   13   -6   10 o   74.465   22.820  5089.86  3014.18   0.0000   0.0000  5089.86  3014.18  ?   ?    74.465   22.820 0.000000 22.82032 
1 1 1   13   -6   11 o  171.359   8.1727 24199.72  2269.49 19819.94  2847.33 31829.40  3758.07  153.416   11.537  194.320   11.993 -40.90405 16.64132 
1 1 1   13   -6   12 o  126.772   5.5408 13136.15  1138.29 12187.94  1458.31 14614.64  1820.99  121.470   7.4443  132.678   8.5144 -11.20788 11.30986 
1 1 1   13   -6   13 o  129.427   5.5638 13690.14  1166.95 13013.11  1506.44 14705.95  1845.25  125.555   7.4371  133.094   8.6014 -7.539307 11.37080 
1 1 1   13   -6   14 f   58.099   6.3258  2802.40  585.950  2621.87  1018.77  2891.65  716.282   54.673   11.841   58.693   7.7180 -4.019661 14.13449 
1 1 1   13   -6   15 o   46.210   6.4394  1789.81  469.102  1979.53  871.003  1712.30  556.747   47.346   11.473   44.805   7.9595 2.541916 13.96327 
1 1 1   13   -6   16 o   99.382   6.3145  8137.08  1011.69  8135.49  1627.77  8138.08  1291.41   98.012   10.408   98.856   8.1334 -0.8437500 13.20876 
1 1 1   13   -5    2 o   73.873   5.7094  4482.97  678.188   0.0000   0.0000  4482.97  678.188  ?   ?    73.873   5.7094 0.000000 5.709441 
1 1 1   13   -5    3 o  130.867   6.6806 14065.29  1412.05   0.0000   0.0000 14065.29  1412.05  ?   ?   130.867   6.6806 0.000000 6.680560 
1 1 1   13   -5    5 o   87.324   12.341  6531.15  1697.78  6531.15  1697.78   0.0000   0.0000   87.324   12.341  ?   ?  0.000000 12.34143 
1 1 1   13   -5    6 o   55.973   9.4753  2662.90  828.805   0.0000   0.0000  2662.90  828.805  ?   ?    55.973   9.4753 0.000000 9.475335 
1 1 1   13   -5    7 o   17.908   7.4242   68.614  353.104   64.250  483.421   73.605  516.997   20.578   8.6215   21.318   8.9226 -0.7403812 12.40736 
1 1 1   13   -5    8 o   98.348   6.1882  7930.97  981.210  7314.17  1777.05  8201.49  1176.88   92.880   12.093   99.783   7.3294 -6.903336 14.14097 
1 1 1   13   -5    9 o  124.402   5.9197 12625.40  1193.39 11310.37  2040.41 13309.14  1471.28  116.314   10.954  127.331   7.1593 -11.01732 13.08618 
1 1 1   13   -5   10 o  161.583   6.4679 21331.55  1693.61 17097.62  2788.89 23805.12  2131.68  142.698   12.177  170.396   7.7198 -27.69809 14.41768 
1 1 1   13   -5   11 o  229.656   8.4219 43447.24  3134.30 43716.91  3756.37 42829.21  5686.71  229.545   10.098  222.962   15.842 6.582428 18.78675 
1 1 1   13   -5   12 o   66.171   6.7184  3628.10  710.433  3450.82  1201.13  3723.50  881.073   62.996   12.207   66.655   8.3393 -3.659290 14.78328 
1 1 1   13   -5   13 o  200.130   13.015 34096.69  4197.99   0.0000   0.0000 34096.69  4197.99  ?   ?   200.130   13.015 0.000000 13.01489 
1 1 1   13   -5   14 o   50.701   7.2957  2158.23  582.165  1638.35  990.891  2432.27  719.422   43.476   13.033   53.558   8.5785 -10.08208 15.60322 
1 1 1   13   -5   15 o   79.088   6.3841  5179.29  811.241  4547.62  1290.70  5591.78  1043.01   72.396   11.377   81.720   7.9777 -9.324013 13.89515 
1 1 1   13   -5   16 o   77.250   6.2658  4929.74  777.619  4755.20  1304.90  5025.86  968.343   74.347   11.176   77.601   7.8062 -3.254128 13.63269 
1 1 1   13   -5   17 o  170.621   10.134 24436.02  2789.35 17392.69  3268.45 43317.94  5351.50  141.280   14.480  223.083   14.889 -81.80289 20.76907 
1 1 1   13   -4    0 o  223.489   7.3736 40978.21  2670.51 35561.98  3822.58 46141.86  3732.38  206.090   11.491  236.057   9.7569 -29.96666 15.07487 
1 1 1   13   -4    1 o  199.664   12.879 33655.56  4144.98   0.0000   0.0000 33655.56  4144.98  ?   ?   199.664   12.879 0.000000 12.87921 
1 1 1   13   -4    2 o  115.287   6.1593 10893.95  1146.54 12568.21  1699.89  9496.60  1552.96  123.219   8.5663  106.891   9.0502 16.32793 12.46149 
1 1 1   13   -4    3 o  196.508   6.4921 31599.18  2067.38 29835.26  2972.01 33252.94  2877.70  189.566   9.7072  200.742   8.8461 -11.17543 13.13326 
1 1 1   13   -4    4 o   66.520   5.9515  3643.99  634.781   0.0000   0.0000  3643.99  634.781  ?   ?    66.520   5.9515 0.000000 5.951532 
1 1 1   13   -4    5 o   88.819   8.8789  6577.97  1260.85   0.0000   0.0000  6577.97  1260.85  ?   ?    88.819   8.8789 0.000000 8.878860 
1 1 1   13   -4    6 o   72.023   13.390  4517.30  1505.27  4517.30  1505.27   0.0000   0.0000   72.023   13.390  ?   ?  0.000000 13.38978 
1 1 1   13   -4    7 o  105.730   12.172  9497.05  2047.44  9497.05  2047.44   0.0000   0.0000  105.730   12.172  ?   ?  0.000000 12.17193 
1 1 1   13   -4    8 o   74.615   7.1139  4601.69  849.761  6195.95  1560.12  3929.21  1013.25   85.482   11.559   68.369   9.3935 17.11246 14.89439 
1 1 1   13   -4    9 o  216.218   13.785 39450.57  4804.84   0.0000   0.0000 39450.57  4804.84  ?   ?   216.218   13.785 0.000000 13.78478 
1 1 1   13   -4   10 o  122.134   7.3751 12257.17  1452.84 10099.25  2138.46 14107.01  1979.94  109.431   12.270  130.505   9.4254 -21.07372 15.47236 
1 1 1   13   -4   12 o  133.293   7.0636 14630.09  1520.33 15550.53  2244.91 13850.27  2066.33  136.255   10.242  128.654   9.9894 7.601227 14.30673 
1 1 1   13   -4   13 o  163.311   7.0183 21908.97  1857.39 21642.31  2990.22 22076.50  2370.07  160.061   11.607  162.986   9.0083 -2.924805 14.69269 
1 1 1   13   -4   14 o   99.347   5.3068  8087.59  851.271  7748.15  1142.12  8511.84  1276.88   96.739   7.3401  101.271   7.8417 -4.531731 10.74101 
1 1 1   13   -4   15 o  158.679   7.4247 20829.55  1909.20 19813.46  3054.51 21481.03  2445.83  151.469   12.557  159.857   9.4839 -8.387527 15.73622 
1 1 1   13   -4   16 o   94.979   11.445  7739.04  1726.16  8455.68  1929.90  4872.36  3859.86   98.920   12.305   70.805   25.852 28.11499 28.63114 
1 1 1   13   -4   17 o  222.821   15.541 43494.31  5576.55 43494.31  5576.55   0.0000   0.0000  222.821   15.541  ?   ?  0.000000 15.54111 
1 1 1   13   -3    0 o  122.577   5.3657 12251.49  1065.83  9787.93  1595.83 14235.32  1432.05  108.546   9.1578  131.724   6.7312 -23.17829 11.36546 
1 1 1   13   -3    1 o   96.633   5.5481  7641.99  865.172  7292.90  1149.44  8098.26  1314.11   93.978   7.6129   98.901   8.2753 -4.922470 11.24443 
1 1 1   13   -3    2 o  127.548   9.4734 13513.22  1944.12   0.0000   0.0000 13513.22  1944.12  ?   ?   127.548   9.4734 0.000000 9.473438 
1 1 1   13   -3    3 o   63.794   7.5483  3384.69  765.222   0.0000   0.0000  3384.69  765.222  ?   ?    63.794   7.5483 0.000000 7.548341 
1 1 1   13   -3    5 o  110.147   12.913 10347.02  2261.23   0.0000   0.0000 10347.02  2261.23  ?   ?   110.147   12.913 0.000000 12.91332 
1 1 1   13   -3    6 o  174.887   8.1675 25198.81  2314.74   0.0000   0.0000 25198.81  2314.74  ?   ?   174.887   8.1675 0.000000 8.167474 
1 1 1   13   -3    7 o   40.500   8.7278  1404.38  555.933  1404.38  555.933   0.0000   0.0000   40.500   8.7278  ?   ?  0.000000 8.727798 
1 1 1   13   -3    8 o  169.192   8.3081 23563.64  2277.92 23563.64  2277.92   0.0000   0.0000  169.192   8.3081  ?   ?  0.000000 8.308115 
1 1 1   13   -3    9 o   68.640   6.0691  3875.28  668.127  3875.40  1017.41  3875.19  885.923   67.919   9.5040   68.230   8.1753 -0.3101044 12.53643 
1 1 1   13   -3   12 o   94.422   7.6349  7382.20  1158.25   0.0000   0.0000  7382.20  1158.25  ?   ?    94.422   7.6349 0.000000 7.634913 
1 1 1   13   -3   13 o   75.933   9.2374  4849.93  1113.26  4926.91  1261.71  4579.33  2365.58   76.146   10.505   70.162   19.892 5.983536 22.49520 
1 1 1   13   -3   14 o   47.610   21.115 -219.9553  3242.08   0.0000   0.0000 -219.9553  3242.08  ?   ?    47.610   21.115 0.000000 21.11474 
1 1 1   13   -3   15 o   51.643   22.531  712.633  3554.07   0.0000   0.0000  712.633  3554.07  ?   ?    51.643   22.531 0.000000 22.53069 
1 1 1   13   -3   16 o   16.659   7.4902 -194.8119  422.957 -345.1456  868.600 -148.0870  484.246   23.947   10.753   18.439   8.1698 5.507736 13.50483 
1 1 1   13   -3   17 o   95.118   5.6057  7430.20  860.243 10715.90  1219.06  4171.20  1214.09  114.009   6.6269   69.602   11.140 44.40627 12.96173 
1 1 1   13   -2    0 o   60.990   5.5733  3058.82  544.752  4069.08  900.373  2475.45  684.188   69.930   8.0948   54.344   8.0091 15.58603 11.38737 
1 1 1   13   -2    1 o  101.495   4.4051  8381.37  724.521  9677.87  1151.72  7532.27  932.050  108.594   6.5756   95.858   6.0308 12.73548 8.922384 
1 1 1   13   -2    2 o  178.964   6.1271 26162.07  1776.97 24134.09  2582.18 27986.46  2449.13  170.729   9.3689  184.515   8.1907 -13.78648 12.44443 
1 1 1   13   -2    3 o  163.957   8.7454 22209.31  2315.21 23157.71  3061.08 20941.57  3539.10  166.313   11.427  156.817   14.076 9.496155 18.13076 
1 1 1   13   -2    4 o  157.880   12.799 21074.05  3246.40   0.0000   0.0000 21074.05  3246.40  ?   ?   157.880   12.799 0.000000 12.79892 
1 1 1   13   -2    5 o  117.214   7.6650 11333.96  1447.94 12371.85  1851.15  9698.15  2323.97  121.938   9.4415  106.249   13.825 15.68959 16.74127 
1 1 1   13   -2    6 o  130.200   12.598 14395.09  2624.89   0.0000   0.0000 14395.09  2624.89  ?   ?   130.200   12.598 0.000000 12.59814 
1 1 1   13   -2    7 o   78.867   15.440  5495.30  1902.75   0.0000   0.0000  5495.30  1902.75  ?   ?    78.867   15.440 0.000000 15.44047 
1 1 1   13   -2    8 o   59.509   9.0355  2986.05  843.957  3312.33  937.281  1588.01  1940.14   62.610   9.5394   48.014   18.174 14.59538 20.52526 
1 1 1   13   -2   11 o   46.567   13.353  1871.69  1059.91  1871.69  1059.91   0.0000   0.0000   46.567   13.353  ?   ?  0.000000 13.35334 
1 1 1   13   -2   12 o   29.943   11.635  497.987  809.669  497.987  809.669   0.0000   0.0000   29.943   11.635  ?   ?  0.000000 11.63548 
1 1 1   13   -2   13 o  102.207   6.5001  8599.94  1071.01 10640.40  1945.73  7712.96  1282.84  112.257   10.830   96.284   8.3030 15.97331 13.64670 
1 1 1   13   -2   14 o   58.642   7.2668  2872.30  675.771  3234.80  1302.24  2738.70  790.545   60.403   13.628   56.829   8.8742 3.573505 16.26263 
1 1 1   13   -2   15 f  105.995   6.5231  9286.94  1115.02  8913.60  1751.27  9541.45  1445.98  102.133   10.742  106.747   8.4275 -4.614281 13.65343 
1 1 1   13   -2   16 o   67.269   6.9535  3767.50  747.074  3939.99  1256.85  3673.25  929.003   67.161   11.988   65.848   8.9369 1.312317 14.95252 
1 1 1   13   -2   17 o   83.451   7.0789  5774.79  948.282  9703.25  1708.19  4024.81  1140.09  107.287   9.9379   68.506   10.613 38.78075 14.53945 
1 1 1   13   -1    0 o  188.417   7.3537 29093.68  2245.35 27421.86  2781.35 32222.01  3804.67  182.020   9.4620  196.107   12.030 -14.08736 15.30532 
1 1 1   13   -1    1 o   39.473   11.269  1329.24  756.517  1730.89  1784.10  1241.19  835.334   48.276   17.584   38.607   12.044 9.669102 21.31281 
1 1 1   13   -1    2 o  155.890   8.4313 20046.26  2122.04   0.0000   0.0000 20046.26  2122.04  ?   ?   155.890   8.4313 0.000000 8.431326 
1 1 1   13   -1    3 o  114.870   5.2505 10756.35  977.386 10783.28  1369.86 10728.42  1394.94  114.438   7.4268  114.106   7.5871 0.3319855 10.61706 
1 1 1   13   -1    4 o   97.520   5.6840  7788.36  894.366  7654.35  1398.44  7881.10  1163.40   95.883   9.1095   97.745   7.3996 -1.862099 11.73610 
1 1 1   13   -1    5 o  127.362   6.2547 13265.79  1290.93 12774.34  1510.26 14598.81  2487.29  124.507   7.5204  131.595   11.789 -7.087151 13.98310 
1 1 1   13   -1    6 o  133.704   5.6768 14601.69  1229.99 13981.38  1743.54 15216.24  1735.43  129.986   8.3208  135.755   7.9230 -5.768921 11.48952 
1 1 1   13   -1    7 o  205.035   7.9464 34601.32  2640.30 31653.91  4595.84 36053.34  3225.75  191.912   14.894  208.576   9.5436 -16.66368 17.68961 
1 1 1   13   -1    8 o   90.440   9.4021  6830.94  1357.83   0.0000   0.0000  6830.94  1357.83  ?   ?    90.440   9.4021 0.000000 9.402063 
1 1 1   13   -1    9 o  125.776   12.708 13358.14  2554.71   0.0000   0.0000 13358.14  2554.71  ?   ?   125.776   12.708 0.000000 12.70827 
1 1 1   13   -1   11 o   91.171   9.3882  6936.10  1367.23   0.0000   0.0000  6936.10  1367.23  ?   ?    91.171   9.3882 0.000000 9.388221 
1 1 1   13   -1   12 o   45.643   19.717  252.676  2667.49   0.0000   0.0000  252.676  2667.49  ?   ?    45.643   19.717 0.000000 19.71733 
1 1 1   13   -1   13 o  174.201   6.2954 24867.88  1777.17 25350.97  2401.67 24283.23  2642.10  175.091   8.4643  170.629   9.5941 4.462097 12.79424 
1 1 1   13   -1   14 o  198.353   8.6540 32638.95  2781.72 37231.48  4058.05 28568.23  3820.56  209.306   12.014  182.536   13.001 26.76933 17.70217 
1 1 1   13   -1   15 o   93.793   11.456  7594.49  1705.10  7594.49  1705.10   0.0000   0.0000   93.793   11.456  ?   ?  0.000000 11.45639 
1 1 1   13   -1   16 o   71.543   6.7135  4247.52  769.240  4265.57  1249.69  4236.50  976.067   70.218   11.371   70.900   8.6764 -0.6817932 14.30332 
1 1 1   13   -1   17 o   54.628   8.5247  2531.71  730.017  3512.59  1554.57  2254.21  826.857   62.210   15.482   50.979   10.362 11.23064 18.62973 
1 1 1   13    0    0 o  140.784   8.2667 16344.07  1877.73 15346.75  2957.14 17017.86  2430.62  134.348   13.778  142.888   10.572 -8.540573 17.36636 
1 1 1   13    0    1 o  127.221   8.1157 13348.82  1664.45 12090.02  2696.16 14124.00  2115.76  118.871   14.282  130.260   10.102 -11.38907 17.49373 
1 1 1   13    0    2 o   98.836   5.5949  7993.45  892.436  8004.77  1136.14  7975.23  1442.05   98.599   7.1594   97.914   9.1960 0.6852570 11.65429 
1 1 1   13    0    3 o   48.591   6.7955  1968.99  520.460  1941.81  728.541  1997.31  743.779   47.623   9.7680   48.299   9.8370 -0.6759872 13.86293 
1 1 1   13    0    4 f  135.481   6.2737 15007.82  1377.40 15205.43  2252.72 14889.83  1740.70  134.949   10.381  134.332   8.0331 0.6174011 13.12588 
1 1 1   13    0    5 o   61.266   5.9222  3094.99  580.641  2978.88  823.610  3209.73  818.714   59.470   8.8128   61.881   8.3798 -2.411255 12.16089 
1 1 1   13    0    6 o  188.239   6.3672 29006.27  1942.30 28202.22  2735.69 29823.55  2758.11  184.616   9.1441  189.926   8.9613 -5.310669 12.80311 
1 1 1   13    0    7 o  136.171   6.7125 15192.96  1481.24 13518.98  2605.12 15992.70  1800.63  125.990   12.943  139.161   8.0185 -13.17070 15.22598 
1 1 1   13    0    8 o   80.179   6.9650  5303.86  895.987  5259.35  1888.12  5316.80  1017.90   77.263   15.617   80.062   7.9506 -2.799156 17.52452 
1 1 1   13    0   10 o  156.249   8.1075 20093.91  2045.81 17615.05  2926.72 22462.41  2860.83  144.660   12.611  164.257   10.808 -19.59731 16.60860 
1 1 1   13    0   11 o   22.543   10.972 -2187.7271  1282.35 -2187.7271  1282.35   0.0000   0.0000   22.543   10.972  ?   ?  0.000000 10.97155 
1 1 1   13    0   12 o   63.976   7.5631  3416.10  768.927  3387.91  1292.50  3431.55  956.629   62.024   13.261   63.579   9.5823 -1.555290 16.36074 
1 1 1   13    0   13 o   82.331   6.7384  5600.13  891.152  5593.41  1368.64  5605.08  1174.16   81.132   10.668   81.755   9.0122 -0.6230545 13.96552 
1 1 1   13    0   14 o  116.524   5.7074 11123.95  1077.73 11223.40  1367.15 10960.69  1751.60  116.429   7.2826  114.181   9.5542 2.247780 12.01334 
1 1 1   13    0   15 o   96.959   5.9444  7755.42  929.508  8003.91  1268.76  7467.55  1365.63   97.782   8.0793   94.035   9.0743 3.746941 12.14985 
1 1 1   13    0   16 o   72.923   15.813  4826.12  1814.88  4826.12  1814.88   0.0000   0.0000   72.923   15.813  ?   ?  0.000000 15.81324 
1 1 1   13    1    0 o  145.767   8.1626 17513.21  1920.42   0.0000   0.0000 17513.21  1920.42  ?   ?   145.767   8.1626 0.000000 8.162615 
1 1 1   13    1    1 o  144.484   8.3410 17222.89  1944.67 13076.56  2890.25 20652.68  2628.68  123.431   14.741  157.525   10.355 -34.09419 18.01484 
1 1 1   13    1    2 o  150.719   8.2949 18739.09  2018.17 17523.90  3058.17 19676.60  2686.14  143.755   13.277  153.493   10.869 -9.737228 17.15907 
1 1 1   13    1    3 o  157.375   11.237 20741.26  2847.06   0.0000   0.0000 20741.26  2847.06  ?   ?   157.375   11.237 0.000000 11.23749 
1 1 1   13    1    4 o   86.168   14.418  6456.44  1942.21  6456.44  1942.21   0.0000   0.0000   86.168   14.418  ?   ?  0.000000 14.41834 
1 1 1   13    1    5 o   61.709   9.0683  3211.23  879.794  2345.48  1950.05  3432.49  985.830   53.276   18.487   63.622   9.8825 -10.34595 20.96248 
1 1 1   13    1    6 o   86.803   8.4271  6270.73  1170.48  5554.77  2255.52  6534.60  1369.29   78.192   18.150   88.247   9.7372 -10.05496 20.59679 
1 1 1   13    1    7 o  176.312   9.1904 25771.48  2616.76 21856.14  3861.77 29095.38  3558.16  159.247   15.147  185.990   11.867 -26.74292 19.24208 
1 1 1   13    1    8 o  115.881   12.966 11395.38  2393.18 11395.38  2393.18   0.0000   0.0000  115.881   12.966  ?   ?  0.000000 12.96627 
1 1 1   13    1   10 o   76.255   9.9539  4886.79  1200.68   0.0000   0.0000  4886.79  1200.68  ?   ?    76.255   9.9539 0.000000 9.953857 
1 1 1   13    1   11 o  163.843   11.523 22612.78  3040.01   0.0000   0.0000 22612.78  3040.01  ?   ?   163.843   11.523 0.000000 11.52293 
1 1 1   13    1   12 o  143.184   8.0012 16981.37  1849.13 16981.37  1849.13   0.0000   0.0000  143.184   8.0012  ?   ?  0.000000 8.001227 
1 1 1   13    1   13 o   39.171   9.6971  1327.71  612.271  1486.49  1119.83  1260.00  731.249   42.276   14.017   38.288   11.124 3.987576 17.89489 
1 1 1   13    1   14 o   35.873   13.088  952.423  989.101  952.423  989.101   0.0000   0.0000   35.873   13.088  ?   ?  0.000000 13.08839 
1 1 1   13    1   15 o  106.705   9.6764  9644.13  1655.03  9570.65  1887.57  9888.47  3441.94  105.527   11.209   99.917   21.865 5.610321 24.57071 
1 1 1   13    1   16 o   42.649   10.415  1587.08  713.555  1147.11  1472.90  1722.01  815.664   41.201   15.777   44.302   11.320 -3.101051 19.41798 
1 1 1   13    2    0 o  274.094   8.2082 61774.13  3645.90 57962.04  5136.54 65644.76  5175.83  263.301   12.038  280.670   11.380 -17.36832 16.56547 
1 1 1   13    2    1 o   94.999   5.3356  7381.68  818.080  6890.51  1131.76  7919.12  1183.88   91.298   7.7219   97.968   7.5143 -6.669937 10.77462 
1 1 1   13    2    2 o  118.417   6.0784 11487.65  1162.50 11238.70  1854.50 11648.79  1492.03  116.062   9.9565  118.832   7.7911 -2.770874 12.64251 
1 1 1   13    2    3 o  261.006   7.9558 56027.94  3365.04 54820.60  4748.48 57245.92  4769.35  256.163   11.439  261.906   11.237 -5.743011 16.03499 
1 1 1   13    2    4 o   95.548   5.6742  7481.98  874.649  7191.97  1220.96  7787.67  1253.56   93.104   8.1752   96.943   8.0524 -3.838272 11.47493 
1 1 1   13    2    5 o  184.710   7.9803 28097.96  2388.72 23604.15  4285.24 30123.79  2877.20  164.511   16.288  190.697   9.3104 -26.18677 18.76126 
1 1 1   13    2    6 o  187.300   6.5485 28732.03  1987.64 29136.04  2823.66 28335.23  2798.39  187.601   9.2880  184.747   9.3778 2.854279 13.19887 
1 1 1   13    2    7 o   34.580   9.0722  1022.85  514.732  890.932  704.839  1173.61  753.475   33.463   11.122   37.379   11.401 -3.916641 15.92750 
1 1 1   13    2    8 o  252.666   9.2938 52645.43  3805.38 51916.94  6594.51 53009.11  4659.42  245.750   16.657  252.435   11.390 -6.684494 20.17918 
1 1 1   13    2   11 o   71.164   23.229  4793.15  3079.83   0.0000   0.0000  4793.15  3079.83  ?   ?    71.164   23.229 0.000000 23.22917 
1 1 1   13    2   12 o  117.205   19.379 12588.64  3552.18   0.0000   0.0000 12588.64  3552.18  ?   ?   117.205   19.379 0.000000 19.37936 
1 1 1   13    2   13 o   86.195   11.045  6352.29  1507.25  6352.29  1507.25   0.0000   0.0000   86.195   11.045  ?   ?  0.000000 11.04463 
1 1 1   13    2   14 o  126.340   5.9991 13128.84  1228.25 12903.98  1548.59 13510.19  2016.70  124.428   7.7181  126.190   9.9424 -1.762436 12.58654 
1 1 1   13    2   15 o  151.644   6.5404 18927.05  1607.27 18560.41  2019.67 19560.29  2654.25  149.207   8.3869  151.763   10.864 -2.556473 13.72486 
1 1 1   13    2   16 o   51.054   7.9312  2206.48  634.882  3146.12  1007.74  1588.09  817.523   60.296   10.706   42.549   11.557 17.74728 15.75355 
1 1 1   13    3    0 o  194.544   9.0976 31252.17  2868.15 28527.03  3823.33 34759.56  4337.50  183.725   12.924  202.654   13.281 -18.92903 18.53148 
1 1 1   13    3    1 o   77.902   8.0465  5042.52  1001.17  5149.65  1171.22  4751.85  1929.26   78.385   9.4084   72.920   16.687 5.464493 19.15673 
1 1 1   13    3    2 o   99.407   7.8962  8176.00  1261.53  7971.46  1526.95  8615.83  2239.08   97.611   9.7849   99.851   14.241 -2.240517 17.27870 
1 1 1   13    3    3 o  126.621   8.1144 13256.41  1656.24 13194.79  2071.85 13365.49  2756.76  125.576   10.271  124.809   13.864 0.7671356 17.25443 
1 1 1   13    3    6 o   74.924   8.4907  4682.06  1012.71  4574.29  1175.21  4992.95  1995.99   73.612   10.119   74.693   16.887 -1.080658 19.68643 
1 1 1   13    3    7 o  111.922   8.5547 10364.13  1539.84 11666.88  1872.02  7638.64  2707.71  118.404   9.8457   92.334   18.737 26.06988 21.16589 
1 1 1   13    3    8 o   82.462   11.691  5764.86  1518.58  5764.86  1518.58   0.0000   0.0000   82.462   11.691  ?   ?  0.000000 11.69140 
1 1 1   13    3   10 o   55.158   13.490  2685.65  1195.80  2752.97  1293.61  2290.31  3134.84   55.708   14.267   57.625   22.745 -1.917645 26.84964 
1 1 1   13    3   11 o  109.128   5.9260  9781.94  1044.06  9646.91  1415.93  9942.83  1545.61  107.717   8.1725  109.142   8.8140 -1.425224 12.01979 
1 1 1   13    3   12 o   56.829   9.7727  2763.71  867.556   0.0000   0.0000  2763.71  867.556  ?   ?    56.829   9.7727 0.000000 9.772745 
1 1 1   13    3   14 o  140.485   8.0097 16474.68  1815.92 16474.68  1815.92   0.0000   0.0000  140.485   8.0097  ?   ?  0.000000 8.009667 
1 1 1   13    3   15 o   91.311   12.167  7216.04  1755.51  7216.04  1755.51   0.0000   0.0000   91.311   12.167  ?   ?  0.000000 12.16661 
1 1 1   13    4    0 o  105.235   5.5591  9065.77  944.663  8702.47  1312.58  9456.16  1360.63  102.547   7.9609  106.934   7.9078 -4.387047 11.22096 
1 1 1   13    4    1 o   78.693   7.3510  5127.95  926.580  5071.46  1920.02  5145.10  1057.92   75.414   16.194   78.560   8.4424 -3.145866 18.26275 
1 1 1   13    4    2 o   84.929   17.507  6492.54  2329.44   0.0000   0.0000  6492.54  2329.44  ?   ?    84.929   17.507 0.000000 17.50743 
1 1 1   13    4    3 o  154.778   8.7729 19860.22  2191.38 20321.73  2823.12 19160.62  3475.86  155.435   11.285  149.107   14.571 6.327942 18.43003 
1 1 1   13    4    5 o   59.072   7.1833  2902.60  673.487  2839.50  929.814  2972.24  976.835   57.659   10.331   58.947   10.616 -1.287560 14.81319 
1 1 1   13    4    6 o  120.215   5.7228 11792.01  1114.88 12109.66  1565.39 11465.03  1588.21  121.163   8.0178  117.785   8.3753 3.378159 11.59446 
1 1 1   13    4    7 o  100.282   7.6623  8293.09  1235.78  8604.47  1759.89  7990.22  1735.67  101.280   10.894   97.467   11.192 3.813164 15.61850 
1 1 1   13    4    8 o  121.404   6.2491 12075.79  1225.27 12891.58  1669.58 11123.59  1803.77  124.934   8.2936  115.593   9.7195 9.341301 12.77705 
1 1 1   13    4    9 o   82.283   6.8426  5590.74  904.126  5467.23  1225.69  5738.17  1339.07   80.649   9.5648   82.437   10.245 -1.788490 14.01557 
1 1 1   13    4   10 o   92.097   7.0792  7019.00  1048.45  7104.20  1653.02  6961.65  1356.15   91.171   11.440   91.029   9.3249 0.1414642 14.75916 
1 1 1   13    4   11 o  134.670   7.6637 15006.05  1665.58 15632.76  1836.07 12093.88  3957.91  137.221   8.2958  112.417   22.511 24.80402 23.99096 
1 1 1   13    4   12 o   91.176   9.5122  7021.03  1384.77   0.0000   0.0000  7021.03  1384.77  ?   ?    91.176   9.5122 0.000000 9.512221 
1 1 1   13    4   13 o   57.815   10.447  2912.61  942.798   0.0000   0.0000  2912.61  942.798  ?   ?    57.815   10.447 0.000000 10.44735 
1 1 1   13    4   15 o  125.157   8.5358 13091.32  1720.89 13091.32  1720.89   0.0000   0.0000  125.157   8.5358  ?   ?  0.000000 8.535766 
1 1 1   13    5    0 o  127.569   8.0126 13457.94  1648.03   0.0000   0.0000 13457.94  1648.03  ?   ?   127.569   8.0126 0.000000 8.012635 
1 1 1   13    5    1 o   63.272   10.093  3405.95  1000.13   0.0000   0.0000  3405.95  1000.13  ?   ?    63.272   10.093 0.000000 10.09328 
1 1 1   13    5    2 o  204.692   6.9269 34371.59  2297.71 33382.00  3214.03 35406.05  3286.07  200.446   9.8946  206.471   9.8212 -6.025208 13.94123 
1 1 1   13    5    3 o   80.826   8.0817  5430.77  1044.35  4761.25  2357.71  5594.21  1164.86   71.975   19.659   81.820   8.9303 -9.845840 21.59196 
1 1 1   13    5    4 o   83.098   6.2800  5677.32  839.432  5179.67  1165.14  6214.42  1210.43   78.651   9.3231   86.391   8.7674 -7.740936 12.79791 
1 1 1   13    5    5 o   65.835   7.2096  3591.70  756.594  3533.32  1016.89  3664.11  1132.38   64.633   10.034   65.569   11.050 -0.9361649 14.92597 
1 1 1   13    5    6 o  133.931   7.8759 14770.33  1701.87 15339.85  2446.39 14236.23  2369.08  135.394   11.252  130.373   11.326 5.020905 15.96494 
1 1 1   13    5    7 o  171.803   11.439 24708.59  3166.51 25562.49  4277.11 23672.90  4710.43  172.520   15.463  164.372   17.977 8.147888 23.71217 
1 1 1   13    5    8 o   30.572   11.100  657.365  710.136  699.097  922.132  596.547  1113.20   33.135   12.532   34.167   13.533 -1.031685 18.44428 
1 1 1   13    5    9 o   39.660   12.308  1338.86  873.620  1381.52  1806.33  1325.84  998.121   45.241   17.435   40.013   13.232 5.227959 21.88759 
1 1 1   13    5   10 o   58.061   9.8137  2883.22  890.458  2051.00  1692.36  3201.83  1047.12   49.590   17.221   60.883   11.019 -11.29295 20.44477 
1 1 1   13    5   11 o   64.141   16.527  3779.34  1728.51  3779.34  1728.51   0.0000   0.0000   64.141   16.527  ?   ?  0.000000 16.52692 
1 1 1   13    5   12 o   28.304   10.431  559.782  630.486  455.108  1333.35  589.927  715.535   34.746   14.418   29.550   11.068 5.195318 18.17624 
1 1 1   13    5   13 o  116.840   7.2365 11339.36  1363.43 11108.89  2129.52 11499.47  1774.91  113.413   11.758  116.661   9.4702 -3.247749 15.09728 
1 1 1   13    6    0 o   92.115   8.7379  7068.69  1288.74  7603.35  2334.09  6834.21  1545.71   92.746   16.115   89.911   10.826 2.834869 19.41354 
1 1 1   13    6    1 o   86.985   17.767  6804.94  2419.74  6804.94  2419.74   0.0000   0.0000   86.985   17.767  ?   ?  0.000000 17.76653 
1 1 1   13    6    2 o  145.917   11.228 17856.27  2634.58   0.0000   0.0000 17856.27  2634.58  ?   ?   145.917   11.228 0.000000 11.22782 
1 1 1   13    6    3 o  153.333   9.3843 19486.65  2320.58 17408.68  3856.71 20665.90  2905.37  141.224   17.208  157.056   11.495 -15.83195 20.69416 
1 1 1   13    6    4 o   46.951   14.112  1886.67  1160.58 -522.0041  3008.56  2307.77  1257.95   45.861   20.340   51.485   14.474 -5.623917 24.96388 
1 1 1   13    6    5 o  143.644   9.7407 17126.15  2254.01 12396.42  3842.75 19606.98  2783.06  117.018   21.038  153.129   11.295 -36.11150 23.87819 
1 1 1   13    6    7 o   31.343   13.107  227.667  1114.25   0.0000   0.0000  227.667  1114.25  ?   ?    31.343   13.107 0.000000 13.10705 
1 1 1   13    6    8 f  136.024   11.289 15691.25  2465.90   0.0000   0.0000 15691.25  2465.90  ?   ?   136.024   11.289 0.000000 11.28878 
1 1 1   13    6    9 o   90.305   7.9964  6789.93  1158.11  6383.87  2108.76  6965.29  1385.81   84.310   16.020   90.967   9.5429 -6.656952 18.64700 
1 1 1   13    6   10 o   51.789   9.5680  2306.84  773.422  2232.58  1297.34  2347.78  963.326   50.051   14.893   51.650   11.771 -1.599243 18.98301 
1 1 1   13    6   11 o   31.018   10.802  751.205  666.115  881.458  1273.94  702.193  781.451   37.299   14.567   31.434   11.608 5.865297 18.62608 
1 1 1   13    6   12 f   58.390   15.424  3154.62  1481.20  3189.13  1566.54  2863.58  4549.69   58.518   16.041   61.939   26.225 -3.421810 30.74235 
1 1 1   13    6   13 o   66.641   28.916  2906.94  5788.27   0.0000   0.0000  2906.94  5788.27  ?   ?    66.641   28.916 0.000000 28.91627 
1 1 1   13    7    0 o  173.470   10.076 25011.72  2820.27 20539.88  4439.93 28036.50  3651.57  152.780   18.297  182.526   12.419 -29.74561 22.11365 
1 1 1   13    7    1 o  130.844   8.7319 14159.39  1840.84 14414.50  3194.25 14032.53  2252.52  129.265   15.561  129.553   10.828 -0.2881165 18.95802 
1 1 1   13    7    2 o  107.127   9.6804  9554.75  1662.39  6136.56  3250.36 10765.61  1934.56   81.171   23.416  113.456   10.646 -32.28532 25.72237 
1 1 1   13    7    3 o  165.412   12.801 23057.93  3404.54   0.0000   0.0000 23057.93  3404.54  ?   ?   165.412   12.801 0.000000 12.80057 
1 1 1   13    7    4 o  206.527   11.803 35735.36  3933.75 46373.55  5659.07 25789.01  5471.96  233.010   15.068  169.944   20.269 63.06639 25.25616 
1 1 1   13    7    5 o   39.069   11.976  1288.85  830.107  1302.14  1151.31  1274.46  1197.97   40.816   14.202   40.841   14.466 -0.2505112E-01 20.27249 
1 1 1   13    7    6 o  143.981   7.3281 17104.35  1704.18 18059.13  2722.35 16489.11  2185.33  146.025   11.600  140.435   9.6613 5.590042 15.09630 
1 1 1   13    7    7 o  184.731   7.9692 28220.49  2385.68 27191.08  3866.36 28853.38  3031.60  177.561   13.539  185.396   10.129 -7.835571 16.90851 
1 1 1   13    7    8 o  125.319   7.2948 12982.42  1475.04 12526.94  2309.24 13296.35  1917.11  121.122   11.919  125.992   9.4587 -4.869308 15.21633 
1 1 1   13    7    9 o  116.038   10.014 11373.81  1864.70 11024.36  2087.56 12753.35  4147.75  113.498   11.509  113.704   23.294 -0.2060165 25.98176 
1 1 1   13    7   10 o   30.580   13.194   44.248  1191.60   15.112  1245.04  361.986  4111.52   31.016   13.435   52.368   23.464 -21.35234 27.03800 
1 1 1   13    7   11 o   53.218   23.995  260.448  4376.31   0.0000   0.0000  260.448  4376.31  ?   ?    53.218   23.995 0.000000 23.99549 
1 1 1   13    7   12 o   59.721   10.810  3100.08  1007.65  1932.29  1931.87  3536.53  1181.03   49.119   18.228   63.466   11.921 -14.34700 21.78036 
1 1 1   13    8    0 o  105.456   9.9369  9274.28  1678.14 11169.61  2130.17  6173.73  2724.52  115.270   11.559   82.198   20.518 33.07175 23.55003 
1 1 1   13    8    1 o  177.391   7.9089 25839.31  2273.53 26209.40  3797.66 25632.57  2838.38  176.033   13.414  175.716   10.009 0.3176880 16.73653 
1 1 1   13    8    2 o   67.504   11.995  3915.98  1264.12  4426.07  1721.47  3319.02  1862.30   70.770   15.444   61.042   17.758 9.727509 23.53418 
1 1 1   13    8    3 o  104.874   11.675  9316.54  1950.45  9316.54  1950.45   0.0000   0.0000  104.874   11.675  ?   ?  0.000000 11.67477 
1 1 1   13    8    4 o  140.258   10.221 16494.45  2307.15 16699.97  2706.66 15948.29  4412.27  140.241   12.026  130.799   21.568 9.442352 24.69435 
1 1 1   13    8    5 o   60.521   13.959  3264.57  1341.08  3446.12  1453.75  2227.56  3474.34   61.975   14.698   58.091   23.597 3.883858 27.80009 
1 1 1   13    8    6 o  132.556   11.920 14995.88  2533.26 14995.88  2533.26   0.0000   0.0000  132.556   11.920  ?   ?  0.000000 11.92050 
1 1 1   13    8    7 o  204.657   11.266 35442.52  3722.15 37509.68  4758.85 32185.19  5973.72  207.997   14.203  186.714   20.057 21.28334 24.57706 
1 1 1   13    8    8 o  131.411   10.184 14616.94  2151.76 14136.21  2484.95 16057.70  4301.93  128.103   12.114  129.270   21.276 -1.166809 24.48313 
1 1 1   13    8    9 o   30.618   10.958  706.812  689.074  679.167  1033.13  728.966  924.836   33.501   13.108   32.963   12.531 0.5380440 18.13410 
1 1 1   13    8   10 o  134.425   7.2156 15016.24  1566.08 14851.97  2077.70 15232.34  2383.14  132.333   9.7574  133.133   11.149 -0.7995758 14.81556 
1 1 1   13    8   11 o   20.751   9.9821 -1383.0360  986.241 -1989.0570  1840.33 -1138.8650  1168.15   29.503   14.040   24.363   11.471 5.139902 18.13089 
1 1 1   13    9    0 o   43.120   18.505  231.253  2319.86   0.0000   0.0000  231.253  2319.86  ?   ?    43.120   18.505 0.000000 18.50524 
1 1 1   13    9    1 o   88.853   11.005  6698.00  1550.66  7090.51  1771.26  5410.10  3208.46   90.950   12.336   75.340   23.620 15.60964 26.64759 
1 1 1   13    9    2 o   46.796   15.711  1838.10  1406.02  1838.10  1406.02   0.0000   0.0000   46.796   15.711  ?   ?  0.000000 15.71067 
1 1 1   13    9    3 o  119.541   10.354 12058.25  1985.98 12057.26  2287.66 12061.28  4001.22  118.710   12.059  111.622   22.888 7.087883 25.87087 
1 1 1   13    9    4 o  124.373   7.4170 12801.99  1488.09 11916.24  1922.78 14124.87  2349.83  118.931   10.071  128.900   11.366 -9.968887 15.18577 
1 1 1   13    9    5 o   31.563   11.433  717.552  752.804  676.087  1134.17  750.206  1006.48   34.830   13.702   34.265   13.061 0.5655594 18.93000 
1 1 1   13    9    6 o  140.891   6.8096 16349.34  1554.75 16963.64  2160.15 15689.08  2239.50  142.178   9.4290  136.303   10.213 5.874161 13.90014 
1 1 1   13    9    7 o   97.816   7.0700  7954.51  1113.13  7962.80  1595.00  7946.63  1554.21   96.492   10.363   96.525   10.085 -0.3346252E-01 14.45997 
1 1 1   13    9    8 o  106.157   7.3799  9406.03  1261.68  9186.36  1800.48  9617.97  1768.51  103.138   10.939  105.836   10.448 -2.697624 15.12703 
1 1 1   13    9    9 o   29.326   11.696  430.980  836.984  453.105  1254.33  413.222  1123.75   34.013   14.038   32.391   13.318 1.622677 19.35050 
1 1 1   13    9   10 o  121.543   10.123 12528.47  1975.67 16317.54  3787.29 11111.87  2315.73  132.875   18.056  112.876   12.891 19.99868 22.18569 
1 1 1   13   10    0 o  129.456   10.270 14120.62  2136.84 14120.62  2136.84   0.0000   0.0000  129.456   10.270  ?   ?  0.000000 10.27013 
1 1 1   13   10    1 o  118.512   7.1250 11608.02  1362.00 11245.29  1913.52 11980.51  1939.06  115.398   10.342  119.231   10.132 -3.833420 14.47793 
1 1 1   13   10    2 o  171.972   7.2805 24371.60  2028.97 24769.67  2864.65 23970.87  2874.18  171.632   10.348  168.702   10.567 2.929764 14.78961 
1 1 1   13   10    3 o  149.587   7.5327 18511.50  1820.14 18053.59  2593.27 18956.09  2555.27  146.015   11.041  149.894   10.588 -3.878891 15.29723 
1 1 1   13   10    4 o   78.553   9.1882  5213.41  1147.54  5336.32  1572.18  5073.27  1678.78   78.024   12.884   75.425   14.257 2.598251 19.21625 
1 1 1   13   10    5 o   86.408   8.2587  6270.06  1142.36  5735.96  1529.10  6944.68  1718.52   81.064   12.003   89.228   12.205 -8.163879 17.11794 
1 1 1   13   10    6 o   88.507   7.6061  6562.38  1080.33  6152.30  1515.61  6985.93  1540.31   83.986   11.433   89.907   10.787 -5.920509 15.71888 
1 1 1   13   10    7 o   33.502   13.391  603.480  1099.41  575.208  3031.59  607.761  1179.72   47.488   20.761   34.300   13.814 13.18840 24.93694 
1 1 1   13   10    8 o   25.477   12.110 -1512.7750  1360.92 -6391.2109  4086.45 -904.2076  1443.31   38.533   18.927   28.842   13.298 9.690413 23.13153 
1 1 1   13   10    9 o  143.155   9.5425 17284.19  2201.04 46720.32  4930.61  9958.41  2459.73  231.813   13.180  105.543   14.787 126.2708 19.80835 
1 1 1   13   11    0 o   51.259   19.770  1917.09  2323.98  1708.52  3336.53  2113.63  3238.84   55.070   22.825   56.404   22.828 -1.333546 32.28202 
1 1 1   13   11    1 o   50.094   21.951  388.044  3406.66  388.044  3406.66   0.0000   0.0000   50.094   21.951  ?   ?  0.000000 21.95123 
1 1 1   13   11    2 o  197.053   11.363 33114.06  3613.08 33418.84  6180.61 32955.83  4453.25  187.700   20.662  193.827   14.278 -6.127014 25.11508 
1 1 1   13   11    3 f  100.282   12.504  8804.80  1987.87  7152.23  4610.03  9182.26  2203.23   79.305   28.347  101.694   13.719 -22.38877 31.49230 
1 1 1   13   11    4 o   72.710   15.271  4886.25  1742.06  3876.09  4527.27  5061.81  1887.38   64.627   26.671   73.455   16.283 -8.828300 31.24865 
1 1 1   13   11    5 o  141.388   10.071 17024.96  2292.49 17517.54  3982.52 16780.84  2803.56  136.016   18.552  138.474   12.633 -2.458466 22.44456 
1 1 1   13   11    6 o   51.718   16.400  2424.32  1542.77   0.0000   0.0000  2424.32  1542.77  ?   ?    51.718   16.400 0.000000 16.40039 
1 1 1   13   11    7 o  140.596   9.5943 16675.40  2172.90 26798.80  5096.76 14426.69  2402.14  169.562   18.868  129.577   11.561 39.98537 22.12872 
1 1 1   13   12    0 o   97.033   13.384  8354.52  2048.54   0.0000   0.0000  8354.52  2048.54  ?   ?    97.033   13.384 0.000000 13.38401 
1 1 1   13   12    2 o   94.970   29.971 10990.03  5157.05 10990.03  5157.05   0.0000   0.0000   94.970   29.971  ?   ?  0.000000 29.97104 
1 1 1   13   12    3 o  175.797   11.633 26594.98  3295.34 28032.33  6229.42 26036.46  3883.16  166.323   23.790  171.638   14.085 -5.315308 27.64687 
1 1 1   13   12    4 o   21.961   10.689 -2013.2570  1217.93 -2220.5730  1736.46 -1812.5140  1708.71   27.667   13.293   28.590   13.583 -0.9225712 19.00559 
1 1 1   13   12    5 o  156.344   8.4599 20427.88  2135.43 20632.52  2829.04 20156.87  3255.58  155.284   11.320  151.920   13.360 3.364426 17.51084 
1 1 1   13   13    0 o   68.466   26.710  4512.72  4279.51   0.0000   0.0000  4512.72  4279.51  ?   ?    68.466   26.710 0.000000 26.70971 
1 1 1   13   13    1 o   53.146   24.430 -879.4235  4821.34   0.0000   0.0000 -879.4235  4821.34  ?   ?    53.146   24.430 0.000000 24.42990 
1 1 1   13   13    2 o   98.669   15.967  8832.39  2465.79  8355.26  2666.98 11641.76  6471.50   94.552   18.064   95.915   33.655 -1.362869 38.19685 
1 1 1   13   13    3 o  146.290   15.030 19076.27  3512.44 19076.27  3512.44   0.0000   0.0000  146.290   15.030  ?   ?  0.000000 15.02987 
1 1 1   14  -14    0 o  100.507   4.7535  8271.17  774.222  7985.04  1048.47  8614.27  1148.13   98.060   6.6370  101.727   7.0073 -3.667381 9.651598 
1 1 1   14  -14    1 o   87.906   9.2461  6565.61  1297.41   0.0000   0.0000  6565.61  1297.41  ?   ?    87.906   9.2461 0.000000 9.246138 
1 1 1   14  -14    2 o   99.446   6.0730  8171.83  973.997 11489.88  1863.19  6924.10  1142.55  116.184   9.9931   90.914   7.8315 25.26989 12.69624 
1 1 1   14  -14    3 o   94.393   4.9035  7312.87  747.488  4214.11  1088.81 10075.33  1028.03   70.075   9.8609  110.584   5.7565 -40.50957 11.41816 
1 1 1   14  -14    4 o  142.503   11.248 17416.73  2576.37 17416.73  2576.37   0.0000   0.0000  142.503   11.248  ?   ?  0.000000 11.24797 
1 1 1   14  -14    5 o   92.435   6.6200  7082.79  985.065   0.0000   0.0000  7082.79  985.065  ?   ?    92.435   6.6200 0.000000 6.619972 
1 1 1   14  -13    0 o  101.353   5.4601  8475.22  893.485  7801.87  1025.41 10598.73  1820.96   96.840   6.5730  111.002   10.239 -14.16132 12.16685 
1 1 1   14  -13    1 o   89.618   8.6193  6808.91  1236.33   0.0000   0.0000  6808.91  1236.33  ?   ?    89.618   8.6193 0.000000 8.619335 
1 1 1   14  -13    2 o   66.884   4.6764  3681.38  503.677  3549.75  676.279  3845.34  754.783   65.209   6.4858   67.744   6.9751 -2.534470 9.524532 
1 1 1   14  -13    4 o   79.261   9.4738  5360.53  1192.73  5360.53  1192.73   0.0000   0.0000   79.261   9.4738  ?   ?  0.000000 9.473754 
1 1 1   14  -13    5 o   86.362   8.1954  6262.77  1133.22   0.0000   0.0000  6262.77  1133.22  ?   ?    86.362   8.1954 0.000000 8.195355 
1 1 1   14  -12    0 o   58.304   5.3998  2816.49  504.400  2770.66  765.549  2851.66  670.519   56.898   8.5685   58.159   7.2734 -1.261166 11.23929 
1 1 1   14  -12    1 o   33.018   9.7037  941.518  553.585   0.0000   0.0000  941.518  553.585  ?   ?    33.018   9.7037 0.000000 9.703667 
1 1 1   14  -12    2 o   48.699   13.478  2151.81  1099.78   0.0000   0.0000  2151.81  1099.78  ?   ?    48.699   13.478 0.000000 13.47811 
1 1 1   14  -12    3 o   54.911   12.155  2698.37  1053.07  2211.60  3117.18  2761.08  1118.85   54.528   22.273   55.346   12.739 -0.8188095 25.65868 
1 1 1   14  -12    4 o  137.444   6.5607 15614.45  1461.28 15513.39  1928.75 15750.62  2238.86  135.669   8.8208  135.800   10.249 -0.1309662 13.52216 
1 1 1   14  -12    6 f  103.332   15.707  9774.14  2547.38  9774.14  2547.38   0.0000   0.0000  103.332   15.707  ?   ?  0.000000 15.70711 
1 1 1   14  -11    0 o   67.115   5.6256  3718.01  606.201  4210.94  857.024  3224.44  857.571   70.956   7.5702   61.617   8.8419 9.339195 11.63985 
1 1 1   14  -11    1 o  129.059   9.8163 14041.66  2037.62   0.0000   0.0000 14041.66  2037.62  ?   ?   129.059   9.8163 0.000000 9.816255 
1 1 1   14  -11    2 o   63.199   6.6535  3322.08  671.188  3677.74  1152.30  3139.44  825.725   65.070   11.340   60.892   8.6079 4.178452 14.23691 
1 1 1   14  -11    3 f  169.508   9.5998 24113.33  2626.15 31722.22  5207.49 21518.25  3041.19  187.547   17.330  158.622   11.918 28.92487 21.03267 
1 1 1   14  -11    4 o   88.697   5.1591  6456.48  738.335  7237.42  1357.30  6128.27  879.911   92.716   9.1532   86.122   6.3496 6.593987 11.13993 
1 1 1   14  -11    5 o  105.949   6.2726  9258.31  1072.16   0.0000   0.0000  9258.31  1072.16  ?   ?   105.949   6.2726 0.000000 6.272562 
1 1 1   14  -11    6 o   74.483   6.6656  4607.18  796.038  5089.47  1639.56  4458.42  910.564   75.505   13.912   72.926   7.8274 2.578941 15.96308 
1 1 1   14  -10    0 o  101.484   10.685  8777.07  1730.78  8777.07  1730.78   0.0000   0.0000  101.484   10.685  ?   ?  0.000000 10.68468 
1 1 1   14  -10    1 o   61.695   7.8817  3200.17  769.996   0.0000   0.0000  3200.17  769.996  ?   ?    61.695   7.8817 0.000000 7.881693 
1 1 1   14  -10    2 o   74.907   5.4403  4617.15  655.886  4709.06  1253.21  4582.48  769.721   74.071   10.755   74.395   6.4484 -0.3236084 12.53990 
1 1 1   14  -10    3 o  213.487   10.500 38327.59  3632.50 38317.04  5569.92 38335.41  4791.71  207.248   16.727  210.020   14.162 -2.772293 21.91686 
1 1 1   14  -10    4 o  100.113   5.1799  8214.79  837.482  8262.04  1417.45  8189.45  1038.04   99.311   8.9020   99.643   6.4634 -0.3317871 11.00095 
1 1 1   14  -10    5 o  141.538   6.7532 16470.60  1548.97 15346.35  2041.44 17996.12  2378.01  135.429   9.3593  146.337   10.089 -10.90781 13.76201 
1 1 1   14  -10    6 o  115.113   9.0233 11078.93  1669.76   0.0000   0.0000 11078.93  1669.76  ?   ?   115.113   9.0233 0.000000 9.023283 
1 1 1   14  -10    7 o  100.804   9.1225  8526.50  1474.07   0.0000   0.0000  8526.50  1474.07  ?   ?   100.804   9.1225 0.000000 9.122538 
1 1 1   14   -9    0 o  110.635   9.7387 10278.86  1728.22 10278.86  1728.22   0.0000   0.0000  110.635   9.7387  ?   ?  0.000000 9.738668 
1 1 1   14   -9    1 o   53.808   12.586  2549.15  1077.87  2549.15  1077.87   0.0000   0.0000   53.808   12.586  ?   ?  0.000000 12.58561 
1 1 1   14   -9    2 o   77.758   6.7717  5002.78  844.774  5583.90  1257.69  4525.07  1140.30   81.332   9.7358   73.060   9.8851 8.272308 13.87446 
1 1 1   14   -9    3 o  188.984   9.0462 29663.21  2770.43 36007.22  4538.94 25896.43  3497.50  204.569   13.772  174.297   12.465 30.27187 18.57516 
1 1 1   14   -9    4 o  210.432   10.264 37063.93  3500.25 37063.93  3500.25   0.0000   0.0000  210.432   10.264  ?   ?  0.000000 10.26434 
1 1 1   14   -9    5 o   32.301   7.5615  894.616  388.816  517.304  865.273  990.079  435.232   30.660   11.997   33.942   8.0370 -3.281757 14.43987 
1 1 1   14   -9    6 o  138.458   7.0392 15817.71  1574.22   0.0000   0.0000 15817.71  1574.22  ?   ?   138.458   7.0392 0.000000 7.039200 
1 1 1   14   -9    7 o  100.485   8.4759  8416.53  1367.33   0.0000   0.0000  8416.53  1367.33  ?   ?   100.485   8.4759 0.000000 8.475945 
1 1 1   14   -9    8 o  128.579   6.8686 13628.23  1426.00   0.0000   0.0000 13628.23  1426.00  ?   ?   128.579   6.8686 0.000000 6.868596 
1 1 1   14   -9    9 o  169.541   11.414 24407.07  3117.63   0.0000   0.0000 24407.07  3117.63  ?   ?   169.541   11.414 0.000000 11.41375 
1 1 1   14   -8    0 o   76.416   5.7719  4796.85  709.480  7492.95  1174.13  3246.24  890.427   95.177   7.6778   62.040   9.1296 33.13718 11.92890 
1 1 1   14   -8    1 o   64.508   6.2069  3433.83  640.841  5626.99  1196.84  2552.32  758.777   82.024   9.1606   54.959   8.8178 27.06553 12.71493 
1 1 1   14   -8    2 o   27.548   7.6164  642.537  351.397  1192.65  869.386  535.117  384.177   38.096   12.336   25.718   8.1871 12.37806 14.80560 
1 1 1   14   -8    3 o  108.226   6.3640  9617.52  1111.21   0.0000   0.0000  9617.52  1111.21  ?   ?   108.226   6.3640 0.000000 6.363954 
1 1 1   14   -8    5 o  103.934   5.0982  8814.94  858.669  8474.56  1414.68  9013.49  1080.46  100.865   8.7413  104.697   6.3990 -3.831459 10.83317 
1 1 1   14   -8    6 f  190.202   6.3962 29664.86  1971.48 29584.36  2993.55 29726.52  2619.86  188.182   9.8506  189.525   8.5301 -1.342865 13.03065 
1 1 1   14   -8    7 o   65.670   6.2832  3568.00  660.496  2966.16  1108.32  3899.46  822.508   58.211   12.142   68.380   7.5485 -10.16833 14.29714 
1 1 1   14   -8    8 o  110.677   6.3785 10079.15  1139.17 10401.74  1701.42  9817.04  1533.66  111.418   9.5144  108.480   8.8000 2.938194 12.96012 
1 1 1   14   -8    9 o   75.442   9.5340  4804.58  1139.56  4804.58  1139.56   0.0000   0.0000   75.442   9.5340  ?   ?  0.000000 9.534010 
1 1 1   14   -8   11 o  124.285   9.3762 13005.89  1874.53   0.0000   0.0000 13005.89  1874.53  ?   ?   124.285   9.3762 0.000000 9.376200 
1 1 1   14   -8   12 o  124.898   9.3761 13142.94  1883.88   0.0000   0.0000 13142.94  1883.88  ?   ?   124.898   9.3761 0.000000 9.376124 
1 1 1   14   -8   13 o   53.448   7.3066  2396.98  616.276   0.0000   0.0000  2396.98  616.276  ?   ?    53.448   7.3066 0.000000 7.306602 
1 1 1   14   -7    0 o   56.809   10.253  2754.11  909.195  2754.11  909.195   0.0000   0.0000   56.809   10.253  ?   ?  0.000000 10.25339 
1 1 1   14   -7    1 o  118.397   6.7626 11511.07  1292.14 11080.10  1908.93 11875.51  1755.42  115.134   10.342  119.621   9.1244 -4.487617 13.79144 
1 1 1   14   -7    2 o  162.363   7.9183 21655.78  2083.41   0.0000   0.0000 21655.78  2083.41  ?   ?   162.363   7.9183 0.000000 7.918273 
1 1 1   14   -7    3 o   43.175   6.9243  1563.25  468.096  1889.48  857.637  1424.83  558.643   46.725   11.422   40.847   8.7057 5.877842 14.36184 
1 1 1   14   -7    4 o  219.091   9.3293 39638.34  3312.29 48879.16  5029.75 32562.04  4401.44  240.909   12.931  195.879   13.957 45.03011 19.02666 
1 1 1   14   -7    5 o  190.032   7.2691 29617.66  2238.54 33607.13  2989.34 24524.36  3377.67  201.719   9.1448  170.622   12.298 31.09695 15.32573 
1 1 1   14   -7    6 o  142.299   7.4849 16680.39  1719.95 15448.75  2408.77 17961.54  2456.71  135.618   11.056  146.579   10.410 -10.96057 15.18612 
1 1 1   14   -7    7 o  124.560   9.1449 12926.05  1833.01  6346.12  4193.60 14480.07  2038.01   80.329   27.132  131.683   9.6169 -51.35360 28.78585 
1 1 1   14   -7    8 o  101.612   6.2180  8493.68  1018.97  6150.20  2667.92  8893.91  1102.56   80.756   20.384  103.895   6.5827 -23.13833 21.42093 
1 1 1   14   -7    9 o  121.221   5.6445 12018.44  1108.81 12238.67  2009.19 11921.99  1329.61  120.593   10.382  120.282   6.8496 0.3103485 12.43834 
1 1 1   14   -7   10 o  108.968   6.9670  9797.33  1223.83  7693.77  1837.02 11475.99  1641.03   94.682   12.261  117.405   8.6870 -22.72358 15.02620 
1 1 1   14   -7   11 o   67.839   5.8346  3798.48  635.185  4263.07  1076.81  3550.56  786.612   70.853   9.6277   65.153   7.5926 5.699829 12.26129 
1 1 1   14   -7   12 o  155.979   11.420 20820.73  2866.65 20820.73  2866.65   0.0000   0.0000  155.979   11.420  ?   ?  0.000000 11.42040 
1 1 1   14   -7   13 o   54.671   21.645  2190.66  2846.72   0.0000   0.0000  2190.66  2846.72  ?   ?    54.671   21.645 0.000000 21.64463 
1 1 1   14   -7   14 o   96.158   9.0134  7749.10  1388.15  7688.62  1504.08  8096.65  3605.71   95.471   9.8639   90.137   24.183 5.333641 26.11741 
1 1 1   14   -6    0 o  214.741   9.5713 38170.04  3330.73 37644.35  4759.95 38674.39  4662.31  210.309   14.047  213.537   13.543 -3.227081 19.51279 
1 1 1   14   -6    1 o  175.796   12.086 25990.44  3422.09 25990.44  3422.09   0.0000   0.0000  175.796   12.086  ?   ?  0.000000 12.08569 
1 1 1   14   -6    2 o  117.808   9.8749 11565.02  1867.82 11565.02  1867.82   0.0000   0.0000  117.808   9.8749  ?   ?  0.000000 9.874862 
1 1 1   14   -6    3 o   81.067   14.587  5716.12  1845.85  5716.12  1845.85   0.0000   0.0000   81.067   14.587  ?   ?  0.000000 14.58696 
1 1 1   14   -6    4 o   74.635   7.7680  4618.31  925.755   0.0000   0.0000  4618.31  925.755  ?   ?    74.635   7.7680 0.000000 7.767964 
1 1 1   14   -6    6 o  287.216   19.891 72897.41  9201.22 72897.41  9201.22   0.0000   0.0000  287.216   19.891  ?   ?  0.000000 19.89126 
1 1 1   14   -6    7 o  154.322   7.6430 19569.16  1911.39 21195.92  2741.64 18030.74  2666.17  159.226   10.687  146.527   11.316 12.69888 15.56497 
1 1 1   14   -6    8 o  119.963   5.6384 11762.51  1096.12  9802.75  1682.85 13206.63  1444.59  108.201   9.7005  126.612   7.0689 -18.41083 12.00286 
1 1 1   14   -6    9 o   75.190   5.5575  4647.48  672.362  3470.84  1272.16  5103.56  792.020   62.880   12.917   78.665   6.2649 -15.78496 14.35589 
1 1 1   14   -6   10 o  143.606   10.521 17324.27  2431.29   0.0000   0.0000 17324.27  2431.29  ?   ?   143.606   10.521 0.000000 10.52062 
1 1 1   14   -6   11 o  112.723   19.050 11650.16  3355.89   0.0000   0.0000 11650.16  3355.89  ?   ?   112.723   19.050 0.000000 19.05008 
1 1 1   14   -6   12 o   33.137   11.244  878.789  720.264  808.117  747.695  1789.27  2683.71   32.479   11.437   51.891   20.858 -19.41241 23.78740 
1 1 1   14   -6   13 o   82.202   6.3930  5594.40  844.911  5466.81  1323.64  5682.14  1097.62   79.850   10.482   82.239   8.3519 -2.389275 13.40285 
1 1 1   14   -6   14 o  108.214   5.2416  9574.16  919.190  9744.93  1236.94  9363.55  1373.64  108.560   7.0697  106.090   8.0499 2.469978 10.71364 
1 1 1   14   -6   15 o   20.171   7.9563  194.127  383.325  1214.50  969.492   5.0517  417.332   38.624   13.045   18.524   7.8965 20.09994 15.24918 
1 1 1   14   -5    0 o  163.430   8.0841 22001.37  2141.01   0.0000   0.0000 22001.37  2141.01  ?   ?   163.430   8.0841 0.000000 8.084091 
1 1 1   14   -5    1 o  140.759   10.834 16607.44  2452.32   0.0000   0.0000 16607.44  2452.32  ?   ?   140.759   10.834 0.000000 10.83419 
1 1 1   14   -5    2 o   37.872   11.009  1221.29  716.013  1221.29  716.013   0.0000   0.0000   37.872   11.009  ?   ?  0.000000 11.00889 
1 1 1   14   -5    3 o  127.953   10.143 13651.40  2085.85 13651.40  2085.85   0.0000   0.0000  127.953   10.143  ?   ?  0.000000 10.14262 
1 1 1   14   -5    4 o   79.625   4.9228  5183.27  632.091  4304.01  1033.15  5709.27  799.097   71.709   9.0951   83.419   5.9503 -11.70971 10.86863 
1 1 1   14   -5    5 o  187.000   8.6614 28773.41  2624.73   0.0000   0.0000 28773.41  2624.73  ?   ?   187.000   8.6614 0.000000 8.661386 
1 1 1   14   -5    6 o   99.702   8.4728  8229.18  1355.97   0.0000   0.0000  8229.18  1355.97  ?   ?    99.702   8.4728 0.000000 8.472761 
1 1 1   14   -5    7 f  338.340   24.982 105804.40 13600.31 105804.40 13600.31   0.0000   0.0000  338.340   24.982  ?   ?  0.000000 24.98166 
1 1 1   14   -5    8 o   27.159   10.558  398.030  666.802 -3284.0720  2303.77  734.702  696.619   31.257   15.091   31.395   11.041 -0.1383820 18.69860 
1 1 1   14   -5    9 o  191.951   13.062 31427.76  4038.94   0.0000   0.0000 31427.76  4038.94  ?   ?   191.951   13.062 0.000000 13.06203 
1 1 1   14   -5   10 o  105.415   9.5631  9313.95  1615.87   0.0000   0.0000  9313.95  1615.87  ?   ?   105.415   9.5631 0.000000 9.563132 
1 1 1   14   -5   11 o  117.489   10.423 11619.88  1963.92 11619.88  1963.92   0.0000   0.0000  117.489   10.423  ?   ?  0.000000 10.42325 
1 1 1   14   -5   12 o  218.876   9.4940 40007.48  3367.46 43154.63  4822.34 37012.34  4704.45  223.760   13.360  206.426   14.149 17.33374 19.45961 
1 1 1   14   -5   13 o  169.733   8.2713 23976.42  2275.09 22652.21  3266.82 25223.51  3170.27  161.825   12.556  171.700   11.460 -9.875198 16.99906 
1 1 1   14   -5   14 o   19.700   8.3926   11.561  470.888 -262.9622  960.031   98.530  540.353   25.870   11.481   21.913   9.1425 3.956758 14.67620 
1 1 1   14   -5   15 o  218.001   7.3317 39175.85  2590.10 54377.96  4123.24 29267.16  3328.85  254.991   9.9783  186.103   11.088 68.88800 14.91695 
1 1 1   14   -4    0 o  109.273   4.9526  9738.76  876.999  9422.32  1374.32  9956.14  1139.07  106.635   8.0115  110.061   6.4142 -3.425880 10.26289 
1 1 1   14   -4    1 o   16.975   6.6232  144.177  263.162   0.0000   0.0000  144.177  263.162  ?   ?    16.975   6.6232 0.000000 6.623151 
1 1 1   14   -4    2 o  103.674   6.2388  8825.19  1043.27   0.0000   0.0000  8825.19  1043.27  ?   ?   103.674   6.2388 0.000000 6.238800 
1 1 1   14   -4    3 o  150.712   7.6134 18703.66  1853.42 17787.20  2681.19 19542.36  2564.93  145.497   11.464  153.016   10.406 -7.519318 15.48257 
1 1 1   14   -4    4 o   70.847   9.6402  4221.84  1078.05  4221.84  1078.05   0.0000   0.0000   70.847   9.6402  ?   ?  0.000000 9.640155 
1 1 1   14   -4    5 o  120.044   9.9184 11992.39  1912.19 11992.39  1912.19   0.0000   0.0000  120.044   9.9184  ?   ?  0.000000 9.918374 
1 1 1   14   -4    6 o   42.693   8.6496  1551.51  577.913   0.0000   0.0000  1551.51  577.913  ?   ?    42.693   8.6496 0.000000 8.649597 
1 1 1   14   -4    7 o  175.103   9.0483 25328.52  2558.76   0.0000   0.0000 25328.52  2558.76  ?   ?   175.103   9.0483 0.000000 9.048325 
1 1 1   14   -4    8 o   85.006   9.1470  6032.81  1240.20  6629.24  1409.41  3986.68  2610.51   88.923   9.9512   66.621   21.356 22.30166 23.56044 
1 1 1   14   -4    9 o   26.937   10.207  443.991  612.413   0.0000   0.0000  443.991  612.413  ?   ?    26.937   10.207 0.000000 10.20712 
1 1 1   14   -4   10 o  139.114   6.5502 15879.26  1476.66 16272.26  2407.47 15642.24  1869.66  138.980   10.774  137.263   8.4463 1.716766 13.68977 
1 1 1   14   -4   11 o  114.783   6.7513 10850.74  1250.28 10796.42  1362.19 11141.20  3149.79  114.312   7.3930  111.110   18.118 3.202423 19.56815 
1 1 1   14   -4   12 o  242.168   9.0334 48780.50  3545.06 49239.08  4208.10 47659.41  6579.66  242.020   10.729  230.514   17.750 11.50647 20.74107 
1 1 1   14   -4   13 o  109.186   9.3290 10055.71  1634.81   0.0000   0.0000 10055.71  1634.81  ?   ?   109.186   9.3290 0.000000 9.328978 
1 1 1   14   -4   14 o  101.158   25.676 10577.55  4216.21   0.0000   0.0000 10577.55  4216.21  ?   ?   101.158   25.676 0.000000 25.67558 
1 1 1   14   -4   15 o  118.955   11.842 12086.81  2252.41 12086.81  2252.41   0.0000   0.0000  118.955   11.842  ?   ?  0.000000 11.84186 
1 1 1   14   -3    0 o  254.839   8.9457 53764.46  3694.33 54563.27  4567.56 52253.32  6282.28  255.309   11.040  245.265   15.892 10.04385 19.35000 
1 1 1   14   -3    1 o  109.125   5.0779  9715.14  897.965  8963.61  1417.38 10219.02  1160.59  103.857   8.4960  111.506   6.4504 -7.648560 10.66720 
1 1 1   14   -3    2 o   24.420   6.8532  502.615  282.269  359.347  649.456  535.981  313.419   26.486   10.385   25.261   7.2666 1.225874 12.67486 
1 1 1   14   -3    3 f   37.999   6.9140  1219.46  410.067   0.0000   0.0000  1219.46  410.067  ?   ?    37.999   6.9140 0.000000 6.913978 
1 1 1   14   -3    4 o   95.350   6.2766  7464.57  964.410   0.0000   0.0000  7464.57  964.410  ?   ?    95.350   6.2766 0.000000 6.276563 
1 1 1   14   -3    5 o  171.814   11.929 24750.54  3300.91 24750.54  3300.91   0.0000   0.0000  171.814   11.929  ?   ?  0.000000 11.92946 
1 1 1   14   -3    6 o   58.941   9.6919  2939.24  893.549  2939.24  893.549   0.0000   0.0000   58.941   9.6919  ?   ?  0.000000 9.691904 
1 1 1   14   -3    7 o  138.353   8.1419 15769.93  1817.41 13109.16  2165.47 22109.48  3342.55  125.304   10.769  162.052   12.833 -36.74714 16.75289 
1 1 1   14   -3    8 o  116.240   8.6073 11186.85  1609.82 12237.82  1904.44  8556.30  3012.98  121.240   9.7763   97.166   19.807 24.07458 22.08813 
1 1 1   14   -3    9 o  175.645   9.1742 25617.03  2602.26 24554.00  3404.83 27110.17  4035.27  170.249   12.427  177.831   14.119 -7.581497 18.80873 
1 1 1   14   -3   10 o  136.973   8.8993 15617.43  1964.65 15609.45  2424.50 15632.70  3352.81  135.944   11.102  133.339   15.825 2.604645 19.33153 
1 1 1   14   -3   13 o   74.759   26.410  5854.54  3990.30   0.0000   0.0000  5854.54  3990.30  ?   ?    74.759   26.410 0.000000 26.40978 
1 1 1   14   -3   14 o   40.613   8.4638  1419.45  538.971  1076.85  813.333  1687.69  719.670   36.120   11.944   43.960   10.285 -7.840534 15.76229 
1 1 1   14   -3   15 o  120.940   5.9040 11986.53  1157.10 11156.92  1533.70 13082.63  1762.91  115.795   8.2268  125.228   8.7418 -9.433167 12.00414 
1 1 1   14   -2    0 o   62.594   18.036  3553.00  1929.37  3553.00  1929.37   0.0000   0.0000   62.594   18.036  ?   ?  0.000000 18.03575 
1 1 1   14   -2    1 o  248.178   8.7331 50922.38  3512.26 51797.03  4354.94 49294.88  5940.54  248.993   10.793  238.771   15.435 10.22279 18.83456 
1 1 1   14   -2    2 o   36.953   9.1676  1174.39  546.342  1197.08  710.469  1141.55  854.641   37.478   10.987   37.373   12.238 0.1052132 16.44664 
1 1 1   14   -2    3 o   58.050   6.2901  2788.86  582.253  456.393  1832.47  3050.79  614.077   40.160   16.803   60.736   6.3322 -20.57657 17.95617 
1 1 1   14   -2    4 o  117.057   8.2747 11333.79  1559.54   0.0000   0.0000 11333.79  1559.54  ?   ?   117.057   8.2747 0.000000 8.274695 
1 1 1   14   -2    5 o  169.244   8.9460 23671.21  2444.84   0.0000   0.0000 23671.21  2444.84  ?   ?   169.244   8.9460 0.000000 8.945956 
1 1 1   14   -2    6 o   24.721   9.8671  262.272  596.039  262.272  596.039   0.0000   0.0000   24.721   9.8671  ?   ?  0.000000 9.867081 
1 1 1   14   -2    7 o  102.116   8.9427  8647.49  1464.93  8647.49  1464.93   0.0000   0.0000  102.116   8.9427  ?   ?  0.000000 8.942684 
1 1 1   14   -2    8 o   28.638   11.793  241.340  882.700  724.495  933.959 -3801.4050  2701.61   33.608   12.634   33.914   16.366 -0.3054962 20.67548 
1 1 1   14   -2    9 o  113.125   8.5612 10625.02  1557.84   0.0000   0.0000 10625.02  1557.84  ?   ?   113.125   8.5612 0.000000 8.561248 
1 1 1   14   -2   10 o  144.238   8.1983 17244.65  1908.37 14510.84  2830.53 19522.95  2583.98  129.684   13.675  152.416   10.526 -22.73219 17.25693 
1 1 1   14   -2   11 o  121.861   6.7102 12224.15  1320.02 14908.59  2479.56 11162.47  1559.35  132.622   11.656  115.928   8.3564 16.69328 14.34164 
1 1 1   14   -2   12 o   62.033   8.2477  3238.61  808.558  3729.60  1669.88  3088.24  924.112   64.012   16.110   60.094   9.8293 3.918442 18.87199 
1 1 1   14   -2   13 o  112.477   7.3915 10515.90  1339.76 12702.94  2235.34  9289.81  1673.69  121.601   11.479  104.593   9.9963 17.00870 15.22174 
1 1 1   14   -2   14 o   50.635   8.9815  2196.79  709.995  2402.86  1420.33  2128.14  819.766   51.683   15.629   49.385   10.563 2.298130 18.86374 
1 1 1   14   -2   15 o  131.809   7.4362 14377.69  1581.88 16560.14  2463.87 12847.22  2063.28  139.829   10.961  123.329   10.421 16.50008 15.12445 
1 1 1   14   -1    0 o   63.105   6.0504  3287.48  611.146  1738.75  2005.80  3445.97  641.656   49.094   18.504   64.591   6.2066 -15.49792 19.51681 
1 1 1   14   -1    1 o   27.807   10.971  383.710  728.979  778.616  2059.12  327.123  779.460   43.697   18.005   27.927   11.235 15.76953 21.22281 
1 1 1   14   -1    2 o   62.811   9.2382  3332.13  912.226  2912.80  1774.11  3482.84  1063.60   57.279   17.500   63.842   10.656 -6.563717 20.48909 
1 1 1   14   -1    3 o  152.926   6.5707 19154.56  1628.35 18490.14  2044.19 20308.14  2693.55  149.493   8.4729  155.737   10.738 -6.243561 13.67858 
1 1 1   14   -1    4 o   41.498   8.3845  1467.34  544.442  1500.44  735.838  1427.29  809.311   41.696   10.803   40.802   11.658 0.8944016 15.89390 
1 1 1   14   -1    5 o   78.298   10.149  5155.51  1257.47   0.0000   0.0000  5155.51  1257.47  ?   ?    78.298   10.149 0.000000 10.14916 
1 1 1   14   -1    6 o  177.774   9.5030 26146.18  2727.77   0.0000   0.0000 26146.18  2727.77  ?   ?   177.774   9.5030 0.000000 9.502972 
1 1 1   14   -1    7 o  223.820   8.5648 41193.89  3106.52 39158.05  3701.66 46042.75  5712.74  217.418   10.506  232.539   15.244 -15.12100 18.51389 
1 1 1   14   -1   10 o  141.872   12.452 17174.26  2833.92 17174.26  2833.92   0.0000   0.0000  141.872   12.452  ?   ?  0.000000 12.45230 
1 1 1   14   -1   11 o   83.479   12.934  6038.27  1693.12  6038.27  1693.12   0.0000   0.0000   83.479   12.934  ?   ?  0.000000 12.93398 
1 1 1   14   -1   12 o  194.210   14.061 32725.00  4395.36 32725.00  4395.36   0.0000   0.0000  194.210   14.061  ?   ?  0.000000 14.06098 
1 1 1   14   -1   13 o   79.773   16.574  5889.30  2072.62  5889.30  2072.62   0.0000   0.0000   79.773   16.574  ?   ?  0.000000 16.57415 
1 1 1   14   -1   14 o   46.067   10.537  1853.77  769.554  1722.27  1697.71  1887.78  863.345   46.763   17.134   46.304   11.545 0.4593544 20.66111 
1 1 1   14   -1   15 o  106.566   6.8594  9384.19  1178.28 12459.45  2067.48  7904.87  1433.94  121.307   10.624   96.987   9.2350 24.31984 14.07698 
1 1 1   14    0    0 o   86.680   8.6566  6267.42  1199.70  7183.80  2385.21  5957.07  1388.06   89.541   17.061   83.946   10.428 5.594627 19.99560 
1 1 1   14    0    1 o  158.811   6.2426 20645.33  1606.59 20043.08  2243.27 21279.52  2301.99  155.407   8.9452  160.160   8.9045 -4.752930 12.62170 
1 1 1   14    0    2 o   54.833   9.0693  2549.23  777.715  2304.47  1790.42  2606.15  863.426   52.340   17.728   55.210   10.019 -2.870281 20.36342 
1 1 1   14    0    3 f   41.527   12.107  1478.86  864.831   0.0000   0.0000  1478.86  864.831  ?   ?    41.527   12.107 0.000000 12.10697 
1 1 1   14    0    4 o   62.212   10.054  3283.62  979.007  1688.26  2016.29  3775.76  1119.88   49.163   18.547   66.619   10.738 -17.45607 21.43102 
1 1 1   14    0    5 o  177.598   14.329 26810.33  4088.75 26810.33  4088.75   0.0000   0.0000  177.598   14.329  ?   ?  0.000000 14.32879 
1 1 1   14    0    7 o  217.022   14.313 39929.82  5005.58   0.0000   0.0000 39929.82  5005.58  ?   ?   217.022   14.313 0.000000 14.31330 
1 1 1   14    0    9 o   49.698   17.766  1974.49  1810.87  1974.49  1810.87   0.0000   0.0000   49.698   17.766  ?   ?  0.000000 17.76603 
1 1 1   14    0   10 o   74.784   8.3380  4679.18  993.274  4835.08  1750.68  4605.17  1206.21   73.595   15.183   73.550   10.411 0.4579163E-01 18.40954 
1 1 1   14    0   11 o   70.526   7.5259  4142.51  846.847  4180.74  1591.16  4127.41  1000.29   68.471   14.774   69.985   9.0305 -1.514252 17.31502 
1 1 1   14    0   12 o   74.154   5.8226  4536.54  694.067  4621.45  958.830  4443.07  1005.98   74.243   8.1010   72.586   8.7272 1.656952 11.90756 
1 1 1   14    0   13 o   32.457   9.6262  901.654  542.687  689.271  888.304  1028.12  685.480   32.348   12.285   34.798   10.919 -2.450184 16.43580 
1 1 1   14    0   14 o   48.549   10.775  2058.87  825.617  1868.35  2019.73  2097.09  904.651   49.367   18.575   48.816   11.606 0.5507469 21.90297 
1 1 1   14    0   15 o   62.446   19.087  3639.33  2110.16  2580.99  2308.56  9014.87  5202.81   55.156   20.015   89.922   30.222 -34.76593 36.24841 
1 1 1   14    1    0 o   97.061   7.8091  7803.60  1217.89  6983.37  1391.01 10497.32  2520.80   91.285   9.5442  110.030   14.490 -18.74506 17.35072 
1 1 1   14    1    1 o   72.336   5.9036  4305.73  686.009  4250.48  923.727  4373.68  1024.39   71.381   8.1306   72.209   8.9457 -0.8278656 12.08858 
1 1 1   14    1    2 o  119.081   5.6172 11581.06  1083.97 11370.36  1512.58 11803.51  1554.20  117.258   8.0080  119.460   8.0758 -2.201576 11.37307 
1 1 1   14    1    3 o  125.618   6.3653 12940.34  1291.52 12918.78  2035.01 12954.88  1671.23  124.368   10.187  125.173   8.2858 -0.8050995 13.13091 
1 1 1   14    1    4 o  239.553   9.2059 47359.61  3573.73 47897.41  4322.21 46197.42  6353.79  239.910   11.117  230.995   17.095 8.915405 20.39207 
1 1 1   14    1    5 o   38.806   11.958  1259.32  826.330 -131.4672  2510.84  1428.26  875.078   43.465   18.951   41.046   12.235 2.418278 22.55733 
1 1 1   14    1    6 o   53.133   10.651  2418.90  885.144  2914.79  1192.48  1810.43  1320.91   57.906   13.024   46.721   15.211 11.18488 20.02464 
1 1 1   14    1    7 o   97.613   9.1476  7926.84  1430.12 13852.42  2991.90  6171.99  1628.17  126.998   14.816   85.141   12.145 41.85703 19.15768 
1 1 1   14    1    8 o  129.527   10.649 14075.24  2215.47   0.0000   0.0000 14075.24  2215.47  ?   ?   129.527   10.649 0.000000 10.64916 
1 1 1   14    1    9 o  120.126   8.7067 12014.69  1683.42 12509.11  2026.86 10915.13  3022.62  121.919   10.357  110.142   17.521 11.77649 20.35353 
1 1 1   14    1   10 o  125.842   8.2092 13140.12  1664.94 13140.12  1664.94   0.0000   0.0000  125.842   8.2092  ?   ?  0.000000 8.209220 
1 1 1   14    1   11 o  111.452   10.659 10514.50  1901.57 10514.50  1901.57   0.0000   0.0000  111.452   10.659  ?   ?  0.000000 10.65857 
1 1 1   14    1   12 o   32.339   12.235  693.523  879.163  688.031  917.702  754.820  3065.94   32.653   12.466   48.995   21.152 -16.34154 24.55210 
1 1 1   14    1   13 o   77.724   11.203  5230.45  1370.26  5416.23  1477.56  4088.94  3662.57   78.784   11.948   65.620   24.938 13.16381 27.65285 
1 1 1   14    1   14 o   47.019   10.629  1929.84  790.861  613.486  1554.61  2389.46  918.611   38.162   15.675   52.275   11.182 -14.11310 19.25463 
1 1 1   14    2    0 o  114.432   8.2376 10848.18  1517.36 11058.91  1838.66 10398.22  2686.71  114.967   9.9677  108.999   15.660 5.967255 18.56323 
1 1 1   14    2    1 o  178.154   9.0007 26300.44  2590.12 24856.88  3391.03 28322.08  4012.97  171.555   12.279  182.298   13.684 -10.74271 18.38517 
1 1 1   14    2    2 o   79.555   8.1532  5260.71  1036.27  4810.17  1154.24  7133.08  2353.00   75.652   9.6335   89.660   16.812 -14.00750 19.37662 
1 1 1   14    2    3 o  161.680   8.8974 21614.63  2322.22 21496.76  2994.08 21792.58  3678.91  160.115   11.618  159.825   14.357 0.2903748 18.46943 
1 1 1   14    2    4 f  110.421   8.7718 10098.64  1556.69 10889.18  1867.67  8299.67  2817.42  114.264   10.193   96.377   18.714 17.88668 21.31005 
1 1 1   14    2    5 o  151.539   16.812 19877.46  4058.96   0.0000   0.0000 19877.46  4058.96  ?   ?   151.539   16.812 0.000000 16.81179 
1 1 1   14    2    8 o  120.491   8.7721 12079.69  1701.06 11732.52  2033.09 12889.94  3105.95  117.969   10.753  120.828   16.277 -2.859055 19.50776 
1 1 1   14    2    9 o   45.907   19.441  641.832  2501.10   0.0000   0.0000  641.832  2501.10  ?   ?    45.907   19.441 0.000000 19.44118 
1 1 1   14    2   10 o  121.069   8.9128 12222.81  1736.36 11420.16  2060.96 14186.08  3223.26  116.109   11.088  126.698   16.059 -10.58910 19.51541 
1 1 1   14    2   11 o   29.146   11.277  494.836  758.098  494.836  758.098   0.0000   0.0000   29.146   11.277  ?   ?  0.000000 11.27748 
1 1 1   14    2   12 o   24.557   9.5101  343.073  539.469  471.256  843.739  254.436  701.618   29.769   11.784   25.916   10.574 3.853472 15.83310 
1 1 1   14    2   13 o  122.554   5.9622 12329.55  1184.10 12625.11  1578.90 11949.66  1790.04  123.156   7.9537  119.204   9.3412 3.951958 12.26867 
1 1 1   14    2   14 o  119.210   5.8657 11654.61  1133.15 13187.76  1551.48  9901.68  1658.96  126.070   7.6300  108.439   9.5375 17.63125 12.21396 
1 1 1   14    3    0 o  137.369   5.8108 15414.38  1293.54 15066.94  1809.17 15777.77  1850.19  135.001   8.3100  138.163   8.3021 -3.161606 11.74656 
1 1 1   14    3    1 o  107.975   5.8670  9549.21  1022.74  9140.87  1411.39 10000.70  1484.10  105.052   8.3598  109.899   8.3968 -4.847534 11.84869 
1 1 1   14    3    2 o   83.834   9.0991  5862.25  1216.31  6291.29  1394.46  4497.54  2487.01   86.596   10.128   70.336   20.538 16.26019 22.89959 
1 1 1   14    3    3 o  158.346   7.7765 20574.67  1995.49 21263.91  2350.72 18797.01  3775.20  160.367   9.0827  147.643   16.037 12.72433 18.43005 
1 1 1   14    3    4 o   53.278   10.063  2420.80  836.939  2710.30  1158.41  2104.68  1210.53   55.799   13.045   49.349   14.306 6.450413 19.36001 
1 1 1   14    3    5 o  187.420   9.3338 28984.54  2834.84 46053.85  4943.73 20622.37  3460.24  233.886   13.096  155.876   13.842 78.00990 19.05574 
1 1 1   14    3    6 o  120.864   11.304 12287.30  2188.27   0.0000   0.0000 12287.30  2188.27  ?   ?   120.864   11.304 0.000000 11.30366 
1 1 1   14    3    7 o   97.988   6.3194  7897.02  998.112  7856.10  1399.82  7939.33  1423.57   96.998   9.0082   97.479   9.1177 -0.4808731 12.81719 
1 1 1   14    3    8 o   77.851   6.7368  5015.30  841.530  5027.05  1150.26  5001.76  1234.40   77.201   9.3875   76.745   10.176 0.4557114 13.84496 
1 1 1   14    3    9 o   60.477   8.4723  3082.49  807.537  3175.45  1179.70  3000.52  1107.75   60.190   12.503   58.603   12.066 1.586906 17.37617 
1 1 1   14    3   10 o   85.951   9.2267  6219.70  1265.05   0.0000   0.0000  6219.70  1265.05  ?   ?    85.951   9.2267 0.000000 9.226690 
1 1 1   14    3   11 o   35.120   13.292  841.878  1037.83  865.743  1088.49  603.260  3441.87   35.753   13.593   50.293   22.051 -14.54029 25.90400 
1 1 1   14    3   12 o   31.057   12.308  516.149  921.308  516.149  921.308   0.0000   0.0000   31.057   12.308  ?   ?  0.000000 12.30780 
1 1 1   14    3   13 o   58.691   16.536  3161.02  1639.96  3161.02  1639.96   0.0000   0.0000   58.691   16.536  ?   ?  0.000000 16.53553 
1 1 1   14    4    0 o  253.395   9.0013 52952.92  3696.25 48750.54  6218.83 55248.41  4596.20  238.044   16.218  257.715   11.005 -19.67120 19.59930 
1 1 1   14    4    1 o   56.806   8.1471  2703.21  728.513  2888.55  1056.09  2534.94  1006.26   57.905   11.658   54.141   11.802 3.763882 16.58907 
1 1 1   14    4    2 o  114.889   6.9521 10841.32  1288.24 11890.82  1985.29 10078.01  1693.10  119.390   10.364  110.081   9.5868 9.309509 14.11809 
1 1 1   14    4    3 o   92.208   11.700  7187.22  1708.90   0.0000   0.0000  7187.22  1708.90  ?   ?    92.208   11.700 0.000000 11.69975 
1 1 1   14    4    4 o  223.987   9.3893 41423.34  3408.10 68352.60  5713.74 26551.16  4246.15  285.796   12.337  176.247   15.010 109.5488 19.42923 
1 1 1   14    4    5 o   62.496   15.281  3464.62  1534.69   0.0000   0.0000  3464.62  1534.69  ?   ?    62.496   15.281 0.000000 15.28105 
1 1 1   14    4    6 o  106.792   7.6897  9437.76  1321.86  9484.15  2779.82  9424.20  1502.62  102.963   17.272  106.375   8.7956 -3.412376 19.38244 
1 1 1   14    4    7 o   88.685   13.430  6852.39  1869.63  6649.55  2432.34  7145.29  2922.85   85.018   18.204   86.635   21.031 -1.616409 27.81471 
1 1 1   14    4    8 o   69.467   10.910  4138.87  1187.70  3813.56  1298.38  5806.52  2939.72   66.051   12.590   77.584   22.236 -11.53300 25.55281 
1 1 1   14    4    9 o   76.904   11.574  5095.41  1397.73   0.0000   0.0000  5095.41  1397.73  ?   ?    76.904   11.574 0.000000 11.57422 
1 1 1   14    4   10 f  164.968   8.8813 22794.06  2365.53 21452.72  3532.61 23884.45  3185.06  156.229   14.105  166.785   11.862 -10.55544 18.42994 
1 1 1   14    4   11 o   42.109   12.449  1567.39  908.749   0.0000   0.0000  1567.39  908.749  ?   ?    42.109   12.449 0.000000 12.44893 
1 1 1   14    4   13 o  100.664   9.4409  8546.68  1522.08  8546.68  1522.08   0.0000   0.0000  100.664   9.4409  ?   ?  0.000000 9.440855 
1 1 1   14    5    0 o  127.947   9.0586 13556.18  1866.08 13833.51  3355.80 13432.04  2245.23  126.059   16.849  126.700   11.046 -0.6406784 20.14684 
1 1 1   14    5    2 o  158.597   9.3514 20827.38  2392.78 28691.17  4296.47 17291.75  2880.91  183.583   14.561  143.218   12.539 40.36485 19.21632 
1 1 1   14    5    3 o   60.090   14.110  3171.99  1350.58  7955.62  3828.59  2492.10  1443.37   91.101   25.121   53.388   15.663 37.71352 29.60372 
1 1 1   14    5    4 o  115.067   11.529 11184.87  2120.93   0.0000   0.0000 11184.87  2120.93  ?   ?   115.067   11.529 0.000000 11.52925 
1 1 1   14    5    5 o   99.998   9.8621  8401.00  1577.33  7310.81  3053.56  8797.76  1842.14   87.742   21.616  101.777   11.363 -14.03522 24.42100 
1 1 1   14    5    6 o   78.848   9.5644  5251.09  1197.08  6462.03  2552.97  4909.81  1355.31   83.144   19.317   75.563   11.425 7.580826 22.44223 
1 1 1   14    5    7 o   66.570   10.701  3800.94  1115.26  2635.99  2381.87  4128.05  1262.17   56.151   20.337   69.091   11.690 -12.94030 23.45780 
1 1 1   14    5    8 o   41.807   13.285  1489.42  1011.88   0.0110  2144.32  1916.10  1147.71   40.136   17.506   46.736   14.030 -6.600430 22.43453 
1 1 1   14    5    9 o   46.903   20.519  327.505  2965.55   0.0000   0.0000  327.505  2965.55  ?   ?    46.903   20.519 0.000000 20.51853 
1 1 1   14    5   10 o   91.297   6.4787  6911.96  952.298  7211.10  1327.80  6595.10  1366.54   92.307   8.9906   87.911   9.7569 4.396309 13.26753 
1 1 1   14    5   11 o   83.869   6.8054  5837.83  916.952  5783.80  1297.94  5891.67  1295.59   82.404   9.9189   83.228   9.7933 -0.8237762 13.93888 
1 1 1   14    5   12 o  183.096   23.736 33009.84  6877.09   0.0000   0.0000 33009.84  6877.09  ?   ?   183.096   23.736 0.000000 23.73627 
1 1 1   14    6    0 o  142.227   7.2960 16625.18  1675.93 12869.03  2520.42 19602.24  2243.85  123.219   12.809  153.904   9.0364 -30.68488 15.67611 
1 1 1   14    6    1 o   27.149   12.268 -552.2053  1151.10 -10.9493  1213.36 -5424.3428  3640.39   31.073   13.360   38.304   18.606 -7.231070 22.90584 
1 1 1   14    6    2 o  149.913   7.3592 18455.68  1787.84 18820.50  2801.96 18205.16  2321.93  149.488   11.659  147.856   9.7453 1.632080 15.19523 
1 1 1   14    6    3 o  163.890   8.7023 22276.28  2302.95 21160.79  4718.70 22625.06  2638.52  152.967   19.478  164.600   9.9384 -11.63287 21.86656 
1 1 1   14    6    4 o   84.202   15.585  6322.99  2048.23  6757.86  3359.27  6065.65  2584.14   82.940   23.770   80.351   19.940 2.589127 31.02576 
1 1 1   14    6    5 o   56.819   11.603  2817.18  1032.26  2817.18  1032.26   0.0000   0.0000   56.819   11.603  ?   ?  0.000000 11.60316 
1 1 1   14    6    6 o  122.369   6.4279 12322.48  1270.20 12008.78  1730.85 12688.59  1869.85  119.930   8.9709  123.101   9.4453 -3.171059 13.02651 
1 1 1   14    6    7 o  123.216   6.8464 12531.41  1361.66 12279.65  1884.38 12806.53  1969.83  120.862   9.7028  123.334   9.9402 -2.472115 13.89072 
1 1 1   14    6    8 o  100.266   7.7288  8383.53  1246.11  8655.84  1939.50  8192.11  1626.15   99.834   12.245   98.001   10.398 1.832474 16.06431 
1 1 1   14    6    9 o   88.809   11.099  6829.09  1562.52  6806.52  1714.62  6939.63  3794.75   88.004   12.364   79.503   25.776 8.500999 28.58760 
1 1 1   14    6   10 o   80.170   12.400  5632.27  1558.92  6074.35  1678.61  2859.84  4203.70   83.075   12.886   61.637   25.590 21.43832 28.65109 
1 1 1   14    6   11 o   95.866   13.053  8035.16  1975.12  7672.31  2120.25 10416.72  5431.92   92.837   14.573   94.806   30.845 -1.969574 34.11412 
1 1 1   14    7    0 o  118.557   9.0876 11706.32  1732.66 12769.60  2164.76  9810.84  2890.31  123.114   10.965  104.619   17.678 18.49526 20.80269 
1 1 1   14    7    1 f  131.562   10.362 14538.24  2191.38 14065.53  2463.63 16329.37  4795.62  128.651   11.954  130.799   23.488 -2.147980 26.35482 
1 1 1   14    7    3 o   45.463   16.051  1666.41  1473.71  1666.41  1473.71   0.0000   0.0000   45.463   16.051  ?   ?  0.000000 16.05090 
1 1 1   14    7    4 o  109.683   11.655 10265.50  2039.93 10265.50  2039.93   0.0000   0.0000  109.683   11.655  ?   ?  0.000000 11.65529 
1 1 1   14    7    5 o   85.192   12.722  6296.87  1702.50  6296.87  1702.50   0.0000   0.0000   85.192   12.722  ?   ?  0.000000 12.72171 
1 1 1   14    7    6 o   52.486   14.665  2477.94  1295.47  2367.92  1382.58  3269.44  3708.25   51.394   15.393   62.873   24.763 -11.47861 29.15741 
1 1 1   14    7    7 o   41.457   14.624  1402.49  1223.06  1425.64  1297.49  1217.94  3663.78   42.038   15.037   53.398   23.088 -11.36036 27.55287 
1 1 1   14    7    8 o  159.936   10.754 21895.59  2770.99 21313.94  3265.89 23390.45  5235.66  155.853   13.051  153.829   21.598 2.024063 25.23494 
1 1 1   14    7    9 o   21.682   10.078 -694.0558  854.516 -1660.5360  2031.30 -486.2451  941.915   32.433   15.226   24.184   10.995 8.249815 18.78059 
1 1 1   14    7   10 o  104.569   10.448  9306.02  1746.77 19625.39  4540.00  7512.96  1892.46  144.377   19.936   92.666   12.957 51.71111 23.77674 
1 1 1   14    8    0 o   68.333   11.746  4047.11  1253.82  4584.67  1522.45  2913.96  2210.41   72.139   13.520   57.435   19.696 14.70378 23.89008 
1 1 1   14    8    1 o   53.697   16.094  2582.68  1511.08  2582.68  1511.08   0.0000   0.0000   53.697   16.094  ?   ?  0.000000 16.09436 
1 1 1   14    8    2 o   96.766   28.410  9907.06  4747.25   0.0000   0.0000  9907.06  4747.25  ?   ?    96.766   28.410 0.000000 28.40967 
1 1 1   14    8    3 o   82.070   11.437  5779.83  1479.68  5603.74  3601.51  5815.59  1622.99   75.337   25.145   81.841   12.645 -6.503822 28.14563 
1 1 1   14    8    4 o   74.460   8.1022  4644.58  961.862  4802.34  1387.82  4498.75  1334.31   74.387   11.915   71.973   11.853 2.414391 16.80651 
1 1 1   14    8    5 o   43.462   11.258  1665.07  799.262  1531.97  1196.84  1772.21  1073.80   42.685   14.494   44.813   13.598 -2.128586 19.87416 
1 1 1   14    8    6 o   39.351   12.530  1339.02  899.812  1328.07  1218.95  1352.12  1333.84   40.632   14.571   41.457   15.188 -0.8257599 21.04702 
1 1 1   14    8    7 o   58.466   10.132  2968.63  925.188  2541.52  1301.31  3405.20  1315.64   52.621   14.696   61.294   13.601 -8.673794 20.02377 
1 1 1   14    8    8 o   63.846   10.159  3510.12  1015.92  3340.85  1540.28  3640.46  1351.59   60.274   15.636   63.755   13.502 -3.480995 20.65907 
1 1 1   14    8    9 o  148.622   8.2332 18416.99  1975.18 15545.49  3040.61 20513.33  2597.98  132.741   14.364  155.620   10.361 -22.87856 17.71113 
1 1 1   14    9    0 o  101.532   7.1243  8528.43  1164.78  8955.95  1676.06  8129.08  1619.88  102.984   10.176   98.001   10.357 4.983620 14.51952 
1 1 1   14    9    1 o  195.443   9.0503 31800.84  2866.41 34933.38  5848.18 30810.34  3288.50  195.950   18.642  191.127   10.660 4.822357 21.47431 
1 1 1   14    9    2 o  131.692   7.3510 14367.08  1562.53 15124.85  2264.36 13678.23  2158.91  133.615   10.543  127.007   10.586 6.608269 14.94059 
1 1 1   14    9    3 f   90.993   8.0342  6930.34  1172.53  6853.39  1601.23  7019.31  1721.73   89.107   11.346   89.808   12.142 -0.7007828 16.61791 
1 1 1   14    9    4 o   93.116   7.9616  7272.32  1189.83  7225.66  1665.61  7320.94  1700.27   91.173   11.531   91.683   11.711 -0.5106049 16.43546 
1 1 1   14    9    5 o   33.903   14.027  452.974  1256.83  1235.96  3247.38  315.027  1363.05   51.037   21.898   34.044   14.381 16.99248 26.19834 
1 1 1   14    9    6 o   48.452   12.096  2092.43  946.779  2174.18  1342.14  2011.45  1335.78   49.147   15.256   47.575   15.279 1.571667 21.59119 
1 1 1   14    9    7 o   54.208   15.304  2677.52  1403.23 -1509.3710  3286.60  3610.90  1551.78   43.104   19.941   62.797   15.373 -19.69275 25.17851 
1 1 1   14    9    8 o   26.830   12.493 -1033.3600  1322.66  5950.42  4468.62 -1703.9540  1384.70   74.934   27.740   25.126   12.018 49.80769 30.23182 
1 1 1   14   10    0 o   57.495   16.011  3056.92  1546.94  3411.85  3765.23  2984.84  1696.76   62.604   24.859   56.691   17.069 5.912346 30.15453 
1 1 1   14   10    1 o   64.989   15.503  3911.58  1609.88  2063.80  3751.40  4328.69  1782.34   56.541   23.870   68.006   16.370 -11.46438 28.94375 
1 1 1   14   10    2 o   35.357   14.720  471.579  1396.43  505.553  3643.19  465.728  1511.90   50.370   22.359   36.361   15.241 14.00914 27.05929 
1 1 1   14   10    3 o   56.864   17.261  3049.28  1730.04   0.0000   0.0000  3049.28  1730.04  ?   ?    56.864   17.261 0.000000 17.26102 
1 1 1   14   10    4 o   93.328   12.382  7610.70  1826.49  7109.94  3959.85  7746.03  2058.55   80.867   26.337   93.230   14.063 -12.36341 29.85613 
1 1 1   14   10    5 o   65.285   16.854  3970.97  1795.31 -181.7379  4049.06  4987.14  2002.95   51.270   23.102   73.100   17.196 -21.83004 28.79960 
1 1 1   14   10    6 f  134.228   12.447 15593.61  2676.65   0.0000   0.0000 15593.61  2676.65  ?   ?   134.228   12.447 0.000000 12.44689 
1 1 1   14   11    0 o  121.808   7.8430 12395.03  1539.93 13435.54  2454.54 11719.64  1977.53  124.160   12.364  117.026   10.541 7.133438 16.24704 
1 1 1   14   11    1 o   56.392   15.850  2938.38  1508.64  521.246  4024.33  3333.61  1627.31   52.800   23.465   59.831   16.328 -7.031353 28.58710 
1 1 1   14   11    2 o  129.298   8.0632 13942.79  1681.06 14151.12  2379.22 13735.11  2375.55  128.375   11.561  126.355   11.736 2.020172 16.47340 
1 1 1   14   11    3 f   34.006   15.406 -681.0892  1829.28 -9459.6602  5979.24  225.420  1921.41   45.016   22.260   38.949   16.780 6.067024 27.87629 
1 1 1   14   11    4 o  110.103   9.1863 10213.18  1624.09  9178.90  2139.14 11620.70  2495.44  102.294   13.213  114.963   13.662 -12.66878 19.00640 
1 1 1   14   12    0 o  106.067   14.924 10033.01  2494.27 10033.01  2494.27   0.0000   0.0000  106.067   14.924  ?   ?  0.000000 14.92409 
1 1 1   14   12    1 o   75.572   17.734  5366.64  2134.41  5366.64  2134.41   0.0000   0.0000   75.572   17.734  ?   ?  0.000000 17.73362 
1 1 1   15  -12    0 o   46.609   6.1020  1818.46  449.821  1977.98  599.683  1613.23  680.179   48.143   7.9651   42.866   9.9785 5.277126 12.76766 
1 1 1   15  -12    1 o   18.109   8.2065 -272.0159  519.433   0.0000   0.0000 -272.0159  519.433  ?   ?    18.109   8.2065 0.000000 8.206511 
1 1 1   15  -12    2 o   48.331   8.8090  2010.41  664.519 -255.1067  1301.00  2810.09  772.952   30.166   13.377   57.428   8.5677 -27.26260 15.88560 
1 1 1   15  -12    3 o  155.413   7.7441 20058.44  1950.36 20463.20  6861.38 20022.86  2034.28  130.856   32.503  154.888   8.1332 -24.03157 33.50506 
1 1 1   15  -12    4 o  135.531   7.1277 15229.96  1559.98 14651.34  2031.38 16061.69  2435.47  131.725   9.5819  137.049   11.060 -5.323364 14.63363 
1 1 1   15  -12    5 o  123.002   11.223 12964.13  2212.51   0.0000   0.0000 12964.13  2212.51  ?   ?   123.002   11.223 0.000000 11.22341 
1 1 1   15  -11    0 o   57.771   5.3203  2766.10  492.485  2813.73  625.187  2688.20  799.480   57.872   6.7957   55.760   9.1663 2.111919 11.41065 
1 1 1   15  -11    1 o   60.497   8.7418  3135.68  832.170   0.0000   0.0000  3135.68  832.170  ?   ?    60.497   8.7418 0.000000 8.741820 
1 1 1   15  -11    2 o   72.311   6.6227  4362.05  767.436  3660.26  1219.73  4821.92  987.367   64.033   12.200   75.501   8.2019 -11.46809 14.70068 
1 1 1   15  -11    3 o   89.356   6.4837  6629.92  932.466  6162.89  3532.44  6664.90  966.756   75.266   24.893   89.515   6.7134 -14.24912 25.78202 
1 1 1   15  -11    4 o  109.632   6.6798  9965.38  1181.08  9397.79  1552.10 10746.15  1820.40  105.396   9.1791  112.258   10.115 -6.862167 13.65936 
1 1 1   15  -11    5 o   92.711   6.1288  7100.35  915.611  7494.74  1398.41  6804.40  1211.38   94.129   9.2887   89.997   8.4032 4.131462 12.52578 
1 1 1   15  -11    6 o   77.336   8.0026  5014.12  988.422   0.0000   0.0000  5014.12  988.422  ?   ?    77.336   8.0026 0.000000 8.002615 
1 1 1   15  -11    7 o   78.637   6.1440  5110.52  776.730   0.0000   0.0000  5110.52  776.730  ?   ?    78.637   6.1440 0.000000 6.143989 
1 1 1   15  -10    0 o   94.755   6.9195  7479.00  1055.17   0.0000   0.0000  7479.00  1055.17  ?   ?    94.755   6.9195 0.000000 6.919502 
1 1 1   15  -10    1 f  172.486   11.958 25819.26  3321.74   0.0000   0.0000 25819.26  3321.74  ?   ?   172.486   11.958 0.000000 11.95764 
1 1 1   15  -10    2 f  186.976   8.9148 29374.95  2701.19 28513.82  3901.38 30167.85  3743.62  179.749   13.492  185.987   12.493 -6.237549 18.38801 
1 1 1   15  -10    3 f   31.319   8.9925  845.431  480.392   0.0000   0.0000  845.431  480.392  ?   ?    31.319   8.9925 0.000000 8.992528 
1 1 1   15  -10    4 o  129.402   11.316 14470.45  2349.02   0.0000   0.0000 14470.45  2349.02  ?   ?   129.402   11.316 0.000000 11.31563 
1 1 1   15  -10    5 o   88.575   7.1222  6545.43  1013.66  6359.61  1243.86  6912.82  1749.02   86.567   8.9982   88.508   12.545 -1.941116 15.43871 
1 1 1   15  -10    6 o   48.909   12.481  2148.22  992.511  2148.22  992.511   0.0000   0.0000   48.909   12.481  ?   ?  0.000000 12.48110 
1 1 1   15   -9    0 o  117.207   6.9381 11372.35  1311.93 12337.72  1803.23 10286.72  1912.26  121.116   9.2575  109.754   10.895 11.36179 14.29731 
1 1 1   15   -9    2 o  193.963   12.931 32490.08  4041.20   0.0000   0.0000 32490.08  4041.20  ?   ?   193.963   12.931 0.000000 12.93097 
1 1 1   15   -9    3 o   68.704   6.5987  3920.74  725.648  3300.83  3264.53  3952.96  744.268   61.543   23.507   68.950   6.7474 -7.406937 24.45645 
1 1 1   15   -9    4 o  126.809   18.694 14955.92  3726.31 14955.92  3726.31   0.0000   0.0000  126.809   18.694  ?   ?  0.000000 18.69387 
1 1 1   15   -9    5 o   59.159   10.578  3041.67  976.894  2514.27  1802.16  3261.13  1162.51   52.858   17.787   60.681   12.244 -7.822803 21.59349 
1 1 1   15   -9    6 o   88.293   10.031  6663.77  1409.74  7839.11  4101.07  6506.28  1501.23   84.013   26.750   86.827   10.910 -2.814598 28.88917 
1 1 1   15   -9    7 o   56.085   6.1892  2621.49  553.152  2361.20  904.668  2776.91  699.052   51.702   11.127   57.319   7.7223 -5.617748 13.54439 
1 1 1   15   -9    8 o  176.294   7.7723 25814.62  2220.46 29403.00  3217.40 22551.07  3068.32  185.837   10.729  161.875   11.777 23.96190 15.93191 
1 1 1   15   -9    9 o   67.893   6.4892  3824.71  705.264  2292.31  1141.01  4772.13  897.171   50.624   13.613   75.654   7.4132 -25.03002 15.50068 
1 1 1   15   -9   10 o  142.798   10.173 17188.24  2338.77   0.0000   0.0000 17188.24  2338.77  ?   ?   142.798   10.173 0.000000 10.17323 
1 1 1   15   -8    0 o  152.150   6.0183 18995.92  1483.90 19566.17  2406.27 18645.97  1884.99  152.569   9.7840  149.920   7.7856 2.648682 12.50371 
1 1 1   15   -8    1 o  121.876   6.3306 12232.74  1246.01 11966.45  3054.04 12285.92  1364.76  115.172   16.863  121.945   6.9348 -6.773033 18.23305 
1 1 1   15   -8    2 o  151.008   10.652 19265.15  2589.85   0.0000   0.0000 19265.15  2589.85  ?   ?   151.008   10.652 0.000000 10.65151 
1 1 1   15   -8    3 o   93.630   5.4061  7195.20  816.784  8400.04  1626.31  6788.78  944.551   99.645   10.216   90.687   6.4697 8.958130 12.09216 
1 1 1   15   -8    4 o   71.633   6.4603  4247.67  741.857  3514.11  2301.58  4332.71  783.683   61.748   20.077   72.278   6.7697 -10.52964 21.18786 
1 1 1   15   -8    5 o   74.637   10.249  4751.53  1206.89  5121.98  4236.55  4718.81  1259.06   72.602   26.984   74.180   10.790 -1.577866 29.06123 
1 1 1   15   -8    6 o   85.245   7.4808  6049.54  1022.97  5972.04  1423.56  6132.30  1470.99   83.526   10.768   84.563   10.994 -1.036674 15.38902 
1 1 1   15   -8    7 o   65.183   5.8674  3516.79  613.143  4665.83  1044.57  2912.78  757.339   74.260   8.8547   58.661   8.1903 15.59976 12.06176 
1 1 1   15   -8    8 o   73.437   4.8477  4432.10  573.661  6545.94  1089.26  3620.76  674.831   88.471   7.6736   65.983   6.3912 22.48782 9.986574 
1 1 1   15   -8    9 o   37.516   11.940  1200.29  817.193  1200.29  817.193   0.0000   0.0000   37.516   11.940  ?   ?  0.000000 11.94038 
1 1 1   15   -8   11 o   64.202   7.9686  3459.93  811.237   0.0000   0.0000  3459.93  811.237  ?   ?    64.202   7.9686 0.000000 7.968626 
1 1 1   15   -7    0 o  107.446   6.2790  9513.60  1088.53  7113.27  2944.96  9893.44  1171.50   85.661   21.304  109.471   6.6350 -23.81043 22.31314 
1 1 1   15   -7    1 o   69.705   5.8602  4010.40  655.819  4466.69  2596.07  3979.30  677.804   68.318   21.219   69.383   6.0899 -1.065002 22.07545 
1 1 1   15   -7    2 o  102.545   10.842  8945.08  1774.41  8945.08  1774.41   0.0000   0.0000  102.545   10.842  ?   ?  0.000000 10.84229 
1 1 1   15   -7    3 o  167.595   7.5897 23195.86  2061.29 26777.29  3038.91 20143.91  2805.29  178.223   10.569  154.057   11.316 24.16562 15.48413 
1 1 1   15   -7    4 o  116.201   5.4657 11046.60  1029.23  8793.37  1571.00 12740.95  1362.31  102.255   9.5928  124.296   6.7890 -22.04152 11.75211 
1 1 1   15   -7    5 o   79.215   6.6025  5188.31  839.840  2324.68  4544.00  5289.59  854.562   62.665   26.353   79.977   6.6540 -17.31204 27.17985 
1 1 1   15   -7    6 o   92.982   9.7557  7288.74  1448.08   0.0000   0.0000  7288.74  1448.08  ?   ?    92.982   9.7557 0.000000 9.755709 
1 1 1   15   -7    7 o   46.824   15.301  1890.37  1336.11  282.712  3764.40  2122.08  1429.16   51.877   22.892   49.215   15.804 2.661770 27.81733 
1 1 1   15   -7    8 o   32.579   12.954  557.152  1023.80  569.735  3212.71  555.729  1080.11   49.288   21.465   33.144   13.264 16.14420 25.23221 
1 1 1   15   -7    9 o   51.291   9.9358  2286.61  796.018  1964.50  1153.65  2579.33  1099.76   46.856   14.067   53.615   12.829 -6.759102 19.03852 
1 1 1   15   -7   10 o   25.506   7.6279  546.115  339.710  254.626  997.040  584.398  361.330   29.828   12.430   26.354   7.8636 3.474262 14.70826 
1 1 1   15   -7   11 f  147.294   7.1149 17883.13  1698.28 20213.67  2549.22 16023.45  2277.19  154.909   10.212  137.823   10.269 17.08565 14.48275 
1 1 1   15   -7   12 o  108.958   10.938 10092.08  1905.30 10092.08  1905.30   0.0000   0.0000  108.958   10.938  ?   ?  0.000000 10.93833 
1 1 1   15   -6    0 o  114.643   6.6733 10829.82  1234.41 11141.76  1853.05 10580.96  1655.12  115.102   10.035  112.491   9.1589 2.610374 13.58621 
1 1 1   15   -6    1 o   59.185   6.4055  2905.98  604.561   0.0000   0.0000  2905.98  604.561  ?   ?    59.185   6.4055 0.000000 6.405509 
1 1 1   15   -6    2 o   56.241   6.5086  2629.57  582.231  2282.10  971.953  2824.04  727.130   50.993   11.968   57.967   7.9500 -6.974586 14.36747 
1 1 1   15   -6    3 o   70.245   12.821  4316.04  1405.68  4316.04  1405.68   0.0000   0.0000   70.245   12.821  ?   ?  0.000000 12.82100 
1 1 1   15   -6    4 o   87.360   8.1118  6365.17  1135.27   0.0000   0.0000  6365.17  1135.27  ?   ?    87.360   8.1118 0.000000 8.111788 
1 1 1   15   -6    5 o   22.582   7.0580  416.717  286.725  1365.56  914.807  313.352  301.939   40.095   12.619   20.710   7.2694 19.38573 14.56338 
1 1 1   15   -6    6 o   44.339   7.1685  1657.17  497.500  1787.63  1010.31  1615.42  571.605   45.223   13.057   43.481   8.4164 1.741806 15.53479 
1 1 1   15   -6    7 o   64.682   6.9040  3477.33  712.489  2073.66  5035.00  3506.01  719.731   63.693   27.296   64.942   6.9467 -1.248703 28.16649 
1 1 1   15   -6    8 o  113.565   9.5831 10843.46  1747.15  9955.51  3542.05 11128.97  2008.49  101.321   22.187  114.431   10.965 -13.10999 24.74876 
1 1 1   15   -6    9 o  105.834   10.680  9560.90  1806.62   0.0000   0.0000  9560.90  1806.62  ?   ?   105.834   10.680 0.000000 10.67981 
1 1 1   15   -6   10 o  126.290   10.862 13635.25  2201.27 13635.25  2201.27   0.0000   0.0000  126.290   10.862  ?   ?  0.000000 10.86161 
1 1 1   15   -6   11 o   68.580   12.288  4121.18  1315.45  4121.18  1315.45   0.0000   0.0000   68.580   12.288  ?   ?  0.000000 12.28770 
1 1 1   15   -6   12 o   98.643   11.966  8360.37  1873.59  8360.37  1873.59   0.0000   0.0000   98.643   11.966  ?   ?  0.000000 11.96552 
1 1 1   15   -5    2 o   74.244   6.0935  4540.88  726.672  1059.33  2588.72  4838.67  757.113   48.770   20.151   76.644   6.1475 -27.87402 21.06761 
1 1 1   15   -5    3 o   63.796   5.2930  3346.18  542.268  3263.93  982.566  3382.20  650.266   61.832   10.159   63.938   6.3604 -2.105782 11.98578 
1 1 1   15   -5    4 o  131.109   10.681 14486.33  2249.54 14486.33  2249.54   0.0000   0.0000  131.109   10.681  ?   ?  0.000000 10.68058 
1 1 1   15   -5    5 o  131.053   7.1845 14180.58  1519.98 13828.47  2273.42 14465.20  2043.99  127.784   11.089  131.385   9.6681 -3.600792 14.71143 
1 1 1   15   -5    6 o  150.520   10.576 19079.79  2563.43   0.0000   0.0000 19079.79  2563.43  ?   ?   150.520   10.576 0.000000 10.57644 
1 1 1   15   -5    7 o   54.073   5.7194  2418.36  493.572  3233.21  1057.92  2191.64  558.026   61.202   11.074   51.201   6.9012 10.00051 13.04878 
1 1 1   15   -5    8 o  153.762   7.1096 19461.39  1771.54 19229.12  2235.66 19853.34  2904.19  151.822   9.1293  152.815   11.819 -0.9924774 14.93454 
1 1 1   15   -5    9 o   53.926   12.422  2574.89  1063.19  2172.85  1998.06  2733.69  1255.72   51.298   18.620   55.165   14.018 -3.867264 23.30654 
1 1 1   15   -5   10 o   88.123   20.272  7556.11  2834.71   0.0000   0.0000  7556.11  2834.71  ?   ?    88.123   20.272 0.000000 20.27217 
1 1 1   15   -5   11 o  115.852   6.9313 11115.42  1295.33  9600.85  2131.12 12002.79  1631.23  104.941   12.797  119.782   8.4580 -14.84136 15.33924 
1 1 1   15   -5   12 o   55.338   23.806  1151.17  3855.83   0.0000   0.0000  1151.17  3855.83  ?   ?    55.338   23.806 0.000000 23.80618 
1 1 1   15   -5   13 o   27.222   9.9764  510.553  575.592  1298.78  1242.61  295.225  649.471   40.972   14.709   25.700   10.285 15.27211 17.94858 
1 1 1   15   -4    1 o   24.633   10.906 -248.2356  861.336 -248.2356  861.336   0.0000   0.0000   24.633   10.906  ?   ?  0.000000 10.90581 
1 1 1   15   -4    2 o   67.517   23.902  3993.36  3270.21  3993.36  3270.21   0.0000   0.0000   67.517   23.902  ?   ?  0.000000 23.90228 
1 1 1   15   -4    3 o   89.300   6.6159  6568.76  950.589   0.0000   0.0000  6568.76  950.589  ?   ?    89.300   6.6159 0.000000 6.615855 
1 1 1   15   -4    4 o  177.735   7.2281 25963.78  2081.88 24680.87  4130.84 26400.59  2410.38  168.641   15.281  178.814   8.3182 -10.17319 17.39865 
1 1 1   15   -4    5 o  196.367   7.5050 31763.51  2388.21 30710.72  4189.83 32270.18  2906.63  189.044   13.771  197.171   9.0968 -8.127441 16.50453 
1 1 1   15   -4    6 o  146.099   11.551 18107.04  2712.39 18107.04  2712.39   0.0000   0.0000  146.099   11.551  ?   ?  0.000000 11.55062 
1 1 1   15   -4    8 f   75.229   22.121  5426.23  2876.30   0.0000   0.0000  5426.23  2876.30  ?   ?    75.229   22.121 0.000000 22.12143 
1 1 1   15   -4    9 f  139.431   19.524 17964.35  4290.55   0.0000   0.0000 17964.35  4290.55  ?   ?   139.431   19.524 0.000000 19.52426 
1 1 1   15   -4   10 o   75.755   25.324  5990.36  3653.02   0.0000   0.0000  5990.36  3653.02  ?   ?    75.755   25.324 0.000000 25.32416 
1 1 1   15   -4   11 o  175.146   17.729 28168.28  4962.73   0.0000   0.0000 28168.28  4962.73  ?   ?   175.146   17.729 0.000000 17.72918 
1 1 1   15   -4   12 o  103.965   10.195  9145.49  1695.54  9488.13  1892.95  7754.96  3813.38  105.436   11.253   86.912   25.447 18.52383 27.82395 
1 1 1   15   -4   13 o  109.959   12.124 10382.88  2124.42 10382.88  2124.42   0.0000   0.0000  109.959   12.124  ?   ?  0.000000 12.12365 
1 1 1   15   -3    0 o  157.595   10.923 20755.66  2772.31   0.0000   0.0000 20755.66  2772.31  ?   ?   157.595   10.923 0.000000 10.92268 
1 1 1   15   -3    1 o  112.233   10.734 10560.18  1928.52   0.0000   0.0000 10560.18  1928.52  ?   ?   112.233   10.734 0.000000 10.73436 
1 1 1   15   -3    2 o  160.406   18.527 22725.30  4727.39 22725.30  4727.39   0.0000   0.0000  160.406   18.527  ?   ?  0.000000 18.52707 
1 1 1   15   -3    4 o  202.084   13.089 34680.07  4263.23   0.0000   0.0000 34680.07  4263.23  ?   ?   202.084   13.089 0.000000 13.08853 
1 1 1   15   -3    6 o  206.475   8.7115 35340.34  2914.86 29326.14  5168.00 38146.16  3529.91  181.058   17.846  213.626   10.197 -32.56763 20.55328 
1 1 1   15   -3    7 f  144.318   7.7248 17229.38  1800.07 19370.67  3812.48 16615.08  2042.02  148.179   16.138  141.212   8.9700 6.967712 18.46316 
1 1 1   15   -3    8 o  114.997   7.2723 10925.42  1348.25 10114.06  2687.71 11198.24  1558.53  106.806   16.023  116.081   8.3407 -9.275589 18.06377 
1 1 1   15   -3    9 o  105.860   7.8189  9308.62  1331.84  8181.34  2441.89  9785.95  1588.99   95.374   16.390  108.071   9.1592 -12.69683 18.77560 
1 1 1   15   -3   10 o   84.821   24.381  7446.73  3529.62   0.0000   0.0000  7446.73  3529.62  ?   ?    84.821   24.381 0.000000 24.38120 
1 1 1   15   -3   11 f   73.855   6.6794  4534.47  790.772  4821.73  1145.84  4273.24  1092.69   75.196   9.6239   70.659   9.8071 4.536774 13.74046 
1 1 1   15   -3   12 o   34.245   10.692  986.588  658.162  1078.96  1025.66  921.924  858.148   37.497   13.374   34.674   12.248 2.822403 18.13476 
1 1 1   15   -3   13 o  130.506   7.1929 14080.33  1515.35 28602.99  2734.67  7645.11  1820.39  185.322   9.1059   94.140   12.221 91.18270 15.24035 
1 1 1   15   -2    0 o  180.544   7.2030 26712.04  2107.43 31730.58  4710.60 25456.25  2356.39  192.548   15.221  175.936   8.2649 16.61266 17.31991 
1 1 1   15   -2    1 o  167.345   6.0323 22872.05  1635.90 43261.70  4510.14 19783.16  1755.44  227.028   12.305  155.430   6.9694 71.59808 14.14159 
1 1 1   15   -2    2 o  155.220   12.119 20272.40  3024.13   0.0000   0.0000 20272.40  3024.13  ?   ?   155.220   12.119 0.000000 12.11860 
1 1 1   15   -2    5 o   81.015   20.142  6120.29  2633.05  6120.29  2633.05   0.0000   0.0000   81.015   20.142  ?   ?  0.000000 20.14170 
1 1 1   15   -2    6 o   48.636   11.076  2061.18  853.459  2061.18  853.459   0.0000   0.0000   48.636   11.076  ?   ?  0.000000 11.07640 
1 1 1   15   -2    7 o  173.624   6.5624 24746.90  1846.42 23095.52  2581.82 26475.74  2641.68  166.239   9.6249  178.267   9.1755 -12.02797 13.29768 
1 1 1   15   -2    8 o  319.632   9.3759 84949.54  4856.43 84968.63  6829.38 84930.01  6907.34  315.548   13.355  315.280   13.519 0.2683105 19.00381 
1 1 1   15   -2    9 o   90.320   6.9572  6752.02  1010.47  7364.04  1639.98  6377.50  1282.92   92.901   11.114   87.069   9.2333 5.832527 14.44905 
1 1 1   15   -2   10 o  110.508   20.266 11673.97  3495.43   0.0000   0.0000 11673.97  3495.43  ?   ?   110.508   20.266 0.000000 20.26559 
1 1 1   15   -2   11 o  140.333   6.7006 16249.86  1523.79 16161.04  1963.22 16384.46  2416.70  138.808   8.7728  138.539   10.851 0.2693176 13.95391 
1 1 1   15   -2   12 o   74.106   9.0941  4639.36  1069.19  4083.94  2083.84  4837.83  1245.65   65.988   18.656   75.200   10.509 -9.212563 21.41243 
1 1 1   15   -2   13 o  141.760   7.4942 16636.59  1715.49 31897.71  3065.24  9676.48  2070.04  195.328   9.6838  106.008   12.277 89.32015 15.63663 
1 1 1   15   -1    0 o  143.476   11.556 17263.05  2664.00 17263.05  2664.00   0.0000   0.0000  143.476   11.556  ?   ?  0.000000 11.55565 
1 1 1   15   -1    1 o  142.117   9.3351 16741.54  2137.96 28716.49  4338.03 12899.79  2457.08  183.496   14.712  123.561   12.440 59.93509 19.26676 
1 1 1   15   -1    2 o  158.565   5.7956 20524.21  1489.24 21566.52  2323.67 19797.63  1940.06  161.496   8.9134  155.292   7.7092 6.203781 11.78474 
1 1 1   15   -1    3 o   42.258   19.584 -2063.1479  3190.97   0.0000   0.0000 -2063.1479  3190.97  ?   ?    42.258   19.584 0.000000 19.58443 
1 1 1   15   -1    5 o  126.258   15.983 13997.57  3196.99 13997.57  3196.99   0.0000   0.0000  126.258   15.983  ?   ?  0.000000 15.98316 
1 1 1   15   -1    6 o  147.902   16.873 19426.97  3971.80 19426.97  3971.80   0.0000   0.0000  147.902   16.873  ?   ?  0.000000 16.87338 
1 1 1   15   -1    7 o  198.690   10.277 33097.56  3297.79 29959.62  4998.92 35515.50  4388.10  183.798   16.975  203.505   13.381 -19.70702 21.61466 
1 1 1   15   -1    8 o   59.092   10.051  2988.35  928.053  2863.04  2079.58  3019.52  1037.05   57.013   19.107   59.049   11.248 -2.036583 22.17202 
1 1 1   15   -1    9 o   38.490   12.997  1207.68  962.307   0.0000   0.0000  1207.68  962.307  ?   ?    38.490   12.997 0.000000 12.99703 
1 1 1   15   -1   10 o   56.663   12.351  2852.94  1102.16   0.0000   0.0000  2852.94  1102.16  ?   ?    56.663   12.351 0.000000 12.35149 
1 1 1   15   -1   11 o   62.198   9.9564  3331.65  969.680  3279.72  2024.68  3347.10  1104.60   59.057   18.794   61.794   11.452 -2.736683 22.00887 
1 1 1   15   -1   12 o   61.303   10.836  3250.86  1037.13  2700.95  2196.52  3408.64  1176.54   55.659   19.602   62.376   12.076 -6.717388 23.02278 
1 1 1   15   -1   13 o   73.586   11.447  4678.10  1320.62  4246.80  1378.05  9531.79  4622.83   69.563   12.692   94.152   28.135 -24.58963 30.86497 
1 1 1   15    0    2 o  177.240   12.423 26450.07  3545.57 26450.07  3545.57   0.0000   0.0000  177.240   12.423  ?   ?  0.000000 12.42285 
1 1 1   15    0    3 o   52.271   21.663  1172.51  3004.97   0.0000   0.0000  1172.51  3004.97  ?   ?    52.271   21.663 0.000000 21.66294 
1 1 1   15    0    4 o  160.176   9.3286 21324.36  2410.93   0.0000   0.0000 21324.36  2410.93  ?   ?   160.176   9.3286 0.000000 9.328558 
1 1 1   15    0    5 o   86.296   10.408  6301.19  1426.06   0.0000   0.0000  6301.19  1426.06  ?   ?    86.296   10.408 0.000000 10.40758 
1 1 1   15    0    6 o  216.557   10.539 39299.24  3698.53 39299.24  3698.53   0.0000   0.0000  216.557   10.539  ?   ?  0.000000 10.53906 
1 1 1   15    0    7 o   31.726   11.873  666.029  822.938  666.029  822.938   0.0000   0.0000   31.726   11.873  ?   ?  0.000000 11.87275 
1 1 1   15    0    8 o  193.511   7.0588 30805.73  2213.58 29571.82  3058.54 32162.97  3207.74  187.885   10.082  195.929   10.138 -8.043976 14.29757 
1 1 1   15    0    9 f  114.251   10.697 11082.93  1957.40   0.0000   0.0000 11082.93  1957.40  ?   ?   114.251   10.697 0.000000 10.69669 
1 1 1   15    0   10 o   52.222   11.027  2398.25  903.945  2139.85  1812.23  2483.83  1042.95   49.936   17.781   52.739   12.410 -2.803242 21.68355 
1 1 1   15    0   11 o   32.617   13.326  444.703  1116.23  461.901  1226.78  361.979  2690.60   33.882   13.922   45.191   19.662 -11.30854 24.09158 
1 1 1   15    0   12 o   25.804   12.173 -1336.2140  1327.16 -862.5585  1433.77 -4170.6719  3507.38   29.061   13.345   38.845   18.721 -9.784334 22.99050 
1 1 1   15    1    0 o  153.342   8.0163 19371.06  1985.09 34512.57  4206.88 15034.00  2251.51  202.361   12.896  134.246   10.431 68.11415 16.58651 
1 1 1   15    1    1 o  209.319   17.165 38042.18  5771.21 38042.18  5771.21   0.0000   0.0000  209.319   17.165  ?   ?  0.000000 17.16486 
1 1 1   15    1    3 o   41.435   12.119  1472.22  865.297  1837.64  915.505 -1587.8640  2649.31   45.958   12.119   39.087   18.019 6.871872 21.71567 
1 1 1   15    1    4 o  160.937   9.3096 21552.54  2417.60 21355.90  3018.76 21904.21  4037.05  158.943   11.804  158.342   15.950 0.6014404 19.84320 
1 1 1   15    1    5 o   77.896   22.147  5828.97  2928.12   0.0000   0.0000  5828.97  2928.12  ?   ?    77.896   22.147 0.000000 22.14734 
1 1 1   15    1    6 o  141.529   16.668 17802.11  3749.62   0.0000   0.0000 17802.11  3749.62  ?   ?   141.529   16.668 0.000000 16.66834 
1 1 1   15    1    7 o  125.341   9.0259 13104.70  1821.05 12476.80  2121.11 14865.04  3551.55  121.500   10.888  128.804   17.465 -7.303986 20.58149 
1 1 1   15    1   10 o   74.505   9.6743  4743.74  1140.49  4879.22  1267.70  4168.51  2612.13   75.153   10.712   65.113   21.400 10.04008 23.93102 
1 1 1   15    1   11 o   25.692   11.223 -113.4009  884.326   2.3489  922.903 -1411.7930  3091.00   27.055   11.643   42.167   19.448 -15.11182 22.66659 
1 1 1   15    1   12 o   99.036   9.6393  8273.47  1527.42  7954.26  1636.86 10423.93  4248.55   96.688   10.622  100.448   25.925 -3.760567 28.01645 
1 1 1   15    2    0 o   92.869   6.8890  7102.19  1029.38  7035.76  1394.89  7181.64  1525.39   91.768   9.5182   92.475   10.357 -0.7061310 14.06619 
1 1 1   15    2    1 o   45.741   12.429  1815.87  945.306  2217.34  992.565 -2101.4141  3100.46   50.447   12.261   41.399   19.228 9.047611 22.80442 
1 1 1   15    2    2 o   63.867   7.8667  3404.57  796.981  3749.85  1098.03  3020.12  1158.61   66.352   10.566   58.870   12.529 7.482170 16.38997 
1 1 1   15    2    3 o   26.520   10.257  391.576  626.949  403.884  786.316  370.096  1038.77   28.735   11.376   31.519   12.864 -2.784071 17.17252 
1 1 1   15    2    4 o  112.563   6.5044 10428.38  1181.43  9861.94  1679.31 10983.47  1662.40  108.442   9.6571  114.726   9.0142 -6.284416 13.21041 
1 1 1   15    2    5 o  257.603   8.2369 54909.77  3438.49 55676.28  4876.29 54151.71  4849.35  256.672   11.723  253.042   11.826 3.630157 16.65206 
1 1 1   15    2    6 o   60.323   11.590  3160.98  1091.82  2763.53  2961.77  3223.48  1174.54   58.921   22.418   60.685   12.363 -1.763977 25.60106 
1 1 1   15    2    7 o   88.647   10.456  6665.35  1473.19   0.0000   0.0000  6665.35  1473.19  ?   ?    88.647   10.456 0.000000 10.45624 
1 1 1   15    2    8 o   40.447   17.544  135.556  2129.10  135.556  2129.10   0.0000   0.0000   40.447   17.544  ?   ?  0.000000 17.54401 
1 1 1   15    2    9 o   99.348   8.7138  8308.00  1388.71  8308.00  1388.71   0.0000   0.0000   99.348   8.7138  ?   ?  0.000000 8.713794 
1 1 1   15    2   10 o   56.971   8.0260  2748.30  720.451  2536.02  971.339  3007.90  1074.14   53.570   11.531   58.368   11.763 -4.798405 16.47148 
1 1 1   15    2   11 o   56.901   8.5981  2747.33  768.097  2452.10  1086.91  3041.86  1085.60   52.498   12.874   58.909   11.783 -6.411808 17.45271 
1 1 1   15    2   12 o   46.548   13.657  1917.59  1097.39  1515.58  1143.55  6597.92  3901.90   42.432   14.169   79.625   26.154 -37.19257 29.74525 
1 1 1   15    3    0 o  181.173   10.356 27394.60  3027.81 23430.91  4848.51 29928.55  3876.65  162.206   18.793  187.969   12.803 -25.76274 22.73996 
1 1 1   15    3    1 o  168.921   6.6473 23390.49  1819.66 22653.88  2543.16 24163.18  2604.70  164.974   9.5536  170.436   9.4679 -5.462646 13.45037 
1 1 1   15    3    2 o   89.342   9.1606  6684.22  1307.53  6464.79  1458.28  7583.96  2952.88   87.408   10.506   89.989   20.682 -2.581360 23.19762 
1 1 1   15    3    3 o   38.855   16.747  118.503  1915.35 -66.8498  2675.19  313.449  2743.54   44.223   19.413   46.231   19.984 -2.007828 27.86104 
1 1 1   15    3    4 o  218.407   9.1638 39673.75  3243.39 40340.70  3880.62 38128.24  5907.30  219.043   10.932  206.275   17.848 12.76804 20.92999 
1 1 1   15    3    5 o  213.083   10.326 38005.19  3565.66 33994.28  4546.40 44414.87  5747.31  198.272   14.245  225.089   15.858 -26.81693 21.31612 
1 1 1   15    3    6 o  217.980   8.5459 39373.22  3018.77 38230.48  3770.81 41412.73  5037.60  213.028   10.960  218.872   14.281 -5.843536 18.00213 
1 1 1   15    3    7 o   74.768   9.5677  4739.77  1132.67  2924.12  2373.00  5275.48  1288.98   57.629   20.365   78.651   10.366 -21.02201 22.85161 
1 1 1   15    3    8 o   50.753   20.870  1567.84  2759.69   0.0000   0.0000  1567.84  2759.69  ?   ?    50.753   20.870 0.000000 20.86998 
1 1 1   15    3    9 o   59.663   12.107  3160.08  1130.57  3160.08  1130.57   0.0000   0.0000   59.663   12.107  ?   ?  0.000000 12.10695 
1 1 1   15    3   10 o   40.412   17.196  416.740  1972.69  416.740  1972.69   0.0000   0.0000   40.412   17.196  ?   ?  0.000000 17.19608 
1 1 1   15    3   11 o  115.826   8.5863 11213.11  1600.17 14156.02  2686.31  9594.59  1992.17  127.722   13.168  105.640   11.841 22.08199 17.70854 
1 1 1   15    4    1 o  139.863   11.360 16555.13  2552.54   0.0000   0.0000 16555.13  2552.54  ?   ?   139.863   11.360 0.000000 11.36017 
1 1 1   15    4    2 o   86.507   11.556  6411.89  1579.51   0.0000   0.0000  6411.89  1579.51  ?   ?    86.507   11.556 0.000000 11.55607 
1 1 1   15    4    3 o  122.048   9.3838 12473.60  1841.72  9901.55  3440.23 13506.88  2180.51  101.940   21.502  126.406   10.747 -24.46507 24.03765 
1 1 1   15    4    4 f   97.055   10.330  7964.40  1599.77  5713.85  3599.81  8518.26  1785.81   76.193   25.126  100.050   11.207 -23.85698 27.51158 
1 1 1   15    4    5 f  141.344   9.8405 16752.31  2239.92 14490.70  4034.13 17760.32  2693.22  124.581   20.709  144.627   11.589 -20.04584 23.73100 
1 1 1   15    4    6 o  119.073   9.1064 11878.77  1743.84 10623.23  3201.72 12408.33  2079.33  106.843   19.197  120.961   10.719 -14.11716 21.98713 
1 1 1   15    4    7 o  101.785   10.485  8844.83  1704.68   0.0000   0.0000  8844.83  1704.68  ?   ?   101.785   10.485 0.000000 10.48489 
1 1 1   15    4    8 o   85.517   11.551  6363.23  1559.85   0.0000   0.0000  6363.23  1559.85  ?   ?    85.517   11.551 0.000000 11.55130 
1 1 1   15    4    9 o   86.133   11.686  6429.89  1589.03   0.0000   0.0000  6429.89  1589.03  ?   ?    86.133   11.686 0.000000 11.68610 
1 1 1   15    4   10 o  133.861   9.5675 15068.03  2061.76 15068.03  2061.76   0.0000   0.0000  133.861   9.5675  ?   ?  0.000000 9.567541 
1 1 1   15    5    0 o   72.779   7.3024  4406.06  849.635  4023.38  1121.21  4922.17  1302.11   68.597   10.413   75.831   10.910 -7.233894 15.08223 
1 1 1   15    5    1 o   76.701   10.149  5000.06  1230.54  5088.39  1305.60  4297.49  3682.18   77.182   10.729   68.399   25.208 8.783203 27.39607 
1 1 1   15    5    2 o   62.132   8.2764  3247.77  812.592  3164.56  1167.47  3325.96  1131.72   60.061   12.405   61.831   11.724 -1.770084 17.06878 
1 1 1   15    5    3 o   83.438   7.4612  5782.15  998.219  5617.00  1349.34  5981.79  1483.57   81.276   10.490   83.636   11.230 -2.360069 15.36694 
1 1 1   15    5    4 o  172.901   7.2005 24629.74  2017.50 23442.34  2831.80 25853.69  2875.06  166.827   10.529  175.455   10.155 -8.627930 14.62804 
1 1 1   15    5    5 o   71.051   12.520  4423.87  1388.86   0.0000   0.0000  4423.87  1388.86  ?   ?    71.051   12.520 0.000000 12.51989 
1 1 1   15    5    6 o   76.487   25.772  6224.90  3783.60   0.0000   0.0000  6224.90  3783.60  ?   ?    76.487   25.772 0.000000 25.77179 
1 1 1   15    5    7 o  119.297   6.7873 11802.77  1306.73 11508.52  1830.32 12108.66  1866.19  116.366   9.7973  119.418   9.7279 -3.052231 13.80648 
1 1 1   15    5    8 o   86.539   7.6154  6254.91  1057.09  6439.05  1489.70  6068.15  1500.25   86.522   10.864   83.743   11.347 2.778847 15.70968 
1 1 1   15    5    9 o   33.375   14.681 -178.7343  1536.49  226.253  1610.66 -4274.8091  5122.32   36.280   15.491   48.196   23.070 -11.91589 27.78776 
1 1 1   15    6    0 o   41.476   13.941  1417.86  1107.08  1359.45  1158.90  2027.58  3744.25   41.159   14.253   58.462   24.201 -17.30338 28.08657 
1 1 1   15    6    1 o   54.643   14.054  2663.44  1251.50  2663.44  1251.50   0.0000   0.0000   54.643   14.054  ?   ?  0.000000 14.05364 
1 1 1   15    6    2 o   45.508   14.693  1776.47  1233.99  1776.47  1233.99   0.0000   0.0000   45.508   14.693  ?   ?  0.000000 14.69277 
1 1 1   15    6    3 o  126.921   12.225 13831.52  2483.24 13831.52  2483.24   0.0000   0.0000  126.921   12.225  ?   ?  0.000000 12.22454 
1 1 1   15    6    4 o  135.626   26.560 19154.38  5628.63   0.0000   0.0000 19154.38  5628.63  ?   ?   135.626   26.560 0.000000 26.56006 
1 1 1   15    6    5 o   61.586   24.683  3291.17  3746.58   0.0000   0.0000  3291.17  3746.58  ?   ?    61.586   24.683 0.000000 24.68317 
1 1 1   15    6    6 o   41.326   14.934  1366.75  1283.32  1352.76  1357.50  1484.32  3936.25   41.604   15.310   55.041   23.864 -13.43686 28.35298 
1 1 1   15    6    7 o   46.369   15.208  1879.71  1319.44  1993.19  1384.30  753.262  4361.57   47.587   15.575   55.245   24.496 -7.658024 29.02846 
1 1 1   15    6    8 o   51.450   23.958 -1877.8960  4863.63   0.0000   0.0000 -1877.8960  4863.63  ?   ?    51.450   23.958 0.000000 23.95758 
1 1 1   15    7    0 o   53.366   10.750  2475.72  897.527  2408.85  1283.57  2539.69  1255.48   51.860   14.635   53.224   14.266 -1.364315 20.43777 
1 1 1   15    7    1 o  112.102   7.0077 10399.67  1266.67 10344.60  1795.09 10454.28  1787.61  110.565   10.131  111.201   10.028 -0.6361008 14.25492 
1 1 1   15    7    2 o   25.325   10.806   44.054  782.788  162.254  1257.23 -30.7780  1000.35   32.223   13.720   27.851   12.053 4.372587 18.26248 
1 1 1   15    7    3 o   57.607   14.088  3021.27  1304.30  3428.89  3703.17  2963.54  1393.60   62.191   24.666   56.786   14.942 5.404705 28.83888 
1 1 1   15    7    4 o   31.717   12.265  625.102  896.330  701.477  1411.36  573.475  1160.38   37.039   15.042   33.870   13.680 3.168648 20.33195 
1 1 1   15    7    5 o   93.408   7.1798  7267.96  1078.48  7584.34  1575.74  6989.13  1479.25   94.007   10.524   90.312   10.291 3.694496 14.71951 
1 1 1   15    7    6 o   73.633   9.3904  4607.47  1094.99  4799.88  1541.17  4411.33  1556.03   73.512   13.432   70.067   14.191 3.444931 19.53947 
1 1 1   15    7    7 o   74.187   10.830  4738.95  1263.58  3735.25  1766.88  5789.65  1807.78   63.423   16.890   80.503   14.385 -17.07996 22.18557 
1 1 1   15    8    0 o  155.326   9.6125 20384.66  2407.68 20268.15  2681.23 20869.85  5471.40  154.054   10.808  142.565   24.570 11.48862 26.84194 
1 1 1   15    8    1 o   75.917   13.084  5133.50  1551.52  3051.79  4858.64  5369.88  1637.25   63.078   26.918   77.445   13.539 -14.36638 30.13060 
1 1 1   15    8    2 o   53.985   15.301  2694.42  1399.84  2683.50  3758.55  2696.18  1508.35   58.722   24.273   53.891   16.063 4.830612 29.10693 
1 1 1   15    8    3 o  119.903   10.197 12257.96  1962.45 11777.08  4141.92 12397.16  2228.46  105.820   24.617  119.706   11.635 -13.88608 27.22810 
1 1 1   15    8    4 o   59.537   15.021  3241.60  1449.14  1806.87  3818.39  3483.02  1566.32   56.515   23.982   61.496   15.672 -4.981377 28.64883 
1 1 1   15    8    5 f   31.189   13.087  242.144  1116.65  654.790  1498.85 -272.5658  1673.98   37.790   15.441   34.291   15.192 3.499180 21.66162 
1 1 1   15    8    6 o  177.836   8.2498 26294.37  2377.50 27731.65  3088.31 24203.27  3725.09  180.886   10.582  166.277   13.953 14.60875 17.51204 
1 1 1   15    9    0 o   89.853   14.417  7263.77  2028.31   0.0000   0.0000  7263.77  2028.31  ?   ?    89.853   14.417 0.000000 14.41744 
1 1 1   15    9    1 o  113.855   11.868 11214.33  2157.50  9481.55  4764.85 11661.21  2419.77   90.939   28.821  115.290   13.189 -24.35072 31.69506 
1 1 1   15    9    2 o   60.946   17.200  3464.92  1772.85  720.304  4457.78  3980.57  1932.22   55.760   24.743   65.017   17.812 -9.257111 30.48738 
1 1 1   15    9    3 o   47.854   17.749  1809.92  1831.19 -2800.1589  4474.79  2737.25  2006.93   47.357   22.345   55.169   18.769 -7.811794 29.18147 
1 1 1   15    9    4 o  172.517   11.030 25327.98  3067.61 42316.05  5972.90 19241.54  3575.16  216.137   17.195  147.130   15.214 69.00681 22.95981 
1 1 1   15   10    0 o  125.992   10.883 13523.09  2200.16  8310.78  6762.32 14140.17  2326.75   84.097   33.339  128.625   11.276 -44.52818 35.19468 
1 1 1   15   10    1 o  138.243   11.747 16395.79  2606.76 30607.66  6036.62 13138.21  2890.12  178.991   21.225  121.567   14.988 57.42376 25.98346 
1 1 1   15   10    2 o  145.495   12.339 18277.31  2881.96 18237.64  5828.27 18290.15  3315.69  129.581   28.527  143.977   14.404 -14.39597 31.95775 
1 1 1   16  -10    0 o  130.193   10.826 14518.05  2263.35 19327.94  5736.10 13631.09  2463.21  133.171   27.491  125.159   12.304 8.012756 30.11853 
1 1 1   16  -10    1 o   61.496   7.1106  3168.78  695.539  4396.32  1456.92  2806.42  791.568   70.126   13.307   57.318   8.8034 12.80742 15.95562 
1 1 1   16  -10    2 o   73.678   9.1287  4612.10  1066.59   0.0000   0.0000  4612.10  1066.59  ?   ?    73.678   9.1287 0.000000 9.128675 
1 1 1   16  -10    3 o  140.206   11.816 16931.78  2659.74 16931.78  2659.74   0.0000   0.0000  140.206   11.816  ?   ?  0.000000 11.81637 
1 1 1   16   -9    0 o  119.135   10.558 12171.30  2017.24 10809.60  4570.98 12500.65  2247.99   97.148   27.689  120.002   11.709 -22.85442 30.06285 
1 1 1   16   -9    1 o   96.134   6.7334  7676.21  1042.36  5387.93  3084.99  7971.11  1107.49   71.972   23.231   97.865   7.0301 -25.89288 24.27118 
1 1 1   16   -9    2 o   65.765   6.6403  3604.96  697.989  5405.82  3503.81  3530.54  712.265   71.890   24.790   65.014   6.8642 6.875435 25.72264 
1 1 1   16   -9    3 o   29.465   9.6186  710.354  528.053   0.0000   0.0000  710.354  528.053  ?   ?    29.465   9.6186 0.000000 9.618573 
1 1 1   16   -9    4 o  131.199   5.9911 14145.27  1273.79 12720.82  2005.65 15108.22  1649.06  122.433   10.202  134.830   7.5781 -12.39682 12.70836 
1 1 1   16   -9    5 o  141.276   7.4979 16563.60  1710.43  7507.95  5796.83 17427.19  1790.13   81.454   31.274  144.850   7.6534 -63.39642 32.19699 
1 1 1   16   -9    6 o  172.829   9.5986 25112.96  2677.73 61832.53  6111.50 16389.11  2978.88  265.964   14.231  136.986   13.599 128.9781 19.68390 
1 1 1   16   -8    0 o   92.439   21.347  8737.98  3133.13  8737.98  3133.13   0.0000   0.0000   92.439   21.347  ?   ?  0.000000 21.34658 
1 1 1   16   -8    1 o  123.102   5.5894 12469.12  1115.04 13099.69  1901.13 12138.45  1376.69  124.072   9.5282  120.718   7.0682 3.353241 11.86365 
1 1 1   16   -8    2 o  127.966   5.7365 13480.07  1189.60 16595.91  2312.23 12358.45  1387.29  139.241   10.321  121.849   7.0559 17.39189 12.50215 
1 1 1   16   -8    3 o  145.366   10.588 18100.58  2476.95   0.0000   0.0000 18100.58  2476.95  ?   ?   145.366   10.588 0.000000 10.58753 
1 1 1   16   -8    4 o   42.560   8.1110  1556.55  538.992  2425.48  1337.54  1388.09  588.926   51.468   15.071   39.881   9.2859 11.58747 17.70222 
1 1 1   16   -8    5 o   43.939   7.1417  1634.84  491.056  1837.18  1245.48  1597.60  534.341   45.761   14.760   43.228   7.9197 2.533455 16.75013 
1 1 1   16   -8    6 o  107.442   6.8673  9556.20  1189.43  3407.99  4820.95  9954.70  1227.37   65.800   27.368  109.642   6.9437 -43.84119 28.23541 
1 1 1   16   -8    7 o  121.358   11.478 12600.59  2230.58  5271.23  4698.92 14732.61  2534.32   73.004   28.125  130.934   12.080 -57.92960 30.60927 
1 1 1   16   -8    8 o   28.635   11.748  291.813  871.962  229.387  1108.42  393.172  1412.37   31.039   13.032   35.367   14.770 -4.327682 19.69776 
1 1 1   16   -7    0 o   26.675   11.040  225.741  778.946  197.100  2420.69  229.049  822.704   42.191   18.496   27.292   11.325 14.89941 21.68739 
1 1 1   16   -7    1 o   71.315   12.356  4505.16  1376.26   0.0000   0.0000  4505.16  1376.26  ?   ?    71.315   12.356 0.000000 12.35625 
1 1 1   16   -7    2 o  199.168   13.423 34898.52  4307.08   0.0000   0.0000 34898.52  4307.08  ?   ?   199.168   13.423 0.000000 13.42294 
1 1 1   16   -7    3 o  129.199   6.5186 13822.65  1360.40 14769.33  3652.35 13670.16  1465.88  124.672   18.651  128.234   7.0815 -3.562904 19.95011 
1 1 1   16   -7    4 o  117.579   9.4096 11723.77  1777.88   0.0000   0.0000 11723.77  1777.88  ?   ?   117.579   9.4096 0.000000 9.409567 
1 1 1   16   -7    5 o   19.339   8.0378   86.611  415.401   0.0000   0.0000   86.611  415.401  ?   ?    19.339   8.0378 0.000000 8.037769 
1 1 1   16   -7    6 o  133.424   7.4454 14796.65  1603.41   0.0000   0.0000 14796.65  1603.41  ?   ?   133.424   7.4454 0.000000 7.445437 
1 1 1   16   -7    7 o   84.400   7.1425  5920.72  967.737 -3064.8850  4959.01  6276.46  986.707   49.501   23.407   86.938   7.0647 -37.43769 24.45000 
1 1 1   16   -7    8 o   40.816   15.730  1105.90  1470.39 -6639.1641  5449.72  1713.98  1527.02   46.353   22.572   45.904   16.324 0.4481239 27.85658 
1 1 1   16   -7    9 o   98.087   19.615  9077.79  3008.86  9077.79  3008.86   0.0000   0.0000   98.087   19.615  ?   ?  0.000000 19.61460 
1 1 1   16   -6    0 o   71.559   10.020  4383.49  1130.12  4734.81  2943.17  4322.73  1223.94   69.146   22.715   70.660   11.051 -1.514404 25.26020 
1 1 1   16   -6    2 o   71.753   24.702  5231.49  3478.32  5231.49  3478.32   0.0000   0.0000   71.753   24.702  ?   ?  0.000000 24.70195 
1 1 1   16   -6    3 o  151.602   7.1038 19003.04  1745.23 16031.05  3949.02 19724.39  1945.53  130.426   19.264  153.942   7.8245 -23.51584 20.79223 
1 1 1   16   -6    4 o   53.607   6.7727  2409.41  575.232  2663.99  3245.38  2401.15  584.486   57.520   23.001   53.479   6.9056 4.041225 24.01572 
1 1 1   16   -6    5 o  125.751   9.7241 13419.62  1966.21   0.0000   0.0000 13419.62  1966.21  ?   ?   125.751   9.7241 0.000000 9.724128 
1 1 1   16   -6    6 o   93.531   8.5628  7371.62  1283.46   0.0000   0.0000  7371.62  1283.46  ?   ?    93.531   8.5628 0.000000 8.562813 
1 1 1   16   -6    7 o   67.805   6.4316  3819.48  698.250  4645.28  1270.22  3461.89  835.869   73.243   11.045   64.008   8.2504 9.234299 13.78637 
1 1 1   16   -6    8 o   91.538   5.8468  6899.82  862.784  6554.19  1532.09  7060.33  1044.08   87.432   11.061   92.273   7.0354 -4.840820 13.10858 
1 1 1   16   -6    9 o  167.583   6.1547 23056.70  1671.44 22404.40  3006.40 23348.52  2010.86  162.221   11.511  168.161   7.3791 -5.939896 13.67311 
1 1 1   16   -5    0 o  126.564   7.1050 13248.38  1451.34   0.0000   0.0000 13248.38  1451.34  ?   ?   126.564   7.1050 0.000000 7.104980 
1 1 1   16   -5    1 o   61.349   21.630  3420.92  2675.30  3420.92  2675.30   0.0000   0.0000   61.349   21.630  ?   ?  0.000000 21.62974 
1 1 1   16   -5    2 o   31.237   11.862  623.883  828.204  856.233  2905.10  603.328  864.061   48.972   20.854   31.402   12.070 17.57025 24.09528 
1 1 1   16   -5    3 o  113.650   5.4035 10576.29  995.177 10652.28  1693.99 10536.24  1229.77  112.530   9.3746  112.913   6.7518 -0.3822632 11.55293 
1 1 1   16   -5    4 o   61.466   6.5939  3145.54  646.536  3606.41  3382.78  3128.06  658.679   63.229   23.982   61.254   6.7476 1.975414 24.91318 
1 1 1   16   -5    5 o  144.975   7.6610 17487.32  1793.46   0.0000   0.0000 17487.32  1793.46  ?   ?   144.975   7.6610 0.000000 7.661022 
1 1 1   16   -5    6 o  117.839   7.2752 11551.08  1382.49  8121.02  1910.08 15324.98  2003.53   96.231   12.547  134.769   9.2294 -38.53724 15.57583 
1 1 1   16   -5    7 o  108.581   9.0024  9943.45  1569.77   0.0000   0.0000  9943.45  1569.77  ?   ?   108.581   9.0024 0.000000 9.002449 
1 1 1   16   -5    8 o  121.112   9.4251 12350.01  1835.24   0.0000   0.0000 12350.01  1835.24  ?   ?   121.112   9.4251 0.000000 9.425077 
1 1 1   16   -5    9 o   31.164   13.554 -68.3530  1277.81 -68.3530  1277.81   0.0000   0.0000   31.164   13.554  ?   ?  0.000000 13.55446 
1 1 1   16   -5   10 o  106.034   26.945 11789.05  4639.58   0.0000   0.0000 11789.05  4639.58  ?   ?   106.034   26.945 0.000000 26.94513 
1 1 1   16   -4    0 f   33.326   12.102  805.417  844.232  805.417  844.232   0.0000   0.0000   33.326   12.102  ?   ?  0.000000 12.10214 
1 1 1   16   -4    1 o   26.167   7.5884  577.308  340.560  1998.54  2604.82  552.592  343.509   53.042   20.798   25.698   7.6671 27.34395 22.16603 
1 1 1   16   -4    2 o  108.960   9.4367  9969.79  1649.81  7823.87  3304.57 10682.25  1904.09   89.295   22.767  112.316   10.586 -23.02023 25.10796 
1 1 1   16   -4    3 o   33.403   12.535  749.119  918.497  536.518  2294.66  789.681  1002.29   43.698   18.569   34.552   13.066 9.146713 22.70568 
1 1 1   16   -4    4 o  132.002   6.9751 14398.36  1486.77 15649.58  2001.31 12857.34  2221.03  136.726   9.0842  122.794   11.288 13.93243 14.48925 
1 1 1   16   -4    5 o  134.155   7.1870 14907.66  1556.78   0.0000   0.0000 14907.66  1556.78  ?   ?   134.155   7.1870 0.000000 7.186990 
1 1 1   16   -4    6 o  116.323   6.6147 11198.17  1241.74  9166.19  3622.81 11468.67  1321.81   94.211   23.739  117.590   6.9676 -23.37881 24.74061 
1 1 1   16   -4    7 o  116.590   9.3112 11489.49  1744.55 12050.16  3777.82 11337.52  1966.82  109.981   21.966  115.080   10.668 -5.098892 24.41899 
1 1 1   16   -4    8 o   52.303   11.351  2410.56  934.493  1391.36  2340.60  2603.83  1019.25   47.770   19.381   54.220   11.924 -6.450199 22.75560 
1 1 1   16   -4    9 o   76.634   9.5287  4977.73  1157.80  3157.71  2517.26  5466.06  1303.90   59.358   20.975   80.076   10.286 -20.71761 23.36172 
1 1 1   16   -4   10 o  172.920   10.569 25246.04  2947.49   0.0000   0.0000 25246.04  2947.49  ?   ?   172.920   10.569 0.000000 10.56916 
1 1 1   16   -3    0 o   40.198   13.729  1314.22  1073.85  1314.22  1073.85   0.0000   0.0000   40.198   13.729  ?   ?  0.000000 13.72889 
1 1 1   16   -3    1 o  142.453   9.4408 16986.37  2167.03 16986.37  2167.03   0.0000   0.0000  142.453   9.4408  ?   ?  0.000000 9.440753 
1 1 1   16   -3    2 o  163.823   7.4605 22135.94  1980.61 17992.76  4317.10 23240.48  2229.03  139.769   19.599  167.549   8.2095 -27.78001 21.24881 
1 1 1   16   -3    3 o   67.667   6.2393  3787.41  676.464  2605.86  2503.07  3880.50  702.609   56.206   20.771   68.462   6.4075 -12.25631 21.73651 
1 1 1   16   -3    4 o   40.266   13.129  1362.35  983.979   0.0000   0.0000  1362.35  983.979  ?   ?    40.266   13.129 0.000000 13.12931 
1 1 1   16   -3    5 o   80.263   10.969  5531.66  1389.36   0.0000   0.0000  5531.66  1389.36  ?   ?    80.263   10.969 0.000000 10.96899 
1 1 1   16   -3    6 o   72.859   24.840  5472.78  3515.22  5472.78  3515.22   0.0000   0.0000   72.859   24.840  ?   ?  0.000000 24.83953 
1 1 1   16   -3    7 o   56.430   23.137  2323.41  3379.76  2323.41  3379.76   0.0000   0.0000   56.430   23.137  ?   ?  0.000000 23.13745 
1 1 1   16   -3    8 o  153.382   6.7525 19418.05  1678.41 18410.44  2300.35 20565.13  2454.40  147.660   9.6667  156.035   9.7556 -8.374680 13.73379 
1 1 1   16   -3    9 o   89.748   9.1536  6784.38  1312.67  3754.29  2730.58  7695.10  1496.99   63.407   21.883   95.370   9.8269 -31.96336 23.98827 
1 1 1   16   -3   10 o  128.573   7.8987 13730.62  1637.77  8895.28  2429.00 17761.25  2217.69   99.828   15.519  145.549   9.4536 -45.72068 18.17146 
1 1 1   16   -2    0 o  188.497   12.587 30410.23  3822.85   0.0000   0.0000 30410.23  3822.85  ?   ?   188.497   12.587 0.000000 12.58725 
1 1 1   16   -2    1 o  120.986   10.868 12400.51  2108.07 12400.51  2108.07   0.0000   0.0000  120.986   10.868  ?   ?  0.000000 10.86809 
1 1 1   16   -2    2 f  101.905   8.8457  8683.51  1446.28  8683.51  1446.28   0.0000   0.0000  101.905   8.8457  ?   ?  0.000000 8.845721 
1 1 1   16   -2    3 o   48.316   9.2719  2003.67  699.566  2098.00  947.523  1890.64  1037.22   48.839   12.047   46.374   13.180 2.465134 17.85622 
1 1 1   16   -2    4 o   82.615   9.1776  5747.28  1207.94  7239.21  2629.10  5348.08  1359.97   88.118   18.973   79.054   10.906 9.063995 21.88397 
1 1 1   16   -2    5 o   41.014   17.310  510.899  1971.99  124.495  2493.87  1155.63  3221.38   43.219   18.864   51.940   22.034 -8.721146 29.00562 
1 1 1   16   -2    6 o   36.796   12.393  1113.29  874.911  1092.60  3491.65  1114.67  903.743   52.498   22.619   36.968   12.595 15.53012 25.88910 
1 1 1   16   -2    7 o  118.029   9.2391 11762.58  1753.05 16497.80  3817.45 10497.15  1973.43  132.876   18.207  110.433   11.181 22.44354 21.36648 
1 1 1   16   -2    8 o  118.528   8.8429 11808.71  1686.30 11112.77  3008.09 12127.65  2036.36  109.505   17.543  119.174   10.657 -9.668510 20.52654 
1 1 1   16   -2    9 o   52.592   13.145  2467.44  1117.26  767.475  2467.90  2905.67  1253.02   45.815   19.352   56.932   13.739 -11.11673 23.73293 
1 1 1   16   -2   10 o  142.289   12.439 17391.74  2839.50   0.0000   0.0000 17391.74  2839.50  ?   ?   142.289   12.439 0.000000 12.43943 
1 1 1   16   -1    0 o  133.237   7.4855 14692.40  1609.69   0.0000   0.0000 14692.40  1609.69  ?   ?   133.237   7.4855 0.000000 7.485530 
1 1 1   16   -1    1 o   86.973   8.3327  6319.23  1160.06   0.0000   0.0000  6319.23  1160.06  ?   ?    86.973   8.3327 0.000000 8.332706 
1 1 1   16   -1    2 o   41.709   12.928  1491.15  964.244  1491.15  964.244   0.0000   0.0000   41.709   12.928  ?   ?  0.000000 12.92804 
1 1 1   16   -1    3 f  135.744   11.502 15651.97  2506.47 15651.97  2506.47   0.0000   0.0000  135.744   11.502  ?   ?  0.000000 11.50241 
1 1 1   16   -1    5 o   36.000   9.5533  1122.32  566.560  972.294  754.383  1316.43  858.069   34.542   11.507   39.221   12.202 -4.678543 16.77211 
1 1 1   16   -1    6 o  142.738   6.4722 16785.05  1497.08 16562.18  2117.16 17007.93  2117.23  140.248   9.3693  142.205   9.2375 -1.956512 13.15734 
1 1 1   16   -1    7 o  187.608   7.0404 29125.93  2140.45 30987.04  3073.84 27373.98  2982.33  191.307   9.9494  179.507   10.295 11.79942 14.31720 
1 1 1   16   -1    8 o   25.537   10.306  276.093  658.147  136.601  1102.35  353.357  820.417   30.221   12.857   28.443   11.497 1.777691 17.24796 
1 1 1   16   -1    9 o   32.889   12.176  754.708  861.007  773.956  1225.31  735.934  1210.13   36.342   14.260   35.910   14.145 0.4317398 20.08563 
1 1 1   16   -1   10 o  161.479   8.0527 21606.79  2107.25 16310.47  3235.07 25510.12  2777.25  136.068   14.916  174.240   9.8764 -38.17238 17.88937 
1 1 1   16    0    0 o  102.351   7.1739  8670.05  1182.36  8622.24  1564.60  8733.70  1805.35  101.217   9.6559  101.242   11.191 -0.2525330E-01 14.78079 
1 1 1   16    0    1 o  169.652   9.4708 24055.27  2593.37 25808.70  4252.11 23016.70  3272.49  171.516   15.465  164.173   12.392 7.342865 19.81689 
1 1 1   16    0    2 o  148.997   10.026 18634.21  2406.63   0.0000   0.0000 18634.21  2406.63  ?   ?   148.997   10.026 0.000000 10.02554 
1 1 1   16    0    3 o   77.377   9.5888  5062.40  1176.59  5063.60  1258.61  5054.10  3313.64   77.135   10.328   72.233   24.119 4.902321 26.23757 
1 1 1   16    0    4 o   84.312   10.184  6037.37  1363.19  6037.37  1363.19   0.0000   0.0000   84.312   10.184  ?   ?  0.000000 10.18355 
1 1 1   16    0    5 o  138.648   11.133 16372.93  2480.27 16372.93  2480.27   0.0000   0.0000  138.648   11.133  ?   ?  0.000000 11.13290 
1 1 1   16    0    6 o   40.919   11.669  1472.84  811.609  1403.54  847.613  2236.88  2814.60   40.096   12.062   54.189   21.500 -14.09260 24.65287 
1 1 1   16    0    7 o   71.340   10.337  4388.75  1160.20  4183.91  1248.26  5688.78  3144.68   69.125   11.551   74.108   23.406 -4.983017 26.10073 
1 1 1   16    0    8 o   34.387   13.806  598.888  1174.38  716.180  1282.19 -11.8630  2925.84   36.264   14.473   45.336   20.085 -9.072205 24.75597 
1 1 1   16    0    9 o   69.707   14.685  4367.60  1606.46  5173.76  1749.21   24.616  4060.02   75.998   14.735   52.462   23.425 23.53532 27.67392 
1 1 1   16    0   10 f   49.882   17.347  2117.70  1717.53  2117.70  1717.53   0.0000   0.0000   49.882   17.347  ?   ?  0.000000 17.34738 
1 1 1   16    1    0 o  162.974   9.6290 22228.59  2531.77 22228.59  2531.77   0.0000   0.0000  162.974   9.6290  ?   ?  0.000000 9.629004 
1 1 1   16    1    1 o  220.188   11.254 40954.13  4002.08   0.0000   0.0000 40954.13  4002.08  ?   ?   220.188   11.254 0.000000 11.25356 
1 1 1   16    1    2 o   83.079   6.7423  5709.04  899.896  5228.93  1199.41  6327.37  1361.17   78.654   9.6099   86.525   9.8851 -7.870941 13.78642 
1 1 1   16    1    3 o   50.939   21.381  1157.47  2981.81   0.0000   0.0000  1157.47  2981.81  ?   ?    50.939   21.381 0.000000 21.38060 
1 1 1   16    1    4 o   37.186   13.064  1083.57  975.215   0.0000   0.0000  1083.57  975.215  ?   ?    37.186   13.064 0.000000 13.06379 
1 1 1   16    1    5 o  100.834   9.2404  8578.21  1493.13  8578.21  1493.13   0.0000   0.0000  100.834   9.2404  ?   ?  0.000000 9.240404 
1 1 1   16    1    6 o   61.687   11.996  3367.29  1156.00  3367.29  1156.00   0.0000   0.0000   61.687   11.996  ?   ?  0.000000 11.99602 
1 1 1   16    1    7 o   65.125   7.7632  3570.01  803.149  3540.89  1121.14  3600.71  1151.10   63.600   11.291   64.058   11.512 -0.4582901 16.12519 
1 1 1   16    1    8 o   23.578   9.9475   78.733  650.861  269.874  980.912 -71.6121  869.956   29.809   12.367   25.774   11.197 4.035265 16.68303 
1 1 1   16    1    9 o   87.670   9.8464  6512.84  1374.71  6492.67  2164.40  6526.47  1779.81   84.472   16.403   86.354   13.132 -1.882393 21.01199 
1 1 1   16    2    0 o   30.640   12.424  388.694  961.328  545.370  2833.14  368.308  1021.96   47.588   20.437   31.188   12.748 16.40036 24.08719 
1 1 1   16    2    1 o  161.097   9.5540 21715.24  2483.05 22035.66  4155.28 21537.28  3096.77  157.491   16.528  158.923   12.116 -1.431931 20.49280 
1 1 1   16    2    2 f  110.767   10.923 10422.49  1935.11   0.0000   0.0000 10422.49  1935.11  ?   ?   110.767   10.923 0.000000 10.92274 
1 1 1   16    2    3 o  174.449   8.7008 25314.85  2459.72 25138.04  3460.03 25495.49  3497.41  171.064   12.569  172.244   12.618 -1.180115 17.81005 
1 1 1   16    2    4 o   43.557   12.783  1670.88  961.262   0.0000   0.0000  1670.88  961.262  ?   ?    43.557   12.783 0.000000 12.78284 
1 1 1   16    2    5 o   79.939   23.752  6669.94  3301.80   0.0000   0.0000  6669.94  3301.80  ?   ?    79.939   23.752 0.000000 23.75224 
1 1 1   16    2    6 o   77.329   10.617  5162.14  1295.35  5162.14  1295.35   0.0000   0.0000   77.329   10.617  ?   ?  0.000000 10.61698 
1 1 1   16    2    7 o   27.277   11.458  157.375  857.436  157.375  857.436   0.0000   0.0000   27.277   11.458  ?   ?  0.000000 11.45795 
1 1 1   16    2    8 o   29.885   12.620  163.914  1049.22  163.914  1049.22   0.0000   0.0000   29.885   12.620  ?   ?  0.000000 12.62036 
1 1 1   16    2    9 o  120.920   9.4194 12294.20  1831.20 20946.11  3561.01  9183.77  2135.15  154.578   14.381  102.628   13.140 51.94991 19.47979 
1 1 1   16    3    0 o   68.952   7.4831  3967.41  822.719  3498.50  1089.90  4588.52  1254.36   63.648   10.962   73.108   10.923 -9.460060 15.47514 
1 1 1   16    3    1 o  182.275   11.764 28302.09  3456.40 28278.58  4759.04 28328.33  5028.24  177.906   16.703  177.004   17.770 0.9019318 24.38733 
1 1 1   16    3    2 o   76.538   22.945  5837.08  3070.96  5837.08  3070.96   0.0000   0.0000   76.538   22.945  ?   ?  0.000000 22.94463 
1 1 1   16    3    3 o   59.264   13.682  3160.73  1287.41   0.0000   0.0000  3160.73  1287.41  ?   ?    59.264   13.682 0.000000 13.68210 
1 1 1   16    3    4 o   55.834   13.521  2821.28  1210.42   0.0000   0.0000  2821.28  1210.42  ?   ?    55.834   13.521 0.000000 13.52139 
1 1 1   16    3    5 o  161.849   12.588 22812.63  3275.68   0.0000   0.0000 22812.63  3275.68  ?   ?   161.849   12.588 0.000000 12.58824 
1 1 1   16    3    6 o   50.564   14.430  2316.01  1240.69   0.0000   0.0000  2316.01  1240.69  ?   ?    50.564   14.430 0.000000 14.43034 
1 1 1   16    3    7 o   43.801   19.530 -287.2683  2811.80 -287.2683  2811.80   0.0000   0.0000   43.801   19.530  ?   ?  0.000000 19.53037 
1 1 1   16    3    8 o  145.273   18.648 19436.86  4288.83 19436.86  4288.83   0.0000   0.0000  145.273   18.648  ?   ?  0.000000 18.64843 
1 1 1   16    4    0 f   36.099   14.357  710.053  1257.79  731.864  1314.69  474.309  4322.17   36.766   14.661   54.832   24.346 -18.06609 28.41901 
1 1 1   16    4    1 o  221.939   8.8792 41122.19  3193.49 42278.13  5170.46 40409.26  4060.58  219.193   14.640  217.535   11.560 1.657959 18.65418 
1 1 1   16    4    2 f  202.523   11.424 35122.51  3733.97 33937.55  4618.15 37359.71  6345.54  195.711   14.668  198.373   20.013 -2.661896 24.81238 
1 1 1   16    4    3 o  118.041   8.8526 11736.27  1681.07 11033.32  1801.69 16465.22  4673.03  113.917   9.8568  127.088   23.558 -13.17104 25.53658 
1 1 1   16    4    4 o   59.619   9.3548  3054.50  874.066  2831.73  1186.78  3318.59  1292.17   55.948   13.287   60.562   13.510 -4.614304 18.94899 
1 1 1   16    4    5 o  154.371   7.4150 19748.59  1854.96 18643.62  2552.08 20986.16  2700.87  147.876   10.723  156.958   10.682 -9.082336 15.13548 
1 1 1   16    4    6 o   69.004   12.319  4177.86  1326.96  261.994  3066.26  5080.23  1471.93   47.408   20.799   76.243   12.335 -28.83497 24.18102 
1 1 1   16    4    7 o  108.364   11.027 10024.52  1909.43   0.0000   0.0000 10024.52  1909.43  ?   ?   108.364   11.027 0.000000 11.02693 
1 1 1   16    5    0 o   55.136   15.294  2799.45  1414.47  2786.17  1504.82  2900.15  4144.57   54.897   15.960   61.106   25.392 -6.208485 29.99180 
1 1 1   16    5    1 o  136.139   10.963 15898.83  2398.21 15693.71  2759.06 16532.79  4850.38  133.872   12.877  126.068   24.625 7.804245 27.78859 
1 1 1   16    5    2 f  132.769   10.558 15076.63  2252.89 14382.53  2520.49 17834.64  5024.23  128.506   12.252  130.887   24.590 -2.381393 27.47332 
1 1 1   16    5    3 o  159.255   10.559 21635.41  2709.61 20112.86  3129.18 26198.48  5417.17  151.723   12.848  164.297   20.813 -12.57327 24.45902 
1 1 1   16    5    4 o   48.834   15.000  2138.32  1301.48  2180.51  1349.06  1571.62  4944.46   49.294   15.294   59.811   26.321 -10.51646 30.44196 
1 1 1   16    5    5 o   68.393   16.778  4333.07  1845.53  4808.30  1938.43 -271.6295  6033.90   72.051   16.895   59.822   27.436 12.22979 32.22058 
1 1 1   16    5    6 o  218.803   27.676 49901.98  9593.73   0.0000   0.0000 49901.98  9593.73  ?   ?   218.803   27.676 0.000000 27.67572 
1 1 1   16    6    0 o   89.871   9.7754  6894.37  1400.72  6321.98  1878.58  7611.04  2102.05   83.657   14.375   91.794   14.622 -8.136757 20.50451 
1 1 1   16    6    1 o   73.385   9.7705  4614.88  1133.05  4651.54  1512.60  4568.00  1710.29   72.033   13.453   70.380   15.422 1.652718 20.46467 
1 1 1   16    6    2 o   24.088   10.467 -66.0461  760.568 -230.1619  1153.25   60.276  1011.79   28.546   12.630   28.568   12.239 -0.2184105E-01 17.58735 
1 1 1   16    6    3 f   64.554   10.168  3583.90  1028.47  3551.15  1464.42  3615.79  1444.74   62.545   14.697   63.227   14.420 -0.6817894 20.58982 
1 1 1   16    6    4 o   29.902   13.909 -1210.1060  1632.68 -5944.7080  4631.02 -538.1000  1744.70   42.742   20.812   33.825   15.210 8.916607 25.77809 
1 1 1   16    6    5 o  192.406   9.9197 31179.79  3082.42 43731.32  6278.64 27193.97  3538.15  219.091   17.839  177.804   12.356 41.28716 21.70042 
1 1 1   16    7    0 o   75.715   10.514  4923.81  1255.27  4880.60  1627.45  4987.26  1972.28   73.803   14.122   73.223   16.955 0.5799713 22.06615 
1 1 1   16    7    1 o  106.013   8.4851  9409.68  1445.50  9411.57  1968.50  9407.46  2129.47  104.473   11.836  103.862   12.932 0.6115875 17.53082 
1 1 1   16    7    2 o   27.862   12.374 -282.2025  1117.16 -206.9096  1476.23 -383.1128  1709.01   32.561   14.353   34.147   15.226 -1.586182 20.92485 
1 1 1   16    7    3 o  166.027   8.6354 23019.00  2315.34 23133.07  3034.33 22860.02  3582.24  164.612   11.446  161.803   13.794 2.809082 17.92413 
1 1 1   16    8    0 o  142.041   11.740 17294.70  2678.02 51337.91  7541.96 12383.14  2864.70  234.051   20.079  117.758   15.379 116.2926 25.29194 
1 1 1   16    8    1 o   82.088   16.750  6208.96  2152.74 27821.07  7111.79  4028.95  2258.70  161.818   28.142   64.920   19.726 96.89719 34.36743 
1 1 1   17   -7    0 o   96.990   5.9371  7762.21  928.673 11441.98  1948.93  6681.26  1056.30  115.783   10.501   89.521   7.3460 26.26212 12.81572 
1 1 1   17   -7    2 f  167.488   23.352 27919.64  6165.71 27919.64  6165.71   0.0000   0.0000  167.488   23.352  ?   ?  0.000000 23.35190 
1 1 1   17   -7    3 o   59.750   6.8064  2982.28  647.274  3322.22  1507.08  2905.39  716.748   60.118   15.401   58.715   7.7200 1.403500 17.22723 
1 1 1   17   -6    0 f   50.239   7.8203  2142.42  615.968  2187.08  1556.10  2134.12  670.755   49.612   16.527   49.915   8.6030 -0.3033943 18.63211 
1 1 1   17   -6    1 o  123.882   9.3927 12944.75  1871.59  7564.88  4644.67 13987.62  2044.96   82.107   28.529  128.527   9.8943 -46.42023 30.19580 
1 1 1   17   -6    2 o   77.002   13.895  5294.19  1670.10  1661.11  4565.95  5855.34  1794.45   58.852   25.609   80.910   14.204 -22.05848 29.28481 
1 1 1   17   -6    3 o   72.407   13.099  4642.82  1480.44  3615.25  4081.82  4798.47  1588.61   64.581   25.806   73.278   13.886 -8.697044 29.30504 
1 1 1   17   -6    4 o  169.503   9.6311 24178.33  2634.59 52998.51  5850.73 16848.11  2950.67  245.315   14.786  139.079   13.252 106.2360 19.85603 
1 1 1   17   -5    0 o   23.256   8.7548  343.660  448.770   0.0000   0.0000  343.660  448.770  ?   ?    23.256   8.7548 0.000000 8.754845 
1 1 1   17   -5    1 o   90.744   8.6292  6935.83  1253.67  7018.24  1756.88  6850.32  1789.49   89.523   12.447   88.193   12.903 1.329971 17.92781 
1 1 1   17   -5    2 o  127.937   6.9902 13561.28  1443.77 12231.27  4271.03 13732.87  1534.07  108.717   24.792  128.579   7.3936 -19.86157 25.87122 
1 1 1   17   -5    3 o   27.502   12.077 -157.5342  1036.17 -2524.5149  4185.24  -2.9785  1069.46   46.207   21.743   28.928   12.491 17.27838 25.07581 
1 1 1   17   -5    4 f  117.019   10.692 11657.21  2005.19 10122.97  5075.40 11940.99  2182.76   94.428   29.725  117.970   11.566 -23.54274 31.89576 
1 1 1   17   -5    5 o  158.858   7.6286 20892.77  1963.85 21485.31  2623.99 20138.24  2961.05  159.473   10.207  153.167   12.026 6.305557 15.77392 
1 1 1   17   -4    0 o  120.385   7.1519 12060.94  1388.98 11863.87  2125.84 12207.74  1834.77  117.104   11.344  119.916   9.5199 -2.812347 14.80964 
1 1 1   17   -4    1 o  122.495   7.3166 12490.83  1445.75 13211.07  2340.52 12046.46  1838.42  123.402   11.850  119.154   9.6025 4.248421 15.25196 
1 1 1   17   -4    2 o  117.106   5.8415 11273.47  1108.56 10279.38  1912.89 11776.15  1360.27  109.419   10.934  119.092   7.0802 -9.673332 13.02649 
1 1 1   17   -4    3 f   38.245   7.9440  1257.29  476.245  2455.94  1263.19  1058.68  514.190   52.066   14.457   34.937   9.0200 17.12928 17.04033 
1 1 1   17   -4    4 f   61.857   7.2365  3202.04  711.680  103.918  4298.19  3289.37  721.641   53.451   23.967   62.706   7.2344 -9.254475 25.03517 
1 1 1   17   -4    6 o  117.382   10.613 11710.58  1997.04 33997.30  5202.22  7858.64  2162.75  194.603   16.657   93.957   14.685 100.6456 22.20564 
1 1 1   17   -3    0 o   60.828   6.0122  3077.28  584.885  2289.92  1226.99  3308.79  665.340   50.008   14.375   62.928   6.6240 -12.91983 15.82805 
1 1 1   17   -3    1 o   87.913   6.4743  6415.81  915.875  7581.54  1588.40  5835.21  1120.99   93.807   10.637   83.122   8.4391 10.68522 13.57797 
1 1 1   17   -3    2 o  100.611   7.0368  8419.38  1140.07  7832.36  1885.70  8757.57  1431.28   94.385   12.647  101.916   8.7510 -7.530800 15.37910 
1 1 1   17   -3    3 o  190.780   8.7561 30425.26  2707.07 33418.31  4040.65 27987.82  3646.38  196.244   12.775  179.697   12.601 16.54697 17.94451 
1 1 1   17   -3    4 o   68.384   6.4482  3881.85  706.141  3233.87  1529.39  4057.41  796.075   59.357   15.670   69.742   7.1446 -10.38447 17.22148 
1 1 1   17   -3    5 o   66.122   6.9187  3642.11  730.385  4150.39  1672.40  3522.31  811.905   67.422   15.614   64.745   7.9022 2.676956 17.49967 
1 1 1   17   -3    6 o  146.122   10.224 18037.10  2405.65 42426.43  5739.02 12838.25  2649.67  217.980   16.366  121.159   13.738 96.82018 21.36785 
1 1 1   17   -2    0 o   56.209   9.8564  2744.21  865.063  2581.98  1153.63  2952.61  1307.54   53.261   13.383   56.671   14.252 -3.410374 19.55005 
1 1 1   17   -2    1 o   87.190   5.6122  6274.10  788.752  5631.08  1416.84  6562.88  949.485   80.447   11.170   88.863   6.6414 -8.416763 12.99491 
1 1 1   17   -2    2 o   63.039   6.4668  3312.55  651.275  4083.21  1240.89  3019.55  765.127   68.155   11.654   59.672   8.1235 8.483051 14.20585 
1 1 1   17   -2    3 o  149.663   7.6642 18640.15  1852.57 20992.28  2896.63 17012.11  2409.89  156.324   11.515  141.269   10.604 15.05455 15.65413 
1 1 1   17   -2    4 o   14.246   6.4576 -179.5970  321.827 -598.2128  1336.20 -153.8177  331.588   28.965   13.140   14.764   6.6357 14.20105 14.72090 
1 1 1   17   -2    6 o  110.725   12.155 10569.55  2145.09  9066.50  2356.55 17835.05  5181.12  101.008   14.839  133.105   24.936 -32.09694 29.01769 
1 1 1   17   -1    0 o  112.476   10.068 10807.85  1815.69 10807.85  1815.69   0.0000   0.0000  112.476   10.068  ?   ?  0.000000 10.06803 
1 1 1   17   -1    1 o  116.113   9.6979 11464.22  1808.09 11464.22  1808.09   0.0000   0.0000  116.113   9.6979  ?   ?  0.000000 9.697880 
1 1 1   17   -1    2 o  119.400   7.1185 11851.21  1371.11 12345.57  1822.86 11207.10  2080.72  120.765   9.3883  113.868   11.430 6.897018 14.79160 
1 1 1   17   -1    3 o   47.823   13.719  2054.67  1118.57   0.0000   0.0000  2054.67  1118.57  ?   ?    47.823   13.719 0.000000 13.71918 
1 1 1   17   -1    4 o   85.427   7.9469  6103.65  1087.52  6661.50  1615.09  5640.92  1470.96   87.788   11.640   80.708   11.578 7.079872 16.41798 
1 1 1   17   -1    5 o  104.235   11.019  9281.79  1833.03  9906.31  2012.11  6234.45  4444.65  107.345   11.759   77.159   27.807 30.18567 30.19097 
1 1 1   17   -1    6 o  132.562   10.314 14867.17  2198.22 12960.92  2464.91 22274.14  4858.81  122.455   12.601  154.351   19.888 -31.89590 23.54379 
1 1 1   17    0    0 o  127.087   11.680 14005.37  2378.59   0.0000   0.0000 14005.37  2378.59  ?   ?   127.087   11.680 0.000000 11.68017 
1 1 1   17    0    1 o  128.949   9.5993 14102.12  1991.55 14102.12  1991.55   0.0000   0.0000  128.949   9.5993  ?   ?  0.000000 9.599320 
1 1 1   17    0    2 o  157.595   18.006 23122.79  4516.03 23122.79  4516.03   0.0000   0.0000  157.595   18.006  ?   ?  0.000000 18.00631 
1 1 1   17    0    3 o   98.629   9.9512  8268.90  1568.76   0.0000   0.0000  8268.90  1568.76  ?   ?    98.629   9.9512 0.000000 9.951177 
1 1 1   17    0    4 o   35.121   12.466  948.833  890.076  1053.42  914.115 -961.6356  3906.86   36.411   12.656   48.523   22.189 -12.11228 25.54439 
1 1 1   17    0    5 o  162.348   7.9041 21842.87  2079.49 21208.32  3190.40 22311.57  2741.97  156.844   12.660  162.425   10.473 -5.580933 16.43059 
1 1 1   17    0    6 o  124.312   7.5659 12828.52  1516.92 15052.53  2281.65 11066.82  2030.70  133.174   10.662  113.829   11.152 19.34496 15.42847 
1 1 1   17    1    0 o  161.922   12.563 22870.80  3270.65   0.0000   0.0000 22870.80  3270.65  ?   ?   161.922   12.563 0.000000 12.56278 
1 1 1   17    1    1 o   50.969   14.510  2369.36  1256.07   0.0000   0.0000  2369.36  1256.07  ?   ?    50.969   14.510 0.000000 14.51044 
1 1 1   17    1    2 o   88.883   23.471  8136.43  3430.77  8136.43  3430.77   0.0000   0.0000   88.883   23.471  ?   ?  0.000000 23.47119 
1 1 1   17    1    3 o   45.877   20.873 -808.1304  3402.73 -808.1304  3402.73   0.0000   0.0000   45.877   20.873  ?   ?  0.000000 20.87322 
1 1 1   17    1    4 o   51.682   12.830  2380.49  1069.50  2380.49  1069.50   0.0000   0.0000   51.682   12.830  ?   ?  0.000000 12.82951 
1 1 1   17    1    5 o   75.406   11.420  4918.12  1351.84  4918.12  1351.84   0.0000   0.0000   75.406   11.420  ?   ?  0.000000 11.42036 
1 1 1   17    2    0 o   97.058   9.3906  7987.84  1458.54  8397.69  3584.58  7906.52  1596.70   89.372   24.169   96.073   10.423 -6.700340 26.32052 
1 1 1   17    2    1 o   66.760   12.559  3947.58  1308.88  2422.85  3448.80  4204.14  1414.72   57.377   23.431   68.669   13.193 -11.29234 26.89005 
1 1 1   17    2    2 o   64.242   13.662  3698.75  1378.57   0.0000   0.0000  3698.75  1378.57  ?   ?    64.242   13.662 0.000000 13.66228 
1 1 1   17    2    4 o   82.892   27.307  7354.66  4252.58  7354.66  4252.58   0.0000   0.0000   82.892   27.307  ?   ?  0.000000 27.30747 
1 1 1   17    2    5 o   46.978   15.992  1885.74  1457.09 13584.24  5192.87  885.957  1518.08  111.580   28.589   39.514   15.755 72.06607 32.64300 
1 1 1   17    3    0 o   42.386   14.483  1502.86  1195.00  1669.18  1263.11   84.168  3689.04   44.240   14.891   50.127   22.359 -5.887577 26.86408 
1 1 1   17    3    1 o  107.474   11.363  9913.05  1948.96 10048.30  2067.87  8837.40  5831.44  107.853   12.037   86.620   31.753 21.23286 33.95794 
1 1 1   17    3    2 o   71.778   16.426  4745.70  1869.26  5083.39  1981.34  2011.86  5637.49   74.121   16.874   63.885   28.110 10.23653 32.78576 
1 1 1   17    3    3 o  111.560   32.772 14810.90  6315.60   0.0000   0.0000 14810.90  6315.60  ?   ?   111.560   32.772 0.000000 32.77247 
1 1 1   17    3    4 o  115.007   8.4784 11061.39  1568.99 12057.72  2472.59 10389.77  2030.07  117.601   13.202  109.990   11.562 7.611084 17.54971 
1 1 1   17    4    0 o   23.090   10.996 -1339.1110  1132.52 -5543.8770  4023.11 -977.2320  1180.25   39.629   19.319   25.232   11.767 14.39670 22.62044 
1 1 1   17    4    1 o  137.683   32.049 21678.01  7016.87   0.0000   0.0000 21678.01  7016.87  ?   ?   137.683   32.049 0.000000 32.04921 
1 1 1   17    4    2 o  188.867   11.830 30520.66  3602.56 26033.14  4090.76 46027.47  7604.35  171.798   14.839  219.229   21.689 -47.43086 26.27969 
1 1 1   17    5    0 o   84.775   11.473  6207.17  1535.72  4165.23  2119.40  8464.46  2228.36   66.207   18.849   97.549   14.541 -31.34211 23.80545 
#END OF REFLECTIONS
