data_r5hpusf
# 
_audit.revision_id     1_0 
_audit.creation_date   2017-01-25 
_audit.update_record   'Initial release' 
# 
_cell.entry_id      5hpu 
_cell.length_a      77.7570 
_cell.length_b      77.7570 
_cell.length_c      40.3970 
_cell.angle_alpha   90.0000 
_cell.angle_beta    90.0000 
_cell.angle_gamma   120.0000 
# 
_diffrn.id                  1 
_diffrn.crystal_id          1 
_diffrn.ambient_temp        ? 
_diffrn.crystal_treatment   ? 
_diffrn.details             ? 
# 
_diffrn_radiation_wavelength.id           1 
_diffrn_radiation_wavelength.wavelength   0.9795 
# 
_diffrn_reflns.diffrn_id         1 
_diffrn_reflns.pdbx_d_res_high   2.007 
_diffrn_reflns.pdbx_d_res_low    38.879 
_diffrn_reflns.limit_h_max       32 
_diffrn_reflns.limit_h_min       0 
_diffrn_reflns.limit_k_max       33 
_diffrn_reflns.limit_k_min       0 
_diffrn_reflns.limit_l_max       20 
_diffrn_reflns.limit_l_min       -20 
_diffrn_reflns.number            6077 
_diffrn_reflns.pdbx_number_obs   5892 
# 
_entry.id   5hpu 
# 
_exptl_crystal.id   1 
# 
_reflns_scale.group_code   1 
# 
_symmetry.entry_id               5hpu 
_symmetry.space_group_name_H-M   'H 3' 
_symmetry.Int_Tables_number      146 
# 
loop_
_symmetry_equiv.id 
_symmetry_equiv.pos_as_xyz 
1 'X,  Y,  Z'                 
2 '-X+Y,  -X,  Z'             
3 '-Y,  X-Y,  Z'              
4 'X+2/3,  Y+1/3,  Z+1/3'     
5 '-X+Y+2/3,  -X+1/3,  Z+1/3' 
6 '-Y+2/3,  X-Y+1/3,  Z+1/3'  
7 'X+1/3,  Y+2/3,  Z+2/3'     
8 '-X+Y+1/3,  -X+2/3,  Z+2/3' 
9 '-Y+1/3,  X-Y+2/3,  Z+2/3'  
# 
loop_
_refln.crystal_id 
_refln.wavelength_id 
_refln.scale_group_code 
_refln.index_h 
_refln.index_k 
_refln.index_l 
_refln.status 
_refln.F_meas_au 
_refln.F_meas_sigma_au 
_refln.intensity_meas 
_refln.intensity_sigma 
_refln.pdbx_I_plus 
_refln.pdbx_I_plus_sigma 
_refln.pdbx_I_minus 
_refln.pdbx_I_minus_sigma 
_refln.pdbx_F_plus 
_refln.pdbx_F_plus_sigma 
_refln.pdbx_F_minus 
_refln.pdbx_F_minus_sigma 
_refln.pdbx_anom_difference 
_refln.pdbx_anom_difference_sigma 
1 1 1 0  0  3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  0  6   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  0  9   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  0  12  o 113.6635 20.05710 123.8949       40.19984 123.8949       
40.19984 0.000000       0.000000 113.6635 20.05710 ?        ?        0.000000 
20.05710 
1 1 1 0  0  15  o 120.7948 22.99602 174.5560       48.98334 174.5560       
48.98334 0.000000       0.000000 120.7948 22.99602 ?        ?        0.000000 
22.99602 
1 1 1 0  0  18  o 21.77674 11.22242 -2.300712      35.72889 -2.300712      
35.72889 0.000000       0.000000 21.77674 11.22242 ?        ?        0.000000 
11.22242 
1 1 1 0  1  -19 o 8.124299 4.227158 -13.06769      21.96186 0.000000       
0.000000 -13.06769      21.96186 ?        ?        8.124299 4.227158 0.000000 
4.227158 
1 1 1 0  1  -16 o 30.62593 14.23896 21.13350       19.28452 0.000000       
0.000000 21.13350       19.28452 ?        ?        30.62593 14.23896 0.000000 
14.23896 
1 1 1 0  1  -13 o 30.41047 13.47351 -2.843022      14.87386 0.000000       
0.000000 -2.843022      14.87386 ?        ?        30.41047 13.47351 0.000000 
13.47351 
1 1 1 0  1  -10 o 445.1841 21.11232 1846.951       172.0220 0.000000       
0.000000 1846.951       172.0220 ?        ?        445.1841 21.11232 0.000000 
21.11232 
1 1 1 0  1  -7  o 79.55056 16.32188 60.61633       22.96728 0.000000       
0.000000 60.61633       22.96728 ?        ?        79.55056 16.32188 0.000000 
16.32188 
1 1 1 0  1  -4  f 488.7211 21.22683 2192.137       189.8692 0.000000       
0.000000 2192.137       189.8692 ?        ?        488.7211 21.22683 0.000000 
21.22683 
1 1 1 0  1  -1  o 377.1733 16.25996 1303.553       112.2454 1303.553       
112.2454 0.000000       0.000000 377.1733 16.25996 ?        ?        0.000000 
16.25996 
1 1 1 0  1  2   o 340.6639 11.44833 1062.748       71.38001 971.4167       
99.71819 1158.722       102.2215 325.1340 16.81480 355.6057 15.70599 -30.47168 
23.00904 
1 1 1 0  1  5   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  1  8   o 275.8031 16.56672 703.6050       83.23884 703.6050       
83.23884 0.000000       0.000000 275.8031 16.56672 ?        ?        0.000000 
16.56672 
1 1 1 0  1  11  o 102.7065 13.64300 99.52063       25.01119 99.52063       
25.01119 0.000000       0.000000 102.7065 13.64300 ?        ?        0.000000 
13.64300 
1 1 1 0  1  14  o 37.60403 15.29586 11.65711       16.51580 11.65711       
16.51580 0.000000       0.000000 37.60403 15.29586 ?        ?        0.000000 
15.29586 
1 1 1 0  1  17  o 18.60048 9.584798 30.43454       25.97431 30.43454       
25.97431 0.000000       0.000000 18.60048 9.584798 ?        ?        0.000000 
9.584798 
1 1 1 0  1  20  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  2  -20 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  2  -17 o 16.63291 8.601777 -8.912092      24.65761 0.000000       
0.000000 -8.912092      24.65761 ?        ?        16.63291 8.601777 0.000000 
8.601777 
1 1 1 0  2  -14 o 25.17600 12.12668 -18.74243      16.56801 0.000000       
0.000000 -18.74243      16.56801 ?        ?        25.17600 12.12668 0.000000 
12.12668 
1 1 1 0  2  -11 o 50.35633 16.65030 22.66532       17.85004 0.000000       
0.000000 22.66532       17.85004 ?        ?        50.35633 16.65030 0.000000 
16.65030 
1 1 1 0  2  -8  o 278.4429 11.50833 711.8318       58.64850 0.000000       
0.000000 711.8318       58.64850 ?        ?        278.4429 11.50833 0.000000 
11.50833 
1 1 1 0  2  -5  o 243.5213 10.17883 543.1935       45.36732 601.5583       
67.99973 496.3747       60.90340 255.7316 14.58875 232.2384 14.39945 23.49321 
20.49819 
1 1 1 0  2  -2  o 536.9886 15.07101 2641.988       148.1207 2614.377       
209.9611 2669.344       208.9909 533.8440 21.48900 539.4464 21.16756 -5.602356 
30.16360 
1 1 1 0  2  1   o 826.3844 18.01064 6259.598       272.4079 6210.690       
333.6252 6357.419       471.8382 822.8080 22.15399 831.4958 31.00449 -8.687805 
38.10613 
1 1 1 0  2  4   f 384.7924 12.48647 1356.355       87.93762 1315.745       
122.2411 1399.912       126.5985 378.7967 17.63204 390.7212 17.70326 -11.92453 
24.98588 
1 1 1 0  2  7   o 163.4615 13.75088 248.0330       40.75689 248.0330       
40.75689 0.000000       0.000000 163.4615 13.75088 ?        ?        0.000000 
13.75088 
1 1 1 0  2  10  o 467.4894 15.34794 2019.744       131.3198 2019.744       
131.3198 0.000000       0.000000 467.4894 15.34794 ?        ?        0.000000 
15.34794 
1 1 1 0  2  13  o 69.28749 17.02461 51.08870       21.43470 51.08870       
21.43470 0.000000       0.000000 69.28749 17.02461 ?        ?        0.000000 
17.02461 
1 1 1 0  2  16  o 21.78454 10.79545 -10.54810      16.19852 -10.54810      
16.19852 0.000000       0.000000 21.78454 10.79545 ?        ?        0.000000 
10.79545 
1 1 1 0  2  19  o 8.227798 4.280362 15.39842       23.51626 15.39842       
23.51626 0.000000       0.000000 8.227798 4.280362 ?        ?        0.000000 
4.280362 
1 1 1 0  3  -18 o 13.32973 6.926766 22.93963       21.99851 0.000000       
0.000000 22.93963       21.99851 ?        ?        13.32973 6.926766 0.000000 
6.926766 
1 1 1 0  3  -15 o 58.72015 18.66642 55.01612       22.56130 0.000000       
0.000000 55.01612       22.56130 ?        ?        58.72015 18.66642 0.000000 
18.66642 
1 1 1 0  3  -12 o 227.1902 18.34328 500.0627       75.62328 0.000000       
0.000000 500.0627       75.62328 ?        ?        227.1902 18.34328 0.000000 
18.34328 
1 1 1 0  3  -9  o 277.8631 15.27329 712.7708       77.37518 0.000000       
0.000000 712.7708       77.37518 ?        ?        277.8631 15.27329 0.000000 
15.27329 
1 1 1 0  3  -6  o 499.2318 14.89128 2291.753       136.0638 2410.210       
197.7476 2185.246       187.5071 510.7278 21.15501 486.3286 21.06588 24.39914 
29.85474 
1 1 1 0  3  -3  o 968.3577 25.55940 8613.821       452.9965 8738.119       
641.6459 8490.304       639.6263 973.5074 36.01205 959.5215 36.42196 13.98590 
51.21939 
1 1 1 0  3  0   o 478.4136 9.977713 2095.561       87.36610 2239.915       
124.0317 1953.409       123.0825 494.5087 13.70409 461.7730 14.56328 32.73566 
19.99728 
1 1 1 0  3  3   o 978.0225 25.94485 8787.630       464.4173 8613.439       
655.7629 8962.913       657.8123 966.3201 37.07810 985.8583 36.45685 -19.53821 
51.99892 
1 1 1 0  3  6   o 404.4575 13.22959 1502.694       97.93264 1560.761       
135.0291 1438.251       142.2481 411.5475 17.92664 394.7839 19.68695 16.76364 
26.62594 
1 1 1 0  3  9   o 414.5150 19.01922 1586.591       144.2917 1586.591       
144.2917 0.000000       0.000000 414.5150 19.01922 ?        ?        0.000000 
19.01922 
1 1 1 0  3  12  o 77.80276 15.22894 59.20879       20.90937 59.20879       
20.90937 0.000000       0.000000 77.80276 15.22894 ?        ?        0.000000 
15.22894 
1 1 1 0  3  15  o 26.41435 13.02443 -25.40604      22.55280 -25.40604      
22.55280 0.000000       0.000000 26.41435 13.02443 ?        ?        0.000000 
13.02443 
1 1 1 0  3  18  o 13.75993 7.150552 42.52635       23.56021 42.52635       
23.56021 0.000000       0.000000 13.75993 7.150552 ?        ?        0.000000 
7.150552 
1 1 1 0  4  -19 o 7.860973 4.089554 -0.4681639     21.42271 0.000000       
0.000000 -0.4681639     21.42271 ?        ?        7.860973 4.089554 0.000000 
4.089554 
1 1 1 0  4  -16 f 29.99812 14.18869 23.99547       20.60320 0.000000       
0.000000 23.99547       20.60320 ?        ?        29.99812 14.18869 0.000000 
14.18869 
1 1 1 0  4  -13 o 29.35439 13.10256 -3.481114      14.33340 0.000000       
0.000000 -3.481114      14.33340 ?        ?        29.35439 13.10256 0.000000 
13.10256 
1 1 1 0  4  -10 o 51.52548 14.28566 25.24886       13.94096 0.000000       
0.000000 25.24886       13.94096 ?        ?        51.52548 14.28566 0.000000 
14.28566 
1 1 1 0  4  -7  o 710.5360 20.42771 4687.306       265.6526 4621.745       
371.9877 4755.542       379.5040 700.4572 29.01607 710.4035 29.18790 -9.946289 
41.15660 
1 1 1 0  4  -4  o 268.7930 16.28298 664.8193       79.72723 0.000000       
0.000000 664.8193       79.72723 ?        ?        268.7930 16.28298 0.000000 
16.28298 
1 1 1 0  4  -1  o 860.5318 13.48342 6782.926       212.3614 6682.864       
300.4653 6882.801       300.1835 853.7498 19.22894 866.4522 18.92927 -12.70239 
26.98276 
1 1 1 0  4  2   o 526.5636 10.52492 2538.872       101.4328 2516.002       
143.8428 2561.492       143.0556 524.0246 14.99782 528.7498 14.78244 -4.725220 
21.05838 
1 1 1 0  4  5   o 713.5883 19.60687 4679.190       256.0734 4508.896       
360.2416 4853.128       364.0737 698.9508 28.16040 725.2992 27.42608 -26.34839 
39.30901 
1 1 1 0  4  8   o 338.7099 12.14728 1053.251       75.30354 1033.308       
101.9457 1077.198       111.7140 335.0182 16.62616 341.4304 17.93997 -6.412201 
24.45960 
1 1 1 0  4  11  f 51.59343 15.87701 24.88648       16.45888 24.88648       
16.45888 0.000000       0.000000 51.59343 15.87701 ?        ?        0.000000 
15.87701 
1 1 1 0  4  14  o 111.1605 20.05504 156.5299       39.30088 156.5299       
39.30088 0.000000       0.000000 111.1605 20.05504 ?        ?        0.000000 
20.05504 
1 1 1 0  4  17  o 16.20024 8.345443 -5.355769      19.44127 -5.355769      
19.44127 0.000000       0.000000 16.20024 8.345443 ?        ?        0.000000 
8.345443 
1 1 1 0  5  -17 f 17.91681 9.205427 24.09607       21.04932 0.000000       
0.000000 24.09607       21.04932 ?        ?        17.91681 9.205427 0.000000 
9.205427 
1 1 1 0  5  -14 o 137.5493 12.59046 200.5723       31.34465 0.000000       
0.000000 200.5723       31.34465 ?        ?        137.5493 12.59046 0.000000 
12.59046 
1 1 1 0  5  -11 o 360.7187 12.94508 1207.622       85.46371 0.000000       
0.000000 1207.622       85.46371 ?        ?        360.7187 12.94508 0.000000 
12.94508 
1 1 1 0  5  -8  o 158.3163 7.879555 229.6608       22.83156 261.3400       
41.16631 215.5872       27.43830 168.1396 13.49075 153.0184 9.849600 15.12112 
16.70374 
1 1 1 0  5  -5  o 544.2080 12.67207 2715.953       126.2179 2769.344       
214.5163 2687.682       156.0978 548.4691 21.36976 541.0570 15.76323 7.412109 
26.55459 
1 1 1 0  5  -2  o 711.2490 13.47635 4633.971       175.4294 4926.696       
248.3335 4342.370       247.8565 733.0470 18.50952 688.1201 19.68011 44.92688 
27.01683 
1 1 1 0  5  1   o 865.5824 16.57725 6866.220       262.6209 6974.355       
372.2115 6759.020       370.5981 871.7599 23.32837 858.1685 23.59512 13.59137 
33.18045 
1 1 1 0  5  4   o 982.4485 21.02405 8862.454       378.0372 8655.718       
461.7132 9282.925       658.4631 970.0619 26.00546 1002.277 35.89510 -32.21521 
44.32541 
1 1 1 0  5  7   o 335.3562 11.60705 1033.356       71.24210 1063.146       
98.38938 1000.523       103.2924 339.5658 15.83128 328.7491 17.22698 10.81665 
23.39654 
1 1 1 0  5  10  o 191.0945 10.93688 337.1649       38.09280 376.1480       
49.17422 278.6703       60.23622 201.4409 13.41442 171.9110 19.48892 29.52991 
23.65934 
1 1 1 0  5  13  o 47.49003 18.52017 19.94214       23.23172 19.94214       
23.23172 0.000000       0.000000 47.49003 18.52017 ?        ?        0.000000 
18.52017 
1 1 1 0  5  16  o 27.42267 13.19329 16.42759       19.47393 16.42759       
19.47393 0.000000       0.000000 27.42267 13.19329 ?        ?        0.000000 
13.19329 
1 1 1 0  5  19  o 7.545378 3.923587 -21.59871      21.30627 -21.59871      
21.30627 0.000000       0.000000 7.545378 3.923587 ?        ?        0.000000 
3.923587 
1 1 1 0  6  -18 o 12.38424 6.439856 5.751781       20.81595 0.000000       
0.000000 5.751781       20.81595 ?        ?        12.38424 6.439856 0.000000 
6.439856 
1 1 1 0  6  -15 o 33.02729 14.44357 10.74426       16.58390 0.000000       
0.000000 10.74426       16.58390 ?        ?        33.02729 14.44357 0.000000 
14.44357 
1 1 1 0  6  -12 o 162.4612 13.45538 252.0236       39.64854 0.000000       
0.000000 252.0236       39.64854 ?        ?        162.4612 13.45538 0.000000 
13.45538 
1 1 1 0  6  -9  o 555.2861 13.47121 2836.383       136.9090 2890.523       
239.2031 2810.006       166.9609 557.6445 23.43695 551.9774 16.52666 5.667053 
28.67788 
1 1 1 0  6  -6  o 223.0703 7.612399 456.2513       31.07932 458.9681       
51.67419 454.7113       38.90205 222.9903 12.71400 222.5697 9.549880 0.4205627 
15.90113 
1 1 1 0  6  -3  f 1372.625 29.14632 17336.23       732.2239 16865.14       
1261.169 17575.77       899.3226 1346.225 51.18550 1380.227 35.60054 -34.00159 
62.34865 
1 1 1 0  6  0   o 1159.303 30.80840 12359.83       653.6940 12461.19       
927.0913 12259.61       921.8568 1161.183 43.62278 1151.724 43.73273 9.458862 
61.76972 
1 1 1 0  6  3   o 803.5490 15.19595 5917.651       223.4852 6165.347       
317.0500 5673.039       315.0708 819.6246 21.13510 786.1370 21.89785 33.48755 
30.43367 
1 1 1 0  6  6   o 210.5540 9.196848 406.8503       35.44141 396.8745       
48.50644 418.2751       51.90992 207.2866 12.84888 212.7390 13.40047 -5.452423 
18.56519 
1 1 1 0  6  9   o 335.7353 12.06153 1035.808       74.11526 1062.365       
100.6151 1004.303       109.5885 339.4467 16.19509 329.2167 18.25914 10.22992 
24.40649 
1 1 1 0  6  12  o 129.1439 9.915194 156.5633       23.25710 162.1751       
26.38449 137.0116       49.24823 131.0385 11.10572 113.9463 24.35321 17.09213 
26.76595 
1 1 1 0  6  15  o 38.81895 16.07738 21.92823       18.67551 21.92823       
18.67551 0.000000       0.000000 38.81895 16.07738 ?        ?        0.000000 
16.07738 
1 1 1 0  6  18  o 11.78509 6.128613 -16.07953      19.00928 -16.07953      
19.00928 0.000000       0.000000 11.78509 6.128613 ?        ?        0.000000 
6.128613 
1 1 1 0  7  -19 o ?        ?        -4.916345      47.69374 0.000000       
0.000000 -4.916345      47.69374 ?        ?        ?        ?        0.000000 
?        
1 1 1 0  7  -16 o 21.76074 10.83310 -1.760656      17.06403 0.000000       
0.000000 -1.760656      17.06403 ?        ?        21.76074 10.83310 0.000000 
10.83310 
1 1 1 0  7  -13 o 46.92651 20.53171 10.43465       33.54614 0.000000       
0.000000 10.43465       33.54614 ?        ?        46.92651 20.53171 0.000000 
20.53171 
1 1 1 0  7  -10 o 66.17886 10.99200 41.40110       12.84677 49.95404       
25.54782 38.50646       14.86254 71.90259 19.09273 63.40695 13.23464 8.495636 
23.23119 
1 1 1 0  7  -7  o 293.4120 8.689541 788.9791       46.66413 772.7775       
78.56477 797.8102       58.00415 289.6018 14.87256 294.9363 10.74540 -5.334442 
18.34821 
1 1 1 0  7  -4  o 234.8228 6.237229 504.8350       26.80652 532.4210       
51.29211 494.4689       31.44227 241.0225 11.62745 232.3788 7.392801 8.643707 
13.77865 
1 1 1 0  7  -1  o 768.4116 14.46347 5409.590       203.4112 5479.568       
288.5695 5340.482       286.7728 772.9277 20.39873 763.0436 20.53431 9.884094 
28.94419 
1 1 1 0  7  2   o 735.8541 19.84118 4966.914       267.2192 5196.292       
377.8931 4737.505       377.9169 751.8428 27.46209 717.7278 28.76922 34.11499 
39.77228 
1 1 1 0  7  5   o 434.5267 10.49444 1732.527       83.46115 1678.995       
101.2358 1846.111       147.4647 427.4623 12.93981 447.3768 18.00969 -19.91449 
22.17628 
1 1 1 0  7  8   o 844.8622 23.10063 6601.304       357.2054 6611.385       
501.8644 6590.954       508.5310 841.1445 32.59924 839.5783 33.09389 1.566162 
46.45337 
1 1 1 0  7  11  o 62.09940 13.21851 37.21215       14.56273 28.35994       
16.21269 74.18301       33.13289 54.34728 15.52613 86.51236 21.11152 -32.16508 
26.20605 
1 1 1 0  7  14  o 79.71950 14.92638 72.52806       20.97807 72.52806       
20.97807 0.000000       0.000000 79.71950 14.92638 ?        ?        0.000000 
14.92638 
1 1 1 0  7  17  o 18.25885 9.384462 38.20760       22.59295 38.20760       
22.59295 0.000000       0.000000 18.25885 9.384462 ?        ?        0.000000 
9.384462 
1 1 1 0  8  -17 o 15.10201 7.757195 -7.175649      14.79728 0.000000       
0.000000 -7.175649      14.79728 ?        ?        15.10201 7.757195 0.000000 
7.757195 
1 1 1 0  8  -14 o 51.70953 15.26509 31.90629       15.44209 0.000000       
0.000000 31.90629       15.44209 ?        ?        51.70953 15.26509 0.000000 
15.26509 
1 1 1 0  8  -11 o 147.1567 8.562516 200.4127       22.96194 169.5717       
43.08191 212.6500       27.13774 132.6469 18.22726 151.3293 9.851809 -18.68233 
20.71934 
1 1 1 0  8  -8  o 127.4331 7.223995 149.2458       16.77946 193.8696       
28.57037 125.7495       20.73158 144.9718 10.84632 116.6982 9.797101 28.27358 
14.61594 
1 1 1 0  8  -5  o 169.3766 8.672602 263.7875       26.79491 0.000000       
0.000000 263.7875       26.79491 ?        ?        169.3766 8.672602 0.000000 
8.672602 
1 1 1 0  8  -2  o 206.5395 5.838777 390.4699       22.07158 368.6974       
29.43290 418.4451       33.36306 200.6776 8.013567 213.7815 8.526826 -13.10397 
11.70145 
1 1 1 0  8  1   o 630.0748 12.19526 3636.327       140.6345 3793.311       
200.0942 3483.076       197.7017 643.2524 16.99592 616.3524 17.52559 26.90002 
24.41327 
1 1 1 0  8  4   o 549.0490 11.00395 2764.131       110.5778 2753.038       
157.4487 2774.928       155.3341 547.3846 15.71586 549.5945 15.44244 -2.209900 
22.03309 
1 1 1 0  8  7   o 359.6807 9.204654 1185.641       60.59446 1132.157       
72.42764 1310.398       110.6177 351.3457 11.26319 377.5677 16.00743 -26.22195 
19.57286 
1 1 1 0  8  10  o 360.1601 12.50862 1197.988       82.45429 1201.275       
112.2222 1194.131       121.5517 359.2436 17.06795 357.1315 18.66100 2.112091 
25.28928 
1 1 1 0  8  13  o 31.23846 13.26924 3.032397       13.22360 12.24568       
14.29691 -51.50943      34.78563 38.03186 14.61165 33.34905 16.39126 4.682812 
21.95846 
1 1 1 0  8  16  o 22.81697 11.25303 8.636115       16.86589 8.636115       
16.86589 0.000000       0.000000 22.81697 11.25303 ?        ?        0.000000 
11.25303 
1 1 1 0  8  19  o 6.873008 3.571218 -12.42285      19.74716 -12.42285      
19.74716 0.000000       0.000000 6.873008 3.571218 ?        ?        0.000000 
3.571218 
1 1 1 0  9  -18 o 10.43027 5.425043 -19.16143      15.30828 0.000000       
0.000000 -19.16143      15.30828 ?        ?        10.43027 5.425043 0.000000 
5.425043 
1 1 1 0  9  -15 o 19.92803 9.637290 -9.786023      10.72115 0.000000       
0.000000 -9.786023      10.72115 ?        ?        19.92803 9.637290 0.000000 
9.637290 
1 1 1 0  9  -12 o 195.9268 8.880818 360.6793       31.84602 335.7669       
59.74971 370.5646       37.63766 180.9530 18.29223 197.3600 10.45700 -16.40695 
21.07023 
1 1 1 0  9  -9  o 423.4305 10.83613 1648.149       83.97785 1528.846       
142.8714 1711.124       103.8024 405.8632 19.23345 430.9852 13.15942 -25.12198 
23.30442 
1 1 1 0  9  -6  o 317.9104 7.539042 925.8144       43.86613 912.6009       
85.23335 930.5754       51.16211 315.1846 14.77530 318.6702 8.771999 -3.485626 
17.18305 
1 1 1 0  9  -3  o 277.8168 6.098361 706.6717       31.00844 786.7250       
47.36706 646.6354       41.01974 293.0483 8.831386 265.6917 8.435418 27.35663 
12.21268 
1 1 1 0  9  0   o 310.7072 7.453532 883.7981       42.38594 827.0645       
60.65219 937.9526       59.25768 300.4984 11.02798 320.0315 10.11681 -19.53311 
14.96550 
1 1 1 0  9  3   o 118.6735 5.578007 128.9353       12.11549 124.5690       
17.52143 132.9357       16.77099 116.3232 8.284032 120.2342 7.661082 -3.911003 
11.28350 
1 1 1 0  9  6   o 367.1669 9.511851 1235.661       63.92002 1220.433       
77.55078 1267.925       112.8833 364.7544 11.61655 371.3225 16.61001 -6.568054 
20.26911 
1 1 1 0  9  9   o 248.4008 7.738702 565.9552       35.18273 537.7255       
40.94294 645.6435       68.78973 242.0080 9.243593 264.2084 14.27854 -22.20041 
17.00943 
1 1 1 0  9  12  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  9  15  o 25.42863 11.92019 -1.307694      13.97640 -4.019303      
14.82095 20.47125       42.00307 25.01756 11.89129 35.11380 17.39778 -10.09624 
21.07334 
1 1 1 0  9  18  o 11.44005 5.957259 48.40834       33.15828 48.40834       
33.15828 0.000000       0.000000 11.44005 5.957259 ?        ?        0.000000 
5.957259 
1 1 1 0  10 -19 o ?        ?        15.22737       52.48206 0.000000       
0.000000 15.22737       52.48206 ?        ?        ?        ?        0.000000 
?        
1 1 1 0  10 -16 o 21.53796 10.56157 10.01118       14.18099 0.000000       
0.000000 10.01118       14.18099 ?        ?        21.53796 10.56157 0.000000 
10.56157 
1 1 1 0  10 -13 o 50.99634 13.28628 27.62734       12.52528 32.02782       
27.64950 26.49115       14.04951 53.35649 20.36232 49.51384 14.54456 3.842651 
25.02336 
1 1 1 0  10 -10 o 120.9075 7.874446 134.9345       17.33028 127.8327       
30.58608 138.2925       21.03219 116.4190 14.68106 122.1772 9.479808 -5.758255 
17.47570 
1 1 1 0  10 -7  o 918.1442 17.12423 7752.355       287.7599 7588.752       
571.5610 7807.905       333.0490 901.6014 34.63695 920.6788 19.76476 -19.07745 
39.87936 
1 1 1 0  10 -4  o 575.6985 11.22171 3042.402       118.2395 3024.903       
167.2480 3059.888       167.1840 573.1365 15.94389 576.4633 15.84581 -3.326843 
22.47882 
1 1 1 0  10 -1  o 470.6228 10.43602 2029.379       89.89099 2078.300       
128.2531 1982.141       126.0263 475.9695 14.72246 464.8209 14.81382 11.14859 
20.88540 
1 1 1 0  10 2   o 273.2986 9.416250 684.4531       47.10031 652.8464       
66.12936 716.9956       67.10107 266.3716 13.60975 279.5416 13.11519 -13.17004 
18.90062 
1 1 1 0  10 5   o 382.3842 8.434559 1339.946       59.02972 1369.668       
84.82677 1312.039       82.19662 386.3250 11.99697 378.1210 11.87722 8.204010 
16.88181 
1 1 1 0  10 8   o 186.8123 7.155922 319.7909       24.46693 341.1778       
28.56205 260.8348       47.42189 192.9225 8.089062 167.5810 15.64212 25.34146 
17.60991 
1 1 1 0  10 11  o 140.2132 10.45380 183.8933       26.63416 183.8933       
26.63416 0.000000       0.000000 140.2132 10.45380 ?        ?        0.000000 
10.45380 
1 1 1 0  10 14  o 42.19444 14.71145 21.12374       13.95511 22.98822       
15.03976 9.578243       37.42558 43.53493 15.26719 41.73343 19.54510 1.801502 
24.80117 
1 1 1 0  10 17  o 16.94125 8.765820 27.89438       25.72452 27.89438       
25.72452 0.000000       0.000000 16.94125 8.765820 ?        ?        0.000000 
8.765820 
1 1 1 0  11 -17 o 16.83376 8.610969 17.86728       16.25212 0.000000       
0.000000 17.86728       16.25212 ?        ?        16.83376 8.610969 0.000000 
8.610969 
1 1 1 0  11 -14 o 49.37836 13.96288 29.45682       13.18178 -13.55162      
31.47109 38.60754       14.51653 34.26544 16.55661 56.73890 14.05232 -22.47346 
21.71610 
1 1 1 0  11 -11 o 112.1081 8.131265 117.0990       16.57067 139.3697       
30.54269 107.8091       19.72631 120.3369 14.13691 106.9937 10.19687 13.34319 
17.43067 
1 1 1 0  11 -8  o 258.4931 6.934829 612.3427       32.80901 527.3663       
64.10708 642.4985       38.18935 238.8452 14.73695 264.7266 7.881998 -25.88145 
16.71238 
1 1 1 0  11 -5  o 522.0259 9.307550 2496.809       88.92746 2471.435       
138.0061 2514.826       116.2889 518.9181 14.53086 523.6857 12.13275 -4.767639 
18.93012 
1 1 1 0  11 -2  o 454.6096 9.273244 1894.828       77.15760 1819.258       
106.3087 1978.948       112.1610 445.0433 13.05143 464.1448 13.20323 -19.10150 
18.56516 
1 1 1 0  11 1   o 488.8836 10.26043 2191.727       91.80776 2109.356       
130.9954 2271.243       128.7064 479.0555 14.94038 497.2115 14.14330 -18.15598 
20.57299 
1 1 1 0  11 4   o 454.3254 9.620046 1892.240       79.99311 1911.013       
114.6714 1874.445       111.6440 456.1576 13.73510 451.7993 13.50149 4.358246 
19.25988 
1 1 1 0  11 7   o 348.3273 16.62575 1116.062       105.9930 1116.062       
105.9930 0.000000       0.000000 348.3273 16.62575 ?        ?        0.000000 
16.62575 
1 1 1 0  11 10  o 128.8055 6.339853 152.3303       14.94589 152.7003       
16.22186 150.2518       38.44594 128.7387 6.909920 125.5379 17.18386 3.200859 
18.52113 
1 1 1 0  11 13  f 22.11035 10.24387 -6.651947      9.849203 -7.015635      
10.34565 -3.132957      32.18123 22.60070 10.48087 41.09800 18.85060 -18.49730 
21.56835 
1 1 1 0  11 16  o 20.28675 10.25440 6.444751       18.46042 6.444751       
18.46042 0.000000       0.000000 20.28675 10.25440 ?        ?        0.000000 
10.25440 
1 1 1 0  11 19  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  12 -18 o 8.962934 4.665595 -10.87280      13.29669 0.000000       
0.000000 -10.87280      13.29669 ?        ?        8.962934 4.665595 0.000000 
4.665595 
1 1 1 0  12 -15 o 21.27535 9.986108 -0.3853090     9.862866 25.31050       
30.61501 -3.361001      10.41831 30.03775 14.87747 20.48697 9.801915 9.550779 
17.81619 
1 1 1 0  12 -12 o 50.47249 11.69031 25.71277       10.58692 36.13603       
22.40448 22.71627       12.01268 57.77481 18.62643 47.12457 13.33063 10.65024 
22.90523 
1 1 1 0  12 -9  f 206.3654 6.475453 390.5853       24.45769 383.7744       
48.61681 392.8931       28.29948 203.4470 13.12654 206.8980 7.473321 -3.451035 
15.10485 
1 1 1 0  12 -6  o 407.3199 8.736640 1519.971       65.13111 1369.640       
126.3677 1574.352       76.00392 385.9647 17.88876 414.4694 10.01925 -28.50464 
20.50349 
1 1 1 0  12 -3  o 485.2973 14.59553 2162.661       129.6391 2236.201       
175.0255 2073.278       192.9584 492.8304 19.40418 474.0882 22.23801 18.74222 
29.51358 
1 1 1 0  12 0   o 156.2343 10.27921 224.8161       29.22891 191.6804       
44.61119 249.7395       38.69011 143.2592 17.36935 164.4116 12.96273 -21.15242 
21.67318 
1 1 1 0  12 3   o 721.2461 14.16177 4775.866       186.9431 4614.849       
266.1619 4932.635       262.6285 707.7197 20.54832 731.9041 19.60556 -24.18433 
28.40091 
1 1 1 0  12 6   o 471.8236 9.909376 2040.151       85.57252 2050.971       
123.2242 2030.074       118.9259 472.7110 14.24268 470.3378 13.81523 2.373169 
19.84224 
1 1 1 0  12 9   o 162.1819 9.733882 242.7683       28.75962 216.2906       
38.00224 278.2596       43.99776 152.3698 13.77603 172.9264 14.02222 -20.55661 
19.65710 
1 1 1 0  12 12  o 84.03935 6.751248 66.42949       10.29661 68.02715       
10.79558 50.33508       34.26418 84.96293 7.004819 65.91446 23.04805 19.04847 
24.08901 
1 1 1 0  12 15  o 21.19846 10.61563 -17.98695      17.47853 -20.71736      
19.78920 -8.300424      37.27332 21.81747 10.97637 26.73396 13.62036 -4.916489 
17.49271 
1 1 1 0  12 18  o 9.548429 4.972547 22.59595       19.23615 22.59595       
19.23615 0.000000       0.000000 9.548429 4.972547 ?        ?        0.000000 
4.972547 
1 1 1 0  13 -16 o 26.05809 11.95655 25.96600       12.96307 2.055314       
39.76892 28.80852       13.71197 19.95059 10.34314 26.45448 12.19665 -6.503887 
15.99184 
1 1 1 0  13 -13 o 28.74458 14.24084 -47.79662      28.12098 0.000000       
0.000000 -47.79662      28.12098 ?        ?        28.74458 14.24084 0.000000 
14.24084 
1 1 1 0  13 -10 f 368.6237 8.552012 1255.732       57.69790 1186.354       
115.0188 1279.062       66.69682 352.1432 17.90499 371.4608 9.810330 -19.31763 
20.41645 
1 1 1 0  13 -7  o 452.2036 10.67530 1876.748       88.35326 1882.834       
154.2162 1873.775       107.7988 451.5946 18.65833 451.5229 13.04445 
0.7168579E-01  22.76600 
1 1 1 0  13 -4  o 224.2270 5.406652 460.2484       22.18834 430.0310       
33.30667 484.3593       29.75153 216.6926 8.398054 229.9994 7.067636 -13.30676 
10.97628 
1 1 1 0  13 -1  o 460.6609 13.26614 1946.733       111.8495 1917.171       
157.6830 1976.670       158.6800 456.5779 18.86954 463.6292 18.70006 -7.051270 
26.56599 
1 1 1 0  13 2   o 684.1411 13.58154 4292.746       170.0603 4118.925       
242.1074 4462.031       238.9274 669.3170 19.76368 696.8022 18.73475 -27.48517 
27.23222 
1 1 1 0  13 5   o 560.7775 11.45818 2882.510       117.6020 2957.805       
168.6938 2811.319       164.0328 567.5862 16.23898 553.3575 16.19632 14.22870 
22.93524 
1 1 1 0  13 8   o 171.4494 7.910799 269.6424       24.82359 280.5562       
29.99051 245.8968       44.23707 174.5456 9.422768 162.5443 15.04032 12.00125 
17.74824 
1 1 1 0  13 11  o 79.11269 13.75484 62.02585       19.19333 51.32987       
24.32169 79.68232       31.24895 69.97910 18.65129 86.66302 20.09243 -16.68392 
27.41489 
1 1 1 0  13 14  o 38.62635 9.730134 16.51921       6.875339 15.59585       
6.989286 44.14714       38.23141 37.32954 10.02002 44.87417 20.56926 -7.544624 
22.88001 
1 1 1 0  13 17  o 13.45983 6.686883 1.429573       6.367109 0.2903459      
6.409509 86.68224       55.44643 13.13627 6.555514 14.69579 7.652716 -1.559525 
10.07665 
1 1 1 0  14 -17 o 11.75768 6.058197 -10.81225      10.33877 39.29359       
40.72064 -14.26477      10.68903 13.48030 7.020260 11.56128 5.965594 1.919024 
9.212620 
1 1 1 0  14 -14 o 59.47693 12.50663 43.80657       13.18252 23.30696       
28.43583 49.41825       14.87784 37.73764 17.45650 61.88222 13.51460 -24.14457 
22.07654 
1 1 1 0  14 -11 o 26.50143 10.06737 4.887416       6.739311 22.03256       
16.35526 1.380945       7.396426 47.67302 15.94448 24.06828 10.05529 23.60474 
18.85034 
1 1 1 0  14 -8  o 305.0832 7.517098 853.8825       41.97367 827.4139       
81.37956 863.4760       48.99327 299.2360 14.85912 306.6592 8.729153 -7.423218 
17.23345 
1 1 1 0  14 -5  o 354.5892 7.151160 1151.473       46.40988 1201.099       
71.13861 1114.702       61.23595 361.9803 10.73772 348.7775 9.592891 13.20276 
14.39869 
1 1 1 0  14 -2  o 211.7542 7.279748 410.5478       28.21349 408.7627       
45.22463 411.6851       36.09975 210.8793 11.76432 212.0131 9.303219 -1.133759 
14.99830 
1 1 1 0  14 1   o 620.5828 12.30291 3529.414       139.7385 3548.057       
199.5387 3511.470       195.7558 621.7590 17.53464 618.5698 17.29089 3.189148 
24.62597 
1 1 1 0  14 4   o 673.4382 13.40706 4158.616       165.2493 4140.708       
236.0673 4175.823       231.3983 671.2750 19.21441 674.1813 18.75319 -2.906372 
26.84912 
1 1 1 0  14 7   o 55.59571 9.456417 29.14711       9.277693 62.78703       
19.06100 18.70305       10.62069 81.59717 13.21519 44.50968 12.51478 37.08749 
18.20058 
1 1 1 0  14 10  o 77.75472 13.08940 58.43784       17.96582 69.26633       
22.50216 39.39883       29.83751 84.13226 15.17162 64.07584 21.53538 20.05642 
26.34295 
1 1 1 0  14 13  o 44.21590 16.44197 22.02576       17.76935 34.75520       
20.70354 -13.57909      34.62537 52.63258 17.93757 37.92907 18.06993 14.70352 
25.46132 
1 1 1 0  14 16  o 41.35321 11.02983 32.12914       8.501748 33.50261       
8.629735 -13.14746      49.54794 42.42362 11.01641 19.36654 10.06933 23.05708 
14.92490 
1 1 1 0  15 -18 o ?        ?        -99.79138      47.42701 0.000000       
0.000000 -99.79138      47.42701 ?        ?        ?        ?        0.000000 
?        
1 1 1 0  15 -15 o 23.65233 10.21859 8.172502       8.093180 11.26738       
27.75323 7.884860       8.460919 24.57329 12.43878 23.44330 10.28280 1.129988 
16.13875 
1 1 1 0  15 -12 o 135.1910 23.93589 225.6409       57.05758 0.000000       
0.000000 225.6409       57.05758 ?        ?        135.1910 23.93589 0.000000 
23.93589 
1 1 1 0  15 -9  o 230.2058 6.574753 487.2788       27.70155 503.3175       
53.87738 481.5152       32.29768 232.1240 12.73030 228.6352 7.718269 3.488815 
14.88732 
1 1 1 0  15 -6  o 505.8608 9.427354 2346.763       87.28292 2494.080       
135.4719 2242.209       114.1277 520.7894 14.21277 494.0459 12.62163 26.74350 
19.00811 
1 1 1 0  15 -3  o 295.2412 10.62625 798.6548       57.42031 814.3581       
74.08649 775.0316       90.86832 298.0151 13.58289 290.0533 17.19363 7.961884 
21.91155 
1 1 1 0  15 0   o 1168.201 30.70029 12592.97       656.3998 12604.50       
927.7053 12581.40       928.8747 1163.864 43.55115 1162.754 43.64765 1.109375 
61.65890 
1 1 1 0  15 3   o 301.0016 7.687736 829.6443       42.35218 812.5920       
61.46535 845.0588       58.43922 297.7834 11.27773 303.7012 10.51355 -5.917786 
15.41823 
1 1 1 0  15 6   o 305.4084 11.36393 856.2275       63.52108 808.3693       
100.5101 888.0543       81.96494 295.3958 18.68705 310.7399 14.41195 -15.34412 
23.59895 
1 1 1 0  15 9   f 159.3025 9.713981 235.4933       28.18694 209.3413       
37.35228 270.0834       42.95762 149.0784 13.84792 169.4393 13.97691 -20.36086 
19.67534 
1 1 1 0  15 12  o 21.32330 10.37971 -20.68106      12.97937 -23.10333      
15.04247 -13.62253      25.67817 23.04730 11.20869 35.12168 16.36298 -12.07438 
19.83385 
1 1 1 0  15 15  o 20.52525 10.38247 -14.59001      19.13022 -17.38357      
21.67797 -4.756855      40.67112 20.89034 10.61800 23.82544 12.26353 -2.935104 
16.22147 
1 1 1 0  15 18  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  16 -16 o 16.29395 7.956115 1.869671       7.795216 24.98034       
32.85930 0.4914843      8.024281 18.29413 9.481887 15.91000 7.830132 2.384128 
12.29704 
1 1 1 0  16 -13 o 59.44489 8.680127 36.18601       9.165434 11.16773       
23.41841 40.71140       9.959935 37.75173 16.80683 62.94191 8.893572 -25.19019 
19.01486 
1 1 1 0  16 -10 o 86.73409 12.15239 72.76495       18.76164 0.000000       
0.000000 72.76495       18.76164 ?        ?        86.73409 12.15239 0.000000 
12.15239 
1 1 1 0  16 -7  o 211.2693 9.784223 410.0773       37.83303 0.000000       
0.000000 410.0773       37.83303 ?        ?        211.2693 9.784223 0.000000 
9.784223 
1 1 1 0  16 -4  f 226.4444 6.342533 469.5546       26.28650 470.2609       
34.71896 468.6060       40.23815 226.5596 8.372900 226.1156 9.722971 0.4439240 
12.83127 
1 1 1 0  16 -1  o 333.0187 8.917199 1015.712       54.35074 951.3057       
89.72433 1053.043       68.30959 322.0356 15.22292 339.0107 11.00931 -16.97504 
18.78675 
1 1 1 0  16 2   o 589.0698 13.63789 3182.161       147.0356 3213.007       
250.8619 3166.019       181.4754 590.7474 23.20195 587.2463 16.88454 3.501099 
28.69526 
1 1 1 0  16 5   o 96.22165 7.165691 85.28737       12.52898 105.0625       
19.18636 70.58531       16.54330 106.5758 9.951293 87.08367 10.59804 19.49216 
14.53777 
1 1 1 0  16 8   o 366.7139 9.492005 1238.729       63.70797 1255.221       
110.8849 1230.603       77.83734 366.7267 16.52044 364.9051 11.65466 1.821594 
20.21771 
1 1 1 0  16 11  o 114.7812 11.31819 127.7506       23.46746 137.5227       
29.69872 111.5060       38.29114 117.3737 14.10737 100.2372 21.51530 17.13647 
25.72792 
1 1 1 0  16 14  o 37.08751 16.10220 31.80491       20.29531 25.43778       
23.92462 48.14648       38.32833 33.61987 15.70712 35.29733 17.31976 -1.677460 
23.38135 
1 1 1 0  16 17  o 10.39818 5.414569 -41.32408      20.58226 -62.88548      
22.43185 73.48478       51.76240 10.22991 5.327762 11.37180 5.910851 -1.141891 
7.957588 
1 1 1 0  17 -17 o 10.53850 5.437131 4.759995       8.817724 0.000000       
0.000000 4.759995       8.817724 ?        ?        10.53850 5.437131 0.000000 
5.437131 
1 1 1 0  17 -14 o 18.73018 8.622605 -0.9005851     6.818055 -14.41764      
21.78716 0.5668604      7.178615 23.97581 11.98340 19.96441 9.059489 4.011395 
15.02252 
1 1 1 0  17 -11 o 153.8052 6.227073 220.2488       17.52926 265.8787       
35.98793 206.0555       20.07121 164.8458 12.01070 148.2465 7.397427 16.59933 
14.10599 
1 1 1 0  17 -8  o 191.7185 6.214123 337.7275       21.80481 316.2905       
41.12732 346.1092       25.71666 184.0668 12.27852 193.9421 7.244929 -9.875275 
14.25661 
1 1 1 0  17 -5  o 229.8133 6.444848 483.8098       27.10792 478.9307       
35.60547 490.5378       41.81056 228.5643 8.511381 231.2456 9.878798 -2.681305 
13.03972 
1 1 1 0  17 -2  o 183.2216 6.113960 307.3679       20.50254 375.3373       
27.23798 218.5141       31.14269 202.4454 7.351206 153.9935 11.12442 48.45183 
13.33391 
1 1 1 0  17 1   o 276.9942 8.339648 702.7588       42.27920 741.4468       
69.80170 680.3401       53.13529 284.3159 13.41395 272.4635 10.65531 11.85233 
17.13096 
1 1 1 0  17 4   o 206.9495 7.612494 392.3722       28.83366 479.8856       
48.07098 343.1935       36.03580 228.4108 11.53628 193.1894 10.22803 35.22142 
15.41747 
1 1 1 0  17 7   o 444.7187 13.54875 1828.193       110.2791 1785.465       
153.6557 1873.582       158.3673 437.2888 19.19871 447.8934 19.31890 -10.60464 
27.23619 
1 1 1 0  17 10  o 75.13302 13.73847 55.87169       18.19580 59.57931       
22.86835 49.47404       30.03984 76.38438 16.81330 68.54692 21.50847 7.837463 
27.30021 
1 1 1 0  17 13  o 32.81747 14.40223 8.612796       16.61754 8.101597       
19.51807 9.959620       31.68090 33.64413 15.13274 37.21299 17.59911 -3.568859 
23.21052 
1 1 1 0  17 16  o 16.88094 8.705431 19.08778       22.13438 14.65615       
24.88778 35.85751       48.41362 16.53786 8.561517 16.49289 8.587054 
0.4497337E-01  12.12589 
1 1 1 0  18 -15 o 20.99811 9.497240 5.898242       7.812723 -28.27138      
27.14375 8.984715       8.157949 19.80623 10.18557 22.91517 10.07295 -3.108938 
14.32516 
1 1 1 0  18 -12 o 59.53131 8.173595 35.08247       8.670644 38.82486       
20.05808 34.22246       9.615448 55.69167 17.58949 58.13468 9.354320 -2.443005 
19.92218 
1 1 1 0  18 -9  o 208.8206 6.454021 402.6419       24.66677 388.5025       
47.37440 407.9008       28.89213 202.0870 12.87551 209.8444 7.522702 -7.757370 
14.91207 
1 1 1 0  18 -6  o 222.0372 9.718200 453.1121       39.49298 428.3275       
48.23340 503.5269       68.79179 215.2576 12.29380 232.6169 16.26026 -17.35925 
20.38464 
1 1 1 0  18 -3  o 994.4830 26.07526 9169.035       474.6072 8634.872       
660.0221 9740.966       682.9572 958.3994 37.62734 1018.640 36.63232 -60.24023 
52.51423 
1 1 1 0  18 0   o 540.9883 12.84915 2684.980       127.2245 2697.931       
215.4570 2678.048       157.6419 541.0298 21.75861 539.9242 15.95257 1.105652 
26.98002 
1 1 1 0  18 3   o 439.8363 10.85812 1774.376       87.40863 1747.779       
147.7704 1788.690       108.4081 435.5839 18.53562 441.3431 13.42075 -5.759186 
22.88418 
1 1 1 0  18 6   f 202.4737 7.558518 376.1416       28.01004 438.7645       
47.51133 342.7815       34.67722 217.9310 11.95727 192.8615 9.856977 25.06958 
15.49634 
1 1 1 0  18 9   o 182.6505 7.245521 308.7606       24.22138 339.8622       
43.83853 295.0941       29.05971 189.0385 12.74500 177.8232 8.957569 11.21527 
15.57796 
1 1 1 0  18 12  o 47.40964 16.68083 26.70240       17.96144 29.58018       
21.71182 20.46266       31.97061 49.02274 18.18548 45.97930 20.08243 3.043438 
27.09272 
1 1 1 0  18 15  f 22.64699 11.34245 10.82461       19.98347 -1.090481      
22.68860 52.04446       42.19997 21.29580 10.82796 24.15063 12.43382 -2.854830 
16.48771 
1 1 1 0  19 -16 f 11.68651 5.985640 -6.658901      8.098394 -38.21454      
29.40419 -4.068806      8.424200 12.68456 6.604778 12.12361 6.201422 0.5609560 
9.059841 
1 1 1 0  19 -13 o 49.12399 9.688318 27.63898       8.401144 40.94379       
21.14904 25.14618       9.154396 45.00855 17.63774 45.23368 11.13284 
-0.2251282     20.85737 
1 1 1 0  19 -10 o 110.5552 6.153245 113.7271       12.40132 114.7328       
24.27907 113.3720       14.42501 108.3572 12.46979 110.0487 7.201523 -1.691544 
14.39991 
1 1 1 0  19 -7  o 193.9707 6.301555 345.8987       22.37136 371.4519       
29.25058 309.8860       34.72483 200.7333 7.961713 182.5809 10.43476 18.15245 
13.12528 
1 1 1 0  19 -4  o 465.4262 10.00056 1988.284       85.18902 2180.748       
117.1743 1772.493       124.0724 486.9030 13.14865 438.5359 15.45830 48.36716 
20.29399 
1 1 1 0  19 -1  o 361.3870 7.995641 1196.587       52.88520 1080.575       
71.59649 1335.889       78.45512 343.2097 11.39787 381.6211 11.23261 -38.41135 
16.00259 
1 1 1 0  19 2   o 345.9745 9.474040 1097.393       59.99123 1113.538       
99.84098 1088.269       75.05016 347.9575 15.67741 344.3508 11.90809 3.606689 
19.68715 
1 1 1 0  19 5   o 39.10923 12.07887 14.03725       9.516309 45.00629       
15.89072 -3.279664      11.88270 68.75313 13.10668 27.62229 12.14916 41.13084 
17.87140 
1 1 1 0  19 8   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  19 11  f 110.3476 11.83539 122.3315       23.52991 112.2018       
29.53228 139.9404       38.93705 101.6905 16.42751 109.6912 20.13676 -8.000732 
25.98754 
1 1 1 0  19 14  o 29.48418 13.94442 17.05287       19.89235 29.28927       
23.38163 -15.01448      37.85119 32.19296 15.19251 26.41894 13.48334 5.774015 
20.31287 
1 1 1 0  20 -14 o 42.89927 11.18710 26.56627       8.874668 22.33561       
24.43277 27.20928       9.525240 28.76131 14.05276 42.18554 11.84847 -13.42423 
18.38114 
1 1 1 0  20 -11 o 48.32078 9.039890 23.37029       7.700874 37.07915       
16.18671 19.35965       8.755181 57.47513 15.16683 43.12901 11.04359 14.34612 
18.76150 
1 1 1 0  20 -8  o 126.9364 5.957510 148.4261       13.84075 150.2062       
25.77771 147.7050       16.40621 126.1637 11.28260 126.2538 7.129100 
-0.9016418E-01 13.34621 
1 1 1 0  20 -5  o 234.1176 6.569324 503.0190       28.14900 502.1068       
37.02809 504.2680       43.32740 233.6602 8.658412 233.9514 10.11879 
-0.2912750     13.31758 
1 1 1 0  20 -2  o 334.0965 7.884616 1023.189       48.21263 1038.548       
65.21318 1004.674       71.59930 336.3663 10.59289 330.7110 11.82910 5.655304 
15.87882 
1 1 1 0  20 1   o 498.8538 12.14209 2285.472       110.8601 2422.008       
187.2314 2211.763       137.5669 511.9825 19.98090 490.2245 15.33241 21.75809 
25.18570 
1 1 1 0  20 4   f 454.6147 11.25371 1902.159       93.63699 1911.217       
158.4800 1897.302       116.0618 453.2724 19.10322 453.3304 13.98833 
-0.5798340E-01 23.67713 
1 1 1 0  20 7   o 202.3721 12.76178 384.8083       47.02625 0.000000       
0.000000 384.8083       47.02625 ?        ?        202.3721 12.76178 0.000000 
12.76178 
1 1 1 0  20 10  o 130.6649 7.173649 160.2025       17.09002 175.7428       
32.05265 154.0298       20.20101 132.9854 13.34911 127.3688 8.718092 5.616577 
15.94378 
1 1 1 0  20 13  o 42.99304 17.18937 37.60914       20.46651 22.70852       
24.08001 76.38387       38.84446 35.41763 16.26764 44.80159 20.60868 -9.383953 
26.25555 
1 1 1 0  20 16  o 13.02360 6.774806 45.28894       24.39179 21.23886       
27.29875 140.5146       54.32020 12.46954 6.492123 12.73502 6.625866 
-0.2654772     9.276301 
1 1 1 0  21 -15 o 15.01061 7.394266 0.9457517      7.210663 -58.67729      
24.64095 6.529533       7.540752 14.26971 7.413650 17.03471 8.199138 -2.765000 
11.05387 
1 1 1 0  21 -12 o 31.28057 10.59385 10.88610       7.221016 25.68108       
17.11174 7.680634       7.964945 42.01096 16.02210 28.07287 10.87296 13.93809 
19.36308 
1 1 1 0  21 -9  o 125.0769 6.110467 144.8963       13.98814 156.6448       
26.52365 140.3696       16.46385 127.6900 11.47168 122.5649 7.373652 5.125099 
13.63709 
1 1 1 0  21 -6  o 323.8534 8.539729 968.2697       50.61753 991.1883       
61.63405 920.7852       88.71626 327.0140 10.29784 312.6850 15.50200 14.32898 
18.61068 
1 1 1 0  21 -3  o 221.3694 7.676188 449.8192       31.10079 443.6605       
48.97562 453.9810       40.26041 218.9957 12.26838 222.1667 9.901270 -3.171005 
15.76542 
1 1 1 0  21 0   o 139.2365 7.415704 178.2597       18.82982 193.1440       
29.43076 167.9444       24.50073 144.5281 11.21384 134.8652 9.997104 9.662918 
15.02306 
1 1 1 0  21 3   o 360.9665 9.594302 1198.063       63.38532 1083.639       
105.3930 1262.904       79.33739 341.6079 16.85681 370.1756 11.71013 -28.56766 
20.52508 
1 1 1 0  21 6   o 417.1451 13.42799 1627.194       102.5195 0.000000       
0.000000 1627.194       102.5195 ?        ?        417.1451 13.42799 0.000000 
13.42799 
1 1 1 0  21 9   o 76.63873 12.99627 57.98442       17.57820 61.84984       
21.99108 51.14428       29.25371 77.89082 15.96234 69.02767 21.15452 8.863144 
26.50113 
1 1 1 0  21 12  o 38.78263 16.15608 20.72999       19.01643 6.657608       
22.59763 54.87733       35.20121 33.71793 15.58461 48.47844 21.12604 -14.76051 
26.25242 
1 1 1 0  21 15  o 16.25535 8.382128 2.460205       20.44741 -0.1517575     
23.54441 10.47570       41.24483 16.17829 8.373857 16.50241 8.587072 
-0.3241253     11.99414 
1 1 1 0  22 -13 o 23.88323 9.993032 5.348864       7.320709 31.36233       
18.96075 0.7916364      7.936091 37.77937 15.95960 21.14281 9.566465 16.63657 
18.60715 
1 1 1 0  22 -10 o 115.6573 6.318377 126.3772       13.32416 140.0263       
25.58868 121.2998       15.60688 117.0621 12.11878 112.5040 7.624504 4.558159 
14.31775 
1 1 1 0  22 -7  o 62.34897 7.609274 36.45462       8.503065 30.99094       
10.48490 46.95219       14.53338 56.79313 10.47281 69.88802 11.78098 -13.09489 
15.76297 
1 1 1 0  22 -4  o 287.2688 7.360469 758.9056       38.69924 826.0345       
51.72473 673.5490       58.32595 299.2315 9.444579 269.5915 11.82081 29.64001 
15.13049 
1 1 1 0  22 -1  o 65.94782 7.704446 40.47606       9.124014 34.72683       
11.27200 51.40062       15.53811 60.54377 10.55622 73.72639 11.92200 -13.18262 
15.92382 
1 1 1 0  22 2   o 133.5908 7.532701 164.4317       18.34258 147.0775       
28.95247 176.0675       23.70733 125.4847 12.78484 137.9930 9.443560 -12.50826 
15.89443 
1 1 1 0  22 5   o 372.9447 12.01702 1292.512       82.02561 1201.077       
113.4143 1392.795       118.7747 356.5588 17.37914 384.2996 16.88673 -27.74075 
24.23213 
1 1 1 0  22 8   o 76.96953 8.764231 55.94772       12.12626 50.57572       
21.13268 58.58483       14.80646 70.59314 16.62989 78.24118 10.61364 -7.648041 
19.72822 
1 1 1 0  22 11  o 48.04692 10.49229 24.83542       8.968155 75.32331       
22.63797 15.43690       9.767280 77.42657 16.48068 37.22931 12.31688 40.19726 
20.57470 
1 1 1 0  22 14  o 21.37249 10.76940 6.402009       19.46682 -6.332556      
22.08796 50.70810       41.19982 20.17210 10.29560 23.30770 12.01331 -3.135599 
15.82147 
1 1 1 0  23 -14 o 18.20232 8.633265 4.074100       7.730459 -11.75013      
21.06956 6.535680       8.310001 17.84897 9.173084 19.33984 9.105561 -1.490868 
12.92504 
1 1 1 0  23 -11 o 27.40081 10.22625 6.954714       6.886077 16.72704       
14.62727 4.172273       7.805078 38.20536 14.75215 25.47925 10.45656 12.72611 
18.08219 
1 1 1 0  23 -8  o 35.63945 11.77135 11.74184       8.922588 10.47232       
12.60029 13.01870       12.63668 36.80261 13.81382 38.89778 13.95852 -2.095165 
19.63828 
1 1 1 0  23 -5  o 58.23121 7.927958 31.82901       8.229763 40.31695       
10.06604 14.71761       14.29225 65.53683 8.599560 42.10418 14.87273 23.43264 
17.17994 
1 1 1 0  23 -2  o 45.38663 9.864444 19.72732       7.960286 12.37075       
9.599082 35.92672       14.24431 37.27699 12.20449 61.09543 13.12966 -23.81845 
17.92590 
1 1 1 0  23 1   o 159.8219 16.12912 240.6334       46.53439 0.000000       
0.000000 240.6334       46.53439 ?        ?        159.8219 16.12912 0.000000 
16.12912 
1 1 1 0  23 4   o 67.22428 12.21476 43.22148       14.47507 46.96546       
18.98011 38.01658       22.37888 69.52390 15.32852 62.74792 18.33495 6.775970 
23.89841 
1 1 1 0  23 7   o 26.80813 11.08414 2.113200       8.854966 -32.19091      
14.97511 20.55627       10.98028 21.38878 10.55889 45.88480 12.66154 -24.49602 
16.48651 
1 1 1 0  23 10  o 35.96945 14.76316 9.979388       15.56008 16.80413       
18.99567 -3.938958      27.12722 41.35600 16.55122 36.81496 17.03687 4.541031 
23.75285 
1 1 1 0  23 13  o 25.46245 12.40896 3.369744       18.70470 5.351093       
21.49767 -2.803954      37.94753 26.29246 12.91534 26.78443 13.65455 
-0.4919720     18.79502 
1 1 1 0  24 -12 o 25.84499 11.85424 1.843053       12.72548 0.000000       
0.000000 1.843053       12.72548 ?        ?        25.84499 11.85424 0.000000 
11.85424 
1 1 1 0  24 -9  o 124.3336 8.438379 149.4420       19.08873 177.2443       
27.31886 122.9181       26.68344 132.6661 11.36067 108.0641 13.80685 24.60203 
17.87998 
1 1 1 0  24 -6  o 105.4709 6.268260 102.9231       12.04565 109.1872       
14.96961 91.41681       20.28849 108.3735 7.595078 98.08254 11.52130 10.29099 
13.79948 
1 1 1 0  24 -3  o 132.9889 6.162071 162.4615       14.99859 169.8997       
19.07392 150.4110       24.27768 135.6386 7.715190 127.0808 10.53298 8.557793 
13.05633 
1 1 1 0  24 0   o 160.0654 7.547294 235.5628       22.11043 240.2715       
34.27317 232.2060       28.93739 160.7136 11.73289 158.3271 10.03802 2.386475 
15.44094 
1 1 1 0  24 3   o 148.9448 7.717967 204.7588       20.96740 212.6622       
33.11704 199.4711       27.08809 150.8828 12.09397 146.5453 10.16224 4.337494 
15.79669 
1 1 1 0  24 6   o 118.6360 8.020551 130.9662       17.31293 163.7171       
28.36065 111.5115       21.85837 131.4739 11.91551 108.5630 11.15976 22.91091 
16.32542 
1 1 1 0  24 9   f 32.88180 11.40178 10.25217       8.376864 -13.57164      
17.84288 16.98781       9.487432 28.31166 13.33358 40.46079 11.97112 -12.14913 
17.91904 
1 1 1 0  24 12  o 26.22443 12.56297 -4.065773      17.23654 -3.856659      
20.03389 -4.661667      33.81891 27.51897 13.27534 30.98449 15.39623 -3.465515 
20.32926 
1 1 1 0  25 -13 o 12.70872 6.380869 -11.89491      6.518658 -14.65795      
17.27084 -11.43590      7.039320 18.52162 9.420290 13.39190 6.710781 5.129721 
11.56618 
1 1 1 0  25 -10 f 40.77063 12.49651 18.36762       10.20786 8.792911       
15.20792 26.21847       13.77099 34.50289 14.41689 47.30660 14.51702 -12.80371 
20.45949 
1 1 1 0  25 -7  o 34.47649 10.37760 11.48225       7.084466 13.20326       
8.518784 7.622709       12.75718 36.96220 11.43035 34.57657 13.65158 2.385632 
17.80501 
1 1 1 0  25 -4  o 153.2987 6.183208 216.2486       17.34846 231.9507       
22.17418 191.4704       27.85506 158.5367 7.642040 143.0821 10.71458 15.45465 
13.16066 
1 1 1 0  25 -1  o 40.05827 10.61207 15.37542       7.904482 26.45885       
9.582144 -8.229934      13.98398 52.60536 10.32097 27.76093 12.61549 24.84443 
16.29948 
1 1 1 0  25 2   o 176.1863 8.941843 287.2107       28.73966 275.7511       
39.24175 300.4684       42.20822 171.7077 12.57422 179.1589 12.95959 -7.451248 
18.05719 
1 1 1 0  25 5   o 119.3427 8.093439 132.5065       17.57366 123.7376       
27.76271 138.3690       22.70041 113.6142 13.62286 121.3580 10.31802 -7.743843 
17.08929 
1 1 1 0  25 8   o 73.07027 15.48619 57.30708       20.06732 0.000000       
0.000000 57.30708       20.06732 ?        ?        73.07027 15.48619 0.000000 
15.48619 
1 1 1 0  25 11  o 42.82069 16.29147 26.55647       17.66519 38.62317       
21.20391 -0.8197919     31.93809 48.82403 17.99887 34.88547 16.81192 13.93856 
24.62925 
1 1 1 0  26 -11 o 27.73879 11.45721 7.545292       9.447127 17.87239       
14.91491 0.6261343      12.20838 35.30194 14.46742 25.36005 11.62410 9.941887 
18.55872 
1 1 1 0  26 -8  o 59.72408 8.273873 34.70433       8.801195 30.14715       
10.74564 43.99199       15.34043 54.32195 11.18081 64.60522 13.41253 -10.28328 
17.46157 
1 1 1 0  26 -5  o 141.7727 6.257731 185.7753       16.23745 207.1841       
20.61164 150.7563       26.36137 149.1929 7.573255 125.7349 11.58555 23.45798 
13.84121 
1 1 1 0  26 -2  o 57.53637 8.858397 31.30821       9.029095 36.12155       
11.10719 21.93061       15.50338 61.60679 10.20811 48.51898 15.47894 13.08781 
18.54193 
1 1 1 0  26 1   o 129.4617 7.926021 155.1528       18.68997 162.4571       
28.57603 149.6924       24.70726 131.5373 12.00200 126.5402 10.77057 4.997093 
16.12616 
1 1 1 0  26 4   o 155.8594 7.974277 225.5914       22.67128 224.3948       
35.29837 226.4316       29.57867 153.7646 12.65501 155.3402 10.46463 -1.575516 
16.42126 
1 1 1 0  26 7   o 32.23925 12.58946 7.230902       10.74609 -11.74436      
17.65376 18.40058       13.54452 29.34983 13.63832 43.11126 14.50942 -13.76143 
19.91299 
1 1 1 0  26 10  o 36.10429 12.28462 14.31469       9.710317 14.76112       
19.96703 14.17640       11.11297 38.67064 16.35913 36.10110 13.07216 2.569538 
20.94045 
1 1 1 0  27 -9  o 74.56366 7.583907 54.32878       10.20566 58.73405       
12.62926 46.03803       17.32562 76.44760 9.211723 62.85787 15.22179 13.58973 
17.79210 
1 1 1 0  27 -6  o 110.1600 6.503673 113.5752       13.05451 118.4760       
16.04397 103.9741       22.45646 111.9460 7.880886 102.5781 12.20060 9.367889 
14.52457 
1 1 1 0  27 -3  o 54.13824 11.69867 28.63311       11.25340 45.12164       
16.14558 13.05509       15.69347 67.78241 13.48895 41.27242 15.43112 26.50999 
20.49564 
1 1 1 0  27 0   o 30.76970 11.01089 7.579791       7.857986 5.961329       
9.374721 11.40329       14.40914 30.68990 11.82134 39.43458 14.77791 -8.744675 
18.92434 
1 1 1 0  27 3   o 53.96808 12.70711 28.65716       12.34365 34.67923       
18.45785 23.78500       16.60234 58.88928 16.47725 49.87681 16.02937 9.012474 
22.98783 
1 1 1 0  27 6   o 78.13623 10.38159 59.48296       14.47900 48.35242       
22.74104 67.07099       18.77659 66.58905 18.15865 81.73545 12.98589 -15.14640 
22.32420 
1 1 1 0  27 9   o 32.18670 13.50682 6.216538       13.43525 0.000000       
0.000000 6.216538       13.43525 ?        ?        32.18670 13.50682 0.000000 
13.50682 
1 1 1 0  28 -10 o 35.19484 13.15572 16.75939       11.40520 8.598905       
15.68618 25.91205       16.61242 30.52818 13.66086 39.78433 15.61946 -9.256147 
20.75058 
1 1 1 0  28 -7  o 58.65091 8.735472 33.54163       9.090971 39.72286       
10.77513 18.27305       16.93498 63.56202 9.558114 43.59357 16.08279 19.96844 
18.70865 
1 1 1 0  28 -4  o 132.3690 6.482458 162.7413       15.70487 176.8804       
19.71202 138.1691       25.98618 137.3086 7.876709 119.3110 12.06604 17.99763 
14.40943 
1 1 1 0  28 -1  o 62.77259 8.674219 37.38663       9.699439 48.21393       
11.56967 11.77906       17.79284 71.32139 9.068287 41.69284 16.22221 29.62855 
18.58477 
1 1 1 0  28 2   o 34.24885 13.27298 7.706843       11.87483 -24.70312      
17.17278 37.40396       16.43836 25.56436 12.32189 60.99221 14.86197 -35.42786 
19.30563 
1 1 1 0  28 5   o 80.02422 10.61677 62.23966       15.16584 69.58652       
22.85440 56.45903       20.27247 82.02718 15.79622 73.85449 15.49205 8.172684 
22.12519 
1 1 1 0  28 8   o 30.02442 12.37610 5.106945       10.99346 6.286280       
18.46549 4.459428       13.68257 36.10233 15.51561 31.83285 13.50849 4.269478 
20.57215 
1 1 1 0  28 11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  29 -8  o 31.23526 12.10185 8.704555       9.869696 20.07153       
13.48402 -4.413516      14.48544 41.68417 14.46510 27.37537 12.58979 14.30880 
19.17660 
1 1 1 0  29 -5  o 41.70991 14.95042 15.87393       14.49247 15.87393       
14.49247 0.000000       0.000000 41.70991 14.95042 ?        ?        0.000000 
14.95042 
1 1 1 0  29 -2  o 114.0722 6.721657 121.1884       13.97144 119.3968       
17.15728 124.7149       24.07114 112.6841 8.379048 113.7583 11.72952 -1.074203 
14.41493 
1 1 1 0  29 1   o 68.85679 10.95298 45.93905       13.34112 39.27473       
19.18846 52.17502       18.56154 61.87516 16.59986 72.12181 14.56337 -10.24665 
22.08274 
1 1 1 0  29 4   f 54.39056 13.49302 29.97858       13.36733 20.28615       
19.73428 38.19613       18.17088 47.41139 17.38112 60.61939 16.10452 -13.20800 
23.69512 
1 1 1 0  29 7   o 26.59669 11.77683 -1.308619      11.34732 -4.464272      
17.16787 1.139519       15.12132 30.79912 13.98917 31.51645 13.78717 
-0.7173367     19.64136 
1 1 1 0  29 10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  30 -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  30 -6  o 90.90135 7.139502 78.89862       11.78253 67.71040       
14.23991 103.1881       20.98146 82.81381 9.571317 100.8298 11.57951 -18.01602 
15.02316 
1 1 1 0  30 -3  o 24.97491 10.42506 1.609994       7.940687 1.059665       
9.391319 2.990165       14.87242 26.45612 11.20714 33.56726 14.15495 -7.111141 
18.05444 
1 1 1 0  30 0   o 65.33355 9.387055 40.88052       10.90228 39.27489       
12.50860 45.95543       22.23829 63.45027 11.17972 66.42051 17.89204 -2.970242 
21.09766 
1 1 1 0  30 3   o 29.14487 12.40101 1.182779       11.58557 16.65392       
16.75616 -12.98792      16.03647 43.66773 16.01490 27.63694 12.89433 16.03078 
20.56066 
1 1 1 0  30 6   o 25.29648 11.42271 -3.675060      11.24854 -9.057202      
16.74946 0.7465892      15.18153 28.78266 13.34349 31.45651 13.78638 -2.673849 
19.18627 
1 1 1 0  30 9   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 0  31 -7  o 34.72313 11.34321 13.29988       8.293753 12.17323       
9.821271 16.10059       15.48482 33.67752 12.27451 37.73915 14.99586 -4.061623 
19.37884 
1 1 1 0  31 -4  o 45.94979 11.32324 21.55247       9.461271 18.18032       
11.19717 29.96996       17.69077 42.16812 13.11526 52.50623 16.51066 -10.33811 
21.08583 
1 1 1 0  31 -1  o 38.70940 13.27388 13.83472       11.33827 14.44153       
15.25874 13.08659       16.94260 41.21787 15.25420 41.24012 15.89004 
-0.2224731E-01 22.02689 
1 1 1 0  31 2   o 75.51202 11.18174 55.90834       14.98660 64.70163       
21.71792 47.91483       20.70673 79.09637 15.55646 67.21455 16.86099 11.88182 
22.94115 
1 1 1 0  31 5   o 21.37562 10.33806 -17.07788      12.34227 -12.06474      
15.24355 -26.61956      21.03020 26.19873 12.33412 27.58886 13.37935 -1.390133 
18.19719 
1 1 1 0  32 -5  o 50.66414 10.56448 26.95471       9.478915 20.82157       
11.34082 41.17036       17.26579 43.21483 13.15752 58.69676 15.74589 -15.48193 
20.51959 
1 1 1 0  32 -2  o 54.43026 10.71626 29.82061       10.29559 25.43454       
12.12320 41.16768       19.49940 49.28899 13.18237 60.84977 16.90395 -11.56079 
21.43638 
1 1 1 0  32 1   o 64.37502 9.547870 40.56611       10.90851 42.37019       
12.94902 36.15629       20.24510 65.02348 11.29030 57.24498 17.60751 7.778500 
20.91639 
1 1 1 0  32 4   o 45.27934 19.24403 17.54699       27.84113 0.000000       
0.000000 17.54699       27.84113 ?        ?        45.27934 19.24403 0.000000 
19.24403 
1 1 1 0  33 -3  o 17.02321 8.423411 -20.16214      9.728043 -19.28778      
12.60622 -21.44935      15.29557 20.85394 10.16832 23.19507 11.28566 -2.341135 
15.19082 
1 1 1 0  33 0   o 44.26533 14.99186 20.85389       14.46111 8.896566       
15.67522 89.19599       37.47493 36.21505 14.83544 80.63387 23.77361 -44.41883 
28.02276 
1 1 1 0  33 3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  1  -18 o 12.42495 6.459192 -12.27641      20.10431 0.000000       
0.000000 -12.27641      20.10431 ?        ?        12.42495 6.459192 0.000000 
6.459192 
1 1 1 1  1  -15 o 34.81775 15.75438 9.008513       21.52486 0.000000       
0.000000 9.008513       21.52486 ?        ?        34.81775 15.75438 0.000000 
15.75438 
1 1 1 1  1  -12 o 49.68195 19.67492 14.70999       26.57266 0.000000       
0.000000 14.70999       26.57266 ?        ?        49.68195 19.67492 0.000000 
19.67492 
1 1 1 1  1  -9  o 386.4966 13.56163 1373.188       95.93254 0.000000       
0.000000 1373.188       95.93254 ?        ?        386.4966 13.56163 0.000000 
13.56163 
1 1 1 1  1  -6  o 125.9857 14.06270 147.5602       31.87311 0.000000       
0.000000 147.5602       31.87311 ?        ?        125.9857 14.06270 0.000000 
14.06270 
1 1 1 1  1  -3  o 346.8164 9.802904 1101.333       62.22469 999.3120       
110.5945 1148.588       75.26848 329.6203 18.40556 354.1391 11.61264 -24.51880 
21.76276 
1 1 1 1  1  0   f 134.9784 15.23113 169.0372       36.96944 194.4188       
45.59503 120.3267       63.16394 144.5851 17.59262 112.4920 30.09140 32.09308 
34.85674 
1 1 1 1  1  3   o 423.2826 12.87266 1641.173       99.72572 1550.831       
139.8547 1734.628       142.2426 411.2544 18.58052 434.9747 17.86723 -23.72031 
25.77739 
1 1 1 1  1  6   o 380.6947 17.69944 1333.708       123.3232 1333.708       
123.3232 0.000000       0.000000 380.6947 17.69944 ?        ?        0.000000 
17.69944 
1 1 1 1  1  9   o 175.0022 14.56598 283.6424       46.23053 283.6424       
46.23053 0.000000       0.000000 175.0022 14.56598 ?        ?        0.000000 
14.56598 
1 1 1 1  1  12  o 90.28122 15.29140 79.07354       24.36501 79.07354       
24.36501 0.000000       0.000000 90.28122 15.29140 ?        ?        0.000000 
15.29140 
1 1 1 1  1  15  o 23.61540 11.87923 -46.88711      23.13499 -46.88711      
23.13499 0.000000       0.000000 23.61540 11.87923 ?        ?        0.000000 
11.87923 
1 1 1 1  1  18  o 12.57889 6.540159 -7.511723      20.88560 -7.511723      
20.88560 0.000000       0.000000 12.57889 6.540159 ?        ?        0.000000 
6.540159 
1 1 1 1  2  -19 o 8.030471 4.178021 -6.767962      22.00067 0.000000       
0.000000 -6.767962      22.00067 ?        ?        8.030471 4.178021 0.000000 
4.178021 
1 1 1 1  2  -16 o 32.61674 15.18688 31.97314       22.06708 0.000000       
0.000000 31.97314       22.06708 ?        ?        32.61674 15.18688 0.000000 
15.18688 
1 1 1 1  2  -13 o 46.35770 16.54672 20.44536       17.73479 0.000000       
0.000000 20.44536       17.73479 ?        ?        46.35770 16.54672 0.000000 
16.54672 
1 1 1 1  2  -10 o 494.9836 15.59210 2265.441       141.2550 0.000000       
0.000000 2265.441       141.2550 ?        ?        494.9836 15.59210 0.000000 
15.59210 
1 1 1 1  2  -7  o 127.6932 15.26825 152.6287       34.97569 0.000000       
0.000000 152.6287       34.97569 ?        ?        127.6932 15.26825 0.000000 
15.26825 
1 1 1 1  2  -4  o 199.0170 9.007384 362.6533       32.80932 358.7699       
48.94267 365.8228       44.21538 197.4116 13.62934 199.4700 12.16942 -2.058395 
18.27166 
1 1 1 1  2  -1  o 589.6271 13.52605 3184.444       145.9677 3141.033       
256.1668 3205.317       177.6254 585.0208 23.92452 591.4278 16.40948 -6.407043 
29.01127 
1 1 1 1  2  2   o 259.3006 6.270303 615.4266       29.75777 571.8474       
41.92900 659.6556       42.24042 249.9215 9.166475 268.4318 8.597772 -18.51022 
12.56765 
1 1 1 1  2  5   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  2  8   o 560.8231 23.33270 2914.955       239.4965 2914.955       
239.4965 0.000000       0.000000 560.8231 23.33270 ?        ?        0.000000 
23.33270 
1 1 1 1  2  11  o 75.35738 18.76363 55.42805       25.77984 55.42805       
25.77984 0.000000       0.000000 75.35738 18.76363 ?        ?        0.000000 
18.76363 
1 1 1 1  2  14  o 55.88901 18.06403 38.91545       21.06189 38.91545       
21.06189 0.000000       0.000000 55.88901 18.06403 ?        ?        0.000000 
18.06403 
1 1 1 1  2  17  f 16.17616 8.319561 -7.388309      18.17888 -7.388309      
18.17888 0.000000       0.000000 16.17616 8.319561 ?        ?        0.000000 
8.319561 
1 1 1 1  2  20  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  3  -20 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  3  -17 o 17.40453 8.947088 11.46623       20.66109 0.000000       
0.000000 11.46623       20.66109 ?        ?        17.40453 8.947088 0.000000 
8.947088 
1 1 1 1  3  -14 o 103.2473 14.29683 117.1648       26.29137 0.000000       
0.000000 117.1648       26.29137 ?        ?        103.2473 14.29683 0.000000 
14.29683 
1 1 1 1  3  -11 o 135.1469 10.98321 169.8267       26.93211 0.000000       
0.000000 169.8267       26.93211 ?        ?        135.1469 10.98321 0.000000 
10.98321 
1 1 1 1  3  -8  o 718.5455 20.23897 4768.798       266.1651 0.000000       
0.000000 4768.798       266.1651 ?        ?        718.5455 20.23897 0.000000 
20.23897 
1 1 1 1  3  -5  o 185.3345 7.412162 314.5112       25.14256 243.1750       
43.61069 350.0263       30.77120 162.1522 14.86002 195.4997 8.599831 -33.34750 
17.16908 
1 1 1 1  3  -2  o 543.4797 11.46092 2704.900       114.0017 2654.553       
161.7126 2754.641       160.7373 538.1985 16.41697 548.2698 16.01821 -10.07135 
22.93687 
1 1 1 1  3  1   f 1521.496 27.96028 21269.11       778.6115 21224.26       
1101.078 21313.96       1101.168 1516.843 39.66149 1520.070 39.58052 -3.226685 
56.03259 
1 1 1 1  3  4   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  3  7   o 391.8429 12.83289 1413.368       92.03324 1417.310       
126.5072 1408.937       134.1369 391.3648 17.66140 389.9216 18.79588 1.443176 
25.79167 
1 1 1 1  3  10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  3  13  o 23.62277 11.52774 -27.14373      16.29553 -27.14373      
16.29553 0.000000       0.000000 23.62277 11.52774 ?        ?        0.000000 
11.52774 
1 1 1 1  3  16  o 29.98689 14.06309 22.12461       19.48936 22.12461       
19.48936 0.000000       0.000000 29.98689 14.06309 ?        ?        0.000000 
14.06309 
1 1 1 1  3  19  o 7.826925 4.071901 -16.50978      21.10149 -16.50978      
21.10149 0.000000       0.000000 7.826925 4.071901 ?        ?        0.000000 
4.071901 
1 1 1 1  4  -18 o 11.96617 6.227053 -26.35461      21.99986 0.000000       
0.000000 -26.35461      21.99986 ?        ?        11.96617 6.227053 0.000000 
6.227053 
1 1 1 1  4  -15 o 30.39661 13.75929 3.934189       16.43690 0.000000       
0.000000 3.934189       16.43690 ?        ?        30.39661 13.75929 0.000000 
13.75929 
1 1 1 1  4  -12 o 231.4986 11.22606 501.2581       47.56465 0.000000       
0.000000 501.2581       47.56465 ?        ?        231.4986 11.22606 0.000000 
11.22606 
1 1 1 1  4  -9  o 182.1436 10.01483 305.3142       33.25790 0.000000       
0.000000 305.3142       33.25790 ?        ?        182.1436 10.01483 0.000000 
10.01483 
1 1 1 1  4  -6  o 558.0051 13.17026 2863.889       134.5058 2888.328       
232.8845 2851.656       164.7658 557.5651 22.82110 556.0942 16.18864 1.470825 
27.97990 
1 1 1 1  4  -3  o 785.7944 15.04563 5658.215       216.3853 5762.228       
307.0340 5555.572       305.0060 792.4633 21.16893 778.0988 21.41732 14.36444 
30.11354 
1 1 1 1  4  0   o 1032.020 19.36264 9765.266       365.7304 9830.318       
517.5189 9700.363       516.9233 1034.472 27.33373 1027.590 27.48513 6.882324 
38.76294 
1 1 1 1  4  3   o 881.3323 23.29099 7131.059       375.6956 7069.465       
531.6063 7192.517       531.0217 876.0762 33.15430 883.7233 32.83126 -7.647156 
46.65939 
1 1 1 1  4  6   f 378.4590 12.20969 1316.464       84.57302 1401.066       
117.8221 1226.542       121.4699 389.7275 16.51799 364.3350 18.21627 25.39249 
24.59017 
1 1 1 1  4  9   o 311.5998 11.69265 891.7101       66.68352 879.2418       
89.19347 907.5111       100.4091 308.5558 15.84743 313.1623 17.58966 -4.606506 
23.67567 
1 1 1 1  4  12  o 166.9150 14.73486 266.4511       44.55213 266.4511       
44.55213 0.000000       0.000000 166.9150 14.73486 ?        ?        0.000000 
14.73486 
1 1 1 1  4  15  o 29.05693 14.19718 -16.56778      24.93726 -16.56778      
24.93726 0.000000       0.000000 29.05693 14.19718 ?        ?        0.000000 
14.19718 
1 1 1 1  4  18  o 12.41508 6.457170 -5.117857      21.49681 -5.117857      
21.49681 0.000000       0.000000 12.41508 6.457170 ?        ?        0.000000 
6.457170 
1 1 1 1  5  -19 o ?        ?        41.16852       44.84218 0.000000       
0.000000 41.16852       44.84218 ?        ?        ?        ?        0.000000 
?        
1 1 1 1  5  -16 o 29.05372 13.78654 25.05647       19.75916 0.000000       
0.000000 25.05647       19.75916 ?        ?        29.05372 13.78654 0.000000 
13.78654 
1 1 1 1  5  -13 o 57.39878 15.70699 35.40815       16.98025 0.000000       
0.000000 35.40815       16.98025 ?        ?        57.39878 15.70699 0.000000 
15.70699 
1 1 1 1  5  -10 o 31.06284 12.57495 3.709984       11.10229 0.000000       
0.000000 3.709984       11.10229 ?        ?        31.06284 12.57495 0.000000 
12.57495 
1 1 1 1  5  -7  o 204.3323 8.948498 382.9368       33.46536 344.1177       
50.13440 414.1345       44.94418 192.8416 14.30651 212.0142 11.62681 -19.17253 
18.43526 
1 1 1 1  5  -4  o 789.3796 15.01274 5712.815       216.8974 5751.729       
308.1333 5674.600       305.3639 791.3298 21.27516 786.0126 21.22657 5.317139 
30.05328 
1 1 1 1  5  -1  o 613.1299 11.89849 3442.757       133.5219 3484.224       
189.3365 3401.733       188.3246 616.5848 16.77773 609.2360 16.88935 7.348755 
23.80636 
1 1 1 1  5  2   o 721.8517 15.96506 4775.111       210.9245 4701.778       
366.3893 4811.461       257.9572 715.2492 27.98833 724.3478 19.45773 -9.098572 
34.08739 
1 1 1 1  5  5   o 396.2065 9.775141 1438.543       70.88478 1412.970       
85.71377 1493.879       126.0823 392.5359 11.93061 403.1818 17.08617 -10.64590 
20.83930 
1 1 1 1  5  8   o 400.4998 12.83346 1472.741       94.07076 1440.947       
129.8658 1507.841       136.4506 395.5278 17.93947 404.5322 18.42951 -9.004425 
25.71909 
1 1 1 1  5  11  o 224.5448 11.18233 466.4318       45.95615 478.6801       
59.16435 447.8011       72.96898 226.2546 14.36186 217.2674 18.52700 8.987228 
23.44169 
1 1 1 1  5  14  o 107.6899 13.57837 126.2031       26.16782 126.2031       
26.16782 0.000000       0.000000 107.6899 13.57837 ?        ?        0.000000 
13.57837 
1 1 1 1  5  17  o 17.06690 8.785541 12.99492       20.94591 12.99492       
20.94591 0.000000       0.000000 17.06690 8.785541 ?        ?        0.000000 
8.785541 
1 1 1 1  6  -17 o 15.47931 7.960005 -6.905116      16.54479 0.000000       
0.000000 -6.905116      16.54479 ?        ?        15.47931 7.960005 0.000000 
7.960005 
1 1 1 1  6  -14 o 74.77718 25.06730 93.32204       40.42606 0.000000       
0.000000 93.32204       40.42606 ?        ?        74.77718 25.06730 0.000000 
25.06730 
1 1 1 1  6  -11 o 192.0641 8.878915 340.0811       31.21149 246.5452       
62.26628 371.4696       36.07024 159.2866 21.94047 200.5660 9.826147 -41.27943 
24.04033 
1 1 1 1  6  -8  o 630.9705 14.60032 3658.602       168.6086 3515.823       
292.0510 3729.982       206.4981 615.7756 25.91360 636.4657 17.72689 -20.69006 
31.39678 
1 1 1 1  6  -5  o 310.8867 8.540527 885.8452       48.59540 869.1274       
81.08041 895.2170       60.70720 307.4986 14.40670 312.3945 10.61765 -4.895874 
17.89658 
1 1 1 1  6  -2  o 1285.631 20.86289 15163.58       490.9070 15263.38       
633.7286 15013.85       776.2466 1288.791 26.86658 1276.812 33.21730 11.97888 
42.72238 
1 1 1 1  6  1   o 1064.260 19.82136 10386.96       386.0909 10456.63       
546.5148 10317.54       545.5164 1066.708 27.99291 1059.568 28.13005 7.139893 
39.68505 
1 1 1 1  6  4   o 89.18136 4.931008 73.02274       8.017302 80.89118       
11.41196 65.35454       11.26581 93.75866 6.694294 84.16215 7.388466 9.596512 
9.970105 
1 1 1 1  6  7   o 377.7828 12.13625 1310.214       83.91412 1304.120       
116.2636 1316.841       121.2376 376.3461 16.87905 378.0876 17.52009 -1.741516 
24.32809 
1 1 1 1  6  10  o 174.3038 10.36972 280.5892       32.93196 326.0891       
42.98545 215.9365       51.24010 187.5681 12.59450 151.0667 18.94941 36.50145 
22.75306 
1 1 1 1  6  13  o 34.65714 14.86682 3.251901       16.89719 2.207628       
19.34893 6.607012       34.68194 36.04218 15.68538 46.37218 20.55836 -10.33001 
25.85880 
1 1 1 1  6  16  o 20.29360 10.21340 -12.79996      17.21967 -12.79996      
17.21967 0.000000       0.000000 20.29360 10.21340 ?        ?        0.000000 
10.21340 
1 1 1 1  6  19  o ?        ?        -12.06881      33.72751 -12.06881      
33.72751 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 1  7  -18 o 11.18237 5.815948 -18.85999      17.39566 0.000000       
0.000000 -18.85999      17.39566 ?        ?        11.18237 5.815948 0.000000 
5.815948 
1 1 1 1  7  -15 o 15.79639 7.944656 -25.52146      10.32500 0.000000       
0.000000 -25.52146      10.32500 ?        ?        15.79639 7.944656 0.000000 
7.944656 
1 1 1 1  7  -12 o 42.48708 13.72703 17.04737       12.16334 65.17287       
29.02283 6.793552       13.39661 78.86390 20.06009 34.94944 13.92894 43.91446 
24.42176 
1 1 1 1  7  -9  o 327.4054 9.542277 983.9108       57.18027 933.4222       
99.76244 1008.612       69.77966 317.3632 17.23989 331.2636 11.50924 -13.90042 
20.72864 
1 1 1 1  7  -6  o 112.7090 6.494127 116.7704       13.33968 105.5094       
21.71733 123.5934       16.90453 106.5975 11.30391 115.8363 8.022922 -9.238815 
13.86166 
1 1 1 1  7  -3  o 528.5696 8.783045 2558.341       84.96806 2583.014       
120.6302 2534.046       119.7011 530.9445 12.41363 525.8864 12.43649 5.058105 
17.57170 
1 1 1 1  7  0   o 1765.812 46.00071 28871.28       1486.680 29366.90       
2102.879 28376.04       2102.086 1770.706 64.88726 1739.879 66.01202 30.82727 
92.56319 
1 1 1 1  7  3   o 659.8293 12.75161 3989.533       153.9944 4047.422       
218.2334 3932.121       217.3315 664.1635 17.95303 654.6170 18.13957 9.546509 
25.52166 
1 1 1 1  7  6   o 224.4669 11.64540 464.0245       47.67827 464.0245       
47.67827 0.000000       0.000000 224.4669 11.64540 ?        ?        0.000000 
11.64540 
1 1 1 1  7  9   o 179.6344 9.625000 297.0419       31.52946 301.5436       
41.90120 291.1660       47.87168 180.5957 12.75893 177.1105 14.90676 3.485199 
19.62146 
1 1 1 1  7  12  o 36.37527 14.95176 5.425719       15.98949 -8.808520      
18.69303 44.23720       30.86687 32.24139 14.62618 65.83479 21.90129 -33.59340 
26.33613 
1 1 1 1  7  15  o 30.91903 14.03339 7.154116       17.23636 7.154116       
17.23636 0.000000       0.000000 30.91903 14.03339 ?        ?        0.000000 
14.03339 
1 1 1 1  7  18  o 12.13276 6.312872 18.87396       22.07459 18.87396       
22.07459 0.000000       0.000000 12.13276 6.312872 ?        ?        0.000000 
6.312872 
1 1 1 1  8  -19 o 6.729002 3.499051 -8.388818      17.05037 0.000000       
0.000000 -8.388818      17.05037 ?        ?        6.729002 3.499051 0.000000 
3.499051 
1 1 1 1  8  -16 o 18.13339 9.092516 -9.260935      13.02082 0.000000       
0.000000 -9.260935      13.02082 ?        ?        18.13339 9.092516 0.000000 
9.092516 
1 1 1 1  8  -13 o 114.0886 9.672422 127.1164       20.00677 115.9606       
44.15628 129.9982       22.44258 92.70952 25.31209 114.4788 10.84036 -21.76931 
27.53571 
1 1 1 1  8  -10 o 311.1144 10.95887 892.2991       62.40141 892.6536       
94.31658 892.0231       83.21938 309.2470 16.72599 310.1711 14.65935 
-0.9241333     22.24085 
1 1 1 1  8  -7  o 290.5793 11.01643 774.2585       58.58873 842.5870       
77.23953 681.6731       89.91040 302.9469 13.93044 271.5798 18.19375 31.36707 
22.91440 
1 1 1 1  8  -4  o 212.4571 6.621430 413.4457       25.74728 333.2084       
63.21992 429.4007       28.19118 189.2605 18.48702 216.5023 7.114465 -27.24182 
19.80872 
1 1 1 1  8  -1  o 427.2932 9.164344 1671.780       71.66972 1697.663       
102.0232 1646.564       100.7023 430.4652 12.94949 423.9362 12.97867 6.528992 
18.33399 
1 1 1 1  8  2   o 1100.708 20.50546 11124.78       413.0951 11407.15       
585.0535 10844.04       583.3596 1112.783 28.72610 1084.805 29.38167 27.97852 
41.09101 
1 1 1 1  8  5   o 392.1410 8.387991 1410.035       60.20168 1321.648       
85.33278 1497.620       84.94463 379.2175 12.29473 403.7833 11.49421 -24.56577 
16.83084 
1 1 1 1  8  8   o 179.0863 6.897230 293.7994       22.60714 289.7383       
26.13037 305.8866       45.08055 177.8118 8.029277 181.9559 13.63591 -4.144089 
15.82427 
1 1 1 1  8  11  o 139.7392 10.68900 182.1173       27.13048 194.8390       
34.46315 161.3844       43.99601 143.8645 13.23708 128.7854 19.25662 15.07910 
23.36745 
1 1 1 1  8  14  o 38.84722 14.98737 15.82733       15.08753 15.43620       
16.36465 18.04385       38.95697 38.92899 15.43262 45.26058 20.75269 -6.331593 
25.86193 
1 1 1 1  8  17  o 16.78965 8.710403 21.03677       29.77864 21.03677       
29.77864 0.000000       0.000000 16.78965 8.710403 ?        ?        0.000000 
8.710403 
1 1 1 1  9  -17 o 16.43032 8.367999 7.215579       13.97822 0.000000       
0.000000 7.215579       13.97822 ?        ?        16.43032 8.367999 0.000000 
8.367999 
1 1 1 1  9  -14 o 44.04481 14.07646 22.74021       12.81693 40.64332       
34.57972 19.88896       13.79985 50.95946 21.54153 41.40327 14.61545 9.556190 
26.03169 
1 1 1 1  9  -11 f 82.05036 9.198580 63.09301       13.57589 23.63593       
26.47725 77.16612       15.81267 54.39552 20.10137 90.73814 9.670542 -36.34262 
22.30660 
1 1 1 1  9  -8  o 508.6869 12.21409 2376.617       113.7156 2333.615       
193.8400 2399.182       140.4168 502.2613 21.08654 510.6205 15.02493 -8.359283 
25.89190 
1 1 1 1  9  -5  o 637.0555 12.51748 3727.117       145.9495 3926.934       
288.6170 3658.465       169.1742 650.7522 24.23248 630.7474 14.65447 20.00476 
28.31902 
1 1 1 1  9  -2  o 442.2475 8.308188 1791.235       67.24811 1712.335       
86.65200 1910.720       106.6338 432.2716 10.95250 456.5141 12.76239 -24.24246 
16.81773 
1 1 1 1  9  1   o 506.9670 10.43074 2354.443       96.78396 2348.530       
137.5593 2360.240       136.1972 506.0608 14.85179 507.3340 14.66783 -1.273163 
20.87393 
1 1 1 1  9  4   o 145.4784 5.540571 193.8302       14.75236 192.2062       
21.19773 195.3555       20.54362 144.5810 8.042494 145.7912 7.726628 -1.210175 
11.15269 
1 1 1 1  9  7   f 151.8111 6.648052 211.0573       18.47167 224.4917       
21.58973 174.3611       35.68194 156.5520 7.534946 137.0471 14.44306 19.50485 
16.29041 
1 1 1 1  9  10  o 65.95351 8.215640 40.59778       9.702173 39.34288       
10.39522 49.07878       27.02419 64.78030 9.011718 71.24901 19.93819 -6.468712 
21.88019 
1 1 1 1  9  13  o 56.55528 16.87197 36.05752       18.78782 40.55858       
22.27177 24.95093       34.98547 59.00794 18.52062 51.73838 21.75803 7.269562 
28.57315 
1 1 1 1  9  16  o 23.91283 11.94859 27.17654       21.59250 42.59062       
23.90090 -41.25633      50.36025 25.49212 12.71157 20.48241 10.64063 5.009710 
16.57730 
1 1 1 1  9  19  o ?        ?        -2.506435      20.07006 -2.506435      
20.07006 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 1  10 -18 o ?        ?        -34.35869      9.269577 0.000000       
0.000000 -34.35869      9.269577 ?        ?        ?        ?        0.000000 
?        
1 1 1 1  10 -15 o 18.33884 8.842422 -7.501412      8.862459 0.000000       
0.000000 -7.501412      8.862459 ?        ?        18.33884 8.842422 0.000000 
8.842422 
1 1 1 1  10 -12 o 61.73244 10.94994 37.56977       11.91879 42.41639       
25.72150 36.24455       13.44991 62.39418 19.94116 59.95357 12.65477 2.440613 
23.61764 
1 1 1 1  10 -9  o 304.7458 10.29877 853.9351       57.44227 851.5909       
84.29549 855.9673       78.48650 303.0999 15.24397 304.4786 14.08412 -1.378723 
20.75430 
1 1 1 1  10 -6  o 433.0947 9.153686 1718.528       72.55833 1842.739       
142.2030 1674.806       84.36727 447.7892 17.35109 427.4522 10.78395 20.33694 
20.42924 
1 1 1 1  10 -3  o 796.6549 13.85363 5834.440       201.9958 5794.511       
260.6838 5894.439       319.5518 792.6952 17.96799 798.0334 21.87821 -5.338196 
28.31086 
1 1 1 1  10 0   o 222.6570 6.379444 453.9492       25.99727 444.6966       
37.17343 462.8069       36.37107 220.3055 9.219318 224.7578 8.841641 -4.452286 
12.77382 
1 1 1 1  10 3   o 307.8676 7.370512 868.4960       41.53078 879.1790       
59.37772 858.2645       58.10958 309.5510 10.48052 305.8545 10.38065 3.696472 
14.75124 
1 1 1 1  10 6   o 258.5884 6.589921 612.2972       31.18874 628.3823       
44.67157 596.9996       43.56434 261.8829 9.319994 255.2595 9.324827 6.623428 
13.18388 
1 1 1 1  10 9   o 277.0118 8.275850 704.3903       41.95844 718.9894       
49.48194 667.0301       79.15659 279.7112 9.665594 267.9241 16.21877 11.78705 
18.88047 
1 1 1 1  10 12  o 41.83049 10.56881 17.39688       8.094485 16.40653       
8.394763 30.50220       30.53770 40.61453 11.01496 56.16069 21.40729 -15.54615 
24.07491 
1 1 1 1  10 15  o 44.00208 15.90157 36.73749       16.43252 33.61305       
17.68300 56.51408       44.48831 40.58247 16.05673 36.10324 17.89107 4.479229 
24.03974 
1 1 1 1  10 18  o 10.17568 5.298229 2.364693       18.67408 2.364693       
18.67408 0.000000       0.000000 10.17568 5.298229 ?        ?        0.000000 
5.298229 
1 1 1 1  11 -16 o 26.44118 12.56664 35.70286       16.54373 0.000000       
0.000000 35.70286       16.54373 ?        ?        26.44118 12.56664 0.000000 
12.56664 
1 1 1 1  11 -13 o 82.31857 10.53940 68.01976       15.51435 57.97744       
31.12097 71.34084       17.89678 66.22239 21.98939 83.21311 12.10593 -16.99072 
25.10153 
1 1 1 1  11 -10 o 137.3812 7.424792 174.0853       18.59964 194.9960       
32.19912 163.6139       22.78562 144.4779 12.29369 132.8465 9.432671 11.63141 
15.49549 
1 1 1 1  11 -7  o 389.2489 8.668865 1388.653       61.75869 1412.403       
120.9583 1380.278       71.82653 391.7345 16.87078 387.9668 10.11537 3.767670 
19.67089 
1 1 1 1  11 -4  o 598.3229 16.79517 3289.853       183.9198 3219.888       
251.9822 3369.624       269.0607 590.7801 23.30427 604.1412 24.33343 -13.36108 
33.69281 
1 1 1 1  11 -1  o 318.6900 7.742723 930.6260       45.16173 948.5834       
64.67913 913.5415       63.08728 321.5399 10.99059 315.5500 10.92359 5.989990 
15.49573 
1 1 1 1  11 2   o 532.5175 12.87950 2604.231       125.5282 2471.697       
223.5683 2665.250       151.6969 516.6369 23.64375 538.3130 15.39691 -21.67609 
28.21510 
1 1 1 1  11 5   o 382.8919 8.527715 1342.860       59.76092 1239.425       
85.26148 1442.749       83.78722 367.6458 12.67111 396.7256 11.53929 -29.07974 
17.13804 
1 1 1 1  11 8   o 135.0605 7.038703 167.6463       17.33898 181.7505       
20.11623 126.8830       34.19847 140.5724 7.850120 116.1077 16.56244 24.46479 
18.32863 
1 1 1 1  11 11  o 37.90649 10.90077 13.81728       7.967078 10.58762       
8.343728 47.18619       26.81961 34.29547 11.38579 67.97231 20.13111 -33.67683 
23.12786 
1 1 1 1  11 14  o 24.06702 11.57264 -13.61396      14.93566 -11.12418      
16.98625 -22.09876      31.35728 26.49600 12.63224 32.29467 15.80884 -5.798666 
20.23593 
1 1 1 1  11 17  f 16.95305 8.694497 25.90199       17.69906 27.79096       
18.65235 8.826250       56.08036 16.92577 8.694570 15.40737 8.023793 1.518398 
11.83118 
1 1 1 1  12 -17 f 13.65280 7.013397 -5.119408      12.14651 0.000000       
0.000000 -5.119408      12.14651 ?        ?        13.65280 7.013397 0.000000 
7.013397 
1 1 1 1  12 -14 o 63.02528 11.92812 45.64016       13.25537 27.29105       
31.93388 49.45978       14.56984 42.06336 19.09534 64.73483 12.75091 -22.67147 
22.96122 
1 1 1 1  12 -11 o 136.1198 7.784128 172.9704       19.31227 170.6077       
34.59155 174.0403       23.27780 132.0207 14.55801 135.9273 9.414765 -3.906631 
17.33705 
1 1 1 1  12 -8  o 329.9525 7.821513 998.4805       47.23356 1036.558       
92.44552 985.0287       54.94703 335.1849 15.06930 327.5878 9.164484 7.597076 
17.63722 
1 1 1 1  12 -5  o 815.2947 13.52738 6096.368       201.8538 5659.184       
316.1526 6397.225       262.2679 784.0833 22.03059 834.6051 17.16942 -50.52179 
27.93092 
1 1 1 1  12 -2  o 171.3778 6.187595 268.9356       19.40818 247.2592       
23.54364 314.9031       34.28514 164.2966 7.829548 185.0746 10.16052 -20.77803 
12.82723 
1 1 1 1  12 1   o 498.4677 10.38013 2277.971       94.69965 2237.106       
134.9682 2317.598       132.9066 493.4922 14.94318 502.3529 14.45537 -8.860687 
20.79078 
1 1 1 1  12 4   o 497.7318 14.32159 2272.402       130.4653 2308.376       
183.6311 2235.734       185.3931 501.0976 20.02237 493.0909 20.54273 8.006714 
28.68622 
1 1 1 1  12 7   o 456.4418 9.518497 1910.653       79.51741 1950.521       
113.5310 1872.261       111.4083 460.6851 13.46486 451.3453 13.48653 9.339783 
19.05751 
1 1 1 1  12 10  o 199.2397 7.564277 365.6798       27.58365 349.3993       
31.78110 415.3913       55.53459 194.5024 8.927617 210.0322 14.53611 -15.52985 
17.05875 
1 1 1 1  12 13  o 35.26770 10.37042 12.70824       7.139298 9.832322       
7.314899 70.46051       32.77964 31.76907 10.66297 71.51259 22.47262 -39.74352 
24.87404 
1 1 1 1  12 16  o 35.69733 11.82314 28.20975       8.998994 28.02802       
9.137433 34.07109       51.89352 35.04216 11.91676 20.58756 10.69743 14.45460 
16.01388 
1 1 1 1  13 -18 o 8.351480 4.346867 -1.651397      11.41146 0.000000       
0.000000 -1.651397      11.41146 ?        ?        8.351480 4.346867 0.000000 
4.346867 
1 1 1 1  13 -15 o 16.28245 8.063257 -10.78744      8.979321 -7.251334      
29.74113 -11.14210      9.418857 23.99522 12.21939 16.58292 8.220300 7.412302 
14.72708 
1 1 1 1  13 -12 o 39.14471 11.41469 15.33926       8.681661 -12.40915      
18.60357 23.06466       9.816071 30.01989 13.96655 47.73756 11.39321 -17.71768 
18.02415 
1 1 1 1  13 -9  o 97.17646 5.965865 86.95687       10.55935 92.16632       
20.91015 85.17365       12.23384 99.20656 11.74412 96.05654 7.007020 3.150017 
13.67562 
1 1 1 1  13 -6  o 140.3283 5.605078 180.3125       14.39578 146.3699       
26.55661 194.4370       17.13116 125.7728 11.66953 145.7074 6.423871 -19.93457 
13.32081 
1 1 1 1  13 -3  o 98.84581 5.251759 89.68964       9.466956 105.3454       
12.00571 63.95081       15.39377 107.0950 6.150869 82.90572 10.37197 24.18931 
12.05865 
1 1 1 1  13 0   f 669.0317 12.95657 4103.596       158.6519 3979.898       
225.6641 4224.491       223.0932 658.2171 18.73203 678.2441 17.97181 -20.02704 
25.95910 
1 1 1 1  13 3   o 1590.789 29.79035 23366.82       867.3544 22885.51       
1227.799 23846.29       1225.453 1566.884 42.81364 1600.090 41.84503 -33.20618 
59.86663 
1 1 1 1  13 6   o 358.4573 8.189533 1177.339       53.72853 1183.736       
77.34223 1171.374       74.69418 359.1888 11.76483 357.3351 11.42096 1.853729 
16.39663 
1 1 1 1  13 9   f 144.4619 9.633055 193.0566       25.32377 185.2518       
33.41574 203.5868       38.81389 140.8467 13.11341 147.3737 14.58124 -6.526978 
19.61056 
1 1 1 1  13 12  o 44.10081 9.833883 19.35412       7.735189 19.93416       
8.046617 12.29273       28.07554 44.69901 10.07659 45.99633 19.42503 -1.297318 
21.88309 
1 1 1 1  13 15  o 35.61202 10.12441 18.00756       6.911248 19.57779       
7.000475 -42.41441      43.42545 37.47836 10.01456 23.42875 12.08684 14.04962 
15.69660 
1 1 1 1  13 18  o 8.453589 4.398429 4.106365       23.78932 5.239339       
25.90008 -2.007036      60.16342 8.457651 4.398654 ?        ?        0.000000 
4.398654 
1 1 1 1  14 -16 o 20.82380 9.967904 11.40043       10.80341 9.697685       
35.55704 11.57360       11.33949 19.44071 10.06954 20.74136 10.00116 -1.300653 
14.19221 
1 1 1 1  14 -13 o 39.77895 10.53045 16.75691       7.786998 -26.76851      
22.27953 22.81389       8.311173 27.74272 13.52521 46.79139 10.00768 -19.04867 
16.82513 
1 1 1 1  14 -10 o 39.32700 9.480954 14.98233       6.744445 -3.256707      
14.60858 19.92298       7.603246 30.51312 13.44402 45.42982 9.452025 -14.91670 
16.43419 
1 1 1 1  14 -7  o 151.2990 5.784193 209.7060       16.01723 202.5412       
29.94097 212.5784       18.95805 148.0669 11.12983 152.3009 6.801157 -4.234009 
13.04334 
1 1 1 1  14 -4  o 343.4080 7.891144 1080.010       49.59738 1171.627       
67.73812 974.1317       72.81982 357.5796 10.35028 325.9693 12.20575 31.61032 
16.00340 
1 1 1 1  14 -1  o 608.7349 12.30173 3395.668       137.0574 3436.487       
195.5008 3356.218       192.1984 611.9615 17.45485 604.7809 17.36374 7.180603 
24.62054 
1 1 1 1  14 2   o 1031.303 19.31402 9766.649       364.5587 9504.402       
517.1356 10025.73       514.0063 1015.489 27.82408 1043.205 26.92097 -27.71539 
38.71586 
1 1 1 1  14 5   o 680.9094 13.20689 4254.757       164.5880 4292.439       
234.5348 4218.192       231.0299 682.9448 18.76347 677.0366 18.64436 5.908203 
26.45147 
1 1 1 1  14 8   o 379.1684 8.609810 1320.425       59.74947 1274.068       
86.18626 1363.321       82.90618 371.6717 12.66981 384.6738 11.77568 -13.00208 
17.29713 
1 1 1 1  14 11  f 85.48650 8.323615 69.12488       12.85802 70.19537       
14.12805 63.96098       31.02986 85.87387 9.129018 76.19638 21.37973 9.677490 
23.24719 
1 1 1 1  14 14  o 57.30354 9.684225 37.16366       9.794805 37.16366       
9.794805 0.000000       0.000000 57.30354 9.684225 ?        ?        0.000000 
9.684225 
1 1 1 1  14 17  f 14.07080 6.964624 8.581639       6.669080 9.226051       
6.728309 -27.53757      50.37244 14.24335 7.040085 12.44652 6.476699 1.796835 
9.566109 
1 1 1 1  15 -17 f 11.61377 5.976822 3.002796       9.594131 39.27777       
39.82760 0.7681311      9.885231 11.80087 6.143830 11.41656 5.884356 0.3843107 
8.507191 
1 1 1 1  15 -14 o 54.89493 9.698488 35.43140       9.387810 27.31583       
27.46517 36.50499       9.989477 34.59935 16.37021 54.95409 10.31067 -20.35473 
19.34668 
1 1 1 1  15 -11 o 174.0604 6.269475 281.4176       19.97283 361.1074       
41.81019 257.8556       22.73458 193.1974 11.88182 166.0957 7.478598 27.10172 
14.03948 
1 1 1 1  15 -8  o 139.3257 5.807527 178.0151       14.80918 182.1798       
27.92578 176.3857       17.46763 140.1477 10.97474 138.6275 6.884562 1.520264 
12.95539 
1 1 1 1  15 -5  o 160.9772 6.221336 237.3193       18.32975 234.9075       
22.24402 242.4216       32.35353 160.1278 7.589936 162.2026 10.96257 -2.074722 
13.33361 
1 1 1 1  15 -2  o 929.1941 15.58727 7920.801       265.0849 8077.884       
342.5243 7686.209       418.5846 937.6195 19.95981 913.5441 25.03487 24.07544 
32.01779 
1 1 1 1  15 1   o 47.65793 9.366517 21.52906       7.878668 18.45562       
11.48405 24.26189       10.82902 44.56355 13.16664 50.44688 11.91809 -5.883331 
17.75954 
1 1 1 1  15 4   o 320.9060 7.958806 943.2834       46.74490 937.1451       
67.51810 948.9342       64.78133 319.6948 11.53922 321.7282 11.00151 -2.033417 
15.94323 
1 1 1 1  15 7   o 334.7809 8.012423 1028.115       49.09451 1052.477       
71.54169 1006.431       67.49512 338.2867 11.55489 330.8611 11.14598 7.425598 
16.05454 
1 1 1 1  15 10  o 76.87837 9.189807 55.97081       12.67432 64.22473       
14.21884 24.05000       27.96218 82.29675 9.621653 54.06176 20.51387 28.23500 
22.65823 
1 1 1 1  15 13  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  15 16  o 27.70398 9.921345 16.28833       6.380948 16.63383       
6.436874 -3.335640      48.51159 27.95642 9.969711 18.20042 9.469191 9.755991 
13.74994 
1 1 1 1  16 -15 o 31.45771 11.31501 17.68944       8.308126 -6.638356      
28.20671 20.00054       8.693802 22.60593 11.54565 33.20026 11.60961 -10.59433 
16.37330 
1 1 1 1  16 -12 o 29.99649 12.36446 4.715304       10.97265 0.000000       
0.000000 4.715304       10.97265 ?        ?        29.99649 12.36446 0.000000 
12.36446 
1 1 1 1  16 -9  o 82.46578 10.11396 64.24105       14.94526 0.000000       
0.000000 64.24105       14.94526 ?        ?        82.46578 10.11396 0.000000 
10.11396 
1 1 1 1  16 -6  o 473.2728 11.53935 2058.170       99.95430 2088.182       
166.9240 2041.393       124.8028 474.9962 19.20084 470.7863 14.48412 4.209869 
24.05124 
1 1 1 1  16 -3  o 560.6233 11.22357 2881.535       115.1623 2976.759       
159.9750 2779.106       165.9157 569.3534 15.35189 549.9817 16.48279 19.37170 
22.52472 
1 1 1 1  16 0   o 430.2402 9.399078 1695.626       74.01244 1661.104       
106.1926 1728.236       103.2099 425.6057 13.63259 434.1624 12.98855 -8.556671 
18.82950 
1 1 1 1  16 3   o 376.0339 12.80575 1297.113       88.13342 1325.869       
131.9394 1273.944       118.4310 379.1533 19.07394 372.2838 17.38132 6.869476 
25.80553 
1 1 1 1  16 6   o 498.9222 10.64579 2285.911       97.21186 2159.621       
139.6127 2404.763       135.4389 483.9407 15.76248 510.9719 14.48232 -27.03122 
21.40545 
1 1 1 1  16 9   o 128.0731 6.363723 151.1709       14.91686 154.1716       
23.46099 149.1347       19.32634 128.2856 10.07317 126.6122 8.387496 1.673424 
13.10797 
1 1 1 1  16 12  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  16 15  o 22.28956 11.16067 -0.1088311     19.29234 -0.4035453E-01 
21.83935 -0.3521099     41.16433 22.62011 11.39916 23.63227 12.17244 -1.012163 
16.67661 
1 1 1 1  17 -16 o 11.86208 6.019561 -8.454826      6.773748 -13.51710      
28.49916 -8.151720      6.973591 14.87310 7.731431 12.04389 6.111396 2.829212 
9.855160 
1 1 1 1  17 -13 o 36.06716 10.86958 15.23208       7.768645 -5.355808      
20.11440 18.84156       8.422159 28.76389 13.72254 39.94244 11.11415 -11.17855 
17.65878 
1 1 1 1  17 -10 o 51.75659 8.142232 25.56630       7.458137 23.21245       
14.95237 26.34588       8.605002 48.58720 15.16299 52.24690 9.341635 -3.659702 
17.80962 
1 1 1 1  17 -7  o 325.8059 9.075645 976.8150       54.11838 936.4152       
88.09974 1001.298       68.58381 317.4234 15.16447 329.3418 11.37801 -11.91840 
18.95838 
1 1 1 1  17 -4  o 695.9855 13.67521 4450.459       174.1977 4616.633       
243.0613 4274.970       249.7818 707.6212 18.76751 680.5746 20.05287 27.04651 
27.46519 
1 1 1 1  17 -1  o 416.3057 10.99851 1588.734       83.80203 1602.256       
102.3039 1561.156       146.1030 417.9012 13.37550 411.9312 19.37876 5.970032 
23.54656 
1 1 1 1  17 2   o 520.2488 14.80657 2485.292       140.9853 2435.875       
198.3479 2535.753       200.4351 514.1556 21.07777 524.6252 20.87450 -10.46967 
29.66509 
1 1 1 1  17 5   o 588.1533 12.11706 3178.403       130.4356 3104.505       
186.8574 3248.633       182.1599 579.9826 17.60301 593.5248 16.76893 -13.54224 
24.31179 
1 1 1 1  17 8   o 211.1221 6.864603 410.3422       26.52514 404.1217       
40.04323 415.2057       35.40749 208.4209 10.53147 211.8838 9.130381 -3.462860 
13.93828 
1 1 1 1  17 11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  17 14  o 30.92438 14.31242 19.67272       19.15239 20.33883       
22.41231 17.86943       36.87599 30.65792 14.58703 29.63960 14.92075 1.018320 
20.86649 
1 1 1 1  17 17  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  18 -14 o 26.23896 10.48842 8.817720       7.617908 30.98533       
22.45757 5.935325       8.098046 33.39403 15.47051 23.99060 10.29164 9.403427 
18.58103 
1 1 1 1  18 -11 o 46.69983 8.911366 21.47459       7.338823 11.08309       
15.94479 24.26766       8.266473 38.47319 15.23923 49.51699 9.466367 -11.04380 
17.94007 
1 1 1 1  18 -8  o 177.9039 6.494056 291.6105       21.14511 308.8645       
37.42881 283.5222       25.62637 181.5107 11.32315 175.1134 7.995754 6.397354 
13.86166 
1 1 1 1  18 -5  o 187.0827 6.069690 320.7184       20.78301 318.5258       
27.19412 323.7974       32.22550 186.3521 7.973195 187.8054 9.375257 -1.453308 
12.30720 
1 1 1 1  18 -2  o 551.5948 10.88422 2790.448       109.8819 2565.844       
152.0678 3035.853       158.9536 528.2993 15.72711 574.7536 15.11055 -46.45435 
21.80988 
1 1 1 1  18 1   o 78.15862 8.084204 56.56305       11.39724 65.47500       
16.85285 49.05185       15.47183 83.74435 11.28250 72.14244 12.14942 11.60191 
16.58021 
1 1 1 1  18 4   o 356.3771 8.610186 1164.516       56.16047 1152.895       
81.52106 1175.013       77.47881 354.2035 12.57502 357.6697 11.83566 -3.466217 
17.26887 
1 1 1 1  18 7   o 304.8745 7.939734 855.9383       44.30324 849.4225       
65.22584 861.5190       60.36465 302.5793 11.77801 305.0538 10.81180 -2.474548 
15.98801 
1 1 1 1  18 10  f 68.39166 7.828653 44.22097       9.622859 49.36179       
21.92707 42.99469       10.70924 68.73740 17.41014 67.10096 8.942736 1.636436 
19.57257 
1 1 1 1  18 13  o 24.53394 11.89476 -10.59001      16.59304 -5.513843      
19.18514 -25.66012      33.05638 27.24548 13.10478 28.96118 14.51704 -1.715708 
19.55709 
1 1 1 1  18 16  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  19 -15 o 14.24260 7.061400 -5.509117      6.961285 -18.15287      
24.55039 -4.403667      7.259223 17.79518 9.176501 14.79651 7.313321 2.998672 
11.73426 
1 1 1 1  19 -12 o 39.09099 10.42428 16.79511       7.594879 39.30236       
17.53180 11.59542       8.426629 54.08746 16.33515 32.80881 11.43224 21.27865 
19.93824 
1 1 1 1  19 -9  o 135.3116 6.278782 169.2159       15.54959 197.3724       
28.16430 156.8700       18.64960 144.4159 10.73224 129.6841 7.894904 14.73177 
13.32331 
1 1 1 1  19 -6  o 309.2475 7.470777 879.3830       42.28441 878.9443       
56.69781 879.9330       63.47239 308.5748 10.03916 308.4099 11.24471 0.1648865 
15.07409 
1 1 1 1  19 -3  o 422.0831 9.110250 1634.055       70.37795 1661.605       
96.39205 1602.602       102.9946 425.2148 12.38581 417.4348 13.48085 7.780060 
18.30688 
1 1 1 1  19 0   o 409.7909 10.21230 1540.060       76.59389 1465.525       
127.5721 1582.073       95.77803 398.9258 17.47250 415.1091 12.60652 -16.18332 
21.54560 
1 1 1 1  19 3   o 331.3963 8.361598 1006.954       50.71604 1008.959       
73.71867 1005.153       69.88168 331.3714 12.15497 330.8119 11.54181 0.5595703 
16.76176 
1 1 1 1  19 6   o 164.3009 9.098592 249.5452       27.25370 257.6808       
36.81859 239.6849       40.53381 166.3136 12.18043 159.9133 13.98996 6.400345 
18.54944 
1 1 1 1  19 9   o 87.74534 11.60401 73.96434       18.17829 75.17838       
23.08774 71.98414       29.48639 87.16110 15.01464 83.25541 19.66444 3.905693 
24.74125 
1 1 1 1  19 12  o 32.88315 14.42839 6.717243       16.67113 14.81439       
20.30741 -10.01891      29.19553 37.89499 16.27811 33.60223 16.16327 4.292759 
22.93966 
1 1 1 1  19 15  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  20 -13 o 22.60444 10.11794 1.340191       8.611283 19.82211       
18.77687 -3.582334      9.690441 34.73090 15.27404 21.09468 9.900386 13.63622 
18.20203 
1 1 1 1  20 -10 o 90.22054 6.398806 76.34360       10.49751 79.10985       
20.15450 75.31376       12.29725 88.80526 12.76719 89.16258 7.608404 
-0.3573227     14.86233 
1 1 1 1  20 -7  o 87.18591 6.382386 70.34375       10.11368 62.78565       
12.57084 84.21345       17.02910 81.97239 8.502600 94.74345 9.970131 -12.77106 
13.10335 
1 1 1 1  20 -4  o 228.8836 6.561330 480.5681       27.48622 492.7774       
36.24841 464.0511       42.16091 231.5780 8.552304 224.5255 10.25973 7.052490 
13.35679 
1 1 1 1  20 -1  o 228.2264 7.780520 477.5078       32.49997 495.9298       
51.68887 465.4630       41.79533 231.9684 12.21782 225.1903 10.14074 6.778061 
15.87797 
1 1 1 1  20 2   f 334.4159 8.326460 1025.778       50.96308 970.0447       
73.90254 1076.314       70.37234 324.7446 12.43395 342.2313 11.23502 -17.48663 
16.75795 
1 1 1 1  20 5   o 273.2121 7.806824 686.4734       39.03757 653.0356       
57.17085 715.6823       53.43337 265.6459 11.75880 278.4130 10.48612 -12.76703 
15.75525 
1 1 1 1  20 8   o 195.7917 7.476804 354.6997       26.79284 369.0355       
46.14532 347.4090       32.90794 197.2277 12.85380 193.1873 9.307085 4.040344 
15.86953 
1 1 1 1  20 11  o 43.59455 15.85985 20.96026       16.38591 11.21239       
19.98736 40.94005       28.61514 38.89480 16.40594 55.12928 20.79197 -16.23448 
26.48511 
1 1 1 1  20 14  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  21 -14 o 19.05618 8.757399 2.534558       6.991281 0.9570825E-01  
20.74259 2.847126       7.425786 21.71297 10.96271 19.43549 8.965830 2.277489 
14.16217 
1 1 1 1  21 -11 o 54.46578 8.663593 30.12502       8.347096 28.21303       
16.54013 30.77836       9.668602 47.52146 16.03365 54.12849 10.13194 -6.607029 
18.96666 
1 1 1 1  21 -8  o 84.63967 8.055600 67.11993       12.32848 82.20219       
18.44236 54.93481       16.57669 92.86317 11.06898 75.23647 12.47524 17.62670 
16.67795 
1 1 1 1  21 -5  o 250.1300 6.813393 575.2879       31.19159 589.5872       
41.20325 556.0934       47.73779 252.7930 8.905495 245.0821 10.64247 7.710907 
13.87696 
1 1 1 1  21 -2  o 247.0450 6.753757 559.8753       30.53725 578.1224       
40.60526 536.1188       46.33144 250.8198 8.845290 241.3317 10.48946 9.488159 
13.72108 
1 1 1 1  21 1   o 187.6097 7.557437 322.9569       25.95005 347.5779       
41.62714 307.3068       33.18806 193.9107 11.78502 182.5597 9.970451 11.35097 
15.43686 
1 1 1 1  21 4   o 359.8899 12.08718 1199.514       79.61648 1330.096       
109.8344 1054.928       115.5741 377.3385 15.90373 334.1208 18.97772 43.21774 
24.76050 
1 1 1 1  21 7   o 180.4839 7.509555 300.8596       24.80626 341.1448       
41.97852 279.2442       30.74934 190.4387 12.10668 173.0754 9.746834 17.36331 
15.54260 
1 1 1 1  21 10  o 37.65747 14.69266 11.43943       14.62685 29.48771       
18.25426 -20.93451      24.44803 51.80237 16.82380 32.10966 15.26530 19.69271 
22.71716 
1 1 1 1  21 13  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 1  22 -12 o 21.96461 9.390192 2.048877       6.700035 -0.9655228E-01 
14.81108 2.600863       7.512662 27.53417 12.68788 23.24120 9.939844 4.292971 
16.11778 
1 1 1 1  22 -9  o 119.8815 10.40589 139.0882       22.60527 125.5665       
25.55971 187.6441       48.43539 112.4385 12.63935 129.4857 21.16941 -17.04724 
24.65557 
1 1 1 1  22 -6  o 102.4336 8.022100 97.48026       14.91952 112.4760       
20.25788 79.70544       22.05531 109.5947 10.21719 91.20224 13.63114 18.39246 
17.03523 
1 1 1 1  22 -3  o 73.86817 7.103384 50.60280       9.485117 49.99941       
11.80184 51.70355       15.94036 73.12701 9.008335 73.75830 12.23698 
-0.6312943     15.19519 
1 1 1 1  22 0   o 230.3794 7.932740 487.7444       33.44839 542.1858       
53.67356 453.1775       42.76867 242.2219 12.10706 221.7100 10.53979 20.51189 
16.05204 
1 1 1 1  22 3   o 82.06422 8.876970 62.74806       13.12050 45.09868       
20.74535 74.51430       16.93849 68.07977 16.76121 89.20932 10.58047 -21.12955 
19.82132 
1 1 1 1  22 6   o 106.9093 7.983978 106.1189       15.50951 106.4320       
25.31793 105.9308       19.62234 105.7247 13.38381 106.3334 10.20806 
-0.6087418     16.83244 
1 1 1 1  22 9   o 40.74080 11.65596 16.60932       9.130595 3.821143       
17.72133 21.23102       10.65351 36.07084 15.34234 45.73925 12.41026 -9.668415 
19.73327 
1 1 1 1  22 12  o 45.59160 20.74906 52.70106       38.00721 0.000000       
0.000000 52.70106       38.00721 ?        ?        45.59160 20.74906 0.000000 
20.74906 
1 1 1 1  23 -13 f 20.18531 9.159009 2.238182       7.335360 8.117659       
18.01583 1.069779       8.031217 25.17808 12.24996 19.98651 9.256488 5.191574 
15.35396 
1 1 1 1  23 -10 f 27.54454 11.22298 4.738481       8.910339 3.512465       
12.97022 5.834234       12.26184 30.22950 12.99794 31.08763 12.96380 
-0.8581295     18.35774 
1 1 1 1  23 -7  o 94.04719 6.436744 82.13091       11.01289 86.21889       
13.81579 75.00644       18.23881 96.01669 7.932818 88.43356 11.54404 7.583130 
14.00694 
1 1 1 1  23 -4  o 129.5526 10.88544 156.6036       25.57150 156.6036       
25.57150 0.000000       0.000000 129.5526 10.88544 ?        ?        0.000000 
10.88544 
1 1 1 1  23 -1  o 230.7072 6.633725 488.7842       28.01090 485.3570       
36.81165 493.4975       43.17072 229.5995 8.760036 231.2678 10.19919 -1.668304 
13.44476 
1 1 1 1  23 2   o 148.9069 7.554247 204.4025       20.52058 206.4798       
32.38560 203.0090       26.52493 148.8491 11.98934 148.0210 9.847088 0.8281250 
15.51481 
1 1 1 1  23 5   o 66.93816 9.731759 42.34749       11.57347 46.48815       
18.36098 39.61780       14.90796 69.00429 14.96880 63.95486 13.17459 5.049431 
19.94078 
1 1 1 1  23 8   o 56.61304 11.11872 31.62535       11.10963 18.22998       
19.09904 38.47562       13.65803 45.79697 17.04286 62.09932 12.45036 -16.30235 
21.10617 
1 1 1 1  23 11  o 31.35419 10.99359 10.25872       7.798166 17.74047       
19.43921 8.823788       8.513192 39.42367 16.37146 30.14131 11.34651 9.282354 
19.91903 
1 1 1 1  23 14  o 19.38329 9.873734 17.35514       19.52744 26.78730       
22.38760 -12.64627      39.92757 19.89808 10.17262 17.94330 9.324251 1.954788 
13.79941 
1 1 1 1  24 -11 o 41.96306 15.04409 22.89413       14.67531 0.000000       
0.000000 22.89413       14.67531 ?        ?        41.96306 15.04409 0.000000 
15.04409 
1 1 1 1  24 -8  o 136.8434 6.247576 174.9095       15.64746 193.4086       
19.90276 144.9686       25.32041 143.0037 7.631857 121.2184 11.55264 21.78524 
13.84589 
1 1 1 1  24 -5  o 203.1872 6.495045 380.4062       24.15388 419.3797       
31.45616 324.4135       37.70396 212.9466 8.070983 186.1036 11.12027 26.84306 
13.74049 
1 1 1 1  24 -2  o 235.4891 6.742854 509.7242       29.06183 515.7921       
38.26929 501.4575       44.66788 236.5127 8.840718 232.8472 10.48132 3.665482 
13.71190 
1 1 1 1  24 1   o 55.85705 11.41173 29.91685       11.27224 37.72926       
16.79906 23.51851       15.20289 62.36274 14.91843 50.02314 15.23484 12.33959 
21.32275 
1 1 1 1  24 4   o 138.0059 7.755527 176.1887       19.50983 199.8203       
31.35767 161.2635       24.92054 145.9963 11.83719 131.4260 10.44638 14.57030 
15.78752 
1 1 1 1  24 7   o 132.3039 9.832270 166.0623       23.63851 154.2607       
30.93527 182.6226       36.64518 125.4395 13.69707 135.7197 15.00341 -10.28015 
20.31531 
1 1 1 1  24 10  o 49.42247 11.28765 26.18636       9.986247 7.406037       
20.17841 32.27813       11.49230 36.53967 15.95713 54.64595 11.83322 -18.10628 
19.86593 
1 1 1 1  24 13  o 21.84457 10.91143 2.733968       17.93749 7.723295       
20.81329 -11.67150      35.36580 22.78868 11.43629 22.01379 11.33596 0.7748890 
16.10257 
1 1 1 1  25 -12 o 14.67135 7.384373 -19.62122      9.010696 -28.27207      
12.64567 -10.69868      12.84271 16.48364 8.349691 19.93375 9.828870 -3.450108 
12.89667 
1 1 1 1  25 -9  o 22.36413 10.03953 -2.501056      8.544034 11.63066       
12.31494 -15.61647      11.86386 35.80518 13.60721 21.15085 10.20650 14.65433 
17.00967 
1 1 1 1  25 -6  o 117.6548 6.310374 128.5750       13.53899 152.4774       
17.03814 87.62502       22.30125 127.8403 7.312279 94.58144 13.24630 33.25883 
15.13056 
1 1 1 1  25 -3  o 120.7989 6.275193 134.6137       13.82612 142.5794       
17.41597 121.0367       22.73734 124.0845 7.706800 113.5427 11.08269 10.54185 
13.49892 
1 1 1 1  25 0   o 75.92545 9.094820 53.96605       12.38680 47.85594       
17.93592 59.53760       17.12722 70.30543 14.42259 79.14288 12.21741 -8.837456 
18.90175 
1 1 1 1  25 3   o 72.02510 9.952177 48.98589       12.76879 35.91279       
19.76406 58.35183       16.72871 60.57585 17.08605 78.21823 12.07419 -17.64238 
20.92174 
1 1 1 1  25 6   o 192.1972 7.898427 344.5004       27.78408 335.4427       
44.86342 350.1357       35.38690 186.1188 13.25688 192.3925 10.08464 -6.273651 
16.65668 
1 1 1 1  25 9   o 56.06009 11.61960 32.91240       11.53054 68.65337       
21.38560 18.26377       13.69105 78.28518 15.47417 41.59674 14.56774 36.68844 
21.25251 
1 1 1 1  25 12  o 29.95467 13.81128 18.64113       17.58698 3.685061       
20.11227 67.23215       36.25187 25.92499 12.68441 34.57717 16.94139 -8.652178 
21.16376 
1 1 1 1  26 -10 o 56.38758 11.88738 35.97530       11.88156 40.79117       
17.79349 32.10003       15.96153 54.91224 16.42798 49.25380 15.70520 5.658440 
22.72734 
1 1 1 1  26 -7  o 78.51267 7.524970 58.64893       10.68070 66.20373       
12.57927 39.13314       20.21796 83.08630 8.386917 59.53899 17.43585 23.54731 
19.34810 
1 1 1 1  26 -4  o 19.90096 8.878650 -2.535977      6.573041 1.888331       
7.872362 -12.72030      11.94396 25.29978 10.45502 23.06856 10.87793 2.231220 
15.08764 
1 1 1 1  26 -1  o 82.21160 7.116428 62.76335       10.60227 60.95102       
13.05277 66.27778       18.17658 80.65455 8.995553 83.35910 12.28187 -2.704552 
15.22380 
1 1 1 1  26 2   o 60.79992 12.35056 35.83305       13.27462 20.64928       
17.54950 56.13836       20.29456 48.16824 16.51434 75.71181 15.17415 -27.54357 
22.42718 
1 1 1 1  26 5   o 60.30285 18.60500 37.45728       22.58419 0.000000       
0.000000 37.45728       22.58419 ?        ?        60.30285 18.60500 0.000000 
18.60500 
1 1 1 1  26 8   o 59.77933 12.09373 36.94068       12.77739 87.24075       
22.10197 11.69106       15.65936 91.38829 13.63081 38.22317 15.11424 53.16512 
20.35287 
1 1 1 1  26 11  o 30.59202 13.81885 11.00442       16.47976 12.76937       
19.25466 6.170483       31.86545 31.58443 14.52167 31.48560 15.51654 
0.9883690E-01  21.25187 
1 1 1 1  27 -11 o 35.02428 15.07711 27.73580       17.49067 27.73580       
17.49067 0.000000       0.000000 35.02428 15.07711 ?        ?        0.000000 
15.07711 
1 1 1 1  27 -8  o 42.81482 10.61963 18.88026       8.281299 16.85034       
9.976372 23.37850       14.85095 40.20998 12.35889 46.30448 15.18134 -6.094498 
19.57589 
1 1 1 1  27 -5  o 139.5454 7.691334 182.8943       19.56795 193.1212       
28.94285 174.2839       26.55731 141.3628 11.28053 134.5019 10.88139 6.860931 
15.67338 
1 1 1 1  27 -2  o 125.8550 6.483356 146.7301       14.88335 159.4886       
18.66831 124.4751       24.65573 130.8703 7.829856 114.1949 11.97496 16.67534 
14.30756 
1 1 1 1  27 1   f 50.62417 12.47384 25.14181       11.48265 41.98787       
16.23882 8.295286       16.23903 65.26174 14.01376 38.55448 15.34508 26.70726 
20.78116 
1 1 1 1  27 4   f 74.17236 12.43771 54.06784       16.28686 38.04362       
21.26948 76.78274       25.32351 60.59064 17.92340 86.70440 16.56179 -26.11375 
24.40371 
1 1 1 1  27 7   o 37.92080 13.21003 13.66486       11.25084 0.4276741      
17.27580 23.41388       14.82590 33.64742 14.72758 47.31075 15.14155 -13.66333 
21.12269 
1 1 1 1  27 10  o 24.08619 10.47327 2.508983       8.611842 3.364801       
17.30597 2.227308       9.928412 29.93667 13.76524 25.01813 11.04994 4.918543 
17.65172 
1 1 1 1  28 -9  o 33.28216 12.33964 12.20117       9.993893 24.49557       
14.17882 0.6271331E-01  14.08861 43.24419 14.84292 27.88222 12.66752 15.36198 
19.51354 
1 1 1 1  28 -6  o 63.25252 24.77262 45.11582       41.70177 0.000000       
0.000000 45.11582       41.70177 ?        ?        63.25252 24.77262 0.000000 
24.77262 
1 1 1 1  28 -3  o 106.7249 10.48784 108.9517       20.22154 124.6279       
22.90867 53.64203       43.03083 113.9043 11.13109 70.59259 25.69826 43.31166 
28.00539 
1 1 1 1  28 0   o 62.93415 8.542592 37.60810       9.585462 53.18267       
11.47053 1.555211       17.45201 75.03484 8.502495 35.52921 15.17129 39.50563 
17.39139 
1 1 1 1  28 3   o 79.60303 10.08097 60.78744       14.35809 58.01728       
21.44118 63.03960       19.33290 75.27474 16.05288 79.59586 13.76918 -4.321121 
21.14912 
1 1 1 1  28 6   o 64.20118 11.85886 41.40956       13.42128 42.12081       
20.86679 40.90771       17.52794 62.05065 17.57524 62.08886 15.47853 
-0.3820801E-01 23.41952 
1 1 1 1  28 9   o 33.39945 12.74327 12.15494       10.82762 7.277849       
19.50214 14.32820       13.01841 33.74482 15.15679 35.46768 13.85491 -1.722862 
20.53501 
1 1 1 1  29 -7  o 69.07668 8.113817 46.80038       10.06269 56.86288       
12.06138 23.75824       18.25179 75.74582 8.868063 45.83902 16.72902 29.90680 
18.93417 
1 1 1 1  29 -4  o 126.8780 6.675062 150.2958       15.44615 169.1778       
19.14021 115.0359       26.15548 134.1422 7.830036 107.6138 13.58213 26.52845 
15.67749 
1 1 1 1  29 -1  o 71.81702 8.288169 48.79391       10.69415 58.63764       
12.78840 25.90210       19.50187 78.57896 9.057889 51.66304 17.41019 26.91592 
19.62550 
1 1 1 1  29 2   o 23.48112 10.78996 -7.106936      10.61000 -12.79454      
15.22173 -1.732370      14.79691 26.91892 12.56040 31.14422 13.63104 -4.225302 
18.53561 
1 1 1 1  29 5   o 39.88865 13.58611 15.19544       11.87695 19.32238       
17.64315 11.77541       16.06117 45.30589 16.46092 39.42636 15.39249 5.879536 
22.53643 
1 1 1 1  29 8   o 18.81150 9.104135 -12.43921      9.612652 -40.26915      
15.64946 4.423286       12.18159 19.24816 9.693487 29.26055 12.58928 -10.01240 
15.88879 
1 1 1 1  30 -8  f 21.84189 10.05995 -3.016327      9.295758 2.810821       
11.77054 -12.67461      15.15369 27.09236 11.99547 23.87377 11.52419 3.218594 
16.63425 
1 1 1 1  30 -5  o 85.13744 7.398076 69.13847       11.41323 71.84560       
13.83388 63.36839       20.19672 86.03038 8.915265 77.02731 14.86458 9.003075 
17.33314 
1 1 1 1  30 -2  o 42.18830 11.44210 17.64769       9.058309 13.00397       
10.70612 29.34720       16.99352 37.69081 12.89878 53.53359 16.06325 -15.84278 
20.60113 
1 1 1 1  30 1   o 37.19455 13.40324 11.78517       11.66278 7.711960       
15.95785 16.45539       17.08735 37.37616 15.09518 43.83127 16.15764 -6.455109 
22.11185 
1 1 1 1  30 4   o 27.73835 12.09195 -0.6089640     11.54096 -22.02860      
16.70445 18.95266       15.96352 25.29307 12.18141 44.33332 15.71202 -19.04025 
19.88100 
1 1 1 1  30 7   o 33.54490 15.10902 2.873775       19.53590 0.000000       
0.000000 2.873775       19.53590 ?        ?        33.54490 15.10902 0.000000 
15.10902 
1 1 1 1  31 -6  o 75.17281 7.804361 55.96186       10.58109 51.51373       
12.68592 66.13091       19.18109 70.33517 10.14825 75.56381 14.39483 -5.228638 
17.61244 
1 1 1 1  31 -3  o 67.54089 9.036530 44.39420       10.89059 41.83975       
12.49183 52.48618       22.23337 64.67023 10.94434 68.49048 17.63168 -3.820244 
20.75222 
1 1 1 1  31 0   o 26.49611 10.93130 2.636359       8.585787 -0.5960565     
9.954217 12.02829       16.96762 25.93690 11.26896 40.27069 15.79349 -14.33378 
19.40164 
1 1 1 1  31 3   o 44.06321 13.99263 19.98262       12.68023 14.89481       
18.12244 24.86265       17.74851 41.96856 16.36000 48.65342 16.60807 -6.684860 
23.31260 
1 1 1 1  31 6   o 29.39539 13.89281 -10.42660      19.68372 0.000000       
0.000000 -10.42660      19.68372 ?        ?        29.39539 13.89281 0.000000 
13.89281 
1 1 1 1  32 -4  o 27.19905 11.09562 4.392799       8.722521 2.130438       
10.18216 10.63057       16.90729 27.01758 11.56383 36.97992 15.30503 -9.962334 
19.18244 
1 1 1 1  32 -1  o 30.44884 11.65090 7.167797       9.067091 5.904843       
10.57172 10.68162       17.63363 30.69175 12.32468 38.80944 15.79772 -8.117687 
20.03661 
1 1 1 1  32 2   o 44.33620 19.34545 10.69902       29.60126 0.000000       
0.000000 10.69902       29.60126 ?        ?        44.33620 19.34545 0.000000 
19.34545 
1 1 1 2  1  -20 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  1  -17 f 16.35262 8.404712 -4.886162      18.12132 0.000000       
0.000000 -4.886162      18.12132 ?        ?        16.35262 8.404712 0.000000 
8.404712 
1 1 1 2  1  -14 o 55.04441 21.12004 40.91057       29.84558 0.000000       
0.000000 40.91057       29.84558 ?        ?        55.04441 21.12004 0.000000 
21.12004 
1 1 1 2  1  -11 o 71.02011 15.17522 48.70629       19.12673 0.000000       
0.000000 48.70629       19.12673 ?        ?        71.02011 15.17522 0.000000 
15.17522 
1 1 1 2  1  -8  o 274.2835 11.32710 690.5269       56.86260 0.000000       
0.000000 690.5269       56.86260 ?        ?        274.2835 11.32710 0.000000 
11.32710 
1 1 1 2  1  -5  o 710.4125 16.25774 4629.879       211.3875 4775.796       
369.6252 4558.959       257.6873 719.7703 28.05816 704.5076 19.98475 15.26270 
34.44780 
1 1 1 2  1  -2  o 1085.013 23.72238 10805.58       471.0875 10331.61       
818.7371 11040.16       575.9832 1057.510 42.30107 1095.965 28.71472 -38.45483 
51.12647 
1 1 1 2  1  1   o 207.7489 5.535263 395.0237       21.04677 385.7085       
29.75726 404.3481       29.77201 205.2682 7.920686 210.1711 7.739747 -4.902832 
11.07434 
1 1 1 2  1  4   o 252.4126 9.514058 583.3923       43.95268 597.1566       
60.92358 568.4527       63.47164 254.9693 13.09961 248.6796 14.00239 6.289642 
19.17464 
1 1 1 2  1  7   o 125.8278 9.685351 146.2591       22.13350 146.8807       
28.64210 145.3378       34.87253 125.6883 12.62142 124.4909 15.65110 1.197464 
20.10615 
1 1 1 2  1  10  o 390.7296 18.52239 1417.612       132.4591 1417.612       
132.4591 0.000000       0.000000 390.7296 18.52239 ?        ?        0.000000 
18.52239 
1 1 1 2  1  13  o 130.9343 12.91422 169.6387       30.54472 169.6387       
30.54472 0.000000       0.000000 130.9343 12.91422 ?        ?        0.000000 
12.91422 
1 1 1 2  1  16  o 30.20503 14.06725 20.99256       18.95103 20.99256       
18.95103 0.000000       0.000000 30.20503 14.06725 ?        ?        0.000000 
14.06725 
1 1 1 2  1  19  o 7.992639 4.155833 -16.28163      24.30807 -16.28163      
24.30807 0.000000       0.000000 7.992639 4.155833 ?        ?        0.000000 
4.155833 
1 1 1 2  2  -18 o 12.89720 6.706942 8.939957       22.76442 0.000000       
0.000000 8.939957       22.76442 ?        ?        12.89720 6.706942 0.000000 
6.706942 
1 1 1 2  2  -15 o 29.73124 13.66514 0.8855900      17.03125 0.000000       
0.000000 0.8855900      17.03125 ?        ?        29.73124 13.66514 0.000000 
13.66514 
1 1 1 2  2  -12 o 84.38400 13.93231 68.80558       20.76649 0.000000       
0.000000 68.80558       20.76649 ?        ?        84.38400 13.93231 0.000000 
13.93231 
1 1 1 2  2  -9  o 380.3869 18.11185 1335.091       126.0946 0.000000       
0.000000 1335.091       126.0946 ?        ?        380.3869 18.11185 0.000000 
18.11185 
1 1 1 2  2  -6  o 248.2755 8.538901 565.0811       38.80112 634.3943       
73.39712 538.1973       45.71064 262.1039 15.36738 242.2001 10.31180 19.90379 
18.50648 
1 1 1 2  2  -3  o 961.0696 20.34304 8472.967       357.8320 7997.983       
618.4352 8712.014       438.7318 931.3002 36.28241 973.9889 24.61142 -42.68872 
43.84216 
1 1 1 2  2  0   o 536.7164 10.61402 2637.623       104.2637 2690.182       
147.5006 2585.134       147.4016 541.8905 14.87215 531.1935 15.16146 10.69702 
21.23796 
1 1 1 2  2  3   o 1090.329 23.34409 10913.71       465.8467 10957.76       
569.9958 10825.09       808.4259 1091.674 28.52792 1082.373 40.80890 9.301270 
49.79165 
1 1 1 2  2  6   o 497.7080 14.85375 2278.963       135.3066 2410.609       
188.9694 2140.461       193.8280 510.7283 20.21591 480.8210 22.02545 29.90738 
29.89654 
1 1 1 2  2  9   o 259.4123 11.20572 617.7800       53.20329 646.6372       
70.00469 578.3210       81.86031 264.7292 14.50349 249.7320 18.03104 14.99725 
23.14022 
1 1 1 2  2  12  o 290.3301 16.74179 808.7020       88.58424 808.7020       
88.58424 0.000000       0.000000 290.3301 16.74179 ?        ?        0.000000 
16.74179 
1 1 1 2  2  15  o 49.41507 18.58267 41.21440       22.82259 41.21440       
22.82259 0.000000       0.000000 49.41507 18.58267 ?        ?        0.000000 
18.58267 
1 1 1 2  2  18  o 12.49925 6.503379 -9.119984      23.27990 -9.119984      
23.27990 0.000000       0.000000 12.49925 6.503379 ?        ?        0.000000 
6.503379 
1 1 1 2  3  -19 o ?        ?        -25.03254      36.31580 0.000000       
0.000000 -25.03254      36.31580 ?        ?        ?        ?        0.000000 
?        
1 1 1 2  3  -16 o 30.76172 14.36982 26.76060       20.01330 0.000000       
0.000000 26.76060       20.01330 ?        ?        30.76172 14.36982 0.000000 
14.36982 
1 1 1 2  3  -13 o 60.28543 16.18120 38.89259       18.22752 0.000000       
0.000000 38.89259       18.22752 ?        ?        60.28543 16.18120 0.000000 
16.18120 
1 1 1 2  3  -10 o 258.1273 10.97349 613.1266       51.84266 0.000000       
0.000000 613.1266       51.84266 ?        ?        258.1273 10.97349 0.000000 
10.97349 
1 1 1 2  3  -7  o 290.3873 10.83062 774.6822       57.56245 0.000000       
0.000000 774.6822       57.56245 ?        ?        290.3873 10.83062 0.000000 
10.83062 
1 1 1 2  3  -4  f 1083.042 20.03043 10765.29       397.0487 10991.44       
563.3261 10542.03       559.7147 1092.816 28.16465 1070.152 28.57675 22.66418 
40.12329 
1 1 1 2  3  -1  o 1246.335 23.13581 14254.23       527.7497 14360.80       
746.6927 14147.86       746.0093 1249.282 32.65676 1239.940 32.87267 9.341675 
46.33656 
1 1 1 2  3  2   o 945.6041 17.59433 8196.476       304.5023 8273.068       
430.6682 8119.908       430.5943 949.2271 24.78930 940.3702 25.01848 8.856812 
35.21980 
1 1 1 2  3  5   o 310.2848 10.50625 882.1730       59.66460 915.5320       
83.05556 846.6007       85.76670 315.9219 14.36417 303.3437 15.49986 12.57816 
21.13232 
1 1 1 2  3  8   o 395.1462 12.92080 1433.917       93.44489 1473.287       
128.0023 1388.994       136.7312 399.9498 17.48654 388.0758 19.25053 11.87405 
26.00696 
1 1 1 2  3  11  o 353.8636 17.41103 1174.427       112.7636 1174.427       
112.7636 0.000000       0.000000 353.8636 17.41103 ?        ?        0.000000 
17.41103 
1 1 1 2  3  14  o 90.39155 19.54327 103.3512       31.39027 103.3512       
31.39027 0.000000       0.000000 90.39155 19.54327 ?        ?        0.000000 
19.54327 
1 1 1 2  3  17  o 15.97443 8.234581 -8.075354      19.44933 -8.075354      
19.44933 0.000000       0.000000 15.97443 8.234581 ?        ?        0.000000 
8.234581 
1 1 1 2  4  -17 o 15.90584 8.174634 -3.625623      16.96461 0.000000       
0.000000 -3.625623      16.96461 ?        ?        15.90584 8.174634 0.000000 
8.174634 
1 1 1 2  4  -14 o 99.87281 23.84450 144.1857       42.98312 0.000000       
0.000000 144.1857       42.98312 ?        ?        99.87281 23.84450 0.000000 
23.84450 
1 1 1 2  4  -11 o 213.2928 10.48228 420.2513       40.92045 0.000000       
0.000000 420.2513       40.92045 ?        ?        213.2928 10.48228 0.000000 
10.48228 
1 1 1 2  4  -8  o 321.2391 9.524079 946.1199       55.99636 932.9924       
104.3520 951.4285       66.35975 317.7387 18.01828 322.0197 11.25937 -4.280975 
21.24692 
1 1 1 2  4  -5  o 577.1067 11.73140 3053.528       123.9123 3018.563       
177.2947 3086.916       173.2521 573.2184 16.89924 579.7465 16.32796 -6.528137 
23.49866 
1 1 1 2  4  -2  o 452.5578 13.71319 1876.183       113.5850 1874.676       
161.2564 1877.668       160.0177 452.1380 19.48667 452.5066 19.32122 
-0.3685608     27.44157 
1 1 1 2  4  1   o 419.2499 8.762207 1609.157       67.23492 1648.316       
95.13421 1570.080       95.03494 424.2393 12.25229 414.0411 12.54098 10.19815 
17.53268 
1 1 1 2  4  4   o 761.0098 16.70903 5311.419       232.7287 5370.869       
284.3784 5190.860       404.9692 764.8567 20.31460 750.5899 29.47887 14.26678 
35.80066 
1 1 1 2  4  7   o 433.5787 13.31311 1729.200       105.6466 1731.019       
146.8165 1727.247       152.1395 432.7675 18.53582 432.1313 19.23613 0.6361694 
26.71339 
1 1 1 2  4  10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  4  13  o 50.04563 17.91541 25.58294       20.80454 25.58294       
20.80454 0.000000       0.000000 50.04563 17.91541 ?        ?        0.000000 
17.91541 
1 1 1 2  4  16  f 27.02823 13.05851 15.95139       19.56629 15.95139       
19.56629 0.000000       0.000000 27.02823 13.05851 ?        ?        0.000000 
13.05851 
1 1 1 2  4  19  o 7.685121 3.993624 18.65440       24.39824 18.65440       
24.39824 0.000000       0.000000 7.685121 3.993624 ?        ?        0.000000 
3.993624 
1 1 1 2  5  -18 o 12.37689 6.435122 7.852425       20.39206 0.000000       
0.000000 7.852425       20.39206 ?        ?        12.37689 6.435122 0.000000 
6.435122 
1 1 1 2  5  -15 o 34.86930 14.66991 14.80515       15.91442 0.000000       
0.000000 14.80515       15.91442 ?        ?        34.86930 14.66991 0.000000 
14.66991 
1 1 1 2  5  -12 o 42.53543 15.27654 15.18308       15.13871 0.000000       
0.000000 15.18308       15.13871 ?        ?        42.53543 15.27654 0.000000 
15.27654 
1 1 1 2  5  -9  o 355.5737 10.08318 1160.471       65.61988 1159.763       
121.3211 1160.764       78.01662 353.6756 18.80992 355.3989 11.99396 -1.723328 
22.30848 
1 1 1 2  5  -6  o 162.0215 6.206196 240.5370       18.40376 238.6440       
27.63293 242.0461       24.67175 160.9746 9.420163 162.2324 8.337274 -1.257828 
12.57973 
1 1 1 2  5  -3  o 636.4011 10.94580 3709.265       127.4932 3783.909       
203.1069 3660.729       163.7796 642.3896 17.27499 632.0535 14.15786 10.33606 
22.33541 
1 1 1 2  5  0   o 1330.988 24.60637 16262.96       599.4182 16839.63       
848.4152 15688.21       846.9973 1352.374 34.27703 1305.041 35.46088 47.33313 
49.31925 
1 1 1 2  5  3   o 938.3200 17.48604 8073.596       300.2969 7993.245       
424.6890 8153.943       424.6790 932.6653 24.87922 942.0325 24.63125 -9.367188 
35.00963 
1 1 1 2  5  6   o 33.72575 8.180509 10.85075       4.997753 8.930512       
5.499951 19.94853       11.97151 30.95676 9.102074 46.10525 13.39253 -15.14849 
16.19282 
1 1 1 2  5  9   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  5  12  o 108.4767 12.33228 112.4680       24.04916 111.1906       
29.35530 115.0753       41.93805 106.5820 15.50294 104.9924 22.50099 1.589615 
27.32464 
1 1 1 2  5  15  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  5  18  o 12.14064 6.316595 -2.064159      21.80824 -2.064159      
21.80824 0.000000       0.000000 12.14064 6.316595 ?        ?        0.000000 
6.316595 
1 1 1 2  6  -19 o 7.281183 3.783248 32.43094       22.26108 0.000000       
0.000000 32.43094       22.26108 ?        ?        7.281183 3.783248 0.000000 
3.783248 
1 1 1 2  6  -16 o 21.00560 10.45840 -3.624183      15.92307 0.000000       
0.000000 -3.624183      15.92307 ?        ?        21.00560 10.45840 0.000000 
10.45840 
1 1 1 2  6  -13 o 23.55145 10.76746 -5.441119      10.38369 0.000000       
0.000000 -5.441119      10.38369 ?        ?        23.55145 10.76746 0.000000 
10.76746 
1 1 1 2  6  -10 o 330.0720 9.881216 1002.411       59.69357 951.1537       
111.0723 1023.228       70.78497 318.6295 19.13500 333.1400 11.60929 -14.51056 
22.38133 
1 1 1 2  6  -7  o 249.8287 7.827157 571.8262       35.78943 607.1279       
61.79805 554.0108       43.90095 256.8172 13.19200 245.8277 9.757413 10.98955 
16.40841 
1 1 1 2  6  -4  o 502.5603 10.28437 2314.202       94.59631 2346.753       
134.9840 2282.788       132.6065 505.7611 14.58238 498.8257 14.52471 6.935425 
20.58186 
1 1 1 2  6  -1  o 1403.349 25.37426 18087.08       651.7294 18395.77       
922.4042 17779.35       920.9667 1412.804 35.67229 1388.776 36.23291 24.02747 
50.84620 
1 1 1 2  6  2   o 1259.314 23.19213 14560.79       534.5435 14826.14       
756.3346 14295.96       755.5833 1268.698 32.57221 1245.665 33.14154 23.03333 
46.46838 
1 1 1 2  6  5   o 289.8464 7.984486 770.0648       42.35681 795.3325       
51.18563 715.1736       75.44239 294.4631 9.497490 278.3730 14.86118 16.09003 
17.63681 
1 1 1 2  6  8   f 551.3402 22.40931 2809.534       226.1292 2809.534       
226.1292 0.000000       0.000000 551.3402 22.40931 ?        ?        0.000000 
22.40931 
1 1 1 2  6  11  o 196.7568 10.51493 359.1784       37.72847 360.8086       
48.63505 356.7149       59.78732 196.3031 13.62101 193.9650 17.01324 2.338120 
21.79408 
1 1 1 2  6  14  o 72.68292 20.65596 73.20962       28.77333 73.20962       
28.77333 0.000000       0.000000 72.68292 20.65596 ?        ?        0.000000 
20.65596 
1 1 1 2  6  17  o 16.46556 8.481529 7.006480       20.02872 7.006480       
20.02872 0.000000       0.000000 16.46556 8.481529 ?        ?        0.000000 
8.481529 
1 1 1 2  7  -17 o 17.44019 8.920877 18.13936       17.42972 0.000000       
0.000000 18.13936       17.42972 ?        ?        17.44019 8.920877 0.000000 
8.920877 
1 1 1 2  7  -14 o 42.40548 14.85268 20.56201       14.23208 0.000000       
0.000000 20.56201       14.23208 ?        ?        42.40548 14.85268 0.000000 
14.85268 
1 1 1 2  7  -11 o 187.4176 8.455723 323.9937       29.00478 273.7675       
57.27518 341.3169       33.63684 168.7349 18.86919 192.1512 9.564528 -23.41638 
21.15483 
1 1 1 2  7  -8  o 227.3216 15.59665 477.5045       64.49794 0.000000       
0.000000 477.5045       64.49794 ?        ?        227.3216 15.59665 0.000000 
15.59665 
1 1 1 2  7  -5  o 484.8799 13.72944 2163.301       121.8415 2325.053       
173.1260 2004.563       171.5053 501.4707 18.86289 465.2952 20.13912 36.17551 
27.59335 
1 1 1 2  7  -2  o 817.6556 15.04106 6128.220       225.0905 6298.670       
319.1199 5959.455       317.5381 828.2956 21.05039 805.6226 21.53554 22.67303 
30.11475 
1 1 1 2  7  1   o 1102.156 28.89676 11174.98       582.9087 11108.68       
824.0289 11241.39       824.6863 1095.952 41.08115 1102.539 40.86829 -6.586914 
57.94720 
1 1 1 2  7  4   o 331.6706 7.413709 1007.691       45.00398 1035.530       
63.76558 980.0616       63.52559 336.0602 10.36719 326.9202 10.61692 9.139923 
14.83905 
1 1 1 2  7  7   o 311.6813 13.95849 891.9571       79.62650 891.9571       
79.62650 0.000000       0.000000 311.6813 13.95849 ?        ?        0.000000 
13.95849 
1 1 1 2  7  10  o 453.7595 14.28859 1907.189       118.6652 1995.131       
163.6206 1809.607       172.3559 461.7844 19.35933 438.6893 21.46647 23.09506 
28.90663 
1 1 1 2  7  13  o 40.13004 15.73582 13.43757       16.84188 19.65319       
19.70757 -3.395224      32.43164 45.17832 17.20295 41.81699 19.08361 3.361332 
25.69291 
1 1 1 2  7  16  o 19.38286 9.808961 -11.80864      17.18888 -11.80864      
17.18888 0.000000       0.000000 19.38286 9.808961 ?        ?        0.000000 
9.808961 
1 1 1 2  7  19  o ?        ?        -33.57357      32.03359 -33.57357      
32.03359 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 2  8  -18 o 11.58021 6.023151 27.20965       18.84684 0.000000       
0.000000 27.20965       18.84684 ?        ?        11.58021 6.023151 0.000000 
6.023151 
1 1 1 2  8  -15 o 18.21003 8.550639 -4.128497      7.243093 0.000000       
0.000000 -4.128497      7.243093 ?        ?        18.21003 8.550639 0.000000 
8.550639 
1 1 1 2  8  -12 o 132.1758 8.606854 164.6327       20.70760 136.4906       
43.78127 172.7426       23.50268 111.7161 22.19463 134.9467 9.578043 -23.23066 
24.17313 
1 1 1 2  8  -9  o 382.1148 10.14689 1341.557       70.96354 1301.952       
123.2708 1361.187       86.78635 374.8324 17.96862 384.5333 12.33131 -9.700836 
21.79295 
1 1 1 2  8  -6  o 667.1054 13.36161 4084.725       163.1404 4098.473       
232.9423 4071.491       228.5512 667.1962 19.07596 665.0591 18.77651 2.137024 
26.76657 
1 1 1 2  8  -3  o 493.8867 10.46949 2235.969       94.63712 2352.812       
134.8226 2122.479       132.8729 506.2296 14.55147 480.7522 15.10103 25.47736 
20.97108 
1 1 1 2  8  0   o 217.0846 6.234826 431.3854       24.77205 413.1377       
35.24793 449.1947       34.82188 212.4085 9.066785 221.4908 8.589898 -9.082321 
12.48971 
1 1 1 2  8  3   o 400.3980 8.561190 1468.764       62.73855 1527.682       
89.14011 1410.930       88.31703 408.1329 11.93337 392.2003 12.30348 15.93256 
17.14005 
1 1 1 2  8  6   o 566.0902 15.67813 2944.641       162.4382 2882.046       
230.4449 3006.458       229.0066 558.8231 22.53120 570.8865 21.91744 -12.06342 
31.43293 
1 1 1 2  8  9   o 303.0744 8.458238 842.9245       46.91779 817.6815       
55.38139 907.1030       88.30551 298.3198 10.14316 313.3922 15.39541 -15.07239 
18.43644 
1 1 1 2  8  12  o 118.0624 11.48418 134.4745       24.50125 113.0976       
30.50298 173.3476       41.13338 105.4939 16.32545 129.8821 17.76969 -24.38825 
24.13052 
1 1 1 2  8  15  o 37.00740 16.00358 24.51029       19.88840 21.83699       
22.42963 34.34308       43.01670 35.53281 16.07963 36.58073 18.02764 -1.047924 
24.15679 
1 1 1 2  8  18  f 11.44048 5.955802 28.73667       22.14920 28.73667       
22.14920 0.000000       0.000000 11.44048 5.955802 ?        ?        0.000000 
5.955802 
1 1 1 2  9  -19 o ?        ?        -65.71513      38.48547 0.000000       
0.000000 -65.71513      38.48547 ?        ?        ?        ?        0.000000 
?        
1 1 1 2  9  -16 o 18.86287 9.334465 -0.6380840E-01 11.95508 0.000000       
0.000000 -0.6380840E-01 11.95508 ?        ?        18.86287 9.334465 0.000000 
9.334465 
1 1 1 2  9  -13 o 51.99691 12.57003 28.38860       11.83041 52.85955       
30.86496 24.17427       12.80867 64.37644 21.90171 47.56160 13.86362 16.81485 
25.92074 
1 1 1 2  9  -10 o 116.3528 8.271241 125.1270       17.49917 137.8479       
29.20884 118.0048       21.85565 121.2331 13.38723 112.5839 10.73679 8.649170 
17.16091 
1 1 1 2  9  -7  o 631.6868 14.40147 3664.430       166.5010 3425.118       
284.5149 3789.075       205.3333 608.4268 25.54984 641.8084 17.48017 -33.38159 
30.95724 
1 1 1 2  9  -4  f 375.8498 8.395886 1294.932       57.75496 1288.183       
82.65115 1301.373       80.73813 374.5305 12.05739 376.4796 11.71733 -1.949158 
16.81299 
1 1 1 2  9  -1  o 673.9514 12.90499 4165.073       159.1823 4058.507       
225.5625 4270.803       224.6756 664.5522 18.54511 681.7939 18.00505 -17.24170 
25.84769 
1 1 1 2  9  2   o 270.5845 6.808012 670.5335       33.71565 648.8393       
48.05869 691.5591       47.31234 266.0579 9.869324 274.6973 9.410479 -8.639343 
13.63674 
1 1 1 2  9  5   o 664.4490 18.20161 4064.317       221.3501 3995.851       
314.8553 4131.223       311.2487 656.7442 26.19427 668.0024 25.45781 -11.25824 
36.52725 
1 1 1 2  9  8   o 317.7903 8.645957 926.0129       50.28775 900.7778       
60.01963 985.4597       92.12019 313.2865 10.46751 327.1341 15.38582 -13.84756 
18.60893 
1 1 1 2  9  11  o 71.51009 8.060454 47.86345       10.36557 46.75857       
11.11256 55.26262       28.75742 70.51816 8.801683 74.03456 20.51462 -3.516403 
22.32307 
1 1 1 2  9  14  o 56.28679 17.44728 42.50827       19.83470 36.94170       
23.06844 58.29326       38.84603 50.86879 18.76985 55.59289 23.11930 -4.724098 
29.77934 
1 1 1 2  9  17  o 13.50198 6.975962 -29.78266      15.62186 -23.13653      
16.38879 -95.85001      51.67207 14.05171 7.256040 15.20166 7.916678 -1.149949 
10.73890 
1 1 1 2  10 -17 o 15.93259 8.139562 7.899283       14.10588 0.000000       
0.000000 7.899283       14.10588 ?        ?        15.93259 8.139562 0.000000 
8.139562 
1 1 1 2  10 -14 o 54.39014 12.47500 33.83595       12.15421 46.82706       
34.17302 31.95459       13.00454 50.97841 21.47461 51.80511 13.55803 
-0.8267059     25.39644 
1 1 1 2  10 -11 f 165.2552 17.76178 268.2475       52.87856 0.000000       
0.000000 268.2475       52.87856 ?        ?        165.2552 17.76178 0.000000 
17.76178 
1 1 1 2  10 -8  o 377.1037 9.929554 1305.234       68.53286 1231.378       
116.0527 1344.781       84.92150 365.1674 17.36421 382.4950 12.13064 -17.32751 
21.18179 
1 1 1 2  10 -5  o 336.8894 8.085837 1039.522       49.85639 1025.139       
71.75436 1052.947       69.32362 334.3894 11.72431 338.9228 11.17563 -4.533386 
16.19735 
1 1 1 2  10 -2  o 611.5868 11.75893 3433.429       131.6238 3482.066       
187.1292 3385.803       185.1745 614.9622 16.62589 606.3891 16.68481 8.573120 
23.55426 
1 1 1 2  10 1   o 273.5360 6.874022 685.3614       34.41389 694.5130       
49.07706 676.5081       48.27017 275.2245 9.742782 271.6353 9.709216 3.589172 
13.75466 
1 1 1 2  10 4   o 595.7633 11.75668 3256.168       128.1938 3277.278       
181.9163 3235.344       180.6768 596.9456 16.65055 593.1155 16.64389 3.830078 
23.54272 
1 1 1 2  10 7   o 229.6801 6.299248 483.1172       26.48016 447.9812       
37.47046 518.1711       37.42677 221.0738 9.260691 237.7894 8.599662 -16.71565 
12.63782 
1 1 1 2  10 10  o 270.6916 8.210735 674.3623       40.67853 674.2098       
47.61533 674.7746       78.26494 270.3754 9.622128 268.2066 16.01686 2.168793 
18.68489 
1 1 1 2  10 13  o 46.02056 10.49444 21.66442       8.643313 19.20189       
8.958185 54.85832       32.88958 43.05308 11.24564 64.27679 22.57507 -21.22371 
25.22098 
1 1 1 2  10 16  o 23.28863 11.45403 23.88611       17.07673 32.24323       
18.29399 -32.71660      47.61006 24.53909 12.02562 19.60552 10.18798 4.933573 
15.76104 
1 1 1 2  11 -18 o 8.968326 4.662917 -4.506277      10.69404 0.000000       
0.000000 -4.506277      10.69404 ?        ?        8.968326 4.662917 0.000000 
4.662917 
1 1 1 2  11 -15 o 26.74275 11.54375 9.949922       10.31035 20.30654       
34.42102 8.929114       10.80654 28.93656 14.54688 26.15788 11.54206 2.778685 
18.56962 
1 1 1 2  11 -12 o 37.42521 11.26815 13.81325       8.351736 19.28111       
19.90026 12.64431       9.201267 46.12957 17.35123 36.36474 11.95101 9.764828 
21.06874 
1 1 1 2  11 -9  o 253.2016 8.042462 588.7457       37.27037 575.6021       
63.07425 595.7969       46.19833 249.1248 13.88858 254.4822 9.918829 -5.357391 
17.06681 
1 1 1 2  11 -6  o 238.8131 6.422799 522.2296       28.07314 520.9186       
53.81995 522.7196       32.90402 237.9929 12.39870 238.8978 7.525378 
-0.9049377     14.50376 
1 1 1 2  11 -3  o 269.6386 6.323318 665.7426       31.20581 667.0736       
40.12660 663.7057       49.63898 269.8547 8.124452 269.0999 10.07862 0.7547302 
12.94547 
1 1 1 2  11 0   o 270.6315 6.841395 670.8729       33.88687 598.1564       
48.30729 741.3221       47.54827 255.3914 10.33470 284.3828 9.135303 -28.99141 
13.79347 
1 1 1 2  11 3   o 371.5370 8.364852 1264.574       56.88120 1196.261       
80.97443 1331.120       79.92027 361.1428 12.25069 381.0099 11.46073 -19.86710 
16.77581 
1 1 1 2  11 6   o 209.9588 6.116608 403.6346       23.50462 396.8473       
33.68242 410.0772       32.81562 208.1229 8.842496 211.5737 8.474432 -3.450745 
12.24768 
1 1 1 2  11 9   o 211.7617 7.489930 411.6128       29.02910 414.2950       
33.98855 404.3806       55.81080 212.3338 8.745911 208.4916 14.72045 3.842255 
17.12258 
1 1 1 2  11 12  o 32.90670 9.693502 10.56100       6.232761 12.19036       
6.432186 -14.49979      25.22596 35.15136 9.687117 35.14834 16.32286 
0.3013611E-02  18.98094 
1 1 1 2  11 15  o 13.80201 6.553323 -3.518361      4.477939 -3.987235      
4.510104 29.00312       37.56156 13.58989 6.487418 29.66378 14.94884 -16.07389 
16.29584 
1 1 1 2  11 18  o 9.191992 4.787009 0.8973019      17.38035 0.9537768      
18.17872 0.2963808      59.29855 9.193923 4.788262 ?        ?        0.000000 
4.788262 
1 1 1 2  12 -16 o 20.43754 10.58642 18.82324       39.43876 0.000000       
0.000000 18.82324       39.43876 ?        ?        20.43754 10.58642 0.000000 
10.58642 
1 1 1 2  12 -13 f 63.84489 10.25610 41.47407       11.57868 78.26996       
25.80321 32.19685       12.95637 80.88076 17.90402 54.38106 13.15968 26.49970 
22.22006 
1 1 1 2  12 -10 o 175.5775 6.230797 283.6407       20.02261 240.8828       
40.89252 297.1245       22.96370 159.4462 14.16004 179.5775 6.986851 -20.13127 
15.78996 
1 1 1 2  12 -7  o 271.6759 7.549115 676.4271       37.53666 677.9514       
65.76259 675.6906       45.71532 271.5676 13.23099 271.4308 9.202254 0.1368408 
16.11647 
1 1 1 2  12 -4  o 833.9638 13.69518 6377.530       209.0370 6409.138       
270.0127 6330.247       330.2470 835.4681 17.65818 829.5898 21.75039 5.878296 
28.01590 
1 1 1 2  12 -1  o 193.5031 6.177851 342.8203       21.87931 303.7879       
31.27249 380.2453       30.62181 181.8519 9.428211 203.7535 8.211405 -21.90164 
12.50273 
1 1 1 2  12 2   o 753.4544 14.70053 5207.897       202.7209 5115.792       
287.4315 5299.059       285.9554 745.7974 21.05742 759.1240 20.58151 -13.32654 
29.44509 
1 1 1 2  12 5   o 532.5535 15.14560 2602.917       147.6244 2595.706       
207.5046 2610.307       210.0637 531.0593 21.34894 532.5215 21.55289 -1.462219 
30.33651 
1 1 1 2  12 8   o 270.5437 8.211071 671.5634       40.65796 679.9742       
48.78450 652.4351       73.57035 272.0824 9.796545 265.3995 15.20927 6.682953 
18.09127 
1 1 1 2  12 11  o 79.75563 7.958551 59.91125       11.46213 58.70059       
12.34803 67.45184       30.81688 78.71646 8.717196 79.14017 20.94786 
-0.4237061     22.68925 
1 1 1 2  12 14  o 23.78319 9.753964 3.931241       6.785761 2.731601       
6.920274 33.89324       34.58464 22.87869 9.652074 42.43853 19.49361 -19.55984 
21.75232 
1 1 1 2  12 17  o 12.39841 6.276618 -3.371018      7.078384 -5.319443      
7.142604 103.5227       52.90429 12.04788 6.120716 14.72733 7.669144 -2.679445 
9.812183 
1 1 1 2  13 -17 o 13.29946 6.805086 5.488972       10.22118 0.000000       
0.000000 5.488972       10.22118 ?        ?        13.29946 6.805086 0.000000 
6.805086 
1 1 1 2  13 -14 o 76.14086 10.49130 66.23152       14.23202 47.07509       
32.03212 70.94325       15.88615 43.64888 19.52757 77.21050 11.60039 -33.56163 
22.71333 
1 1 1 2  13 -11 o 25.11382 10.04028 3.211099       6.982062 28.50380       
14.93503 -3.862658      7.898301 52.95641 14.82325 21.15050 9.559187 31.80591 
17.63822 
1 1 1 2  13 -8  o 369.7758 8.338644 1255.211       56.43420 1316.692       
110.5819 1233.559       65.62318 377.1387 16.02044 366.3564 9.786898 10.78229 
18.77333 
1 1 1 2  13 -5  o 188.7601 5.461820 326.2054       18.86930 288.3650       
24.00494 387.3948       30.52538 177.4418 7.391566 205.6485 8.110117 -28.20673 
10.97311 
1 1 1 2  13 -2  o 534.4650 10.82781 2616.956       105.9177 2649.658       
151.1871 2585.434       148.4313 537.4935 15.36856 530.9466 15.27447 6.546875 
21.66800 
1 1 1 2  13 1   o 589.7955 11.89487 3187.571       128.4013 3236.378       
182.7205 3139.955       180.4740 593.8998 16.80992 584.9814 16.85638 8.918396 
23.80569 
1 1 1 2  13 4   o 566.5479 11.41886 2941.671       118.4044 2978.698       
168.4869 2905.543       166.4302 569.6802 16.15945 562.6411 16.16189 7.039124 
22.85464 
1 1 1 2  13 7   o 197.4350 6.221380 357.1322       22.48118 378.7529       
32.72332 337.8061       30.93812 203.2060 8.798576 191.9072 8.808345 11.29886 
12.44998 
1 1 1 2  13 10  o 174.2208 7.490347 280.6413       23.88418 286.1497       
27.73870 264.8494       46.96672 175.6280 8.629464 165.7733 15.66555 9.854721 
17.88511 
1 1 1 2  13 13  o 37.91973 10.33305 15.06121       7.366932 14.16353       
7.590325 29.64159       30.59044 36.74437 10.66123 49.16943 20.48772 -12.42507 
23.09563 
1 1 1 2  13 16  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  14 -15 o 22.91573 11.78718 -18.09999      36.65589 0.000000       
0.000000 -18.09999      36.65589 ?        ?        22.91573 11.78718 0.000000 
11.78718 
1 1 1 2  14 -12 o 27.73181 10.10473 6.405959       6.655274 7.537416       
16.85894 6.197085       7.243574 36.81057 15.26296 28.02975 10.48295 8.780821 
18.51622 
1 1 1 2  14 -9  o 169.1702 5.976431 262.9630       18.50437 271.3438       
35.96407 259.9455       21.58004 170.5148 11.59271 168.0677 7.015512 2.447052 
13.55022 
1 1 1 2  14 -6  o 25.12984 9.914607 3.167400       6.724286 -3.068278      
8.944728 11.27132       10.19701 23.63885 10.46210 36.70186 12.58796 -13.06301 
16.36803 
1 1 1 2  14 -3  o 390.7570 7.597864 1398.192       54.33839 1352.657       
70.04464 1467.014       86.11223 384.2542 9.959737 400.0818 11.76001 -15.82764 
15.41084 
1 1 1 2  14 0   o 919.4609 20.03393 7763.916       337.1381 7819.057       
415.0590 7656.983       577.9961 921.8945 24.59916 909.8986 34.70752 11.99591 
42.54092 
1 1 1 2  14 3   o 781.0269 15.09116 5596.205       215.7232 5545.056       
306.2419 5646.583       303.9286 776.4453 21.54991 783.5865 21.19221 -7.141235 
30.22430 
1 1 1 2  14 6   o 213.0545 9.160528 416.2468       35.72067 412.3633       
55.15507 419.0526       46.88085 211.2636 14.34943 213.2742 12.05957 -2.010559 
18.74405 
1 1 1 2  14 9   o 196.8887 7.650290 357.1199       27.56811 341.1771       
32.69574 396.3309       51.27571 192.1396 9.297494 205.4847 13.71276 -13.34518 
16.56754 
1 1 1 2  14 12  o 49.98238 8.218660 24.33965       7.257026 27.60426       
7.506517 -22.33747      28.38407 53.40410 7.919909 34.76668 16.50508 18.63742 
18.30690 
1 1 1 2  14 15  o 13.54798 6.017973 0.1228901      2.985897 0.1631406      
2.994608 -6.765339      39.17501 13.60611 6.036077 23.62029 12.15157 -10.01418 
13.56816 
1 1 1 2  15 -16 o 15.33170 7.650790 -2.214794      8.726242 -6.503940      
33.17142 -1.895903      9.044818 17.24324 8.951570 15.51499 7.749549 1.728254 
11.84002 
1 1 1 2  15 -13 o 32.88442 10.71484 11.60922       7.402104 -11.53906      
20.47722 15.08860       7.938936 29.03382 13.84977 36.97772 10.95300 -7.943907 
17.65742 
1 1 1 2  15 -10 o 75.27531 6.841431 52.92340       9.322659 74.52305       
18.36361 45.42363       10.82078 87.94969 11.69835 69.23216 8.734050 18.71753 
14.59914 
1 1 1 2  15 -7  o 433.7755 10.84183 1730.414       86.07479 1872.083       
143.8293 1651.365       107.4378 449.4167 17.48597 423.0889 13.87449 26.32782 
22.32175 
1 1 1 2  15 -4  o 891.6826 28.30116 7372.715       461.8734 7294.399       
652.5477 7451.338       653.8293 880.9224 40.47307 890.5565 40.11387 -9.634033 
56.98414 
1 1 1 2  15 -1  o 463.5620 9.622405 1968.413       81.63941 1957.687       
116.7307 1978.682       114.2213 462.0600 13.80316 464.5555 13.43387 -2.495544 
19.26126 
1 1 1 2  15 2   o 931.0264 17.60592 7960.722       300.0055 7932.664       
425.8024 7988.381       422.7577 927.6854 25.07835 931.0090 24.81014 -3.323608 
35.27700 
1 1 1 2  15 5   o 338.8633 9.425651 1052.811       58.45804 981.8167       
107.4185 1082.684       69.67998 325.9219 18.07855 343.5128 11.08298 -17.59088 
21.20534 
1 1 1 2  15 8   o 20.79292 8.789131 0.2588998      5.756071 -14.94181      
10.13114 7.504657       6.994686 19.87788 9.551383 30.07049 10.41922 -10.19261 
14.13468 
1 1 1 2  15 11  o 36.75956 11.83344 12.89852       9.045255 9.284725       
9.641745 39.42391       26.12192 33.42057 12.16471 60.73008 20.14508 -27.30951 
23.53305 
1 1 1 2  15 14  o 46.40550 9.903138 26.25706       8.154857 28.32600       
8.390650 -9.009931      34.64226 48.37227 9.812968 28.26147 14.25656 20.11079 
17.30733 
1 1 1 2  15 17  o 11.33623 5.901206 18.19920       21.56991 32.62459       
23.68026 -52.08376      52.26943 11.50913 5.992327 ?        ?        0.000000 
5.992327 
1 1 1 2  16 -17 o 9.863245 5.092317 -2.276073      7.997385 0.000000       
0.000000 -2.276073      7.997385 ?        ?        9.863245 5.092317 0.000000 
5.092317 
1 1 1 2  16 -14 o 45.22818 16.06611 42.93136       16.70034 0.000000       
0.000000 42.93136       16.70034 ?        ?        45.22818 16.06611 0.000000 
16.06611 
1 1 1 2  16 -11 o 95.15188 6.334919 84.71486       10.96926 105.0261       
23.08520 78.79160       12.46653 102.9434 12.50964 91.33707 7.524402 11.60636 
14.59821 
1 1 1 2  16 -8  o 396.8726 8.789121 1453.524       63.84177 1425.507       
124.1767 1463.590       74.43212 388.2719 17.47414 397.6573 10.22688 -9.385437 
20.24684 
1 1 1 2  16 -5  o 181.1577 6.116673 300.6078       20.28058 362.3289       
26.81682 218.1430       30.99740 198.8456 7.368566 153.7610 11.08907 45.08458 
13.31402 
1 1 1 2  16 -2  o 186.6321 6.439750 318.9386       21.99702 315.3470       
31.81224 322.2292       30.44946 185.2782 9.412186 187.5429 8.870961 -2.264709 
12.93380 
1 1 1 2  16 1   o 908.6976 24.91605 7617.653       414.3879 7562.544       
592.5936 7670.387       579.6855 901.5093 35.91521 908.3463 34.86845 -6.836975 
50.05708 
1 1 1 2  16 4   o 96.81882 6.949027 86.30622       12.23190 98.03107       
18.28983 76.81851       16.45268 102.9355 9.827541 90.97864 10.04843 11.95686 
14.05530 
1 1 1 2  16 7   o 199.6033 9.169947 366.3468       33.49986 349.5481       
53.66477 377.0725       42.88091 193.5788 15.27089 201.8795 11.65506 -8.300766 
19.21042 
1 1 1 2  16 10  o 45.43853 11.81507 20.36889       9.917687 26.19998       
10.89778 -7.744861      23.92889 51.51882 11.80985 37.25029 16.75510 14.26854 
20.49892 
1 1 1 2  16 13  o 37.00530 12.35301 16.44110       9.816892 19.39921       
10.30290 -12.71282      32.34455 39.83610 12.60894 32.82253 16.06481 7.013569 
20.42213 
1 1 1 2  16 16  o 15.87004 8.196799 2.518230       21.16087 13.97896       
24.10662 -35.96718      44.17517 16.36531 8.470838 15.52628 8.084447 0.8390312 
11.70954 
1 1 1 2  17 -15 o 20.21555 9.276946 4.669353       7.807252 -2.987784      
25.44578 5.465090       8.202896 21.22908 10.85243 20.72173 9.509184 0.5073471 
14.42913 
1 1 1 2  17 -12 o 21.50249 10.11174 -8.278784      10.19358 0.000000       
0.000000 -8.278784      10.19358 ?        ?        21.50249 10.11174 0.000000 
10.11174 
1 1 1 2  17 -9  o 92.11657 10.34789 80.37695       17.14425 0.000000       
0.000000 80.37695       17.14425 ?        ?        92.11657 10.34789 0.000000 
10.34789 
1 1 1 2  17 -6  o 306.5226 7.413174 862.0783       41.58867 886.3565       
56.06338 832.3702       62.01670 310.4943 9.865458 300.6770 11.26938 9.817261 
14.97752 
1 1 1 2  17 -3  o 621.6548 13.93814 3549.965       158.5851 3619.168       
193.9374 3410.311       275.5001 627.1279 16.89651 606.8203 24.80580 20.30756 
30.01366 
1 1 1 2  17 0   o 473.4542 9.900742 2054.427       85.79345 2064.542       
123.0523 2044.860       119.6786 474.2422 14.17689 472.0092 13.85344 2.232971 
19.82175 
1 1 1 2  17 3   o 151.4771 6.571494 210.1545       18.21878 222.5954       
26.76994 199.4204       24.86580 155.5411 9.448339 147.2057 9.276767 8.335388 
13.24120 
1 1 1 2  17 6   o 275.3227 7.398576 695.5065       37.28194 673.2348       
54.19832 715.5105       51.36496 270.4574 10.94910 278.9440 10.06101 -8.486542 
14.86966 
1 1 1 2  17 9   o 101.5353 6.477295 95.57825       11.97425 84.86328       
18.89783 102.7660       15.47790 94.43250 11.14912 104.9204 8.123474 -10.48792 
13.79470 
1 1 1 2  17 12  o 28.77773 9.626969 8.085711       5.962340 9.616409       
6.118374 -20.78190      26.57030 30.85082 9.711186 32.06597 15.42308 -1.215147 
18.22577 
1 1 1 2  17 15  o 24.94131 12.33186 26.30889       20.70353 2.747258       
24.00728 94.68018       40.89567 21.64197 11.01694 26.34174 13.48864 -4.699762 
17.41598 
1 1 1 2  18 -16 o 16.97947 8.301921 19.66144       8.571654 54.17571       
31.54325 16.90955       8.906818 13.93407 7.252643 15.89265 7.897793 -1.958574 
10.72268 
1 1 1 2  18 -13 o 58.80741 8.523765 37.71362       8.906852 42.56723       
21.36081 36.69215       9.799384 45.64269 17.77016 56.58528 9.818092 -10.94259 
20.30206 
1 1 1 2  18 -10 o 90.10841 6.307098 75.74419       10.33609 91.99824       
20.05679 69.86653       12.06099 97.35772 11.47648 86.10799 7.735519 11.24973 
13.84008 
1 1 1 2  18 -7  o 242.4758 7.908916 542.0654       35.09892 552.6537       
55.82378 535.1431       45.13683 243.1462 12.58733 240.3134 10.26230 2.832825 
16.24055 
1 1 1 2  18 -4  o 184.4390 6.529488 311.7139       22.04145 300.7270       
26.67046 335.3857       39.14796 181.0976 8.046547 190.7369 11.26411 -9.639328 
13.84295 
1 1 1 2  18 -1  o 176.6505 6.519621 285.7980       21.07878 287.2059       
30.43732 284.5005       29.21975 176.7557 9.442768 175.9468 9.104924 0.8088989 
13.11737 
1 1 1 2  18 2   o 214.3000 6.960464 420.6892       27.30038 438.8104       
39.74575 404.5033       37.56373 218.7526 9.927253 210.0340 9.771713 8.718582 
13.92971 
1 1 1 2  18 5   o 239.3483 7.105501 525.4214       31.12673 481.6120       
45.18385 564.9904       42.94140 228.8203 10.78898 247.9839 9.461159 -19.16359 
14.34976 
1 1 1 2  18 8   o 70.03210 7.583371 45.84164       9.564774 48.44941       
15.05508 44.07667       12.38559 70.97366 12.01881 68.06794 10.26048 2.905724 
15.80283 
1 1 1 2  18 11  o 153.3218 8.955131 226.9048       25.02025 237.4384       
29.69150 201.1034       46.46936 155.3566 10.50396 131.9921 19.85035 23.36455 
22.45818 
1 1 1 2  18 14  o 33.89671 15.33531 31.26499       20.38604 43.58370       
23.57238 -5.285788      40.60403 36.33217 16.45889 27.25702 13.91554 9.075148 
21.55312 
1 1 1 2  19 -14 o 21.30022 9.077656 4.360856       6.226060 5.729405       
19.70370 4.209054       6.562283 25.39881 12.45372 21.34741 9.212177 4.051395 
15.49062 
1 1 1 2  19 -11 o 29.72542 10.19675 8.355182       6.691039 4.345252       
13.73624 9.602621       7.661423 31.90873 13.53750 31.66119 10.90824 0.2475433 
17.38544 
1 1 1 2  19 -8  o 257.9256 8.184753 616.4411       38.63745 625.2113       
61.88667 610.8389       49.46138 256.9055 13.20646 255.6939 10.56909 1.211578 
16.91497 
1 1 1 2  19 -5  o 256.7169 6.757805 604.9910       31.75182 598.6157       
42.24882 613.2656       48.13190 255.0441 9.050881 257.9520 10.19496 -2.907913 
13.63289 
1 1 1 2  19 -2  o 343.5499 8.424922 1082.242       52.97416 1103.851       
76.45679 1062.289       73.46621 346.6016 12.05250 340.0421 11.80447 6.559509 
16.87034 
1 1 1 2  19 1   o 502.1993 10.57716 2314.389       97.21957 2321.833       
139.5874 2307.375       135.4830 502.2683 15.18455 500.7767 14.78196 1.491608 
21.19144 
1 1 1 2  19 4   o 67.99902 11.32278 43.69097       13.59618 58.37774       
18.73582 27.35315       19.76090 78.44537 13.53887 54.80989 17.47448 23.63547 
22.10562 
1 1 1 2  19 7   f 41.38973 10.64903 16.52751       8.113532 12.24002       
13.15917 19.15706       10.30550 39.28016 14.22458 44.57772 12.25214 -5.297565 
18.77375 
1 1 1 2  19 10  o 143.8571 7.130923 193.6649       18.77524 213.7731       
34.44865 185.1678       22.39354 147.0289 12.93309 139.6103 8.809061 7.418594 
15.64814 
1 1 1 2  19 13  o 39.62183 17.02847 32.91128       22.24275 32.91128       
22.24275 0.000000       0.000000 39.62183 17.02847 ?        ?        0.000000 
17.02847 
1 1 1 2  19 16  o 11.80502 6.142606 -11.56231      21.04454 -11.56231      
21.04454 0.000000       0.000000 11.80502 6.142606 ?        ?        0.000000 
6.142606 
1 1 1 2  20 -15 o 18.53308 8.729387 10.33341       7.652241 38.20421       
24.57157 7.339997       8.052700 17.82567 9.191730 17.13059 8.300824 0.6950741 
12.38513 
1 1 1 2  20 -12 o 17.37006 8.115145 -4.279977      6.385918 8.782706       
14.56367 -7.389329      7.105416 31.76546 13.71577 16.94452 8.103782 14.82094 
15.93090 
1 1 1 2  20 -9  o 23.23126 9.816542 0.7173600      7.176602 2.403868       
9.842404 -1.197178      10.48670 28.04401 11.64783 26.45548 11.52975 1.588531 
16.38924 
1 1 1 2  20 -6  f 248.3786 7.383227 568.2955       33.56363 580.8490       
40.76456 541.8739       59.13989 250.7381 8.882886 240.3369 13.49938 10.40115 
16.15979 
1 1 1 2  20 -3  o 171.7334 6.044660 270.4196       18.99919 270.7318       
24.73725 269.9705       29.66761 171.7158 7.871050 171.0830 9.512309 0.6327972 
12.34656 
1 1 1 2  20 0   o 262.6184 7.428104 632.4238       35.70357 639.0551       
51.80537 626.4246       49.27458 263.7017 10.73380 261.1253 10.31016 2.576385 
14.88334 
1 1 1 2  20 3   o 232.8272 7.248592 497.4709       30.88842 525.1985       
45.21456 473.2062       42.29691 238.8806 10.34163 226.7671 10.19108 12.11343 
14.51921 
1 1 1 2  20 6   o 143.4283 10.20875 191.5626       26.62389 190.0037       
47.21599 192.2894       32.23776 139.9880 18.91265 143.1101 12.43147 -3.122086 
22.63250 
1 1 1 2  20 9   o 35.78138 10.45928 12.39128       7.281300 30.09411       
13.60575 5.286340       8.619488 54.66924 13.64185 28.98059 11.28675 25.68865 
17.70567 
1 1 1 2  20 12  o 23.69878 11.45800 -13.22314      15.13108 -2.743354      
17.74538 -41.13908      28.96245 28.62929 13.42409 27.16944 13.61442 1.459845 
19.11959 
1 1 1 2  20 15  o 16.63436 8.562212 10.50081       19.83506 16.56918       
22.39984 -11.53951      42.68920 16.88093 8.707829 16.07790 8.368979 0.8030281 
12.07750 
1 1 1 2  21 -13 o 20.33951 8.975710 1.593042       6.536918 -3.911253      
16.22253 2.660029       7.142450 24.51291 11.85462 21.64763 9.472606 2.865278 
15.17439 
1 1 1 2  21 -10 o 65.88418 14.59621 47.36207       17.13733 47.36207       
17.13733 0.000000       0.000000 65.88418 14.59621 ?        ?        0.000000 
14.59621 
1 1 1 2  21 -7  o 77.75121 8.237534 56.59557       11.54376 73.96523       
16.61881 40.40086       16.04689 88.46032 10.46759 64.15122 14.05559 24.30910 
17.52512 
1 1 1 2  21 -4  o 106.5377 7.518250 104.9194       14.56572 99.22800       
21.69926 109.5869       19.65081 102.8399 11.73889 108.4844 10.00992 -5.644501 
15.42725 
1 1 1 2  21 -1  o 140.1226 6.835076 180.1790       17.52912 174.4086       
25.23822 185.5569       24.36468 137.2677 10.11705 141.7093 9.448236 -4.441666 
13.84283 
1 1 1 2  21 2   o 158.9352 6.928391 231.8983       20.15398 245.8075       
29.59579 219.8708       27.52122 163.0578 9.964821 154.2088 9.801915 8.848969 
13.97767 
1 1 1 2  21 5   f 147.8661 6.798078 201.0817       18.39768 201.8613       
27.28064 200.4314       24.91632 147.3614 10.17729 147.0228 9.307596 0.3385162 
13.79161 
1 1 1 2  21 8   o 28.62196 10.55079 6.220494       7.285954 14.64912       
12.55989 1.945606       8.944786 40.50008 13.96593 26.72282 11.10195 13.77727 
17.84098 
1 1 1 2  21 11  o 27.17185 9.200192 7.312758       5.446069 4.698295       
18.29432 7.566982       5.704710 33.37581 14.85701 27.61604 9.415803 5.759775 
17.58944 
1 1 1 2  21 14  o 21.35713 10.73807 7.544195       18.78889 10.66720       
21.28658 -3.470092      39.97587 21.75201 10.99697 21.11909 10.92752 0.6329212 
15.50303 
1 1 1 2  22 -14 o 14.10471 6.959866 -4.651998      6.480870 -6.883221      
18.74660 -4.349137      6.906727 17.84541 9.137557 14.53737 7.175512 3.308040 
11.61821 
1 1 1 2  22 -11 o 15.59284 7.624372 -11.96228      7.232634 -18.98695      
10.85116 -6.346648      9.702018 18.40461 9.067060 21.26159 9.955547 -2.856981 
13.46568 
1 1 1 2  22 -8  o 148.9192 7.397335 206.6343       20.16203 212.5452       
30.57008 202.0837       26.82284 148.9003 11.30172 145.8322 10.11192 3.068054 
15.16509 
1 1 1 2  22 -5  o 116.1276 9.516461 125.5814       20.04878 124.1832       
23.18667 129.7237       39.91053 115.1065 11.14561 114.9796 19.67240 0.1268845 
22.61035 
1 1 1 2  22 -2  o 106.7012 9.523917 105.7685       18.40365 111.1354       
21.59915 91.54832       35.15817 109.1390 10.96117 96.68189 20.50456 12.45715 
23.25047 
1 1 1 2  22 1   o 118.8998 8.731258 130.8159       18.86768 153.0509       
25.96735 105.9491       27.46113 128.2389 11.17537 105.8007 14.56779 22.43826 
18.36054 
1 1 1 2  22 4   o 268.6185 7.813633 664.3832       38.41469 707.7239       
56.38974 626.8519       52.47447 276.3665 11.14824 260.1338 11.02156 16.23273 
15.67667 
1 1 1 2  22 7   f 57.17493 10.20171 31.45245       10.28390 47.12159       
16.07007 20.58509       13.38311 69.43208 13.12682 46.31084 14.32770 23.12124 
19.43184 
1 1 1 2  22 10  o 78.79013 8.583076 61.41774       12.17699 87.43613       
23.38706 51.74073       14.26283 88.03586 15.05573 70.25127 11.49018 17.78458 
18.93936 
1 1 1 2  22 13  o 27.97016 13.31310 14.13766       18.70402 17.92746       
21.79435 3.544111       36.43821 28.72891 13.85581 26.94604 13.70291 1.782864 
19.48726 
1 1 1 2  23 -12 o 21.75549 10.06725 -1.761983      9.470256 -4.811987      
14.79693 0.3541754      12.32524 24.57615 11.73714 24.88641 11.50510 
-0.3102570     16.43557 
1 1 1 2  23 -9  o 131.1604 7.751590 164.9712       18.52543 175.4921       
28.09810 156.8811       24.63918 131.4527 11.80466 125.1940 10.86072 6.258659 
16.04074 
1 1 1 2  23 -6  o 125.2093 6.024826 144.4872       13.80668 151.8564       
17.52275 132.4214       22.42196 127.8977 7.518748 118.6055 10.43528 9.292183 
12.86182 
1 1 1 2  23 -3  o 222.7613 6.627281 456.1143       27.01989 480.6391       
35.43830 422.0615       41.75867 228.3518 8.479301 213.2643 10.73276 15.08752 
13.67811 
1 1 1 2  23 0   o 122.4075 7.469483 138.2596       16.65419 132.9476       
25.27356 142.3364       22.14121 119.2972 11.72672 123.8345 9.850453 -4.537239 
15.31494 
1 1 1 2  23 3   o 372.4261 9.001491 1279.636       61.35683 1214.083       
89.17246 1338.575       84.55489 360.9427 13.49845 379.6374 12.16918 -18.69467 
18.17408 
1 1 1 2  23 6   o 145.1929 7.120417 194.8329       18.92166 188.7805       
28.11440 199.8445       25.58291 141.5867 10.93391 146.1592 9.617180 -4.572495 
14.56161 
1 1 1 2  23 9   o 24.01175 10.14847 1.459898       7.672716 -4.580245      
15.79322 3.325953       8.778277 29.59645 13.43309 26.78230 11.05171 2.814150 
17.39506 
1 1 1 2  23 12  o 36.05370 15.20169 21.66566       17.15014 33.18102       
19.86345 -12.05925      33.99316 40.98712 16.73484 29.92032 14.95663 11.06680 
22.44450 
1 1 1 2  24 -13 o 21.32383 10.40600 7.004014       13.27965 0.000000       
0.000000 7.004014       13.27965 ?        ?        21.32383 10.40600 0.000000 
10.40600 
1 1 1 2  24 -10 o 24.29356 11.26314 -6.164085      11.93687 0.000000       
0.000000 -6.164085      11.93687 ?        ?        24.29356 11.26314 0.000000 
11.26314 
1 1 1 2  24 -7  o 45.84120 9.368867 20.56007       7.595102 20.92206       
9.324615 19.84649       13.09200 45.82072 11.21073 44.79931 14.21712 1.021416 
18.10544 
1 1 1 2  24 -4  o 187.6192 6.343896 324.0334       21.78420 342.0208       
28.13734 297.1196       34.41808 192.4256 7.989356 178.4284 10.58671 13.99719 
13.26304 
1 1 1 2  24 -1  o 98.20677 8.069840 89.42420       14.37661 81.66038       
21.39681 95.81389       19.41112 92.83775 12.94481 101.2109 10.63808 -8.373192 
16.75520 
1 1 1 2  24 2   o 179.5448 7.564185 296.8267       24.85668 288.5251       
39.42209 302.3051       32.02490 175.7120 12.33648 180.5782 9.725636 -4.866180 
15.70913 
1 1 1 2  24 5   o 231.7660 8.151937 497.7363       34.57952 578.7262       
57.24385 451.2021       43.39101 247.4475 12.68233 219.6423 10.79382 27.80518 
16.65377 
1 1 1 2  24 8   o 32.24186 13.32442 5.133957       12.78735 0.000000       
0.000000 5.133957       12.78735 ?        ?        32.24186 13.32442 0.000000 
13.32442 
1 1 1 2  24 11  o 11.66033 5.696573 -6.862437      4.011456 -13.13869      
17.04800 -6.494567      4.127344 25.30555 12.21730 12.08830 5.877172 13.21725 
13.55742 
1 1 1 2  25 -11 o 26.62454 11.40380 5.745639       9.915109 -0.9586979     
14.16654 12.18332       13.88195 25.87781 12.08891 31.81197 13.55608 -5.934156 
18.16339 
1 1 1 2  25 -8  o 52.74410 9.042592 27.49586       8.415045 33.15308       
10.22071 15.59080       14.82673 57.56210 10.06809 40.54624 15.03054 17.01586 
18.09098 
1 1 1 2  25 -5  o 79.82628 6.905525 59.46228       9.989698 77.00380       
12.36263 26.45846       16.95741 90.76895 7.509010 51.86983 16.14115 38.89912 
17.80231 
1 1 1 2  25 -2  o 98.15930 11.62214 91.00484       20.47436 91.00484       
20.47436 0.000000       0.000000 98.15930 11.62214 ?        ?        0.000000 
11.62214 
1 1 1 2  25 1   o 70.97292 9.541552 47.43741       12.08026 55.63050       
17.93307 40.63095       16.34524 76.05885 13.37042 64.60254 14.21021 11.45631 
19.51149 
1 1 1 2  25 4   o 117.8987 7.980039 129.3537       17.11817 137.2353       
27.10602 124.1249       22.07788 120.0423 12.52169 114.7428 10.63378 5.299431 
16.42772 
1 1 1 2  25 7   o 26.94533 11.52900 0.8582412      10.11474 20.70241       
17.52465 -9.054648      12.38606 45.99979 16.44526 24.61593 11.43364 21.38386 
20.02935 
1 1 1 2  25 10  o 19.15216 8.983316 -6.101561      7.958035 -31.95772      
17.50938 0.6301658      8.934124 22.38905 11.11712 24.16736 10.58425 -1.778311 
15.34981 
1 1 1 2  26 -9  o 85.78114 8.850324 73.39009       13.69539 73.21301       
20.08633 73.54395       18.72199 80.97161 14.06403 82.37191 12.83669 -1.400299 
19.04147 
1 1 1 2  26 -6  o 92.21165 6.695102 79.81178       11.22224 80.03326       
13.75120 79.37013       19.41826 91.74061 8.278950 89.47353 12.17397 2.267082 
14.72231 
1 1 1 2  26 -3  o 155.2035 6.301455 222.4245       17.89990 231.9453       
22.80579 207.1486       28.88748 158.0919 7.881829 148.1724 10.72457 9.919464 
13.30938 
1 1 1 2  26 0   o 59.32814 10.86299 33.82501       11.36087 33.48213       
16.13431 34.16220       15.99992 58.30022 15.02605 58.89327 14.84762 
-0.5930481     21.12425 
1 1 1 2  26 3   o 122.0940 8.115441 139.0380       18.03162 136.0983       
27.75706 141.1844       23.71779 119.0866 12.94352 122.1947 10.71323 -3.108101 
16.80202 
1 1 1 2  26 6   o 109.1469 8.703637 113.4632       17.24228 144.5538       
27.51889 93.36912       22.12331 120.8009 12.63354 96.76997 12.80567 24.03095 
17.98865 
1 1 1 2  26 9   o 42.94757 15.62866 20.84991       15.91321 5.748455       
19.23066 53.65044       28.34165 35.49340 15.53696 60.99990 20.98240 -25.50650 
26.10859 
1 1 1 2  27 -10 o 37.08892 12.87480 18.65036       10.68255 18.26185       
15.33720 19.01643       14.88763 35.34174 14.59797 35.87715 14.54849 
-0.5354042     20.60969 
1 1 1 2  27 -7  o 88.51927 11.48909 78.43465       18.17470 83.81822       
19.95797 52.28354       43.98720 90.99738 12.29845 64.04893 25.32991 26.94845 
28.15771 
1 1 1 2  27 -4  o 39.26513 12.60924 14.74487       10.27491 23.89494       
14.39690 5.245967       14.66876 48.80266 14.81712 34.74805 14.30637 14.05461 
20.59658 
1 1 1 2  27 -1  o 41.40322 13.54465 15.98852       11.82381 22.30539       
13.03281 -13.39803      28.11003 47.68527 14.00870 38.97834 17.77983 8.706928 
22.63551 
1 1 1 2  27 2   o 111.6785 8.295198 116.8856       16.83419 118.7793       
25.41203 115.4047       22.47235 110.8546 12.75766 109.8594 11.33951 0.9951859 
17.06875 
1 1 1 2  27 5   o 120.5452 8.513716 137.5953       18.66276 171.1522       
29.58813 115.4239       24.05041 132.1488 12.37756 108.3645 12.34669 23.78429 
17.48270 
1 1 1 2  27 8   o 24.57149 10.94077 -1.695525      9.928030 6.490345       
17.20165 -5.784321      12.15726 35.37171 15.08200 25.12321 11.54653 10.24849 
18.99445 
1 1 1 2  27 11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  28 -8  o 27.14957 10.62478 5.848608       7.666421 7.422761       
9.104305 2.011918       14.21352 29.62756 11.58283 29.96163 13.22790 
-0.3340702     17.58236 
1 1 1 2  28 -5  o 153.6653 6.528563 220.1350       18.36123 235.9033       
22.96803 192.2140       30.56305 158.1866 7.958578 140.1201 12.03436 18.06648 
14.42791 
1 1 1 2  28 -2  o 79.21960 7.441821 58.92917       10.66350 46.20892       
12.92040 86.10393       18.88474 69.14175 10.54369 94.58257 11.12155 -25.44083 
15.32509 
1 1 1 2  28 1   o 34.44597 12.62083 9.510217       10.40288 15.95907       
14.83408 3.269542       14.59268 42.55535 15.13914 33.69267 14.10405 8.862682 
20.69101 
1 1 1 2  28 4   o 41.75557 13.56493 16.82067       11.86695 0.2294719      
17.67377 30.44126       16.01358 34.67455 15.04041 54.43063 15.38916 -19.75608 
21.51836 
1 1 1 2  28 7   o 28.36507 12.13276 2.047269       11.19574 13.85382       
17.64765 -5.905064      14.48347 40.08595 15.98349 27.70251 12.68425 12.38344 
20.40495 
1 1 1 2  28 10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 2  29 -6  o 91.55194 7.057073 80.00791       11.73378 86.04796       
14.23689 67.21548       20.71914 94.20712 8.343320 78.53545 14.96074 15.67167 
17.12994 
1 1 1 2  29 -3  o 87.40510 7.392492 71.81702       11.71507 61.09391       
14.11718 95.53384       20.99500 79.72111 9.887569 99.02927 11.81699 -19.30816 
15.40796 
1 1 1 2  29 0   o 51.79702 12.70178 26.76148       11.94936 27.04259       
16.42402 26.44533       17.41759 51.94227 15.83833 51.59189 16.40117 0.3503761 
22.80024 
1 1 1 2  29 3   o 28.73752 12.23594 1.071703       11.29307 8.674875       
16.34284 -5.876504      15.62307 38.12931 15.31941 29.93686 13.49513 8.192450 
20.41574 
1 1 1 2  29 6   o 48.42824 15.52288 25.90547       15.57753 13.80945       
19.36662 48.07367       26.21789 40.95426 16.59817 61.99797 20.16368 -21.04370 
26.11653 
1 1 1 2  30 -7  o 23.31528 9.969322 1.883334       7.554275 -5.465643      
8.815420 22.19788       14.65660 20.48695 9.559011 41.99993 15.03691 -21.51298 
17.81806 
1 1 1 2  30 -4  f 33.16924 11.38321 10.29579       8.339179 5.428967       
9.757686 23.48008       16.06026 29.69840 11.87071 47.28474 15.80011 -17.58635 
19.76252 
1 1 1 2  30 -1  o 37.36330 13.74133 11.67688       12.34859 15.05777       
13.42687 -6.872479      31.45026 40.73977 14.41278 42.25905 19.08947 -1.519283 
23.91936 
1 1 1 2  30 2   o 31.77113 13.03173 4.598867       12.11471 10.41805       
15.25916 -5.323309      19.92522 38.22830 14.98148 34.07235 15.31090 4.155956 
21.42121 
1 1 1 2  30 5   o 67.99684 13.85595 49.81464       16.65857 42.69151       
21.31836 60.98483       26.69615 59.79852 18.00250 69.84468 19.91278 -10.04616 
26.84415 
1 1 1 2  31 -5  o 28.05338 11.09302 5.901389       8.435389 1.524523       
9.782781 18.58885       16.65590 26.04718 11.24401 41.32619 15.79622 -15.27901 
19.38939 
1 1 1 2  31 -2  o 32.86572 12.91586 7.729687       11.36966 -4.011562      
15.30123 22.20425       16.98916 29.73408 13.38404 46.38892 16.22883 -16.65484 
21.03586 
1 1 1 2  31 1   o 47.56590 13.69831 23.59564       12.57291 4.735558       
16.99099 46.42112       18.69205 35.56210 15.07004 65.62219 15.76103 -30.06010 
21.80633 
1 1 1 2  31 4   o 58.82855 21.00832 45.77506       28.59142 0.000000       
0.000000 45.77506       28.59142 ?        ?        58.82855 21.00832 0.000000 
21.00832 
1 1 1 2  32 -3  o 39.33435 18.65934 -11.10874      36.14266 0.000000       
0.000000 -11.10874      36.14266 ?        ?        39.33435 18.65934 0.000000 
18.65934 
1 1 1 2  32 0   o 52.15702 14.36566 29.81759       14.15012 32.99176       
15.64612 15.55964       33.16047 54.43997 15.14854 46.90883 20.47153 7.531136 
25.46687 
1 1 1 2  32 3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  1  -19 o ?        ?        -23.45162      27.69608 0.000000       
0.000000 -23.45162      27.69608 ?        ?        ?        ?        0.000000 
?        
1 1 1 3  1  -16 o 32.16062 15.71441 46.40836       30.56337 0.000000       
0.000000 46.40836       30.56337 ?        ?        32.16062 15.71441 0.000000 
15.71441 
1 1 1 3  1  -13 o 44.07176 16.20309 17.75023       17.16739 0.000000       
0.000000 17.75023       17.16739 ?        ?        44.07176 16.20309 0.000000 
16.20309 
1 1 1 3  1  -10 o 241.7072 11.07487 537.5557       48.99327 0.000000       
0.000000 537.5557       48.99327 ?        ?        241.7072 11.07487 0.000000 
11.07487 
1 1 1 3  1  -7  o 115.0383 8.195086 122.0069       17.14179 110.4972       
32.81070 126.3279       20.10359 108.0262 17.16954 116.9243 9.475713 -8.898117 
19.61077 
1 1 1 3  1  -4  o 544.1809 12.92498 2713.078       128.7306 2665.953       
222.8158 2736.689       157.7159 538.8005 22.59486 546.3908 15.77116 -7.590271 
27.55462 
1 1 1 3  1  -1  f 342.1766 10.78852 1072.104       67.56480 1092.493       
95.70228 1051.843       95.40057 345.3156 15.14250 338.8240 15.38397 6.491577 
21.58615 
1 1 1 3  1  2   o 1772.873 32.42603 28925.38       1052.155 28867.85       
1487.881 28982.93       1488.063 1766.082 46.03085 1769.637 45.94400 -3.554199 
65.03606 
1 1 1 3  1  5   o 196.4234 8.570836 353.3400       30.81236 318.6733       
42.07756 393.4227       45.24517 186.0481 12.42862 206.8433 12.00311 -20.79521 
17.27847 
1 1 1 3  1  8   o 518.8164 15.70677 2477.038       149.1451 2501.500       
204.7103 2449.363       217.7380 520.1061 21.50500 514.2371 23.13462 5.869080 
31.58600 
1 1 1 3  1  11  o 293.0277 12.38201 795.3517       66.40614 795.3517       
66.40614 0.000000       0.000000 293.0277 12.38201 ?        ?        0.000000 
12.38201 
1 1 1 3  1  14  o 29.11351 13.41466 -6.156989      16.55237 -6.156989      
16.55237 0.000000       0.000000 29.11351 13.41466 ?        ?        0.000000 
13.41466 
1 1 1 3  1  17  o 17.44562 9.074457 32.74382       43.44874 32.74382       
43.44874 0.000000       0.000000 17.44562 9.074457 ?        ?        0.000000 
9.074457 
1 1 1 3  1  20  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  2  -17 o 16.38435 8.438184 -1.704861      19.69265 0.000000       
0.000000 -1.704861      19.69265 ?        ?        16.38435 8.438184 0.000000 
8.438184 
1 1 1 3  2  -14 o 61.68433 22.30395 55.87849       32.33511 0.000000       
0.000000 55.87849       32.33511 ?        ?        61.68433 22.30395 0.000000 
22.30395 
1 1 1 3  2  -11 o 114.3777 11.07002 122.0158       22.88393 0.000000       
0.000000 122.0158       22.88393 ?        ?        114.3777 11.07002 0.000000 
11.07002 
1 1 1 3  2  -8  o 250.0262 8.875189 573.0226       40.61360 559.2855       
78.43649 578.0547       47.47308 245.8040 17.55033 251.0474 10.33197 -5.243469 
20.36575 
1 1 1 3  2  -5  o 478.4941 11.72521 2098.563       102.6847 2000.058       
182.3843 2144.279       124.2481 466.2699 21.37183 483.5113 14.04025 -17.24136 
25.57115 
1 1 1 3  2  -2  o 398.4246 12.23412 1453.864       89.21284 1448.188       
126.6643 1459.452       125.6735 397.4804 17.41126 399.0309 17.20794 -1.550446 
24.47989 
1 1 1 3  2  1   o 400.9959 8.335625 1472.020       61.17677 1394.091       
86.45624 1550.169       86.57793 390.1597 12.10725 411.4362 11.49731 -21.27652 
16.69651 
1 1 1 3  2  4   f 387.5217 11.76364 1375.639       83.43461 1364.385       
117.2163 1387.197       118.7882 385.7423 16.60283 388.9497 16.68673 -3.207428 
23.53935 
1 1 1 3  2  7   o 634.7332 18.02259 3726.702       209.3711 3796.952       
293.0773 3653.482       299.2089 637.4868 25.11902 624.7811 26.16605 12.70575 
36.27158 
1 1 1 3  2  10  o 179.3443 10.43502 296.8069       34.10421 288.8653       
43.11682 310.0791       55.73932 176.4327 13.45381 182.1270 16.91482 -5.694244 
21.61287 
1 1 1 3  2  13  o 97.07922 16.75794 99.87897       28.69906 99.87897       
28.69906 0.000000       0.000000 97.07922 16.75794 ?        ?        0.000000 
16.75794 
1 1 1 3  2  16  o 27.24844 13.14319 13.74765       19.62256 13.74765       
19.62256 0.000000       0.000000 27.24844 13.14319 ?        ?        0.000000 
13.14319 
1 1 1 3  2  19  o 8.001391 4.160858 39.18113       23.84312 39.18113       
23.84312 0.000000       0.000000 8.001391 4.160858 ?        ?        0.000000 
4.160858 
1 1 1 3  3  -18 o 11.64451 6.059715 -33.72722      20.87665 0.000000       
0.000000 -33.72722      20.87665 ?        ?        11.64451 6.059715 0.000000 
6.059715 
1 1 1 3  3  -15 o 43.10515 16.38714 28.13993       17.86470 0.000000       
0.000000 28.13993       17.86470 ?        ?        43.10515 16.38714 0.000000 
16.38714 
1 1 1 3  3  -12 o 184.7440 10.71110 320.0785       36.06158 0.000000       
0.000000 320.0785       36.06158 ?        ?        184.7440 10.71110 0.000000 
10.71110 
1 1 1 3  3  -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  3  -6  o 186.4913 6.650376 318.7120       22.69933 311.0781       
35.27433 324.1075       29.65532 183.7534 10.53247 187.9745 8.619761 -4.221085 
13.61004 
1 1 1 3  3  -3  o 1310.704 28.43647 15798.59       682.1640 16158.00       
835.0466 15077.54       1182.763 1324.012 34.45960 1273.658 50.73835 50.35461 
61.33388 
1 1 1 3  3  0   f 582.1836 11.39948 3103.767       121.4656 3238.777       
171.9076 2969.162       171.6493 594.5279 15.79845 569.2122 16.47629 25.31567 
22.82672 
1 1 1 3  3  3   o 894.2491 16.65472 7330.396       272.5864 7251.069       
385.3433 7409.848       385.6478 888.6317 23.69287 898.3387 23.45537 -9.707031 
33.33926 
1 1 1 3  3  6   o 538.2514 15.44648 2671.114       152.1679 2642.553       
213.3747 2700.672       217.0688 533.3808 21.85733 539.1631 21.99727 -5.782349 
31.01004 
1 1 1 3  3  9   o 609.4941 17.77226 3428.602       198.2534 3579.310       
275.3312 3266.328       285.7015 620.4836 24.24470 591.8855 26.37341 28.59814 
35.82405 
1 1 1 3  3  12  o 238.8047 14.98380 545.7819       65.15788 545.7819       
65.15788 0.000000       0.000000 238.8047 14.98380 ?        ?        0.000000 
14.98380 
1 1 1 3  3  15  o 40.34737 17.57124 25.46411       24.31616 25.46411       
24.31616 0.000000       0.000000 40.34737 17.57124 ?        ?        0.000000 
17.57124 
1 1 1 3  3  18  o 12.86554 6.690019 18.83615       22.40135 18.83615       
22.40135 0.000000       0.000000 12.86554 6.690019 ?        ?        0.000000 
6.690019 
1 1 1 3  4  -19 o 7.332397 3.813198 -15.54251      19.96506 0.000000       
0.000000 -15.54251      19.96506 ?        ?        7.332397 3.813198 0.000000 
3.813198 
1 1 1 3  4  -16 o 29.30386 13.65022 25.27374       17.85791 0.000000       
0.000000 25.27374       17.85791 ?        ?        29.30386 13.65022 0.000000 
13.65022 
1 1 1 3  4  -13 o 32.05535 13.09075 5.513664       12.15777 0.000000       
0.000000 5.513664       12.15777 ?        ?        32.05535 13.09075 0.000000 
13.09075 
1 1 1 3  4  -10 o 143.2314 9.565865 189.4494       24.93250 0.000000       
0.000000 189.4494       24.93250 ?        ?        143.2314 9.565865 0.000000 
9.565865 
1 1 1 3  4  -7  o 466.6555 14.18713 2002.479       121.1712 1967.168       
178.5026 2032.656       165.0150 461.1674 21.14840 469.2166 19.21505 -8.049164 
28.57400 
1 1 1 3  4  -4  o 417.2540 8.796953 1594.319       67.18018 1587.500       
95.64064 1600.961       94.38602 416.2137 12.55503 417.9846 12.33784 -1.770874 
17.60258 
1 1 1 3  4  -1  o 338.1626 10.39218 1047.073       64.31920 1048.370       
91.03086 1045.781       90.89146 338.2755 14.70313 337.8575 14.69877 0.4179382 
20.79028 
1 1 1 3  4  2   o 1401.995 25.81651 18054.70       662.4487 19036.19       
937.8544 17077.44       935.8369 1437.173 35.65480 1360.693 37.57782 76.47974 
51.80113 
1 1 1 3  4  5   o 670.7167 25.80645 4163.900       316.7932 4163.900       
316.7932 0.000000       0.000000 670.7167 25.80645 ?        ?        0.000000 
25.80645 
1 1 1 3  4  8   o 658.9823 18.51893 4001.052       223.3562 4068.066       
312.6285 3931.179       319.2213 662.3772 25.78783 650.7982 26.80014 11.57904 
37.19220 
1 1 1 3  4  11  o 281.4700 11.55482 733.7709       59.52556 730.0455       
77.92624 738.9900       92.23485 279.1053 15.31333 279.5088 18.12761 
-0.4035034     23.72990 
1 1 1 3  4  14  o 125.9852 16.95498 187.4968       38.10270 187.4968       
38.10270 0.000000       0.000000 125.9852 16.95498 ?        ?        0.000000 
16.95498 
1 1 1 3  4  17  o 15.85831 8.208536 -8.750499      22.66092 -8.750499      
22.66092 0.000000       0.000000 15.85831 8.208536 ?        ?        0.000000 
8.208536 
1 1 1 3  5  -17 o 18.02003 9.211198 24.84719       18.29781 0.000000       
0.000000 24.84719       18.29781 ?        ?        18.02003 9.211198 0.000000 
9.211198 
1 1 1 3  5  -14 o 80.41046 13.64781 71.44849       19.36745 0.000000       
0.000000 71.44849       19.36745 ?        ?        80.41046 13.64781 0.000000 
13.64781 
1 1 1 3  5  -11 o 155.1664 9.626272 223.1624       27.20292 0.000000       
0.000000 223.1624       27.20292 ?        ?        155.1664 9.626272 0.000000 
9.626272 
1 1 1 3  5  -8  o 638.8688 12.81826 3747.287       149.8819 3804.444       
217.2731 3695.393       207.0279 642.5978 18.47389 633.4612 17.85667 9.136597 
25.69329 
1 1 1 3  5  -5  o 428.6338 9.060178 1684.700       71.07741 1663.786       
101.7975 1704.595       99.28678 425.5041 13.07148 430.7552 12.59368 -5.251038 
18.15116 
1 1 1 3  5  -2  o 1288.370 27.29311 15257.96       643.5791 15788.86       
1119.567 14995.95       786.5201 1304.943 46.87597 1275.776 33.68427 29.16760 
57.72336 
1 1 1 3  5  1   o 577.7797 11.26383 3057.067       119.1123 3099.525       
168.5437 3014.704       168.3569 581.5807 15.83413 573.5575 16.03783 8.023193 
22.53734 
1 1 1 3  5  4   o 426.9184 8.771513 1669.340       68.53743 1664.821       
96.82162 1673.878       97.03184 426.1551 12.41356 427.3131 12.40680 -1.158020 
17.55064 
1 1 1 3  5  7   o 285.8909 8.106596 748.9080       42.41771 759.5211       
50.73411 724.2587       77.31860 287.8347 9.630493 280.3041 15.12715 7.530548 
17.93257 
1 1 1 3  5  10  o 156.6506 9.903895 226.6552       28.24913 270.5455       
36.85638 164.1528       43.98217 170.8848 11.85759 131.4131 18.82418 39.47171 
22.24752 
1 1 1 3  5  13  o 88.85611 14.29248 82.41974       22.45557 101.2919       
26.68595 36.64330       41.56167 97.71170 15.43457 58.19510 24.03358 39.51660 
28.56289 
1 1 1 3  5  16  o 22.08183 11.14262 -4.857089      21.25053 -4.857089      
21.25053 0.000000       0.000000 22.08183 11.14262 ?        ?        0.000000 
11.14262 
1 1 1 3  5  19  o 7.117133 3.698450 -15.88463      20.94694 -15.88463      
20.94694 0.000000       0.000000 7.117133 3.698450 ?        ?        0.000000 
3.698450 
1 1 1 3  6  -18 o 12.29510 6.398107 37.92282       23.11061 0.000000       
0.000000 37.92282       23.11061 ?        ?        12.29510 6.398107 0.000000 
6.398107 
1 1 1 3  6  -15 o 28.24835 12.57815 5.257758       13.12263 0.000000       
0.000000 5.257758       13.12263 ?        ?        28.24835 12.57815 0.000000 
12.57815 
1 1 1 3  6  -12 o 51.59307 20.35161 19.37230       28.32826 0.000000       
0.000000 19.37230       28.32826 ?        ?        51.59307 20.35161 0.000000 
20.35161 
1 1 1 3  6  -9  o 255.9951 8.553939 601.2171       40.07801 528.7550       
74.31785 630.9324       47.59138 238.5783 17.13388 262.1319 9.919735 -23.55357 
19.79826 
1 1 1 3  6  -6  o 400.9868 8.861904 1474.313       65.03776 1418.868       
93.83614 1525.573       90.22469 392.9256 13.04822 407.5540 12.09572 -14.62839 
17.79221 
1 1 1 3  6  -3  o 635.2182 12.22873 3697.675       142.1715 3663.704       
201.3545 3731.448       200.7686 631.8422 17.41182 637.6785 17.20226 -5.836304 
24.47631 
1 1 1 3  6  0   o 1682.104 30.63603 26035.34       943.1785 26783.10       
1334.818 25289.74       1332.895 1701.646 42.85923 1653.028 44.05623 48.61804 
61.46434 
1 1 1 3  6  3   o 454.5649 9.283766 1892.425       77.23756 1908.463       
109.3068 1876.433       109.1541 456.3063 13.08828 452.4559 13.18122 3.850403 
18.57545 
1 1 1 3  6  6   o 229.8018 7.119025 483.8769       29.94212 485.0127       
35.82549 481.2449       54.53251 230.0090 8.510180 228.4615 13.09634 1.547562 
15.61849 
1 1 1 3  6  9   o 503.9677 15.01767 2342.253       138.5204 2356.159       
192.3606 2327.275       199.6367 503.6637 20.86734 500.2285 21.80538 3.435242 
30.18146 
1 1 1 3  6  12  o 135.4737 10.93779 174.5705       26.88895 190.7115       
33.54553 145.5609       44.97182 140.4505 13.20481 117.3705 21.73548 23.08002 
25.43222 
1 1 1 3  6  15  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  6  18  o 11.25164 5.856155 -15.66892      20.12981 -15.66892      
20.12981 0.000000       0.000000 11.25164 5.856155 ?        ?        0.000000 
5.856155 
1 1 1 3  7  -19 o ?        ?        15.85948       19.96618 0.000000       
0.000000 15.85948       19.96618 ?        ?        ?        ?        0.000000 
?        
1 1 1 3  7  -16 o 18.30794 9.452477 -55.23382      27.59187 0.000000       
0.000000 -55.23382      27.59187 ?        ?        18.30794 9.452477 0.000000 
9.452477 
1 1 1 3  7  -13 o 41.21709 12.59113 17.49132       10.37295 0.000000       
0.000000 17.49132       10.37295 ?        ?        41.21709 12.59113 0.000000 
12.59113 
1 1 1 3  7  -10 o 231.2820 9.742234 492.4553       41.23906 480.0468       
66.23817 500.3094       52.69829 226.6457 16.07230 232.3603 12.43667 -5.714615 
20.32215 
1 1 1 3  7  -7  o 248.2725 7.191638 564.5523       32.67871 539.0425       
48.34379 586.0156       44.34416 242.4654 10.89388 252.8649 9.581634 -10.39948 
14.50808 
1 1 1 3  7  -4  o 339.6843 7.941003 1057.486       49.36955 1060.485       
70.32384 1054.572       69.32505 339.9066 11.30406 338.9694 11.17433 0.9371948 
15.89489 
1 1 1 3  7  -1  o 344.4457 7.625636 1086.190       48.07344 1026.217       
68.25864 1145.214       67.71680 334.7203 11.14210 353.6139 10.46306 -18.89355 
15.28470 
1 1 1 3  7  2   o 215.1622 8.232017 423.9148       32.41758 436.6883       
45.69052 410.9667       46.00182 218.0136 11.49134 211.4429 11.93582 6.570755 
16.56848 
1 1 1 3  7  5   o 593.6630 11.59544 3236.771       125.9899 3370.231       
178.2104 3103.413       178.1427 604.7773 16.10012 580.1732 16.77653 24.60406 
23.25222 
1 1 1 3  7  8   o 497.6265 11.60836 2273.009       105.7262 2194.730       
127.7190 2443.440       188.4542 488.6030 14.28206 514.4121 20.01641 -25.80908 
24.58930 
1 1 1 3  7  11  o 96.02068 11.48210 86.91946       19.77853 79.35019       
24.37809 101.4986       33.83280 90.68431 15.22763 101.6352 18.88314 -10.95085 
24.25807 
1 1 1 3  7  14  o 45.36835 17.22825 25.33611       19.73175 41.04812       
23.23113 -15.35308      37.38470 54.46512 18.98170 37.57129 18.12719 16.89383 
26.24690 
1 1 1 3  7  17  o 15.95623 8.247370 -2.472965      22.33636 -2.472965      
22.33636 0.000000       0.000000 15.95623 8.247370 ?        ?        0.000000 
8.247370 
1 1 1 3  8  -17 o 15.67727 7.955800 2.235514       11.83673 0.000000       
0.000000 2.235514       11.83673 ?        ?        15.67727 7.955800 0.000000 
7.955800 
1 1 1 3  8  -14 o 45.06263 13.34276 23.52967       11.78280 0.000000       
0.000000 23.52967       11.78280 ?        ?        45.06263 13.34276 0.000000 
13.34276 
1 1 1 3  8  -11 o 46.43913 11.07981 20.88298       9.285810 28.71601       
21.51978 19.09084       10.29341 55.50920 18.27843 44.48598 12.25238 11.02322 
22.00504 
1 1 1 3  8  -8  o 477.2810 10.27834 2090.229       89.78535 2010.018       
130.3264 2162.691       123.8707 467.2829 15.23857 484.9346 13.95652 -17.65170 
20.66394 
1 1 1 3  8  -5  o 463.4043 9.893692 1969.193       83.91253 1942.257       
119.7533 1995.175       117.6160 459.7212 14.23261 466.0021 13.79019 -6.280914 
19.81758 
1 1 1 3  8  -2  o 520.4137 10.43815 2482.164       99.42155 2485.806       
141.0493 2478.568       140.1615 520.3986 14.80903 519.6480 14.73706 0.7505493 
20.89231 
1 1 1 3  8  1   o 763.7106 20.47648 5360.572       286.2151 5453.318       
404.5667 5267.641       404.9721 768.6805 28.75648 755.3608 29.29290 13.31976 
41.04886 
1 1 1 3  8  4   o 253.3921 6.399704 588.1957       29.67983 584.5744       
42.16956 591.7504       41.78038 252.4736 9.125878 254.0267 8.986377 -1.553116 
12.80768 
1 1 1 3  8  7   o 480.5110 11.34913 2117.456       99.81004 2115.559       
121.0660 2121.480       176.3524 480.0526 13.77924 479.8764 20.07906 0.1761780 
24.35233 
1 1 1 3  8  10  f 48.79580 14.29882 22.49658       13.59344 31.91323       
16.73358 4.225018       23.30926 57.59699 15.52262 42.94672 17.88852 14.65027 
23.68440 
1 1 1 3  8  13  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  8  16  o 20.27158 10.24982 1.405339       18.52721 -0.4294599     
20.41939 9.951650       44.06947 20.21858 10.27944 21.29341 11.03484 -1.074827 
15.08094 
1 1 1 3  8  19  o ?        ?        11.57038       27.48236 11.57038       
27.48236 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 3  9  -18 o 10.47202 5.445942 19.61295       15.05327 0.000000       
0.000000 19.61295       15.05327 ?        ?        10.47202 5.445942 0.000000 
5.445942 
1 1 1 3  9  -15 o 21.09477 9.858359 -1.748143      9.435658 0.000000       
0.000000 -1.748143      9.435658 ?        ?        21.09477 9.858359 0.000000 
9.858359 
1 1 1 3  9  -12 o 55.48323 10.36023 30.31720       10.13367 28.22145       
24.48147 30.75053       11.13214 53.30182 19.38660 55.54333 11.33435 -2.241505 
22.45680 
1 1 1 3  9  -9  o 147.0010 7.041076 198.2054       18.94382 196.4413       
32.86761 199.0830       23.18164 145.4679 12.46546 146.9875 8.655185 -1.519653 
15.17564 
1 1 1 3  9  -6  o 413.2577 10.07262 1565.061       76.18538 1933.229       
144.5195 1423.371       89.65475 458.6816 17.21499 393.9621 12.43399 64.71951 
21.23582 
1 1 1 3  9  -3  o 517.5192 11.84260 2458.951       112.1713 2431.641       
137.2656 2513.849       194.6148 514.2041 14.58538 521.5971 20.38601 -7.393005 
25.06637 
1 1 1 3  9  0   o 564.4858 10.99032 2921.912       113.5460 2737.104       
160.8141 3105.640       160.3435 545.7079 16.10110 581.4435 15.06730 -35.73560 
22.05151 
1 1 1 3  9  3   o 431.7027 9.041543 1708.738       71.43906 1773.753       
101.4111 1644.690       100.6533 439.4439 12.60880 423.1056 12.99783 16.33838 
18.10872 
1 1 1 3  9  6   o 402.0201 8.499600 1480.502       62.53954 1503.107       
88.45834 1457.912       88.43020 404.8805 11.93723 398.7352 12.11735 6.145294 
17.00963 
1 1 1 3  9  9   o 132.5758 6.836596 161.6197       16.53224 155.1334       
18.82053 183.5337       34.59358 129.7679 7.962701 140.3699 13.63734 -10.60207 
15.79182 
1 1 1 3  9  12  o 38.80348 11.63417 14.84447       8.916892 14.84447       
8.916892 0.000000       0.000000 38.80348 11.63417 ?        ?        0.000000 
11.63417 
1 1 1 3  9  15  o 26.69119 12.72124 2.534939       17.19764 8.970959       
19.31778 -22.05257      37.75772 29.01758 13.72922 27.68964 14.06778 1.327942 
19.65691 
1 1 1 3  9  18  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  10 -16 o 22.62906 10.54066 13.66157       10.64714 0.000000       
0.000000 13.66157       10.64714 ?        ?        22.62906 10.54066 0.000000 
10.54066 
1 1 1 3  10 -13 o 74.56492 10.35741 55.85888       13.75322 47.00198       
29.87622 58.24045       15.49234 60.20171 21.47766 75.34275 11.60758 -15.14104 
24.41364 
1 1 1 3  10 -10 o 281.7538 8.551216 731.6349       44.09670 741.2277       
77.11645 726.9745       53.75159 281.1505 15.04101 280.3600 10.47531 0.7904358 
18.32932 
1 1 1 3  10 -7  o 232.7291 5.825398 496.0105       24.81331 565.8043       
41.87548 458.2447       30.80357 248.4308 9.209710 223.6402 7.525627 24.79051 
11.89344 
1 1 1 3  10 -4  o 907.9521 15.06882 7566.611       250.4093 7487.458       
323.1945 7685.492       396.0836 902.2670 19.57134 913.0521 23.70189 -10.78510 
30.73787 
1 1 1 3  10 -1  o 362.6747 12.04742 1207.383       79.96864 1198.565       
114.9000 1215.668       111.3682 360.7480 17.40234 363.3986 16.74440 -2.650543 
24.14987 
1 1 1 3  10 2   o 329.3799 7.730035 994.0182       46.60011 955.3643       
66.23399 1031.908       65.57597 322.6982 11.21440 335.4157 10.68201 -12.71750 
15.48767 
1 1 1 3  10 5   o 495.5758 11.55161 2251.204       104.7758 2209.588       
181.2255 2272.099       128.4128 490.1431 20.20171 497.6696 14.09803 -7.526489 
24.63460 
1 1 1 3  10 8   o 206.6472 7.217934 391.4551       27.29925 389.2247       
32.27937 397.0573       51.15765 205.9858 8.562083 207.2366 13.56244 -1.250778 
16.03899 
1 1 1 3  10 11  o 149.2202 10.39759 209.9316       28.21928 209.9316       
28.21928 0.000000       0.000000 149.2202 10.39759 ?        ?        0.000000 
10.39759 
1 1 1 3  10 14  o 32.71095 10.93578 11.64510       7.693679 12.14262       
7.903486 2.645667       33.61399 33.27998 11.08290 37.39321 17.81173 -4.113228 
20.97828 
1 1 1 3  10 17  o 15.13041 7.866483 1.053408       30.04691 1.053408       
30.04691 0.000000       0.000000 15.13041 7.866483 ?        ?        0.000000 
7.866483 
1 1 1 3  11 -17 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  11 -14 o 30.39226 11.09172 9.843140       8.023467 -6.074980      
26.36075 11.46840       8.423117 32.13229 15.43095 32.13514 11.41052 
-0.2849579E-02 19.19151 
1 1 1 3  11 -11 o 43.07927 11.19762 18.25556       8.910259 53.92923       
18.05769 6.774515       10.24422 73.65985 13.90411 31.95604 12.34380 41.70381 
18.59284 
1 1 1 3  11 -8  o 370.0996 8.319808 1256.700       56.35603 1331.869       
111.1713 1230.702       65.37917 379.6957 15.99737 366.0750 9.758003 13.62070 
18.73858 
1 1 1 3  11 -5  o 547.0433 11.49253 2742.987       115.0657 2786.716       
164.1831 2700.774       161.3098 550.9386 16.28234 542.3802 16.24982 8.558350 
23.00372 
1 1 1 3  11 -2  o 915.1340 17.45045 7695.162       292.2804 7815.344       
414.4778 7576.281       412.2252 920.4050 24.60447 906.1437 24.85588 14.26129 
34.97419 
1 1 1 3  11 1   o 507.1086 10.59750 2357.468       98.35876 2418.867       
139.7213 2297.148       138.4875 513.2319 14.87444 500.1221 15.12955 13.10977 
21.21679 
1 1 1 3  11 4   o 863.1506 16.39881 6838.391       259.0642 6706.591       
366.8385 6969.523       365.9074 853.4506 23.48487 870.1335 22.97613 -16.68298 
32.85486 
1 1 1 3  11 7   o 237.0280 6.408551 514.6540       27.80149 502.5113       
39.57806 526.4818       39.06151 234.0881 9.237760 239.6239 8.906570 -5.535767 
12.83212 
1 1 1 3  11 10  o 210.2309 11.85589 412.7980       45.43214 412.7980       
45.43214 0.000000       0.000000 210.2309 11.85589 ?        ?        0.000000 
11.85589 
1 1 1 3  11 13  o 50.82280 10.45671 26.56199       9.402148 19.56767       
9.856169 97.27622       31.33924 42.92434 12.05133 88.48144 19.84163 -45.55709 
23.21476 
1 1 1 3  11 16  o 17.83954 8.509424 2.289742       7.728071 1.332741       
7.832106 37.59686       47.57222 17.47836 8.398298 20.72447 10.75787 -3.246117 
13.64783 
1 1 1 3  12 -18 o 8.272188 4.303954 -0.1142908     10.15276 0.000000       
0.000000 -0.1142908     10.15276 ?        ?        8.272188 4.303954 0.000000 
4.303954 
1 1 1 3  12 -15 o 26.70693 11.55485 12.57656       10.37813 -25.73354      
33.37014 16.67872       10.91963 22.91496 11.76446 29.09797 12.19201 -6.183004 
16.94248 
1 1 1 3  12 -12 o 74.04565 8.624333 52.75996       11.46885 63.56236       
23.47355 49.37263       13.14457 76.42410 17.19747 70.80430 10.45805 5.619804 
20.12768 
1 1 1 3  12 -9  f 142.2699 5.872344 185.7029       15.29090 167.5365       
29.77297 192.2114       17.82074 134.0130 12.27493 144.6835 6.729739 -10.67049 
13.99868 
1 1 1 3  12 -6  f 276.7480 7.265591 701.6121       36.80136 776.7405       
53.23866 632.8630       50.92817 291.0541 9.994128 262.6868 10.59282 28.36731 
14.56332 
1 1 1 3  12 -3  f 157.6747 5.213487 227.5724       15.04522 219.4348       
19.12191 240.7969       24.37654 154.8158 6.748505 161.9482 8.251430 -7.132446 
10.65966 
1 1 1 3  12 0   o 711.5524 13.75875 4642.181       179.1820 4829.771       
254.3314 4457.309       252.4818 725.1367 19.16336 696.5275 19.80539 28.60913 
27.55881 
1 1 1 3  12 3   o 235.8312 6.514945 509.1715       28.12033 477.5461       
40.17900 539.5355       39.36965 228.3332 9.614387 242.7177 8.862411 -14.38446 
13.07588 
1 1 1 3  12 6   o 391.9352 17.49673 1414.189       125.5103 1414.189       
125.5103 0.000000       0.000000 391.9352 17.49673 ?        ?        0.000000 
17.49673 
1 1 1 3  12 9   o 150.6679 11.18567 210.7953       30.62531 210.7953       
30.62531 0.000000       0.000000 150.6679 11.18567 ?        ?        0.000000 
11.18567 
1 1 1 3  12 12  o 128.5241 7.487127 156.1300       17.53569 148.7724       
19.35845 189.7727       41.39516 124.8663 8.521555 133.1310 17.40550 -8.264626 
19.37958 
1 1 1 3  12 15  o 16.12740 7.095537 0.9680279      4.055904 1.859922       
4.079364 -75.90730      37.87297 17.02788 7.304612 21.24701 10.97369 -4.219131 
13.18253 
1 1 1 3  12 18  o 8.304982 4.322911 -1.201125      20.89847 2.979412       
22.64079 -25.26978      54.32521 8.335733 4.337491 ?        ?        0.000000 
4.337491 
1 1 1 3  13 -16 o 13.87326 6.926837 -7.357046      7.194613 -12.22987      
35.30771 -7.145953      7.348799 18.58933 9.639948 14.04886 7.012295 4.540463 
11.92061 
1 1 1 3  13 -13 o 25.31451 10.22222 4.047911       7.316688 -14.50305      
19.62799 7.041681       7.885004 28.53458 13.59721 28.62979 10.88627 
-0.9520912E-01 17.41824 
1 1 1 3  13 -10 o 145.2062 7.104522 195.0678       18.88115 204.5022       
32.03696 190.0470       23.37140 146.7527 12.03357 142.5905 9.001617 4.162140 
15.02784 
1 1 1 3  13 -7  o 357.5993 8.231037 1172.821       53.87157 1255.011       
78.14848 1098.398       74.36414 369.5215 11.55506 345.6711 11.75417 23.85043 
16.48272 
1 1 1 3  13 -4  o 601.5101 10.80642 3315.929       118.9688 3407.141       
153.7428 3179.798       187.8230 609.4453 13.78325 588.3375 17.44271 21.10773 
22.23119 
1 1 1 3  13 -1  f 340.7090 8.097705 1062.915       50.49566 1029.679       
72.09455 1094.922       70.74778 335.2320 11.75029 345.7095 11.18132 -10.47748 
16.22009 
1 1 1 3  13 2   o 485.7670 10.17534 2161.482       90.46596 2217.921       
128.8398 2106.596       127.0553 491.8370 14.31266 479.3238 14.48289 12.51324 
20.36189 
1 1 1 3  13 5   o 333.7389 7.743726 1020.301       47.30045 1052.794       
67.62630 989.1791       66.18291 338.8445 10.90452 328.4413 11.00981 10.40317 
15.49595 
1 1 1 3  13 8   o 442.3630 9.261838 1798.541       74.98672 1857.824       
106.6853 1740.655       105.4204 448.6554 12.99222 434.1989 13.26563 14.45654 
18.56811 
1 1 1 3  13 11  f 79.61314 8.291984 60.02995       11.90506 55.42110       
12.96157 84.89358       30.10536 76.05569 9.520009 89.41206 18.98344 -13.35638 
21.23680 
1 1 1 3  13 14  o 24.17697 10.10006 4.670103       7.461769 3.413153       
7.661260 27.86753       32.91251 23.34362 10.01206 36.46747 17.44081 -13.12385 
20.11028 
1 1 1 3  13 17  o 13.03204 6.411201 4.757125       5.361764 5.841423       
5.400332 -70.34126      44.94293 13.44194 6.575939 11.99878 6.245019 1.443164 
9.068806 
1 1 1 3  14 -17 o 11.40137 5.931736 0.9908964      44.48265 0.000000       
0.000000 0.9908964      44.48265 ?        ?        11.40137 5.931736 0.000000 
5.931736 
1 1 1 3  14 -14 o 100.4257 9.378994 117.0130       17.03936 79.91564       
36.12809 127.6257       19.32354 43.32056 19.90802 102.3524 10.46234 -59.03187 
22.48977 
1 1 1 3  14 -11 o 112.5900 6.171251 118.0565       12.66845 157.2095       
26.82081 106.8129       14.37280 127.3171 11.63877 106.6660 7.408132 20.65117 
13.79643 
1 1 1 3  14 -8  o 166.7449 9.175716 256.6217       27.89501 259.6725       
33.93827 250.2686       48.97445 167.4021 11.14057 163.0822 16.64111 4.319824 
20.02596 
1 1 1 3  14 -5  o 312.2712 8.199778 893.5682       46.86433 884.7585       
57.17696 911.6016       81.80427 310.6226 10.05726 314.9836 14.18991 -4.361023 
17.39259 
1 1 1 3  14 -2  o 374.2230 11.36414 1283.321       77.83514 1307.614       
109.6839 1258.677       110.4714 377.5024 15.87504 370.3443 16.29805 7.158112 
22.75177 
1 1 1 3  14 1   o 894.3254 23.76740 7359.407       389.0323 7342.539       
549.5201 7376.355       550.8318 890.8497 33.70317 892.8979 33.70612 -2.048218 
47.66557 
1 1 1 3  14 4   o 575.2911 11.64170 3035.019       122.5779 2988.716       
174.2635 3080.366       172.4535 570.2570 16.69657 578.9965 16.27375 -8.739502 
23.31546 
1 1 1 3  14 7   o 192.8366 6.205657 340.8071       21.90209 336.1516       
31.61171 345.1051       30.37383 191.3551 9.026087 193.9177 8.558027 -2.562637 
12.43825 
1 1 1 3  14 10  o 26.29255 10.53920 3.333678       7.715411 0.4499735      
8.182719 26.43936       23.16230 24.56740 10.43687 53.52520 18.93066 -28.95780 
21.61708 
1 1 1 3  14 13  o 8.430839 4.073631 -2.959439      1.905047 -2.794295      
1.909263 -40.22079      28.67903 8.574662 4.126777 28.78380 14.28140 -20.20914 
14.86569 
1 1 1 3  14 16  o 20.93176 10.64595 40.61886       22.05135 43.59716       
25.01202 30.22527       46.72479 20.44446 10.47497 18.49004 9.615301 1.954416 
14.21896 
1 1 1 3  15 -15 o 23.02982 9.783538 7.642038       7.190161 5.635722       
26.24396 7.804856       7.476223 23.48451 11.91023 23.13347 9.905313 0.3510361 
15.49093 
1 1 1 3  15 -12 o 59.21228 7.605051 33.97633       8.051308 31.40384       
18.67477 34.56367       8.923208 52.29713 17.01805 59.35549 8.452742 -7.058357 
19.00165 
1 1 1 3  15 -9  o 167.4830 5.945598 258.3622       18.22531 304.0924       
35.18103 241.5879       21.30732 180.1008 10.72145 161.7121 7.199095 18.38872 
12.91420 
1 1 1 3  15 -6  o 310.1892 9.217592 882.9049       52.33023 840.7792       
62.82565 978.3527       94.56851 302.4869 11.34807 325.6582 15.86631 -23.17130 
19.50689 
1 1 1 3  15 -3  o 264.4862 8.497750 640.8583       41.13537 587.0380       
50.01478 753.3799       72.31743 253.0513 10.79895 286.5099 13.79098 -33.45860 
17.51595 
1 1 1 3  15 0   o 277.2799 7.050968 703.9894       35.78290 692.3771       
51.36830 714.9361       49.87410 274.8965 10.20981 279.3536 9.754664 -4.457184 
14.12068 
1 1 1 3  15 3   o 184.2282 9.575355 311.8639       32.17509 299.0639       
49.02773 321.5469       42.64243 179.8458 15.03259 186.8067 12.54493 -6.960922 
19.57943 
1 1 1 3  15 6   o 448.8807 9.648147 1849.418       79.26531 1899.335       
113.3261 1801.607       110.9092 454.2250 13.63171 442.3720 13.69845 11.85294 
19.32540 
1 1 1 3  15 9   o 99.25774 10.42975 92.90201       18.66392 96.57686       
24.21886 87.52818       29.28703 100.2431 13.54756 93.82545 17.70389 6.417702 
22.29269 
1 1 1 3  15 12  o 35.32328 12.41996 12.05460       9.956296 10.84082       
10.53528 22.19595       30.45257 34.47086 12.69014 48.50026 20.34286 -14.02940 
23.97648 
1 1 1 3  15 15  o 32.31163 3.501626 10.28215       2.037659 10.56406       
2.041013 -75.27892      35.55722 32.78675 3.453176 20.02647 10.35296 12.76028 
10.91367 
1 1 1 3  16 -16 o 15.42182 7.861788 7.507174       12.57427 0.000000       
0.000000 7.507174       12.57427 ?        ?        15.42182 7.861788 0.000000 
7.861788 
1 1 1 3  16 -13 o 19.21921 8.599345 -0.6867090     6.213914 16.91487       
17.78916 -3.132871      6.631659 35.88618 15.32026 18.25528 8.439411 17.63090 
17.49097 
1 1 1 3  16 -10 o 142.9547 5.958074 189.0413       15.58880 171.7299       
30.24620 195.3032       18.19099 133.3205 12.54300 145.0524 6.852092 -11.73186 
14.29259 
1 1 1 3  16 -7  o 96.14189 9.866005 86.06117       17.11446 0.000000       
0.000000 86.06117       17.11446 ?        ?        96.14189 9.866005 0.000000 
9.866005 
1 1 1 3  16 -4  f 259.4502 6.207298 616.5292       29.47575 615.0536       
37.83388 618.8080       47.01677 259.0681 7.979186 259.7603 9.889436 
-0.6922913     12.70702 
1 1 1 3  16 -1  o 565.5948 16.90119 2939.774       174.9569 2902.163       
252.9032 2974.295       242.2906 560.6425 24.64676 567.8322 23.31354 -7.189758 
33.92616 
1 1 1 3  16 2   o 183.9257 6.490176 309.7816       21.84778 301.4945       
31.66876 317.3077       30.17985 181.1243 9.587268 186.0925 8.860941 -4.968170 
13.05496 
1 1 1 3  16 5   o 781.6820 15.08240 5628.042       215.7789 5630.669       
306.6865 5625.467       303.6511 779.2659 21.50308 779.0027 21.29744 0.2631836 
30.26488 
1 1 1 3  16 8   o 121.4320 6.166268 135.9698       13.65955 145.2573       
20.47461 128.5206       18.33676 124.9992 9.009938 117.6284 8.576395 7.370743 
12.43919 
1 1 1 3  16 11  o 137.1198 9.405293 180.3525       23.46106 180.3525       
23.46106 0.000000       0.000000 137.1198 9.405293 ?        ?        0.000000 
9.405293 
1 1 1 3  16 14  o 15.51710 7.200036 -2.006599      4.892620 -1.846401      
4.943897 -9.609360      34.05861 15.70185 7.268742 26.86550 13.61879 -11.16365 
15.43717 
1 1 1 3  16 17  o 9.626575 5.013443 -15.29218      22.23780 -15.29218      
22.23780 0.000000       0.000000 9.626575 5.013443 ?        ?        0.000000 
5.013443 
1 1 1 3  17 -14 f 31.92109 16.07802 50.96231       43.14034 0.000000       
0.000000 50.96231       43.14034 ?        ?        31.92109 16.07802 0.000000 
16.07802 
1 1 1 3  17 -11 o 42.56332 10.14793 18.23547       7.793891 0.000000       
0.000000 18.23547       7.793891 ?        ?        42.56332 10.14793 0.000000 
10.14793 
1 1 1 3  17 -8  f 35.74322 13.52777 8.916299       12.13999 0.000000       
0.000000 8.916299       12.13999 ?        ?        35.74322 13.52777 0.000000 
13.52777 
1 1 1 3  17 -5  o 490.3284 9.139918 2207.148       82.02339 2221.364       
106.0036 2185.936       129.4856 491.3887 11.78656 486.7885 14.53359 4.600281 
18.71225 
1 1 1 3  17 -2  o 228.4981 6.818106 478.2221       28.51377 473.3072       
41.19487 482.7427       39.50719 227.2088 9.906259 229.4835 9.406246 -2.274719 
13.66058 
1 1 1 3  17 1   o 478.4684 10.14086 2098.807       88.80479 2150.814       
127.1252 2049.240       124.1070 483.9207 14.35322 472.3553 14.35553 11.56534 
20.30015 
1 1 1 3  17 4   o 396.1194 8.958567 1439.079       64.94910 1422.882       
93.06359 1454.460       90.68632 393.4174 12.92462 397.8237 12.45497 -4.406281 
17.94915 
1 1 1 3  17 7   o 106.0924 6.435942 103.8282       12.43789 96.38986       
18.62078 109.8205       16.71311 101.5898 10.15062 108.8159 8.458293 -7.226097 
13.21279 
1 1 1 3  17 10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  17 13  o 21.05058 9.734233 -2.365899      8.831239 -6.312344      
9.208179 42.89822       31.18515 19.68859 9.362610 41.10748 18.74175 -21.41889 
20.95022 
1 1 1 3  17 16  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 3  18 -15 o 19.92130 9.054409 7.872310       7.207323 7.552018       
25.88451 7.899230       7.504086 18.98627 9.773227 19.84752 9.103257 
-0.8612480     13.35609 
1 1 1 3  18 -12 f 35.45489 10.27782 13.80280       7.057044 25.62423       
15.78999 10.85211       7.888771 44.03896 15.62439 31.83263 11.06311 12.20633 
19.14455 
1 1 1 3  18 -9  o 128.7057 7.273149 154.1239       17.06267 190.4782       
26.30439 127.7158       22.41914 142.0520 10.18509 115.9979 10.67986 26.05404 
14.75790 
1 1 1 3  18 -6  o 186.7786 6.053348 320.3156       20.69336 326.3722       
27.12873 311.8884       32.00070 188.3201 7.870901 183.6081 9.555692 4.711990 
12.37992 
1 1 1 3  18 -3  o 413.2454 8.009261 1565.707       60.57715 1565.170       
78.14912 1566.516       95.88340 412.9160 10.34080 412.7669 12.69200 0.1491089 
16.37128 
1 1 1 3  18 0   o 266.2701 7.262777 649.5519       35.39431 669.8741       
51.23025 630.9930       48.95729 270.2456 10.35761 262.2947 10.19810 7.950928 
14.53552 
1 1 1 3  18 3   o 374.1500 8.622089 1283.854       59.04277 1307.349       
85.05077 1261.999       82.02934 377.1308 12.32191 370.5620 12.09484 6.568848 
17.26599 
1 1 1 3  18 6   o 70.39648 8.103053 46.21297       10.24968 33.52917       
15.02798 57.24514       14.01542 58.84498 14.13134 78.11093 10.03573 -19.26595 
17.33236 
1 1 1 3  18 9   o 46.78281 9.297305 21.15434       7.680225 22.17800       
13.60441 20.67549       9.304785 47.63547 14.39032 45.91312 11.17775 1.722355 
18.22151 
1 1 1 3  18 12  o 38.91362 13.25231 18.03437       11.30048 17.31469       
12.29183 21.96383       28.72194 38.13790 13.75748 41.54656 18.54592 -3.408665 
23.09155 
1 1 1 3  18 15  o 17.18923 8.810222 -10.68492      17.87288 -6.339249      
20.05519 -27.45625      39.39870 17.82393 9.148952 18.14625 9.426753 
-0.3223171     13.13648 
1 1 1 3  19 -13 o 30.72622 11.13300 11.76600       8.062321 -4.059104      
17.28784 16.16441       9.114125 26.02055 12.49602 34.85292 11.90131 -8.832367 
17.25665 
1 1 1 3  19 -10 o 118.6131 7.539346 132.9497       16.28222 141.3046       
25.09043 126.8716       21.40038 119.7991 11.58792 114.2895 10.34279 5.509613 
15.53233 
1 1 1 3  19 -7  o 155.0861 7.110823 221.7535       20.18372 211.3323       
30.69678 229.6901       26.78882 150.1636 11.25092 157.1425 9.356684 -6.978897 
14.63321 
1 1 1 3  19 -4  o 110.8002 5.815085 112.8841       11.75128 113.2103       
14.69997 112.3066       19.55977 110.8102 7.288845 110.0315 9.815734 0.7787170 
12.22603 
1 1 1 3  19 -1  o 240.8233 9.017504 532.0900       39.74599 542.8954       
55.48232 520.6991       56.96566 242.6486 12.53586 237.5319 13.15468 5.116730 
18.17122 
1 1 1 3  19 2   o 238.3406 7.119432 520.7946       31.05645 580.5844       
45.22602 467.4426       42.72179 251.4431 9.827438 225.5742 10.34789 25.86891 
14.27086 
1 1 1 3  19 5   o 160.6561 8.791551 238.4480       25.75259 233.8143       
35.10073 243.8500       37.89939 158.3898 12.20220 161.5974 12.92223 -3.207596 
17.77295 
1 1 1 3  19 8   o 82.95715 7.330630 64.14133       11.01568 69.10670       
17.17675 60.67249       14.35680 85.12138 11.30503 80.03088 10.02119 5.090500 
15.10721 
1 1 1 3  19 11  o 90.98483 12.45763 88.05111       20.20011 86.62717       
25.44350 90.47890       33.22267 85.57561 16.84467 80.41312 21.95617 5.162483 
27.67339 
1 1 1 3  19 14  o 31.27215 14.51691 33.93985       19.92147 31.83059       
23.02477 40.22080       39.73216 29.29375 14.15611 27.38515 13.96177 1.908598 
19.88282 
1 1 1 3  20 -14 o 17.18254 8.145670 -0.5906261     6.865710 19.83518       
20.21438 -3.254182      7.299646 24.27954 12.03684 16.38094 7.929212 7.898598 
14.41381 
1 1 1 3  20 -11 o 25.29984 10.78524 2.361123       8.793204 6.867249       
12.95483 -1.488461      11.97394 31.64159 13.26984 26.23820 11.82236 5.403387 
17.77236 
1 1 1 3  20 -8  o 91.19039 7.661882 77.68603       12.66919 72.55463       
18.55555 82.16717       17.34003 86.82861 11.99669 93.04131 10.35861 -6.212700 
15.84996 
1 1 1 3  20 -5  o 180.3464 6.067359 298.7909       20.02699 302.0794       
26.09418 294.0773       31.24031 181.0982 7.872652 178.1489 9.616913 2.949295 
12.42834 
1 1 1 3  20 -2  o 217.2256 6.996667 433.0204       27.81702 453.2578       
40.29584 414.5969       38.44763 221.9325 9.920438 212.2594 9.896785 9.673065 
14.01290 
1 1 1 3  20 1   o 317.9162 8.022385 927.9099       46.67933 968.6223       
67.76305 891.1444       64.39476 324.2803 11.41731 311.0596 11.31094 13.22073 
16.07148 
1 1 1 3  20 4   o 150.7041 8.085634 209.5861       22.22077 217.8610       
27.97345 195.4360       36.57997 153.3214 10.02379 144.2888 14.02907 9.032608 
17.24213 
1 1 1 3  20 7   o 155.4454 9.699860 225.4360       27.45858 219.7210       
47.55113 228.2951       33.63278 150.2277 17.62942 155.6900 11.89300 -5.462265 
21.26593 
1 1 1 3  20 10  o 67.77321 7.893815 44.28426       9.608144 41.60878       
16.39086 45.68489       11.85935 62.10082 14.65686 67.94556 9.821591 -5.844734 
17.64334 
1 1 1 3  20 13  o 23.58981 10.92322 0.3652001      11.17596 -1.595646      
11.90672 14.88479       32.40018 23.26143 10.93554 31.92911 15.71784 -8.667681 
19.14775 
1 1 1 3  21 -12 o 31.45836 12.01843 11.12902       9.638781 19.13992       
14.85170 5.299316       12.66949 37.53717 14.75853 28.68150 12.58161 8.855669 
19.39359 
1 1 1 3  21 -9  o 103.3876 7.729924 101.2086       14.52106 118.8929       
21.84777 87.21445       19.43508 110.3090 10.96689 94.02424 11.53573 16.28481 
15.91684 
1 1 1 3  21 -6  o 37.35195 13.07192 11.72492       11.02287 7.980302       
11.92144 33.79329       28.94077 34.87436 13.35588 61.06083 21.19160 -26.18647 
25.04922 
1 1 1 3  21 -3  o 150.1070 8.353586 208.0585       22.85910 216.8398       
26.60348 183.2830       44.68581 153.0465 9.545014 138.5379 18.05243 14.50865 
20.42052 
1 1 1 3  21 0   o 245.2466 8.757400 553.3325       39.30851 591.4637       
47.95106 475.2060       68.63684 253.2917 10.34353 225.1045 16.78015 28.18724 
19.71198 
1 1 1 3  21 3   o 204.0239 6.918230 382.4861       25.83357 394.7861       
37.82300 371.7306       35.36873 206.8208 9.992022 200.7519 9.626121 6.068863 
13.87453 
1 1 1 3  21 6   o 98.61208 7.358571 90.17986       13.18538 80.92554       
19.62725 97.79144       17.80023 92.37804 11.88427 102.2501 9.624866 -9.872063 
15.29294 
1 1 1 3  21 9   o 48.05791 10.03936 22.91637       8.545646 23.36216       
14.84926 22.69561       10.44947 47.69080 15.14191 47.25632 12.04575 0.4344788 
19.34884 
1 1 1 3  21 12  f 38.26992 17.22111 21.55971       25.31025 21.55971       
25.31025 0.000000       0.000000 38.26992 17.22111 ?        ?        0.000000 
17.22111 
1 1 1 3  22 -13 o 23.01274 10.60734 5.545343       10.36209 7.469478       
16.98200 4.404005       13.07912 24.62016 11.95876 23.19436 11.06546 1.425802 
16.29283 
1 1 1 3  22 -10 o 51.75449 11.04644 28.40355       10.14497 39.65754       
14.87216 18.60937       13.87410 59.15460 13.96123 41.04996 14.63709 18.10464 
20.22771 
1 1 1 3  22 -7  o 151.8945 6.083613 213.1102       16.91266 208.6876       
21.64432 220.0442       27.10179 149.6264 7.931965 152.9593 9.731441 -3.332901 
12.55456 
1 1 1 3  22 -4  o 56.51310 8.664660 30.13178       8.676214 29.57398       
10.23689 31.55430       16.34786 55.63956 10.43590 57.01403 15.33307 -1.374466 
18.54754 
1 1 1 3  22 -1  o 148.1314 6.905541 201.5745       18.72204 205.6632       
26.99963 197.7876       25.98353 148.9946 9.958349 146.1349 9.771159 2.859680 
13.95150 
1 1 1 3  22 2   o 230.2040 7.167371 487.0855       30.19821 496.7648       
44.06640 478.5150       41.46561 231.9247 10.38131 227.7093 9.949444 4.215378 
14.37926 
1 1 1 3  22 5   o 53.99653 10.77428 28.02311       10.27470 50.31814       
15.64988 11.13262       13.62160 72.48862 12.23127 38.76908 14.39980 33.71954 
18.89334 
1 1 1 3  22 8   o 88.41421 7.569674 73.64598       12.13109 79.74784       
19.09923 69.51960       15.70613 90.24895 11.84924 84.85126 10.32646 5.397690 
15.71751 
1 1 1 3  22 11  o 22.58603 9.471858 2.303811       6.600118 -19.58115      
25.60779 3.861059       6.830903 30.14425 14.65192 24.22752 9.843906 5.916729 
17.65166 
1 1 1 3  22 14  o 18.72413 9.547469 12.61208       18.63392 -6.798396      
21.08297 81.90215       39.83357 17.21089 8.857413 19.99330 10.36480 -2.782410 
13.63388 
1 1 1 3  23 -11 o 37.16566 12.34614 16.21330       9.810083 13.35610       
14.35310 18.71818       13.43907 35.06828 14.26126 38.79658 14.32418 -3.728306 
20.21300 
1 1 1 3  23 -8  o 127.7178 10.61751 159.3503       24.59394 0.000000       
0.000000 159.3503       24.59394 ?        ?        127.7178 10.61751 0.000000 
10.61751 
1 1 1 3  23 -5  o 139.4660 6.138840 179.1252       15.66978 199.5643       
19.95079 146.2141       25.31626 146.8065 7.449583 124.6187 11.21991 22.18776 
13.46784 
1 1 1 3  23 -2  o 192.5909 7.102602 341.1313       25.03581 360.9803       
36.40001 323.3114       34.48919 197.3595 10.11104 186.7465 10.12860 10.61299 
14.31159 
1 1 1 3  23 1   f 78.93445 8.353798 58.01625       11.88526 58.66880       
16.92705 57.38169       16.69200 78.65057 12.15061 77.77213 12.12183 0.8784409 
17.16322 
1 1 1 3  23 4   o 201.0051 7.193120 372.2831       26.46261 378.2121       
39.03028 367.2388       36.00061 201.5211 10.61961 199.0354 9.882602 2.485718 
14.50662 
1 1 1 3  23 7   o 63.97276 9.705548 39.43513       11.00706 38.71721       
17.08853 39.94419       14.38973 61.50432 15.25484 63.30380 12.85854 -1.799477 
19.95125 
1 1 1 3  23 10  o 41.23451 11.12498 18.26432       8.589694 18.71060       
15.83106 18.07811       10.22582 41.18742 15.47910 40.55340 12.52042 0.6340218 
19.90888 
1 1 1 3  23 13  o 21.25538 10.60400 1.567188       16.71649 5.907578       
19.17413 -12.18331      34.12798 22.18588 11.11135 21.64112 11.14367 0.5447655 
15.73669 
1 1 1 3  24 -12 o 35.63987 13.39384 23.81989       11.85285 19.75179       
17.18998 27.50704       16.36532 30.08930 13.79236 33.84956 14.57768 -3.760258 
20.06833 
1 1 1 3  24 -9  o 42.71210 12.15096 19.39285       9.951536 9.040410       
13.84339 30.46374       14.31569 34.80576 14.05870 52.24422 14.47334 -17.43846 
20.17733 
1 1 1 3  24 -6  o 76.22868 7.034144 54.45214       9.703121 50.62430       
11.96358 61.81060       16.58739 72.87765 9.172493 79.72025 11.71811 -6.842606 
14.88116 
1 1 1 3  24 -3  o 78.41792 7.049491 57.11764       10.00958 77.07053       
12.60385 23.04105       16.47131 91.08423 7.630833 49.72272 15.96454 41.36150 
17.69452 
1 1 1 3  24 0   o 40.61836 11.73213 15.66351       9.210414 3.952105       
12.77015 28.36077       13.29679 32.89840 13.42358 54.08027 13.48118 -21.18187 
19.02459 
1 1 1 3  24 3   o 172.4451 8.896155 275.8884       27.98205 277.5607       
38.18869 273.9496       41.11876 171.9433 12.21451 170.4243 13.28757 1.518997 
18.04865 
1 1 1 3  24 6   o 67.26651 9.731862 43.45204       11.63307 54.42521       
17.10197 34.00253       15.87028 74.19172 13.07213 57.86423 14.89665 16.32748 
19.81895 
1 1 1 3  24 9   o 56.89383 10.85459 33.36569       10.89040 44.03518       
18.19683 27.41149       13.59364 61.87720 15.96245 49.70908 14.22232 12.16813 
21.37929 
1 1 1 3  24 12  o 19.69814 9.871259 -18.54325      15.23761 -40.87572      
17.11056 67.04120       33.49602 17.81978 9.091960 35.10403 16.99051 -17.28425 
19.27021 
1 1 1 3  25 -10 o 38.08057 12.59709 16.98509       10.21686 13.69527       
14.55902 20.17716       14.34108 35.63411 14.40901 40.14713 14.80195 -4.513012 
20.65714 
1 1 1 3  25 -7  o 67.74893 7.513271 43.78983       9.159342 43.60253       
11.19184 44.16971       15.93881 66.85423 9.406874 65.15151 13.79621 1.702713 
16.69804 
1 1 1 3  25 -4  o 29.35215 10.43002 7.069794       7.038960 9.275287       
8.347956 1.644380       13.09313 32.82871 11.38216 31.40757 13.26474 1.421135 
17.47876 
1 1 1 3  25 -1  o 65.03944 10.06182 40.18106       11.59068 43.30228       
17.00463 37.47254       15.84060 66.54980 14.38061 61.86280 14.28003 4.687000 
20.26626 
1 1 1 3  25 2   o 160.4351 7.130787 237.5261       20.93848 238.4791       
30.37832 236.6636       28.89994 159.6721 10.45273 159.2164 9.967687 0.4557037 
14.44349 
1 1 1 3  25 5   o 29.59380 13.31450 -5.761433      15.12136 25.12141       
36.50009 -12.16006      16.61417 57.02449 22.90012 28.67737 13.29284 28.34713 
26.47858 
1 1 1 3  25 8   o 54.98111 11.68331 31.17105       11.39424 30.16972       
18.09820 31.82857       14.66560 51.98949 16.73881 54.16777 14.50384 -2.178284 
22.14835 
1 1 1 3  25 11  o 23.62976 10.25916 3.763187       8.238336 -1.697078      
18.45209 5.122601       9.206924 26.75695 12.86532 25.13298 10.87859 1.623974 
16.84816 
1 1 1 3  26 -11 o 24.74962 11.78030 2.178356       14.64563 0.000000       
0.000000 2.178356       14.64563 ?        ?        24.74962 11.78030 0.000000 
11.78030 
1 1 1 3  26 -8  o 84.32597 11.52318 72.71551       17.31905 86.40157       
18.91809 1.869825       43.04222 92.03968 11.47996 46.15033 21.39336 45.88935 
24.27891 
1 1 1 3  26 -5  o 98.31822 6.715297 90.45703       12.01164 91.55775       
14.84950 88.37367       20.42947 98.34119 8.328506 94.93058 12.02804 3.410606 
14.63003 
1 1 1 3  26 -2  o 69.26506 9.814281 45.74348       12.09365 39.92384       
16.27345 52.92208       18.07390 63.33466 14.36865 73.26409 13.98906 -9.929436 
20.05373 
1 1 1 3  26 1   o 49.73526 14.48411 24.20951       13.98651 28.52081       
16.69643 14.06635       25.60980 53.79827 15.87050 48.14285 19.23542 5.655422 
24.93741 
1 1 1 3  26 4   o 53.15306 11.80629 28.01506       11.18676 35.87486       
16.51814 21.35584       15.20433 59.28697 15.16259 46.90226 15.36011 12.38471 
21.58326 
1 1 1 3  26 7   o 47.02905 12.89961 22.94457       11.43706 13.04041       
18.44081 29.13564       14.57989 41.04594 16.34739 52.34076 14.64418 -11.29483 
21.94742 
1 1 1 3  26 10  o 33.77737 12.15116 13.98023       9.581720 1.556926       
18.73173 18.38284       11.15101 29.73065 13.89286 37.43432 13.14504 -7.703669 
19.12599 
1 1 1 3  27 -9  o 38.13092 12.71213 17.49394       10.39694 22.78635       
14.17923 11.33939       15.29058 41.61365 14.80152 33.92488 14.33168 7.688774 
20.60296 
1 1 1 3  27 -6  o 66.22028 7.954625 41.95907       9.448020 42.68837       
11.27116 40.23564       17.32659 66.17301 9.585487 61.54681 15.41488 4.626202 
18.15214 
1 1 1 3  27 -3  o 41.69951 10.95601 17.14564       8.470362 18.06923       
10.28552 15.19922       14.93146 42.81609 12.40696 41.86951 15.15376 0.9465752 
19.58492 
1 1 1 3  27 0   o 50.01096 13.04533 24.85722       12.06555 14.74820       
15.86481 38.72563       18.58205 42.29337 15.57219 61.66930 16.23919 -19.37594 
22.49899 
1 1 1 3  27 3   o 36.13142 12.89527 11.18376       10.77091 27.44054       
16.07302 -2.067114      14.51117 52.12741 15.61781 30.63364 13.45083 21.49377 
20.61167 
1 1 1 3  27 6   o 51.52685 12.78646 27.27911       12.00131 20.46379       
18.53690 32.19742       15.74713 46.18324 16.85849 55.17442 15.13735 -8.991180 
22.65718 
1 1 1 3  27 9   o 21.07135 9.784709 -4.397810      9.061637 -10.69151      
17.26826 -2.006114      10.64507 26.33679 12.60564 23.94614 10.93009 2.390650 
16.68439 
1 1 1 3  28 -7  o 47.88367 10.32786 23.79764       8.785182 19.41486       
10.55367 33.68814       15.85397 42.30188 12.65110 53.85340 15.34246 -11.55153 
19.88571 
1 1 1 3  28 -4  o 76.19135 7.768707 54.92713       10.68180 64.52926       
12.94679 34.45559       18.90400 82.30711 8.727574 57.34575 16.87865 24.96136 
19.00157 
1 1 1 3  28 -1  o 49.04472 12.80071 23.95755       11.61290 27.90153       
16.90456 20.43292       15.98061 52.73689 16.06563 46.52245 15.75981 6.214443 
22.50502 
1 1 1 3  28 2   o 95.35128 8.856979 85.98254       15.28024 73.83364       
22.30075 96.73383       20.97883 85.90112 14.71371 100.0459 11.67676 -14.14475 
18.78403 
1 1 1 3  28 5   o 36.25325 13.46748 11.03109       11.91575 16.40138       
17.70855 6.587794       16.10780 43.28170 16.34856 36.21939 14.96033 7.062309 
22.16048 
1 1 1 3  28 8   o 39.59838 15.86613 18.64133       17.47780 0.000000       
0.000000 18.64133       17.47780 ?        ?        39.59838 15.86613 0.000000 
15.86613 
1 1 1 3  29 -8  o 52.67733 12.73698 34.01767       12.14496 24.89746       
16.10877 46.02946       18.48689 41.57512 15.61634 55.56930 16.77230 -13.99418 
22.91681 
1 1 1 3  29 -5  o 32.00937 11.21914 9.445893       8.121077 14.22631       
9.642100 -2.223172      15.06457 37.66659 12.22694 30.14682 13.44616 7.519772 
18.17409 
1 1 1 3  29 -2  o 79.29808 7.770287 59.37754       11.13248 66.78539       
13.57878 44.19053       19.44245 83.71815 9.003544 65.08553 16.34434 18.63262 
18.66015 
1 1 1 3  29 1   o 31.52446 12.45032 5.974922       10.61385 -0.2512167     
14.58642 12.98122       15.47332 31.58693 13.68242 40.46675 15.28278 -8.879824 
20.51272 
1 1 1 3  29 4   o 54.16684 13.39517 30.39396       13.20547 0.2479316      
19.19062 57.50652       18.19949 35.35944 15.49846 74.77618 13.80665 -39.41674 
20.75635 
1 1 1 3  29 7   o 37.71138 16.03550 13.10500       19.34862 0.000000       
0.000000 13.10500       19.34862 ?        ?        37.71138 16.03550 0.000000 
16.03550 
1 1 1 3  30 -6  o 14.86322 7.305404 -12.82254      6.910068 -22.30370      
8.006494 14.85820       13.68046 13.96379 7.019278 37.37207 14.30853 -23.40828 
15.93752 
1 1 1 3  30 -3  o 20.33225 9.305522 -4.530658      7.783400 -3.664707      
9.057462 -6.975647      15.21943 22.69815 10.24966 28.43333 13.01286 -5.735174 
16.56473 
1 1 1 3  30 0   o 20.47128 9.690584 -10.44336      9.647478 11.12198       
13.20359 -35.14367      14.13074 37.22049 14.10287 19.52897 9.743794 17.69152 
17.14154 
1 1 1 3  30 3   o 35.15981 13.20512 10.44976       11.51767 -4.427712      
15.98050 26.53194       16.61492 30.23437 13.63713 49.75029 16.04035 -19.51592 
21.05384 
1 1 1 3  30 6   o 26.20094 12.77856 -23.62217      19.94286 0.000000       
0.000000 -23.62217      19.94286 ?        ?        26.20094 12.77856 0.000000 
12.77856 
1 1 1 3  31 -4  o 48.32887 13.02293 25.86929       11.77914 19.04951       
16.14340 33.63413       17.22566 41.90332 15.65395 52.89001 16.23710 -10.98669 
22.55415 
1 1 1 3  31 -1  f 23.35642 10.84656 -7.751446      11.13822 0.3250310      
12.01838 -56.91241      29.65139 28.39673 12.36008 29.07288 14.44123 
-0.6761456     19.00844 
1 1 1 3  31 2   o 41.72883 18.32107 7.250459       26.91703 0.000000       
0.000000 7.250459       26.91703 ?        ?        41.72883 18.32107 0.000000 
18.32107 
1 1 1 4  1  -18 o 12.32786 6.410345 -7.766250      20.52661 0.000000       
0.000000 -7.766250      20.52661 ?        ?        12.32786 6.410345 0.000000 
6.410345 
1 1 1 4  1  -15 o 39.83037 16.22702 22.54490       18.62490 0.000000       
0.000000 22.54490       18.62490 ?        ?        39.83037 16.22702 0.000000 
16.22702 
1 1 1 4  1  -12 o 147.9444 11.16469 205.7498       30.00838 0.000000       
0.000000 205.7498       30.00838 ?        ?        147.9444 11.16469 0.000000 
11.16469 
1 1 1 4  1  -9  o 312.4829 12.22473 897.0690       69.91560 830.3545       
105.0911 950.0443       93.64672 299.1682 19.29585 321.1406 15.93269 -21.97232 
25.02360 
1 1 1 4  1  -6  f 148.0524 7.598377 201.4554       20.52009 235.7044       
36.86015 186.0742       24.70179 159.6104 12.72362 142.0863 9.554312 17.52411 
15.91148 
1 1 1 4  1  -3  o 1224.760 32.18248 13811.53       721.4043 13621.76       
1020.710 14000.94       1019.730 1212.460 45.99669 1229.443 45.31778 -16.98315 
64.57085 
1 1 1 4  1  0   o 402.2440 9.696841 1481.377       71.38850 1441.679       
124.1522 1500.986       87.25623 396.6171 17.10309 404.8514 11.77585 -8.234283 
20.76503 
1 1 1 4  1  3   o 259.2235 7.227903 615.1227       34.29218 559.9177       
41.68912 730.6301       60.30293 247.2940 9.210872 282.4453 11.66530 -35.15126 
14.86335 
1 1 1 4  1  6   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  1  9   o 503.1621 15.45858 2331.317       142.3594 2400.317       
194.5978 2251.875       208.8052 509.2516 20.87840 492.6140 23.15934 16.63763 
31.18113 
1 1 1 4  1  12  o 245.5181 19.37323 590.7598       86.34772 590.7598       
86.34772 0.000000       0.000000 245.5181 19.37323 ?        ?        0.000000 
19.37323 
1 1 1 4  1  15  o 25.03318 11.99422 -10.24172      15.72527 -10.24172      
15.72527 0.000000       0.000000 25.03318 11.99422 ?        ?        0.000000 
11.99422 
1 1 1 4  1  18  o 12.31868 6.407548 -9.366971      21.62846 -9.366971      
21.62846 0.000000       0.000000 12.31868 6.407548 ?        ?        0.000000 
6.407548 
1 1 1 4  2  -19 o 7.723456 4.014752 26.00706       23.74359 0.000000       
0.000000 26.00706       23.74359 ?        ?        7.723456 4.014752 0.000000 
4.014752 
1 1 1 4  2  -16 f 23.01323 11.28309 -0.2231590E-02 16.16312 0.000000       
0.000000 -0.2231590E-02 16.16312 ?        ?        23.01323 11.28309 0.000000 
11.28309 
1 1 1 4  2  -13 o 21.46381 10.32633 -16.10952      11.92936 0.000000       
0.000000 -16.10952      11.92936 ?        ?        21.46381 10.32633 0.000000 
10.32633 
1 1 1 4  2  -10 o 117.3084 10.27848 127.5355       21.84560 0.000000       
0.000000 127.5355       21.84560 ?        ?        117.3084 10.27848 0.000000 
10.27848 
1 1 1 4  2  -7  o 654.5096 26.32386 3999.155       315.3363 0.000000       
0.000000 3999.155       315.3363 ?        ?        654.5096 26.32386 0.000000 
26.32386 
1 1 1 4  2  -4  o 341.9609 11.30553 1071.192       70.75803 1110.577       
101.4810 1033.928       98.71040 348.0186 15.93213 335.7888 16.06158 12.22977 
22.62316 
1 1 1 4  2  -1  o 660.7438 18.05640 4002.057       218.3598 3980.673       
308.9548 4023.400       308.6603 658.4078 25.63844 661.9463 25.47708 -3.538452 
36.14431 
1 1 1 4  2  2   o 739.1670 13.97231 5005.292       189.0249 4989.458       
267.3013 5021.130       267.3419 737.5983 19.80035 739.9405 19.74067 -2.342163 
27.95975 
1 1 1 4  2  5   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  2  8   o 114.9298 8.905042 121.7991       18.58547 131.8027       
24.28228 107.6496       28.87898 119.3303 11.25090 107.1623 15.14626 12.16801 
18.86774 
1 1 1 4  2  11  o 392.7784 13.67460 1434.470       98.30384 1477.893       
130.7986 1378.103       149.0226 396.3731 18.02978 380.0486 21.51248 16.32458 
28.06883 
1 1 1 4  2  14  o 26.46074 12.36789 -8.958277      14.85956 -8.958277      
14.85956 0.000000       0.000000 26.46074 12.36789 ?        ?        0.000000 
12.36789 
1 1 1 4  2  17  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  3  -17 o 17.95914 9.267434 38.73669       25.87254 0.000000       
0.000000 38.73669       25.87254 ?        ?        17.95914 9.267434 0.000000 
9.267434 
1 1 1 4  3  -14 o 109.9430 12.30613 128.1656       24.33798 0.000000       
0.000000 128.1656       24.33798 ?        ?        109.9430 12.30613 0.000000 
12.30613 
1 1 1 4  3  -11 o 141.5529 10.05176 185.9461       25.87239 0.000000       
0.000000 185.9461       25.87239 ?        ?        141.5529 10.05176 0.000000 
10.05176 
1 1 1 4  3  -8  o 839.4135 18.73116 6493.013       287.7724 6599.658       
508.5675 6442.784       349.0228 840.1447 33.07396 834.7535 22.84479 5.391174 
40.19665 
1 1 1 4  3  -5  o 246.7241 6.881091 557.5129       31.07258 442.6372       
45.85880 655.0167       42.24931 219.3848 11.46087 267.3676 8.633806 -47.98282 
14.34902 
1 1 1 4  3  -2  o 1403.180 36.71346 18154.07       942.8599 18050.89       
1333.949 18257.08       1332.862 1393.822 52.29059 1401.899 51.94695 -8.076782 
73.70747 
1 1 1 4  3  1   o 940.4947 24.82196 8120.837       427.2684 8256.329       
604.5960 7985.658       603.9022 946.8125 34.88935 931.0690 35.43858 15.74353 
49.73088 
1 1 1 4  3  4   o 397.8025 8.352177 1449.039       60.81008 1443.934       
85.81846 1454.187       86.17954 396.9793 11.81148 398.3858 11.81930 -1.406555 
16.70949 
1 1 1 4  3  7   o 384.9022 12.06407 1360.493       84.98705 1323.327       
118.1163 1400.389       122.3766 378.9530 17.03006 389.8111 17.15283 -10.85809 
24.17111 
1 1 1 4  3  10  o 386.3094 12.84752 1377.238       90.83706 1367.569       
122.8751 1388.891       134.8898 383.5757 17.50268 385.9873 19.09403 -2.411621 
25.90224 
1 1 1 4  3  13  o 79.06438 17.52658 68.91837       24.69632 68.91837       
24.69632 0.000000       0.000000 79.06438 17.52658 ?        ?        0.000000 
17.52658 
1 1 1 4  3  16  o 25.70696 12.57330 13.19649       19.70961 13.19649       
19.70961 0.000000       0.000000 25.70696 12.57330 ?        ?        0.000000 
12.57330 
1 1 1 4  3  19  o 7.488423 3.892359 13.13832       22.42417 13.13832       
22.42417 0.000000       0.000000 7.488423 3.892359 ?        ?        0.000000 
3.892359 
1 1 1 4  4  -18 o 11.92492 6.199566 -1.052090      18.58203 0.000000       
0.000000 -1.052090      18.58203 ?        ?        11.92492 6.199566 0.000000 
6.199566 
1 1 1 4  4  -15 o 67.94259 16.60453 67.67437       20.47319 0.000000       
0.000000 67.67437       20.47319 ?        ?        67.94259 16.60453 0.000000 
16.60453 
1 1 1 4  4  -12 o 107.6263 13.43426 112.0332       25.88679 0.000000       
0.000000 112.0332       25.88679 ?        ?        107.6263 13.43426 0.000000 
13.43426 
1 1 1 4  4  -9  o 223.8450 8.349319 459.5348       34.20637 470.1489       
70.78848 456.3014       39.07070 224.9608 17.32618 222.9799 9.573640 1.980911 
19.79523 
1 1 1 4  4  -6  o 415.2557 9.141059 1582.077       69.47372 1525.859       
100.8570 1632.837       95.83649 407.1878 13.53328 421.4058 12.42573 -14.21805 
18.37249 
1 1 1 4  4  -3  o 567.4975 16.10222 2952.720       167.2469 3159.790       
238.1474 2751.205       234.9310 586.5652 22.18304 547.2143 23.45711 39.35089 
32.28503 
1 1 1 4  4  0   o 841.0727 22.29514 6490.733       343.2039 6742.369       
485.5397 6239.462       485.1876 856.1688 30.98539 823.4534 32.19306 32.71545 
44.68207 
1 1 1 4  4  3   o 371.0765 7.910510 1260.672       53.72498 1162.236       
75.86723 1359.689       76.09045 356.2007 11.63727 385.2985 10.79007 -29.09781 
15.86984 
1 1 1 4  4  6   o 234.0817 7.129801 502.2197       30.54592 487.3525       
36.59640 536.3665       55.46240 230.5043 8.674630 241.1825 12.60827 -10.67825 
15.30417 
1 1 1 4  4  9   o 433.7342 13.45053 1731.306       106.7754 1732.152       
147.3663 1730.371       154.9235 432.7303 18.60683 432.2589 19.58236 0.4713745 
27.01265 
1 1 1 4  4  12  o 74.26471 13.82073 54.24575       18.09413 36.07242       
21.42579 99.43486       33.78597 59.92313 18.04955 98.53683 19.42447 -38.61369 
26.51597 
1 1 1 4  4  15  o 34.67442 15.55567 13.83313       20.47707 13.83313       
20.47707 0.000000       0.000000 34.67442 15.55567 ?        ?        0.000000 
15.55567 
1 1 1 4  4  18  o 11.79144 6.138431 -11.73088      23.99564 -11.73088      
23.99564 0.000000       0.000000 11.79144 6.138431 ?        ?        0.000000 
6.138431 
1 1 1 4  5  -19 o 6.953879 3.615685 -4.857497      18.39064 0.000000       
0.000000 -4.857497      18.39064 ?        ?        6.953879 3.615685 0.000000 
3.615685 
1 1 1 4  5  -16 f 20.91929 10.38031 -0.6912821     15.16503 0.000000       
0.000000 -0.6912821     15.16503 ?        ?        20.91929 10.38031 0.000000 
10.38031 
1 1 1 4  5  -13 o 31.55047 12.71462 6.116355       11.29483 0.000000       
0.000000 6.116355       11.29483 ?        ?        31.55047 12.71462 0.000000 
12.71462 
1 1 1 4  5  -10 o 329.2576 11.54987 999.7752       69.60191 0.000000       
0.000000 999.7752       69.60191 ?        ?        329.2576 11.54987 0.000000 
11.54987 
1 1 1 4  5  -7  o 296.3534 7.464112 804.4873       40.48521 828.8502       
60.38776 784.5972       54.56367 300.6380 10.97480 292.5444 10.19069 8.093567 
14.97652 
1 1 1 4  5  -4  o 500.0838 11.66470 2293.103       106.7639 2281.263       
130.0031 2317.631       187.1146 498.5488 14.24746 501.7347 20.37629 -3.185944 
24.86329 
1 1 1 4  5  -1  o 775.6378 14.61461 5512.565       207.4697 5523.718       
293.6735 5501.454       293.1402 775.9235 20.67937 774.3577 20.68357 1.565796 
29.24802 
1 1 1 4  5  2   o 152.0380 5.150660 211.5728       14.33255 176.8529       
20.19827 246.7852       20.34104 138.7569 7.987094 164.1926 6.768792 -25.43568 
10.46949 
1 1 1 4  5  5   o 165.7564 5.349531 251.6341       16.22910 285.4465       
22.85906 217.2697       23.04488 176.4885 7.076745 153.7200 8.220766 22.76855 
10.84718 
1 1 1 4  5  8   o 306.0655 8.483346 858.5128       47.52148 869.5736       
56.72281 832.4714       87.03548 307.9386 10.06434 300.4207 15.88562 7.517822 
18.80542 
1 1 1 4  5  11  o 102.5519 10.82985 98.48125       20.01958 97.82322       
25.02494 99.65092       33.36489 101.4887 13.83278 101.0321 18.73335 0.4565964 
23.28700 
1 1 1 4  5  14  o 60.42312 16.96426 45.54152       19.53025 47.18916       
22.47223 40.45564       39.48180 59.69247 18.58235 52.21521 22.56428 7.477264 
29.23098 
1 1 1 4  5  17  o 16.17093 8.357052 1.755187       22.74944 1.755187       
22.74944 0.000000       0.000000 16.17093 8.357052 ?        ?        0.000000 
8.357052 
1 1 1 4  6  -17 o 16.90738 8.791766 37.49311       38.69863 0.000000       
0.000000 37.49311       38.69863 ?        ?        16.90738 8.791766 0.000000 
8.791766 
1 1 1 4  6  -14 f 22.13840 9.989326 -2.399963      8.584291 0.000000       
0.000000 -2.399963      8.584291 ?        ?        22.13840 9.989326 0.000000 
9.989326 
1 1 1 4  6  -11 o 107.6918 9.443749 108.0736       18.42585 0.000000       
0.000000 108.0736       18.42585 ?        ?        107.6918 9.443749 0.000000 
9.443749 
1 1 1 4  6  -8  o 324.4209 8.031184 964.5273       47.68665 979.1149       
71.28537 952.7121       64.15500 326.5849 11.92603 322.2364 10.87796 4.348541 
16.14188 
1 1 1 4  6  -5  o 501.3545 20.09351 2325.678       184.3780 2325.678       
184.3780 0.000000       0.000000 501.3545 20.09351 ?        ?        0.000000 
20.09351 
1 1 1 4  6  -2  o 818.2352 15.31535 6138.959       229.3577 6351.891       
325.0615 5927.854       323.6646 831.5276 21.35898 803.1963 22.01735 28.33130 
30.67523 
1 1 1 4  6  1   o 171.1460 5.444618 268.1037       17.05464 271.6712       
24.16931 264.5659       24.06880 172.2631 7.665907 169.9949 7.735888 2.268250 
10.89083 
1 1 1 4  6  4   o 249.2039 6.240695 568.8100       28.46401 560.1720       
40.24892 577.4525       40.25946 247.1930 8.896305 250.9834 8.764244 -3.790405 
12.48824 
1 1 1 4  6  7   o 382.3666 9.545815 1339.962       66.80383 1332.318       
80.66080 1356.658       119.2026 381.1403 11.56297 384.1187 16.95555 -2.978485 
20.52298 
1 1 1 4  6  10  f 161.8416 9.564572 241.8933       28.20532 268.3238       
36.91813 204.8362       43.71423 170.0713 11.93603 147.4964 16.47466 22.57487 
20.34412 
1 1 1 4  6  13  o 117.0571 11.84054 137.8651       25.01866 140.0945       
30.58734 133.3585       43.48790 115.1560 14.85930 102.2608 23.69870 12.89520 
27.97190 
1 1 1 4  6  16  o 19.54888 9.893862 -8.636058      17.51283 -6.546356      
19.07149 -19.87559      44.22996 20.12567 10.20100 21.41896 11.09845 -1.293295 
15.07435 
1 1 1 4  6  19  o ?        ?        -15.57310      20.47211 -15.57310      
20.47211 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 4  7  -18 o 10.96431 5.696081 8.661984       14.46772 0.000000       
0.000000 8.661984       14.46772 ?        ?        10.96431 5.696081 0.000000 
5.696081 
1 1 1 4  7  -15 o 21.75083 10.00168 -0.9397626     9.137581 0.000000       
0.000000 -0.9397626     9.137581 ?        ?        21.75083 10.00168 0.000000 
10.00168 
1 1 1 4  7  -12 o 63.21517 11.32834 39.31776       12.62535 0.000000       
0.000000 39.31776       12.62535 ?        ?        63.21517 11.32834 0.000000 
11.32834 
1 1 1 4  7  -9  o 139.9772 6.728273 179.6393       17.23730 142.5609       
28.06629 202.0956       21.84209 123.7877 12.56195 148.1889 8.083771 -24.40115 
14.93820 
1 1 1 4  7  -6  o 485.1624 9.899974 2157.310       87.90823 2165.909       
125.7141 2149.082       122.9732 485.7448 14.14059 483.8811 13.88556 1.863770 
19.81830 
1 1 1 4  7  -3  o 215.2171 7.282473 424.3099       28.68561 508.6129       
54.29830 391.6721       33.78514 235.0433 12.66884 206.7203 8.929647 28.32301 
15.49961 
1 1 1 4  7  0   o 121.7680 5.254951 135.7225       11.71144 95.25292       
16.53902 176.4224       16.58603 101.5899 8.987850 138.8209 6.527982 -37.23104 
11.10837 
1 1 1 4  7  3   o 771.3044 20.77011 5490.176       293.2061 5480.649       
414.2013 5499.745       415.1124 767.3734 29.49146 768.7031 29.50521 -1.329712 
41.71695 
1 1 1 4  7  6   f 683.4123 13.09518 4285.465       163.7958 4218.692       
231.2507 4352.693       232.0358 677.1420 18.65928 687.8572 18.43097 -10.71521 
26.22726 
1 1 1 4  7  9   f 211.1740 7.191604 408.9615       27.79550 379.2187       
32.44220 491.0565       53.89871 203.2484 8.721170 230.5176 12.82590 -27.26923 
15.51008 
1 1 1 4  7  12  o 146.2879 10.56177 204.9317       28.08819 211.0466       
35.92394 195.3135       45.05431 146.4073 13.56039 136.8676 18.45633 9.539719 
22.90241 
1 1 1 4  7  15  o 34.39856 15.15808 19.54078       18.57758 4.949974       
20.94922 73.25829       40.19632 29.65122 14.10653 42.50392 20.01608 -12.85270 
24.48750 
1 1 1 4  7  18  o 11.21309 5.839510 52.19281       28.59385 52.19281       
28.59385 0.000000       0.000000 11.21309 5.839510 ?        ?        0.000000 
5.839510 
1 1 1 4  8  -19 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  8  -16 o 23.45328 11.11010 16.78403       12.72541 0.000000       
0.000000 16.78403       12.72541 ?        ?        23.45328 11.11010 0.000000 
11.11010 
1 1 1 4  8  -13 o 47.15931 12.28515 23.32976       10.70964 0.000000       
0.000000 23.32976       10.70964 ?        ?        47.15931 12.28515 0.000000 
12.28515 
1 1 1 4  8  -10 o 96.85995 19.06088 91.12017       32.58722 0.000000       
0.000000 91.12017       32.58722 ?        ?        96.85995 19.06088 0.000000 
19.06088 
1 1 1 4  8  -7  o 49.51754 7.038295 22.90818       6.199212 31.73964       
9.759426 16.93462       8.026474 58.09409 9.507746 42.14964 10.45516 15.94445 
14.13180 
1 1 1 4  8  -4  o 539.7310 15.93937 2680.363       157.4552 2656.760       
224.8330 2703.080       220.5785 535.7994 22.92711 540.6146 22.29293 -4.815125 
31.97854 
1 1 1 4  8  -1  o 164.0315 5.617755 246.3531       16.86547 253.7913       
24.15636 239.2790       23.55767 166.4466 7.929542 161.6170 7.964107 4.829651 
11.23853 
1 1 1 4  8  2   o 813.3012 15.50098 6082.389       230.7379 5905.256       
326.3823 6259.371       326.2430 799.3150 22.31003 823.1682 21.65430 -23.85321 
31.09094 
1 1 1 4  8  5   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  8  8   o 290.4229 10.24040 774.1369       54.43224 697.9266       
74.79258 859.9583       79.36871 274.9069 14.92087 305.6859 14.18618 -30.77893 
20.58835 
1 1 1 4  8  11  o 173.7473 9.989325 282.0671       31.63231 285.4299       
40.94154 277.0866       49.82508 173.5676 12.98206 169.3716 16.27341 4.195984 
20.81724 
1 1 1 4  8  14  o 67.22466 16.13570 56.96748       19.60081 69.29214       
22.68825 20.70184       38.91895 72.90746 17.26871 43.87337 20.33963 29.03408 
26.68162 
1 1 1 4  8  17  o 15.42327 7.968572 -3.781167      20.37667 -11.20504      
21.98688 41.40699       54.24510 15.16715 7.857836 16.17820 8.425139 -1.011045 
11.52079 
1 1 1 4  9  -17 o 14.87082 7.570565 1.111869       11.35106 0.000000       
0.000000 1.111869       11.35106 ?        ?        14.87082 7.570565 0.000000 
7.570565 
1 1 1 4  9  -14 o 33.01302 11.84036 11.68384       9.091347 0.000000       
0.000000 11.68384       9.091347 ?        ?        33.01302 11.84036 0.000000 
11.84036 
1 1 1 4  9  -11 o 203.7044 7.961395 385.0764       29.68233 389.8704       
56.06258 383.2091       34.98867 200.7076 15.37862 202.6426 9.433832 -1.935074 
18.04160 
1 1 1 4  9  -8  o 104.9126 7.210557 101.3658       13.76132 105.1499       
21.01253 98.52381       18.20987 106.4350 10.94245 103.1471 9.761990 3.287933 
14.66403 
1 1 1 4  9  -5  o 637.2920 14.74969 3726.926       172.0402 3495.809       
306.3967 3833.343       207.9085 615.1864 27.21253 645.9523 17.58585 -30.76587 
32.40037 
1 1 1 4  9  -2  o 660.7281 18.60712 4024.559       225.0145 3969.491       
320.0457 4078.389       316.4223 653.6413 26.75248 662.7922 26.08443 -9.150940 
37.36432 
1 1 1 4  9  1   o 305.4979 10.48021 856.0911       58.59853 890.7795       
84.27579 823.6234       81.53387 311.2618 14.79342 299.2902 14.88460 11.97162 
20.98563 
1 1 1 4  9  4   o 328.8855 7.460300 990.6698       44.90652 972.2703       
63.69287 1008.857       63.32356 325.6747 10.68558 331.7591 10.42879 -6.084381 
14.93122 
1 1 1 4  9  7   f 355.8737 7.816911 1160.399       50.91426 1239.909       
71.93600 1080.590       72.07147 367.6661 10.69016 343.1728 11.47472 24.49332 
15.68275 
1 1 1 4  9  10  o 122.3018 6.983510 137.9335       15.56718 139.4742       
17.50107 132.0948       34.06852 122.8667 7.823262 117.7074 16.24707 5.159309 
18.03249 
1 1 1 4  9  13  o 72.89017 8.467730 51.82598       11.08602 47.38102       
11.77479 86.51974       32.89613 69.08043 9.570064 82.20115 21.58804 -13.12072 
23.61419 
1 1 1 4  9  16  o 28.24649 13.87842 76.76682       24.86852 68.22931       
28.29426 105.7583       52.13959 24.97733 12.63358 22.30969 11.57301 2.667641 
17.13307 
1 1 1 4  10 -18 o ?        ?        16.54284       42.17199 0.000000       
0.000000 16.54284       42.17199 ?        ?        ?        ?        0.000000 
?        
1 1 1 4  10 -15 o 24.02639 10.75801 6.141624       9.743926 0.000000       
0.000000 6.141624       9.743926 ?        ?        24.02639 10.75801 0.000000 
10.75801 
1 1 1 4  10 -12 o 25.26478 9.881053 3.990284       6.627551 -16.15506      
18.16180 7.085042       7.118439 28.50177 13.43197 29.06094 10.47141 
-0.5591660     17.03139 
1 1 1 4  10 -9  o 236.5397 7.177441 513.5391       31.07292 494.0694       
46.96367 528.6984       41.44028 231.5388 11.08230 239.7463 9.444141 -8.207504 
14.56054 
1 1 1 4  10 -6  o 347.9668 8.371315 1109.257       53.31382 1171.070       
76.57382 1051.102       74.27307 357.3427 11.70812 338.5270 11.98753 18.81567 
16.75652 
1 1 1 4  10 -3  o 830.0556 15.67402 6324.581       238.1201 6340.904       
337.5777 6308.415       335.9336 829.8360 22.22660 827.7191 22.17492 2.116882 
31.39664 
1 1 1 4  10 0   o 222.2832 6.236316 452.4708       25.37133 419.1344       
36.12946 484.9038       35.63657 213.8506 9.230869 230.0455 8.463964 -16.19485 
12.52388 
1 1 1 4  10 3   o 562.8273 11.20365 2903.443       115.4099 2946.688       
163.6499 2860.656       162.7822 566.5643 15.78185 558.2155 15.93296 8.348816 
22.42602 
1 1 1 4  10 6   o 336.3531 8.927305 1036.604       54.95715 1032.375       
66.76231 1045.494       96.79201 335.5650 10.87042 337.3528 15.67641 -1.787872 
19.07658 
1 1 1 4  10 9   o 218.3575 9.537796 438.6161       38.11750 455.4599       
51.85215 418.8110       56.22565 221.6827 12.83479 212.1537 14.56851 9.528961 
19.41580 
1 1 1 4  10 12  o 38.86184 10.29174 15.04479       7.436059 15.46076       
7.745011 10.14071       26.59305 39.36197 10.54034 44.64351 18.88227 -5.281544 
21.62496 
1 1 1 4  10 15  f 16.77244 7.841124 -1.973801      5.977739 -1.973801      
5.977739 0.000000       0.000000 16.77244 7.841124 ?        ?        0.000000 
7.841124 
1 1 1 4  10 18  o 8.749179 4.556534 -19.08606      18.51043 -16.04210      
19.75234 -41.03462      53.03980 8.809149 4.586993 ?        ?        0.000000 
4.586993 
1 1 1 4  11 -16 o 27.93179 12.13402 26.63479       11.53798 0.000000       
0.000000 26.63479       11.53798 ?        ?        27.93179 12.13402 0.000000 
12.13402 
1 1 1 4  11 -13 o 44.90206 11.81723 21.54884       9.843643 38.95091       
24.29429 18.13071       10.76708 55.05914 19.39691 41.05054 12.87622 14.00860 
23.28169 
1 1 1 4  11 -10 o 262.1169 8.307960 635.3736       39.85638 689.5118       
68.92591 608.1777       48.85198 270.1507 13.98810 255.6738 10.43969 14.47688 
17.45434 
1 1 1 4  11 -7  o 192.0215 6.606533 337.8279       23.21838 334.8776       
33.49030 340.5583       32.21813 190.8132 9.620603 192.6914 9.135443 -1.878159 
13.26696 
1 1 1 4  11 -4  o 370.6732 7.182275 1258.068       48.72610 1237.424       
62.76377 1289.385       77.30463 367.5487 9.330089 375.1055 11.26014 -7.556793 
14.62331 
1 1 1 4  11 -1  o 707.6152 19.10825 4600.274       247.4722 4754.694       
349.9021 4445.720       350.0551 718.0659 26.62403 694.1556 27.55314 23.91028 
38.31468 
1 1 1 4  11 2   o 832.1678 15.79078 6353.821       240.5043 6230.300       
340.4685 6476.843       339.7813 822.9133 22.60552 839.1317 22.12386 -16.21838 
31.63028 
1 1 1 4  11 5   o 349.5896 7.850048 1119.305       50.22723 1158.929       
71.41063 1080.511       70.65941 355.5859 10.97261 343.3313 11.24471 12.25464 
15.71120 
1 1 1 4  11 8   o 448.5433 13.56946 1854.906       111.3975 1937.688       
155.7034 1768.099       159.4429 456.9495 18.61751 436.0369 19.97898 20.91257 
27.30882 
1 1 1 4  11 11  o 46.32307 14.98969 20.85808       14.49965 14.33622       
17.78003 33.80699       25.05321 42.88425 16.33749 57.95129 19.73218 -15.06703 
25.61782 
1 1 1 4  11 14  o 37.30581 11.26311 16.49072       8.335853 14.02771       
8.623837 51.53204       32.52801 34.40931 11.57761 47.36764 20.47522 -12.95833 
23.52182 
1 1 1 4  11 17  o 11.86546 5.970991 -2.638528      5.876148 -2.359241      
5.923728 -19.81526      46.45576 11.95674 6.014103 13.58289 7.073373 -1.626149 
9.284506 
1 1 1 4  12 -17 o 13.04911 6.663547 5.816175       9.360825 0.000000       
0.000000 5.816175       9.360825 ?        ?        13.04911 6.663547 0.000000 
6.663547 
1 1 1 4  12 -14 o 49.89643 11.41973 30.36742       10.20335 -3.053704      
27.48796 35.70823       10.98841 30.69968 14.97920 54.26986 11.42422 -23.57018 
18.83850 
1 1 1 4  12 -11 o 106.8274 7.984793 107.3565       15.49899 107.4084       
25.98189 107.3277       19.31120 104.0362 14.00059 105.9713 10.07798 -1.935112 
17.25057 
1 1 1 4  12 -8  o 420.9344 9.372102 1628.280       72.20376 1716.662       
104.4681 1547.446       99.90756 431.3112 13.23380 409.4769 13.33093 21.83429 
18.78423 
1 1 1 4  12 -5  o 414.0246 8.867565 1570.615       67.19530 1696.356       
96.32574 1451.427       93.78233 430.0374 12.23849 397.7314 12.88317 32.30597 
17.76954 
1 1 1 4  12 -2  o 240.5907 6.470405 529.9125       28.49172 532.2307       
40.76921 527.6994       39.83383 241.0679 9.240265 240.0431 9.066810 1.024887 
12.94564 
1 1 1 4  12 1   o 415.3874 8.794746 1580.117       66.86287 1600.061       
95.18221 1560.688       93.94665 417.8539 12.44580 412.6812 12.43822 5.172729 
17.59566 
1 1 1 4  12 4   o 668.6230 13.05704 4099.432       159.7844 4088.814       
226.5391 4109.943       225.4038 667.0665 18.55520 668.8085 18.41412 -1.742004 
26.14145 
1 1 1 4  12 7   o 365.4838 8.093284 1224.904       54.13789 1273.194       
76.96373 1177.609       76.16754 372.2583 11.29623 357.9701 11.62558 14.28818 
16.20984 
1 1 1 4  12 10  o 173.6633 9.623670 281.9759       30.46886 270.3636       
39.82683 298.3636       47.31259 168.5688 13.00957 176.1545 14.81238 -7.585678 
19.71434 
1 1 1 4  12 13  o 39.22633 11.42811 16.49744       8.705616 19.04733       
9.092958 -11.53369      30.14843 42.04186 11.48969 35.93023 17.04375 6.111637 
20.55486 
1 1 1 4  12 16  o 18.90099 8.809947 5.468394       7.457435 6.305027       
7.569227 -22.22912      43.55165 19.33375 8.965507 18.82252 9.780756 0.5112267 
13.26814 
1 1 1 4  13 -15 o 14.16367 6.927468 -6.495358      5.983172 -24.95725      
26.17619 -5.477633      6.145873 21.13766 10.82134 14.76577 7.177262 6.371891 
12.98517 
1 1 1 4  13 -12 o 70.84202 9.063203 48.94850       11.48178 36.96624       
21.74900 53.57832       13.51922 56.98309 18.34992 73.51468 10.33303 -16.53159 
21.05923 
1 1 1 4  13 -9  o 33.76991 13.10112 6.890781       11.57872 0.000000       
0.000000 6.890781       11.57872 ?        ?        33.76991 13.10112 0.000000 
13.10112 
1 1 1 4  13 -6  o 355.0092 8.528077 1155.491       55.41140 1221.295       
79.72870 1094.010       77.06623 364.6516 11.94616 345.0994 12.20145 19.55219 
17.07589 
1 1 1 4  13 -3  o 381.6969 8.451579 1334.372       59.04252 1283.893       
84.39423 1382.765       82.63115 374.2324 12.32148 388.4126 11.62364 -14.18018 
16.93895 
1 1 1 4  13 0   o 681.5032 13.30700 4257.065       165.9803 4160.250       
235.3566 4352.859       234.1117 673.1378 19.10355 688.6057 18.57565 -15.46790 
26.64583 
1 1 1 4  13 3   o 381.9651 8.536799 1336.270       59.67977 1231.199       
84.79751 1439.394       84.00791 366.4551 12.64311 396.2885 11.58245 -29.83331 
17.14647 
1 1 1 4  13 6   f 553.6358 11.13394 2813.874       112.8188 2764.948       
160.0190 2862.230       159.0847 547.8876 15.95775 557.5250 15.59035 -9.637390 
22.30939 
1 1 1 4  13 9   o 113.3095 9.776829 119.7317       20.07704 94.07405       
26.14248 156.6234       31.34746 99.03566 14.88298 128.7216 13.50718 -29.68590 
20.09844 
1 1 1 4  13 12  o 101.7371 11.74647 103.9223       21.47034 122.1028       
27.08112 73.15739       35.22839 108.4784 13.96426 75.36819 23.23395 33.11022 
27.10751 
1 1 1 4  13 15  o 21.85990 9.640314 5.724644       7.528657 4.675186       
7.687100 30.39824       37.27317 21.21819 9.524097 25.66869 13.12301 -4.450493 
16.21486 
1 1 1 4  14 -16 o 13.80238 6.880632 -4.117271      6.982606 11.46226       
33.67882 -4.817044      7.137700 17.29103 8.977404 13.70819 6.852642 3.582834 
11.29391 
1 1 1 4  14 -13 o 70.42030 7.432941 49.52959       9.435283 73.43758       
24.53145 45.37878       10.22158 71.70540 18.55136 66.46568 8.604541 5.239716 
20.44972 
1 1 1 4  14 -10 o 32.29802 9.051917 10.03792       5.565690 10.02551       
11.44714 10.04176       6.369209 35.76303 13.21690 32.54713 9.849462 3.215904 
16.48327 
1 1 1 4  14 -7  o 373.3096 8.599976 1279.554       58.75906 1281.898       
84.76505 1277.385       81.52531 372.9816 12.41712 372.4170 11.96065 0.5646057 
17.24071 
1 1 1 4  14 -4  o 120.7604 5.450671 133.5222       12.04711 136.1484       
15.26501 129.1856       19.61625 121.7295 6.879787 118.3775 9.124323 3.352005 
11.42737 
1 1 1 4  14 -1  o 568.4494 11.16387 2961.194       116.1489 2974.719       
165.2441 2947.986       163.2921 569.3433 15.85782 566.7907 15.74106 2.552551 
22.34393 
1 1 1 4  14 2   o 234.0312 8.857264 501.6981       37.93863 540.8544       
53.31999 461.5470       53.99300 242.8952 11.99396 223.9499 13.23155 18.94536 
17.85858 
1 1 1 4  14 5   o 893.2704 24.24175 7397.961       396.3285 7276.248       
564.1825 7516.542       556.8752 879.7006 35.04099 894.8062 34.00326 -15.10553 
48.82717 
1 1 1 4  14 8   o 263.8555 10.00616 642.4892       48.32167 598.3149       
65.97666 693.6040       70.97063 253.1389 14.29893 272.6180 14.27344 -19.47908 
20.20372 
1 1 1 4  14 11  f 59.35086 14.65505 36.36246       15.82430 42.13373       
19.69995 25.86581       26.56776 63.10851 16.76968 52.77082 20.00259 10.33769 
26.10222 
1 1 1 4  14 14  o 30.59135 14.03367 15.52462       17.84547 18.19053       
20.49204 7.157108       36.30443 31.30456 14.59560 29.64337 14.90730 1.661192 
20.86286 
1 1 1 4  14 17  o 10.29230 5.357667 -22.04482      17.59787 -19.12788      
19.11984 -38.20939      45.00940 10.42039 5.425427 10.69052 5.557615 
-0.2701235     7.766746 
1 1 1 4  15 -17 o 10.00290 5.196802 -17.75908      42.88971 0.000000       
0.000000 -17.75908      42.88971 ?        ?        10.00290 5.196802 0.000000 
5.196802 
1 1 1 4  15 -14 o 34.47558 11.64137 17.47368       8.719381 24.26840       
22.81364 16.31134       9.435747 31.79406 15.00505 32.65353 12.01140 
-0.8594666     19.22044 
1 1 1 4  15 -11 o 72.05917 6.771457 48.94152       8.825831 56.28111       
18.09423 46.65011       10.11010 74.23302 13.82662 69.92167 8.046907 4.311348 
15.99776 
1 1 1 4  15 -8  o 199.3492 6.794079 365.6886       24.78868 361.8331       
36.09982 369.1285       34.09869 197.4105 10.02430 199.7979 9.324777 -2.387360 
13.69080 
1 1 1 4  15 -5  o 407.7072 9.021350 1524.421       67.31755 1608.640       
96.92491 1445.938       93.56665 418.3847 12.65760 396.6318 12.88918 21.75290 
18.06504 
1 1 1 4  15 -2  o 380.9958 13.02929 1331.754       90.85513 1330.652       
132.9189 1332.721       124.4736 379.7981 19.18376 380.7086 17.86390 
-0.9104614     26.21327 
1 1 1 4  15 1   o 611.7328 17.41454 3438.811       194.9765 3609.297       
279.9095 3278.121       271.7484 625.4539 24.45197 595.9764 24.91321 29.47742 
34.90798 
1 1 1 4  15 4   o 605.1810 12.15675 3361.823       134.6514 3304.330       
191.3970 3418.164       189.4694 599.0148 17.45779 609.3465 16.98894 -10.33173 
24.35977 
1 1 1 4  15 7   o 161.8226 6.083738 240.1968       18.01847 244.6659       
26.14577 236.1544       24.86628 162.8797 8.803221 160.0526 8.519341 2.827118 
12.25055 
1 1 1 4  15 10  o 88.37395 8.380826 73.55744       13.39353 78.65993       
15.16511 55.46587       28.55568 91.14973 9.217036 72.25251 20.59301 18.89722 
22.56160 
1 1 1 4  15 13  o 25.34124 10.48493 4.694452       7.931400 4.183341       
8.207197 11.91816       30.85438 25.15498 10.55640 36.58733 17.32257 -11.43234 
20.28569 
1 1 1 4  15 16  o 18.60598 9.022264 15.99797       9.557544 12.81548       
9.803739 76.98602       42.91717 17.50939 8.624542 16.51174 8.593258 0.9976559 
12.17484 
1 1 1 4  16 -15 o 22.14314 9.621703 8.113803       7.258328 41.61683       
26.29713 5.350973       7.551679 25.06943 12.61756 20.31780 9.247571 4.751633 
15.64354 
1 1 1 4  16 -12 o 33.62784 9.782969 11.73648       6.383676 5.182211       
15.20593 13.13878       7.033502 32.65084 14.05666 35.39214 10.26096 -2.741302 
17.40336 
1 1 1 4  16 -9  o 107.8697 7.224465 108.1763       14.18066 111.9053       
21.51913 105.3140       18.85322 108.6374 10.97314 105.7174 9.857543 2.920021 
14.75062 
1 1 1 4  16 -6  o 531.5698 12.97613 2608.617       126.2449 2746.559       
236.2385 2553.477       149.3608 539.8232 23.91061 524.9241 15.54647 14.89917 
28.52034 
1 1 1 4  16 -3  o 296.6295 7.901862 806.2365       42.89949 850.7048       
61.89796 765.1323       59.51055 304.5103 11.10621 288.7790 11.25952 15.73135 
15.81533 
1 1 1 4  16 0   o 1344.977 24.78174 16718.53       610.0353 16929.23       
864.3679 16509.43       861.0820 1346.807 35.06588 1329.771 35.38013 17.03687 
49.81335 
1 1 1 4  16 3   o 514.2252 10.72875 2425.539       100.9743 2586.221       
144.1389 2270.695       141.4963 530.4139 14.84765 496.8962 15.55862 33.51764 
21.50636 
1 1 1 4  16 6   o 279.7691 7.294230 718.2670       37.34974 695.8317       
53.80714 739.1289       51.88625 274.9267 10.69337 283.4567 10.00132 -8.530029 
14.64153 
1 1 1 4  16 9   o 21.71269 6.736024 4.336714       2.955786 -23.34550      
7.731133 9.075744       3.198803 13.70463 6.890163 30.87182 5.875965 -17.16720 
9.055458 
1 1 1 4  16 12  o 68.10792 10.97871 48.66896       13.22013 46.24897       
14.52448 60.35623       31.91910 65.03633 12.65759 62.41030 22.20681 2.626030 
25.56085 
1 1 1 4  16 15  o 32.72946 11.43832 21.41514       8.438573 23.94326       
8.663337 -25.41939      37.28801 34.87393 11.60295 20.53626 10.61602 14.33768 
15.72668 
1 1 1 4  17 -16 o 10.93691 5.578789 -6.041780      6.409445 -1.998569      
30.75761 -6.225325      6.553312 12.86412 6.698279 10.96903 5.599247 1.895085 
8.730321 
1 1 1 4  17 -13 o 44.66105 9.957150 23.32696       7.931453 31.43974       
19.21602 21.66101       8.707812 40.74438 16.52638 41.65617 11.18545 
-0.9117966     19.95584 
1 1 1 4  17 -10 f 60.99095 9.203672 35.84801       9.954221 55.25539       
14.88688 20.15417       13.38705 75.23598 11.14849 45.18527 14.38034 30.05071 
18.19569 
1 1 1 4  17 -7  f 74.99499 7.535897 52.34774       10.20372 48.55269       
14.18058 56.42231       14.69357 71.45582 11.21198 77.26952 10.67498 -5.813698 
15.48108 
1 1 1 4  17 -4  o 129.7767 8.019425 155.0458       18.95462 142.5354       
21.89632 192.4484       37.86051 124.2296 9.707380 143.7779 14.58959 -19.54828 
17.52397 
1 1 1 4  17 -1  o 250.3196 6.911634 573.9666       31.66533 590.9338       
45.64821 558.2294       43.96242 253.8678 9.824440 246.7471 9.734666 7.120605 
13.83052 
1 1 1 4  17 2   o 72.09316 7.719115 48.16903       10.02691 38.68721       
14.48535 56.89190       13.89354 63.76915 12.85503 78.13666 9.940187 -14.36751 
16.24990 
1 1 1 4  17 5   o 24.30520 10.03658 1.486154       7.247060 18.14051       
10.85073 -11.92548      9.737236 43.91328 12.74860 20.44091 9.693343 23.47237 
16.01523 
1 1 1 4  17 8   o 127.7239 6.341136 150.3353       14.82339 140.7649       
21.79114 158.5783       20.22341 122.6314 9.790516 130.5484 8.510520 -7.917000 
12.97240 
1 1 1 4  17 11  o 71.64552 10.13386 51.00669       12.91765 43.83346       
14.51178 78.38083       28.34874 64.93432 12.66549 81.63975 19.28037 -16.70543 
23.06832 
1 1 1 4  17 14  o 34.29911 13.09221 21.09269       11.43180 18.06507       
12.01537 50.00893       37.13278 31.61662 12.97441 32.06700 15.96657 
-0.4503803     20.57344 
1 1 1 4  18 -14 o 52.65358 16.50278 63.10285       17.69012 0.000000       
0.000000 63.10285       17.69012 ?        ?        52.65358 16.50278 0.000000 
16.50278 
1 1 1 4  18 -11 o 78.54770 24.77778 93.52911       39.81172 0.000000       
0.000000 93.52911       39.81172 ?        ?        78.54770 24.77778 0.000000 
24.77778 
1 1 1 4  18 -8  o 234.7845 7.840302 510.4311       33.69074 538.4722       
53.61371 492.1321       43.31030 238.8187 12.30775 229.5594 10.30832 9.259277 
16.05435 
1 1 1 4  18 -5  o 181.7390 5.763021 303.0129       19.16932 308.1452       
24.35502 294.6572       31.07603 183.1368 7.266150 178.5782 9.542536 4.558609 
11.99404 
1 1 1 4  18 -2  o 281.7112 7.409973 727.4568       38.20579 727.6918       
55.14778 727.2402       52.97970 281.5033 10.70376 281.4532 10.28478 
0.5007935E-01  14.84409 
1 1 1 4  18 1   o 161.9925 6.430890 240.4134       19.06665 255.1858       
27.54032 226.8153       26.42299 166.5567 9.068547 156.9801 9.237350 9.576645 
12.94477 
1 1 1 4  18 4   o 100.4770 6.874866 93.04266       12.56673 92.04825       
18.47678 93.89862       17.14223 99.49796 10.29513 100.6316 9.416803 -1.133636 
13.95227 
1 1 1 4  18 7   f 119.6204 6.454969 132.1072       14.07983 132.8996       
20.71057 131.4263       19.19899 119.3590 9.560690 118.8443 8.890982 0.5147324 
13.05589 
1 1 1 4  18 10  o 128.4433 6.343215 153.8159       14.91178 156.3309       
22.69735 151.9061       19.77938 127.5439 9.798050 126.4080 8.600417 1.135864 
13.03721 
1 1 1 4  18 13  o 20.32689 9.681587 -6.132615      9.926650 -11.15563      
10.47919 37.76571       30.97916 19.16624 9.329020 38.45256 17.93419 -19.28632 
20.21548 
1 1 1 4  18 16  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  19 -15 o 12.37846 6.222468 -5.881910      6.293178 -43.66712      
22.52795 -2.683719      6.554101 14.10873 7.325482 13.38626 6.672074 0.7224722 
9.908545 
1 1 1 4  19 -12 o 17.94206 8.554263 -7.325348      7.790349 2.075433       
12.20086 -13.79602      10.12239 26.95720 12.05652 18.60400 9.080146 8.353201 
15.09333 
1 1 1 4  19 -9  o 81.53343 10.71307 64.17338       15.59967 71.24717       
17.36614 34.61277       35.50043 85.71355 11.34904 60.49653 23.07623 25.21702 
25.71601 
1 1 1 4  19 -6  o 82.75935 6.577769 63.40249       9.881128 57.33627       
11.70488 78.44751       18.43335 78.39861 8.282776 91.21593 11.28199 -12.81732 
13.99599 
1 1 1 4  19 -3  o 234.4418 7.055938 504.4598       30.27597 543.6490       
43.92055 468.9770       41.79209 243.0358 9.873907 225.6964 10.11722 17.33940 
14.13690 
1 1 1 4  19 0   o 233.0806 7.711196 498.3644       32.89548 499.8728       
53.10440 497.4253       41.90312 232.6409 12.51805 232.6833 9.839491 
-0.4244995E-01 15.92222 
1 1 1 4  19 3   o 123.6059 6.628159 140.5793       14.94014 126.5071       
21.80380 153.0338       20.51237 116.7629 10.30864 128.7305 8.758217 -11.96765 
13.52681 
1 1 1 4  19 6   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  19 9   o 118.6796 6.506471 131.1454       14.07897 116.4750       
21.18690 142.7462       18.84037 110.2429 10.63231 123.1385 8.409925 -12.89561 
13.55628 
1 1 1 4  19 12  o 19.14395 9.530972 -25.04824      13.21663 -27.05372      
14.97418 -17.97781      28.11623 20.37361 10.14345 30.05128 14.76348 -9.677666 
17.91228 
1 1 1 4  19 15  o 19.00695 9.743913 55.39643       21.99155 55.13783       
25.42116 56.16555       43.84113 18.09862 9.333200 16.61576 8.647991 1.482857 
12.72385 
1 1 1 4  20 -13 o 27.63172 12.79233 7.941513       15.31696 8.850957       
16.62704 2.843096       39.36812 28.17933 13.14143 29.42892 14.88721 -1.249594 
19.85765 
1 1 1 4  20 -10 o 15.26094 7.472660 -12.76415      7.021252 -18.58123      
9.487489 -5.720706      10.43978 17.20485 8.476426 23.21065 10.67949 -6.005800 
13.63456 
1 1 1 4  20 -7  o 32.59972 12.54532 6.877243       10.55050 2.488896       
11.21495 40.65403       31.11402 30.00601 12.44569 64.99600 21.99050 -34.99000 
25.26810 
1 1 1 4  20 -4  o 308.1377 7.007577 872.9073       39.52037 890.4927       
50.91534 846.2546       62.68204 310.7753 8.951458 302.2781 11.32995 8.497192 
14.43940 
1 1 1 4  20 -1  o 220.3791 6.950440 445.8291       28.03439 423.6024       
40.52392 466.2300       38.82392 214.4143 10.32641 225.0724 9.424727 -10.65810 
13.98071 
1 1 1 4  20 2   o 245.8170 8.700421 555.9224       39.14359 575.2522       
48.23903 518.6576       66.97840 249.7419 10.55356 235.5582 15.62429 14.18370 
18.85460 
1 1 1 4  20 5   o 290.2606 7.780071 776.1414       41.33139 737.0498       
59.88912 811.6921       57.11252 281.7122 11.61539 296.0154 10.54165 -14.30322 
15.68578 
1 1 1 4  20 8   o 146.1642 6.645124 197.8490       17.77675 184.1351       
26.53334 209.0183       23.94559 139.4313 10.47390 149.3261 8.800464 -9.894852 
13.68030 
1 1 1 4  20 11  o 50.00945 9.135259 26.00598       8.053329 23.59361       
14.79600 27.02151       9.599907 43.60511 15.15131 49.83310 10.83440 -6.227993 
18.62650 
1 1 1 4  20 14  o 23.13856 11.48761 21.72941       18.66927 30.37363       
21.59833 -3.815055      37.12835 23.78722 11.89548 20.58768 10.64096 3.199537 
15.96035 
1 1 1 4  21 -14 o 20.49319 9.901115 12.35451       11.24815 22.55084       
19.80074 7.496459       13.66754 20.46749 10.37640 18.98103 9.487603 1.486452 
14.06002 
1 1 1 4  21 -11 o 19.52567 9.087659 -5.007127      7.888315 -13.64807      
11.40731 2.911535       10.92015 20.58993 9.953410 27.37258 11.84779 -6.782650 
15.47386 
1 1 1 4  21 -8  o 77.53318 8.291071 56.92601       11.58301 48.58655       
16.58290 64.87107       16.18603 69.67626 13.49119 81.80177 11.09758 -12.12551 
17.46907 
1 1 1 4  21 -5  o 60.96095 7.470124 34.74862       8.160258 30.70843       
9.964047 42.97789       14.22054 56.77375 9.951944 66.95082 12.04821 -10.17707 
15.62692 
1 1 1 4  21 -2  o 48.06421 11.17953 22.20393       9.648954 27.40045       
13.86329 17.32133       13.43801 53.32995 14.01854 44.00274 14.44180 9.327213 
20.12673 
1 1 1 4  21 1   o 132.6488 6.847333 162.0374       16.56721 185.3887       
23.95396 140.6245       22.93819 141.5563 9.297395 123.0377 10.28039 18.51853 
13.86102 
1 1 1 4  21 4   o 215.5513 6.965371 427.3247       27.47915 426.2517       
39.94283 428.2890       37.86328 214.6744 10.16600 215.3086 9.608344 
-0.6341858     13.98813 
1 1 1 4  21 7   o 194.2636 7.024889 349.2453       24.97695 356.2603       
36.89540 343.3107       33.93544 194.6632 10.39330 191.4035 9.719027 3.259705 
14.22955 
1 1 1 4  21 10  o 40.86531 10.36521 17.52439       7.764237 -5.548230      
14.28744 27.19362       9.249154 27.15151 12.49299 51.20633 10.22689 -24.05482 
16.14510 
1 1 1 4  21 13  o 48.13417 17.78330 66.33084       20.72024 66.76022       
24.24048 65.16611       39.92393 41.64965 17.83486 31.36497 15.75387 10.28469 
23.79636 
1 1 1 4  22 -12 o 31.61664 12.14388 13.24100       9.873943 39.59316       
15.11483 -6.376698      13.04125 49.71622 15.20093 22.71027 10.89221 27.00595 
18.70049 
1 1 1 4  22 -9  f 124.5091 7.645722 148.7474       17.33891 184.3920       
26.11819 120.6597       23.18488 135.8828 10.58547 108.6499 11.85139 27.23297 
15.89049 
1 1 1 4  22 -6  o 59.75691 9.479421 34.05199       10.02149 40.44035       
14.76025 28.58866       13.64984 64.30535 12.98837 53.83956 13.79098 10.46579 
18.94436 
1 1 1 4  22 -3  o 157.0556 5.883288 226.5395       16.91150 212.0345       
21.25434 251.5680       27.91933 151.5612 7.687322 164.8085 9.293790 -13.24725 
12.06107 
1 1 1 4  22 0   f 143.8259 6.872719 190.0647       18.09148 202.5470       
26.24340 178.7606       24.97418 147.8593 9.752342 138.8425 9.892585 9.016769 
13.89141 
1 1 1 4  22 3   f 188.4453 6.861469 326.5634       23.66523 314.0687       
34.58570 337.5638       32.45153 183.9630 10.31365 191.2088 9.272974 -7.245758 
13.86937 
1 1 1 4  22 6   o 105.4749 7.259014 103.3815       13.92781 106.4686       
20.64771 100.8040       18.86640 106.0929 10.78340 103.4136 10.09669 2.679314 
14.77244 
1 1 1 4  22 9   o 34.97536 11.03547 12.32731       7.896749 3.128093       
13.53172 17.07809       9.724337 31.19772 13.34134 40.44728 12.15459 -9.249557 
18.04786 
1 1 1 4  22 12  o 24.39141 9.982511 5.515543       7.088942 27.33036       
15.36304 -0.3856424     7.990445 39.76241 15.17736 20.91530 9.516777 18.84711 
17.91428 
1 1 1 4  23 -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 4  23 -10 o 38.81312 12.11114 16.48038       9.539514 3.489485       
13.30238 30.23477       13.68769 30.20603 13.07529 50.91347 14.16932 -20.70744 
19.28038 
1 1 1 4  23 -7  o 27.85782 10.25716 6.102145       6.883216 4.177870       
8.094488 11.12745       13.08089 27.25328 10.83804 37.30197 14.06033 -10.04869 
17.75263 
1 1 1 4  23 -4  o 150.1522 5.883089 207.4215       16.16760 206.6526       
20.22530 208.7826       26.90868 149.6452 7.384544 149.6112 9.882644 
0.3402710E-01  12.33686 
1 1 1 4  23 -1  o 79.72003 8.399611 59.22108       12.07117 68.85628       
17.49752 50.47086       16.67463 85.42373 11.48231 72.57478 13.03239 12.84895 
17.36912 
1 1 1 4  23 2   o 66.97884 9.183414 42.19307       10.96131 42.74459       
15.63978 41.66062       15.36709 66.55962 13.30357 65.70386 13.23643 0.8557663 
18.76668 
1 1 1 4  23 5   f 105.4077 7.487192 103.3087       14.35044 113.7668       
21.51139 94.92216       19.26336 109.7238 10.85407 100.1921 10.66899 9.531685 
15.21966 
1 1 1 4  23 8   o 70.08886 10.56682 48.91831       13.13397 52.12506       
19.21310 46.10523       17.99515 69.38069 15.51896 65.26776 15.32595 4.112930 
21.81108 
1 1 1 4  23 11  o 21.12043 9.188186 0.9658487      6.634595 11.04431       
15.03507 -1.471218      7.393360 33.06133 14.09865 20.40994 9.234331 12.65139 
16.85362 
1 1 1 4  24 -11 o 30.80582 13.32229 11.04701       13.78349 9.301892       
14.60024 25.34866       41.79651 30.09287 13.34011 35.60948 17.59058 -5.516609 
22.07684 
1 1 1 4  24 -8  o 65.83392 9.688388 42.91730       11.32464 40.11803       
15.81253 45.86503       16.22640 61.00380 14.39464 65.63599 13.93799 -4.632183 
20.03680 
1 1 1 4  24 -5  o 43.97697 9.897022 18.86631       7.773571 13.21918       
9.289596 32.05809       14.19824 37.51208 11.98345 56.62558 13.82101 -19.11349 
18.29271 
1 1 1 4  24 -2  o 121.5074 7.981348 136.9359       17.65084 149.9460       
23.09506 118.6636       27.37002 126.6961 10.04198 111.5921 13.68786 15.10400 
16.97642 
1 1 1 4  24 1   o 26.07637 10.85353 1.482993       8.571651 -8.787145      
12.10462 11.81284       12.13975 25.03911 11.51291 38.23942 13.68565 -13.20032 
17.88419 
1 1 1 4  24 4   o 86.29754 10.26961 70.55343       15.90187 75.70774       
21.55754 64.40133       23.55184 88.30346 13.78944 80.33703 16.56797 7.966431 
21.55565 
1 1 1 4  24 7   o 106.5810 7.819900 107.8574       15.14773 88.92580       
23.15149 122.0283       20.03016 93.10925 14.02038 112.2439 9.849769 -19.13465 
17.13444 
1 1 1 4  24 10  o 12.48831 6.255972 -16.06203      6.094628 2.087342       
14.00188 -20.30442      6.769561 29.37243 13.04022 12.52842 6.317723 16.84401 
14.49003 
1 1 1 4  25 -9  o 50.21600 14.57794 29.48505       14.18836 26.85335       
15.19699 47.35973       39.60574 47.51812 15.34273 54.37439 23.02328 -6.856277 
27.66714 
1 1 1 4  25 -6  o 22.96791 9.716544 0.8263122      7.044256 3.619532       
8.294432 -6.401653      13.34265 26.92752 10.88022 26.97521 12.28325 
-0.4769897E-01 16.40907 
1 1 1 4  25 -3  o 31.68699 10.80267 8.788146       7.508977 2.798573       
8.980473 22.70664       13.68981 27.45893 11.23654 48.20630 14.40685 -20.74738 
18.27067 
1 1 1 4  25 0   o 56.91018 10.60726 31.16081       10.64198 31.92439       
15.22888 30.43208       14.87733 56.91541 14.56035 55.60125 14.47727 1.314156 
20.53278 
1 1 1 4  25 3   o 109.0858 13.58591 115.2388       26.53693 99.27256       
49.64632 121.6252       31.39885 94.28117 27.24020 111.0274 15.90615 -16.74620 
31.54416 
1 1 1 4  25 6   o 66.49728 10.31933 43.31636       12.15220 44.93813       
18.38216 42.05738       16.19624 65.31115 15.59350 63.77448 14.23636 1.536671 
21.11471 
1 1 1 4  25 9   o 32.21938 12.10796 9.692883       9.686056 24.34597       
16.90613 2.532655       11.81798 45.25008 16.15508 28.57833 12.34748 16.67175 
20.33339 
1 1 1 4  26 -10 o 41.91955 13.35126 24.76728       11.53792 22.86453       
15.76978 26.95917       16.92563 37.59581 15.06840 39.61597 15.69808 -2.020161 
21.75974 
1 1 1 4  26 -7  o 112.3663 6.521868 119.0023       13.35501 123.4660       
16.71117 111.1125       22.21726 113.5848 8.091449 105.2440 11.73388 8.340775 
14.25326 
1 1 1 4  26 -4  f 43.32659 14.30494 18.03694       13.17728 21.94718       
14.38162 -2.420167      32.89486 47.05867 14.89736 44.78864 19.93091 2.270035 
24.88318 
1 1 1 4  26 -1  o 52.34456 18.84684 24.68159       23.05547 48.80347       
45.13236 16.16405       26.81881 70.34609 26.19477 49.42616 19.70497 20.91994 
32.77883 
1 1 1 4  26 2   o 55.62608 11.21460 30.28723       11.02326 40.34959       
15.68674 20.47122       15.49353 63.57191 13.87200 46.50920 15.51880 17.06272 
20.81503 
1 1 1 4  26 5   o 76.08408 9.723454 55.84036       13.23044 52.24905       
19.46275 58.92566       18.03954 70.99033 15.42071 76.55830 13.36034 -5.567970 
20.40336 
1 1 1 4  26 8   o 34.30267 12.41178 11.33850       10.01584 11.31105       
15.96418 11.35631       12.86224 37.16883 15.06775 35.65590 13.81505 1.512939 
20.44242 
1 1 1 4  27 -8  o 33.64746 12.06988 11.77410       9.447598 17.78529       
12.85345 4.710082       13.93367 39.45662 14.08634 30.97036 13.39406 8.486258 
19.43774 
1 1 1 4  27 -5  o 32.31894 12.35826 7.696575       10.19726 25.84180       
14.21957 -11.51507      14.63145 50.07897 14.61004 26.42727 12.32545 23.65170 
19.11465 
1 1 1 4  27 -2  o 63.83849 8.387819 38.73750       9.563087 46.45449       
11.80312 23.99193       16.31563 69.66410 9.505289 49.39146 15.89214 20.27264 
18.51785 
1 1 1 4  27 1   o 171.9504 7.929461 275.7954       24.95486 293.3091       
38.14537 262.6917       32.99520 174.8539 11.99197 166.0986 10.91442 8.755264 
16.21517 
1 1 1 4  27 4   o 28.93833 11.99257 2.906714       10.40042 -10.03351      
15.30623 14.00583       14.17560 27.88919 12.86794 40.33998 14.73990 -12.45080 
19.56652 
1 1 1 4  27 7   o 50.68852 12.55958 27.46504       11.59224 18.61074       
17.08438 35.01978       15.78091 42.69978 16.07376 55.79123 15.09039 -13.09145 
22.04735 
1 1 1 4  28 -6  o 24.87252 10.34002 2.478280       7.766424 4.354008       
9.180965 -2.241193      14.56298 27.91833 11.38562 29.32440 13.13955 -1.406069 
17.38621 
1 1 1 4  28 -3  o 60.95960 11.41669 36.70676       12.26958 53.84509       
17.46258 19.99655       17.24310 73.21889 13.52934 46.18994 16.33392 27.02896 
21.20943 
1 1 1 4  28 0   o 42.95222 13.24178 17.96260       11.44280 2.604226       
16.08285 33.70784       16.28415 34.65448 14.67227 57.55192 15.22454 -22.89744 
21.14385 
1 1 1 4  28 3   f 18.80700 9.078436 -14.09857      9.404376 0.5333683      
13.37226 -28.41759      13.22850 30.65736 13.19023 19.95162 9.863385 10.70574 
16.47023 
1 1 1 4  28 6   o 55.12486 12.58800 32.29361       12.42132 47.63505       
18.68949 20.15553       16.62415 64.83775 15.87631 43.80054 15.96863 21.03720 
22.51787 
1 1 1 4  29 -7  o 14.84914 7.412795 -19.31877      8.224432 -11.16023      
10.84402 -30.36657      12.61891 20.62218 9.901751 17.81341 8.934693 2.808771 
13.33692 
1 1 1 4  29 -4  o 32.10353 11.24132 9.456580       8.152285 14.25323       
9.613327 -2.824989      15.38266 37.77814 12.20336 30.27104 13.53819 7.507101 
18.22648 
1 1 1 4  29 -1  o 20.61793 9.779327 -11.20199      9.920867 -20.78888      
13.55641 -0.1469526     14.55747 22.23505 10.77326 31.42028 13.63951 -9.185234 
17.38101 
1 1 1 4  29 2   o 79.24704 10.10056 60.93708       14.31689 65.88722       
20.62566 56.33436       19.88872 80.14862 14.59843 73.61655 15.26225 6.532074 
21.11991 
1 1 1 4  29 5   o 58.50251 20.24984 43.75177       26.41720 0.000000       
0.000000 43.75177       26.41720 ?        ?        58.50251 20.24984 0.000000 
20.24984 
1 1 1 4  30 -5  o 25.05761 11.18924 -1.254341      10.46438 -11.73554      
13.94295 12.26376       15.83460 24.34111 11.55925 36.86618 14.98431 -12.52507 
18.92474 
1 1 1 4  30 -2  o 31.83471 11.70439 8.703083       8.957974 13.29078       
10.30440 -5.491516      18.12536 36.98797 12.65449 31.62808 14.36888 5.359892 
19.14682 
1 1 1 4  30 1   f 45.74537 19.31841 13.64551       27.76669 0.000000       
0.000000 13.64551       27.76669 ?        ?        45.74537 19.31841 0.000000 
19.31841 
1 1 1 4  30 4   o 39.44094 17.16177 8.475718       23.15544 0.000000       
0.000000 8.475718       23.15544 ?        ?        39.44094 17.16177 0.000000 
17.16177 
1 1 1 4  31 0   o 39.40765 18.05695 -2.633642      29.42574 0.000000       
0.000000 -2.633642      29.42574 ?        ?        39.40765 18.05695 0.000000 
18.05695 
1 1 1 5  1  -17 o 17.78158 9.136446 23.39435       20.76826 0.000000       
0.000000 23.39435       20.76826 ?        ?        17.78158 9.136446 0.000000 
9.136446 
1 1 1 5  1  -14 o 99.55271 13.73646 108.3533       24.36190 0.000000       
0.000000 108.3533       24.36190 ?        ?        99.55271 13.73646 0.000000 
13.73646 
1 1 1 5  1  -11 o 210.1180 10.82501 409.1919       41.48792 0.000000       
0.000000 409.1919       41.48792 ?        ?        210.1180 10.82501 0.000000 
10.82501 
1 1 1 5  1  -8  o 703.6028 28.70518 4605.812       369.6548 0.000000       
0.000000 4605.812       369.6548 ?        ?        703.6028 28.70518 0.000000 
28.70518 
1 1 1 5  1  -5  o 384.5270 10.15297 1355.130       71.45429 1587.806       
124.2848 1240.250       87.33035 415.7391 16.33386 367.6933 12.97690 48.04581 
20.86132 
1 1 1 5  1  -2  o 1633.967 34.75356 24594.81       1039.324 24477.98       
1274.172 24827.09       1796.599 1627.315 42.78073 1630.931 60.18763 -3.616089 
73.84268 
1 1 1 5  1  1   o 867.0170 16.21418 6888.639       257.2949 6930.168       
364.0003 6847.170       363.7396 869.0319 22.88535 863.7996 23.00748 5.232300 
32.45125 
1 1 1 5  1  4   o 426.6801 10.17167 1667.442       79.43340 1695.960       
96.95966 1609.236       138.5189 430.2288 12.31355 418.7852 18.07212 11.44354 
21.86836 
1 1 1 5  1  7   o 531.8665 15.42789 2606.001       150.1819 2690.093       
209.8627 2517.734       215.0094 538.7682 21.28261 520.8201 22.55596 17.94818 
31.01162 
1 1 1 5  1  10  o 390.5182 10.93221 1403.873       78.13718 1429.600       
94.42172 1347.975       139.1788 393.5731 13.10805 379.5094 20.10918 14.06369 
24.00417 
1 1 1 5  1  13  o 98.80352 13.14696 98.95212       23.18405 98.95212       
23.18405 0.000000       0.000000 98.80352 13.14696 ?        ?        0.000000 
13.14696 
1 1 1 5  1  16  o 40.40761 17.45746 67.88696       23.62120 67.88696       
23.62120 0.000000       0.000000 40.40761 17.45746 ?        ?        0.000000 
17.45746 
1 1 1 5  1  19  o 7.571433 3.933975 6.631161       24.10238 6.631161       
24.10238 0.000000       0.000000 7.571433 3.933975 ?        ?        0.000000 
3.933975 
1 1 1 5  2  -18 o 11.62830 6.051369 -24.84392      20.90358 0.000000       
0.000000 -24.84392      20.90358 ?        ?        11.62830 6.051369 0.000000 
6.051369 
1 1 1 5  2  -15 o 27.31072 12.59136 -0.1768773     14.61358 0.000000       
0.000000 -0.1768773     14.61358 ?        ?        27.31072 12.59136 0.000000 
12.59136 
1 1 1 5  2  -12 o 255.6243 11.22295 614.1310       52.50706 0.000000       
0.000000 614.1310       52.50706 ?        ?        255.6243 11.22295 0.000000 
11.22295 
1 1 1 5  2  -9  o 166.2467 8.200042 253.4209       24.95040 262.9296       
51.21518 250.4619       28.56998 167.9766 16.88753 164.9455 9.503933 3.031052 
19.37817 
1 1 1 5  2  -6  o 327.2121 9.003728 982.4529       53.92128 1009.816       
97.48655 970.3914       64.72327 330.7568 16.10377 324.9953 10.88116 5.761505 
19.43530 
1 1 1 5  2  -3  o 1318.660 34.57382 16039.82       834.4272 16139.69       
1181.035 15940.29       1179.084 1317.512 48.97785 1309.252 49.20545 8.260254 
69.42627 
1 1 1 5  2  0   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  2  3   o 126.6747 6.750839 147.3072       15.59505 160.9261       
22.17209 133.9728       21.93921 132.2508 9.217731 120.5384 10.03580 11.71243 
13.62659 
1 1 1 5  2  6   o 189.2364 8.251740 328.4539       28.57976 339.9147       
39.31519 315.6107       41.61888 191.9989 11.23700 184.8301 12.37443 7.168884 
16.71516 
1 1 1 5  2  9   o 254.6760 10.04869 595.3088       46.83884 572.4622       
62.73623 624.0825       70.40535 249.0359 13.81835 259.8854 14.86353 -10.84953 
20.29461 
1 1 1 5  2  12  o 133.6059 11.12916 168.7496       26.96672 187.5459       
32.89378 130.2241       47.09253 140.1173 12.97390 111.0533 23.87896 29.06400 
27.17585 
1 1 1 5  2  15  o 48.54398 17.56850 39.54081       20.06887 39.54081       
20.06887 0.000000       0.000000 48.54398 17.56850 ?        ?        0.000000 
17.56850 
1 1 1 5  2  18  o 11.84249 6.161328 -14.24725      20.58784 -14.24725      
20.58784 0.000000       0.000000 11.84249 6.161328 ?        ?        0.000000 
6.161328 
1 1 1 5  3  -19 o 7.140353 3.713038 -8.737651      19.01937 0.000000       
0.000000 -8.737651      19.01937 ?        ?        7.140353 3.713038 0.000000 
3.713038 
1 1 1 5  3  -16 o 17.96093 9.052294 -16.93135      13.79502 0.000000       
0.000000 -16.93135      13.79502 ?        ?        17.96093 9.052294 0.000000 
9.052294 
1 1 1 5  3  -13 o 34.57199 13.64583 8.598750       12.74302 0.000000       
0.000000 8.598750       12.74302 ?        ?        34.57199 13.64583 0.000000 
13.64583 
1 1 1 5  3  -10 o 137.6037 8.456861 174.6020       21.19528 118.9304       
46.85522 188.9248       23.76587 110.2896 23.90214 143.0712 9.123528 -32.78158 
25.58420 
1 1 1 5  3  -7  o 345.1339 9.275958 1091.875       58.59423 1248.226       
109.2844 1028.795       69.41502 368.3929 16.20834 334.8802 11.32545 33.51273 
19.77311 
1 1 1 5  3  -4  o 331.2034 8.746681 1004.714       53.02083 987.3384       
64.32268 1041.547       93.64971 328.2565 10.70637 336.9273 15.18665 -8.670776 
18.58119 
1 1 1 5  3  -1  o 787.2010 17.23000 5680.104       248.2443 5642.330       
431.3818 5698.807       303.5411 783.2749 30.09118 788.1811 21.04181 -4.906189 
36.71835 
1 1 1 5  3  2   o 1271.082 23.39059 14833.68       544.1556 14688.29       
769.4079 14979.17       769.6966 1262.720 33.29211 1275.241 32.97760 -12.52112 
46.86029 
1 1 1 5  3  5   o 343.4364 10.77222 1082.436       67.71111 979.9338       
94.65595 1189.854       96.89940 326.2332 15.85300 359.6328 14.72154 -33.39963 
21.63426 
1 1 1 5  3  8   o 410.9651 12.68040 1550.505       95.37759 1536.457       
132.2968 1565.709       137.6297 408.4834 17.69566 412.2740 18.23971 -3.790649 
25.41305 
1 1 1 5  3  11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  3  14  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  3  17  o 16.14304 8.322342 1.193338       19.95021 1.193338       
19.95021 0.000000       0.000000 16.14304 8.322342 ?        ?        0.000000 
8.322342 
1 1 1 5  4  -17 o 15.14997 7.872490 -37.20275      28.26087 0.000000       
0.000000 -37.20275      28.26087 ?        ?        15.14997 7.872490 0.000000 
7.872490 
1 1 1 5  4  -14 o 76.29814 13.27857 64.22676       17.86920 0.000000       
0.000000 64.22676       17.86920 ?        ?        76.29814 13.27857 0.000000 
13.27857 
1 1 1 5  4  -11 o 95.39657 15.14210 87.23994       25.55467 74.81776       
45.33789 93.02412       30.93733 86.59941 26.29453 97.76626 17.95114 -11.16685 
31.83780 
1 1 1 5  4  -8  o 775.9740 29.84471 5610.764       423.8605 0.000000       
0.000000 5610.764       423.8605 ?        ?        775.9740 29.84471 0.000000 
29.84471 
1 1 1 5  4  -5  o 759.1849 16.86190 5316.728       234.2947 5238.249       
286.3860 5475.560       407.4233 751.9979 20.80783 764.4333 29.12043 -12.43536 
35.79058 
1 1 1 5  4  -2  o 228.2263 9.025085 476.9216       37.69862 459.9291       
53.79375 493.3210       52.84665 223.6652 13.19939 231.7219 12.50701 -8.056686 
18.18376 
1 1 1 5  4  1   o 616.6091 11.93983 3482.334       134.7461 3616.795       
190.7553 3348.423       190.3648 628.1503 16.59223 604.3584 17.21011 23.79187 
23.90586 
1 1 1 5  4  4   o 455.7623 10.74967 1904.080       89.66894 1865.859       
155.2463 1923.215       109.8445 450.3827 18.83350 457.8594 13.10804 -7.476685 
22.94606 
1 1 1 5  4  7   o 755.3014 16.67727 5245.867       230.5439 5253.249       
281.1384 5230.709       402.8300 754.9444 20.34683 750.4341 29.32924 4.510254 
35.69591 
1 1 1 5  4  10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  4  13  o 102.3574 12.30755 106.1144       22.59462 122.7108       
27.03287 67.64715       41.15572 108.7731 13.89642 70.44001 25.19977 38.33314 
28.77740 
1 1 1 5  4  16  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  4  19  o ?        ?        4.764744       23.36351 4.764744       
23.36351 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 5  5  -18 o 11.31819 5.879608 3.298868       15.31327 0.000000       
0.000000 3.298868       15.31327 ?        ?        11.31819 5.879608 0.000000 
5.879608 
1 1 1 5  5  -15 o 64.50061 14.69358 58.51855       16.95864 0.000000       
0.000000 58.51855       16.95864 ?        ?        64.50061 14.69358 0.000000 
14.69358 
1 1 1 5  5  -12 o 44.83752 13.02410 19.85624       11.32197 0.000000       
0.000000 19.85624       11.32197 ?        ?        44.83752 13.02410 0.000000 
13.02410 
1 1 1 5  5  -9  o 207.1249 7.929748 393.5066       30.06077 492.8137       
65.07733 366.5694       33.89346 230.5294 15.51419 199.8251 9.267388 30.70427 
18.07137 
1 1 1 5  5  -6  o 400.5609 10.30288 1471.396       75.53281 1457.534       
92.11841 1499.840       131.9512 398.4587 12.63149 403.5634 17.86459 -5.104736 
21.87917 
1 1 1 5  5  -3  o 146.4994 8.508674 197.2309       22.71597 233.5178       
33.14055 165.0737       31.19785 159.2122 11.44945 133.5575 12.92449 25.65462 
17.26651 
1 1 1 5  5  0   o 93.81797 4.989510 80.78875       8.536669 63.47843       
12.01610 98.42896       12.13006 82.88143 8.021676 103.4964 6.435544 -20.61494 
10.28414 
1 1 1 5  5  3   o 731.1302 19.70947 4913.752       263.7412 5200.054       
373.0143 4627.535       372.9585 750.6240 27.15155 707.7258 28.79301 42.89819 
39.57580 
1 1 1 5  5  6   o 216.4499 8.650552 429.3762       34.26965 403.0241       
47.39414 458.2511       49.61103 209.1708 12.43586 223.1160 12.19514 -13.94524 
17.41758 
1 1 1 5  5  9   o 519.1697 20.81354 2506.115       197.7715 2506.115       
197.7715 0.000000       0.000000 519.1697 20.81354 ?        ?        0.000000 
20.81354 
1 1 1 5  5  12  o 68.47212 13.76359 46.85950       16.65036 65.69652       
20.13074 6.064344       29.62497 81.26826 14.04197 46.18183 19.74443 35.08644 
24.22849 
1 1 1 5  5  15  o 21.65189 10.59481 -14.46027      14.04254 -15.30372      
15.24947 -9.755721      36.01514 22.37041 10.96624 31.29621 15.60547 -8.925798 
19.07326 
1 1 1 5  5  18  o 11.26926 5.865545 1.284015       20.78025 1.284015       
20.78025 0.000000       0.000000 11.26926 5.865545 ?        ?        0.000000 
5.865545 
1 1 1 5  6  -19 o 6.650697 3.457402 23.83847       17.12684 0.000000       
0.000000 23.83847       17.12684 ?        ?        6.650697 3.457402 0.000000 
3.457402 
1 1 1 5  6  -16 o 27.72998 12.71270 28.79308       14.61119 0.000000       
0.000000 28.79308       14.61119 ?        ?        27.72998 12.71270 0.000000 
12.71270 
1 1 1 5  6  -13 f 42.51997 12.98542 18.79620       11.03386 0.000000       
0.000000 18.79620       11.03386 ?        ?        42.51997 12.98542 0.000000 
12.98542 
1 1 1 5  6  -10 f 129.3340 10.30403 155.1243       24.18856 0.000000       
0.000000 155.1243       24.18856 ?        ?        129.3340 10.30403 0.000000 
10.30403 
1 1 1 5  6  -7  o 112.3225 5.936008 115.8443       12.15976 106.1533       
18.54684 123.1505       16.10379 107.1992 9.553117 115.6976 7.648075 -8.498398 
12.23745 
1 1 1 5  6  -4  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  6  -1  o 480.0602 9.752131 2110.879       85.68477 2014.157       
121.3453 2207.066       121.0085 468.6985 14.14559 490.6738 13.47456 -21.97534 
19.53616 
1 1 1 5  6  2   o 254.1552 6.368949 591.3961       29.62615 511.9339       
41.84493 671.2603       41.95068 236.3932 9.671625 270.7247 8.466477 -34.33151 
12.85385 
1 1 1 5  6  5   o 343.5655 10.84850 1083.066       68.21621 1143.522       
95.84733 1021.006       97.10964 352.6142 14.85155 333.0651 15.93033 19.54910 
21.77944 
1 1 1 5  6  8   o 424.1938 12.56367 1653.021       97.54143 1541.808       
133.8227 1779.074       142.4721 408.8710 17.88278 439.2363 17.72243 -30.36530 
25.17694 
1 1 1 5  6  11  o 120.4333 9.912708 135.4387       21.65576 134.4449       
27.57662 137.0376       34.97812 119.1889 12.84435 119.1167 16.48607 
0.7223511E-01  20.89899 
1 1 1 5  6  14  o 21.51791 10.44777 -16.98005      12.92767 -11.63165      
14.50747 -37.60320      28.48770 24.74600 11.76299 29.39556 14.52126 -4.649563 
18.68783 
1 1 1 5  6  17  o 15.31919 7.912621 -10.18423      19.76347 -10.18423      
19.76347 0.000000       0.000000 15.31919 7.912621 ?        ?        0.000000 
7.912621 
1 1 1 5  7  -17 o 16.71678 8.506783 11.78379       14.22092 0.000000       
0.000000 11.78379       14.22092 ?        ?        16.71678 8.506783 0.000000 
8.506783 
1 1 1 5  7  -14 o 50.92949 12.65476 29.61780       11.74383 0.000000       
0.000000 29.61780       11.74383 ?        ?        50.92949 12.65476 0.000000 
12.65476 
1 1 1 5  7  -11 o 139.4525 8.851017 181.0634       22.47354 0.000000       
0.000000 181.0634       22.47354 ?        ?        139.4525 8.851017 0.000000 
8.851017 
1 1 1 5  7  -8  o 150.3879 6.216346 207.1886       17.11026 222.4202       
26.46646 196.2515       22.42722 155.4349 9.346792 146.0580 8.425374 9.376907 
12.58370 
1 1 1 5  7  -5  o 233.9778 7.472704 501.4427       32.00081 440.0849       
38.25828 644.3616       58.38963 219.1334 9.539123 265.0426 12.03682 -45.90918 
15.35838 
1 1 1 5  7  -2  o 103.7377 5.429410 98.80598       10.27271 79.60713       
14.60997 117.5790       14.44702 92.79521 8.704026 113.0807 7.015035 -20.28549 
11.17903 
1 1 1 5  7  1   o 584.4405 11.49411 3132.127       122.9488 3120.015       
173.9831 3144.210       173.7688 582.7112 16.31343 584.9785 16.23018 -2.267212 
23.01188 
1 1 1 5  7  4   o 286.1925 6.784618 750.3338       35.53793 754.8810       
50.28438 745.7961       50.23209 286.9080 9.575956 285.1732 9.624188 1.734711 
13.57660 
1 1 1 5  7  7   o 582.6945 13.21630 3116.566       140.9480 3083.795       
171.5168 3184.727       247.3581 579.1859 16.18007 587.2289 23.01497 -8.043030 
28.13331 
1 1 1 5  7  10  o 173.3188 7.001234 275.9193       22.20898 278.8666       
25.46082 266.5416       45.41660 174.1446 7.988293 168.6348 14.86709 5.509872 
16.87730 
1 1 1 5  7  13  o 68.34025 14.52422 50.34303       17.60684 56.23846       
20.93161 36.07963       32.55791 70.86046 16.45500 55.51535 21.84377 15.34511 
27.34808 
1 1 1 5  7  16  o 15.91582 8.152034 -26.86757      15.03061 -23.26587      
16.32125 -46.97657      38.56514 16.75122 8.573387 19.14170 9.930202 -2.390488 
13.11914 
1 1 1 5  7  19  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  8  -18 o 10.01258 5.206782 14.13191       13.69319 0.000000       
0.000000 14.13191       13.69319 ?        ?        10.01258 5.206782 0.000000 
5.206782 
1 1 1 5  8  -15 o 23.71253 9.549007 6.015590       6.365683 0.000000       
0.000000 6.015590       6.365683 ?        ?        23.71253 9.549007 0.000000 
9.549007 
1 1 1 5  8  -12 o 60.36148 21.09200 39.77152       28.69273 0.000000       
0.000000 39.77152       28.69273 ?        ?        60.36148 21.09200 0.000000 
21.09200 
1 1 1 5  8  -9  f 251.7430 7.301016 581.4754       33.63948 573.6750       
51.10211 587.4404       44.68738 249.6092 11.18587 252.7830 9.658922 -3.173813 
14.77899 
1 1 1 5  8  -6  o 522.9449 12.46702 2508.012       119.3238 2455.256       
145.4081 2616.790       208.7964 517.1260 15.36327 533.0451 21.40181 -15.91913 
26.34516 
1 1 1 5  8  -3  o 176.9743 6.936962 286.8986       22.46921 298.1124       
43.16110 282.7297       26.31649 179.6854 13.21693 175.6497 8.186011 4.035721 
15.54664 
1 1 1 5  8  0   o 138.3624 5.356160 175.2941       13.56376 168.7078       
19.24223 181.7986       19.12245 135.4706 7.793579 140.6711 7.453877 -5.200516 
10.78426 
1 1 1 5  8  3   o 824.8325 22.21263 6289.228       335.3314 6284.143       
475.4762 6294.261       472.9940 820.2513 31.67184 821.0132 31.47728 
-0.7618408     44.65338 
1 1 1 5  8  6   o 233.7018 6.175393 500.0727       26.41405 525.0539       
37.32035 474.9982       37.38997 239.4106 8.517142 227.7002 8.971876 11.71042 
12.37078 
1 1 1 5  8  9   o 162.6587 6.789552 242.6707       20.21282 233.0445       
23.40590 270.9084       40.08767 159.1236 8.063119 170.8820 12.91290 -11.75845 
15.22356 
1 1 1 5  8  12  o 45.50459 10.24981 20.57899       8.331423 22.78484       
8.782126 0.7280006      26.34532 47.90554 10.32085 40.99899 18.05963 6.906544 
20.80072 
1 1 1 5  8  15  o 26.35309 12.45884 4.724687       15.85234 15.16910       
17.75215 -36.38682      35.22010 30.10078 13.87772 25.40095 12.96732 4.699831 
18.99322 
1 1 1 5  8  18  o 9.487197 4.940858 -10.82006      19.48482 -24.01825      
20.81585 82.59262       55.37835 9.360123 4.874527 ?        ?        0.000000 
4.874527 
1 1 1 5  9  -16 o 23.53259 10.92504 16.76322       11.28638 0.000000       
0.000000 16.76322       11.28638 ?        ?        23.53259 10.92504 0.000000 
10.92504 
1 1 1 5  9  -13 o 27.45458 10.66682 5.518556       7.684397 0.000000       
0.000000 5.518556       7.684397 ?        ?        27.45458 10.66682 0.000000 
10.66682 
1 1 1 5  9  -10 o 287.2022 12.79477 768.3405       67.25562 741.6744       
103.2068 788.0227       88.66782 277.7649 20.44494 288.5512 16.86277 -10.78629 
26.50186 
1 1 1 5  9  -7  f 598.9280 13.90485 3297.141       152.4226 3307.447       
186.1405 3276.166       265.5461 599.2195 16.97253 594.3106 24.41282 4.908936 
29.73302 
1 1 1 5  9  -4  o 177.2462 7.300583 287.6768       23.68334 258.9305       
46.15909 297.9482       27.59201 167.2942 15.24263 180.3652 8.358383 -13.07092 
17.38391 
1 1 1 5  9  -1  o 168.9302 5.698395 261.3110       17.61847 258.3540       
25.08583 264.1893       24.75011 167.9179 8.162500 169.8087 7.963588 -1.890869 
11.40373 
1 1 1 5  9  2   o 384.6970 8.278666 1355.869       58.28912 1286.841       
82.53967 1424.543       82.32725 374.5352 12.04098 394.1140 11.41336 -19.57880 
16.59065 
1 1 1 5  9  5   o 592.1782 16.39940 3219.474       177.7414 3171.833       
252.5149 3266.256       250.2293 586.7831 23.51262 595.5449 22.95701 -8.761841 
32.86134 
1 1 1 5  9  8   o 449.1710 10.81186 1853.861       88.88335 1817.712       
107.6205 1931.427       157.6442 444.3188 13.23403 456.5712 18.86519 -12.25244 
23.04419 
1 1 1 5  9  11  o 177.4091 7.225053 292.0425       23.45985 295.4651       
26.77696 280.7386       48.66262 178.0872 8.215239 168.9221 15.92789 9.165039 
17.92171 
1 1 1 5  9  14  o 57.86202 9.891469 36.03649       10.09887 36.04982       
10.54830 35.88989       34.96956 57.41156 10.42251 44.86944 20.21170 12.54212 
22.74075 
1 1 1 5  9  17  f 15.30037 7.919691 15.03580       21.08531 16.51583       
23.04185 7.414385       52.28781 15.28034 7.920326 14.86328 7.740441 0.4170599 
11.07456 
1 1 1 5  10 -17 o 14.92551 7.577565 10.72200       10.81895 0.000000       
0.000000 10.72200       10.81895 ?        ?        14.92551 7.577565 0.000000 
7.577565 
1 1 1 5  10 -14 o 24.56676 10.13276 4.276649       7.374914 0.000000       
0.000000 4.276649       7.374914 ?        ?        24.56676 10.13276 0.000000 
10.13276 
1 1 1 5  10 -11 o 24.62292 12.17667 -42.93382      20.21759 0.000000       
0.000000 -42.93382      20.21759 ?        ?        24.62292 12.17667 0.000000 
12.17667 
1 1 1 5  10 -8  o 242.1544 11.67127 539.4960       51.72719 590.5557       
78.76804 500.7791       68.59011 252.0070 17.18015 232.1745 16.24365 19.83257 
23.64347 
1 1 1 5  10 -5  o 604.4934 12.07280 3350.194       133.5697 3544.356       
190.1490 3161.065       187.6678 621.2331 16.72365 586.5851 17.48036 34.64801 
24.19180 
1 1 1 5  10 -2  o 628.0158 12.40503 3615.242       142.5860 3588.823       
202.2012 3641.372       201.0973 625.1860 17.67121 629.7730 17.44672 -4.587036 
24.83263 
1 1 1 5  10 1   o 361.4668 8.057196 1196.630       53.30412 1197.169       
75.61658 1196.098       75.15238 361.4031 11.43186 361.2447 11.36666 0.1584167 
16.12106 
1 1 1 5  10 4   o 828.1231 15.68799 6292.389       237.7774 6256.173       
336.5066 6328.501       336.0299 824.6278 22.29601 829.4125 22.13599 -4.784668 
31.41838 
1 1 1 5  10 7   o 462.8752 9.504797 1965.350       80.52212 1966.225       
113.7983 1964.472       113.9528 462.4285 13.44568 462.2183 13.47006 0.2102356 
19.03231 
1 1 1 5  10 10  o 134.5949 7.038455 167.4177       17.27838 163.6634       
19.61421 180.4242       36.50768 132.8610 8.104885 137.5579 14.72973 -4.696945 
16.81232 
1 1 1 5  10 13  o 55.84381 9.991301 31.76999       9.836966 28.75618       
10.38080 58.29389       30.79578 52.43444 11.15956 64.52583 21.87752 -12.09140 
24.55935 
1 1 1 5  10 16  o 24.81761 10.66321 15.47493       8.717889 14.67006       
8.890323 35.62175       44.47944 24.10654 10.55792 20.69939 10.73650 3.407156 
15.05796 
1 1 1 5  11 -18 o ?        ?        -9.327698      40.43415 0.000000       
0.000000 -9.327698      40.43415 ?        ?        ?        ?        0.000000 
?        
1 1 1 5  11 -15 o 30.78852 12.23285 18.85018       10.30343 0.000000       
0.000000 18.85018       10.30343 ?        ?        30.78852 12.23285 0.000000 
12.23285 
1 1 1 5  11 -12 o 131.7340 7.646723 164.4120       18.35731 151.8827       
36.05395 168.7970       21.32907 119.0474 17.03269 132.7396 8.829738 -13.69221 
19.18533 
1 1 1 5  11 -9  o 223.3358 8.625867 459.2893       35.25896 453.1315       
42.31219 473.2812       63.78095 221.5164 10.43641 224.6315 15.61053 -3.115097 
18.77784 
1 1 1 5  11 -6  o 142.8796 7.366828 187.5281       19.19900 215.5000       
26.46656 156.4609       27.89250 153.0178 9.497240 130.0304 11.85030 22.98738 
15.18641 
1 1 1 5  11 -3  o 794.4533 15.39172 5789.419       223.8019 5676.455       
317.2556 5901.317       315.7571 785.6934 22.06215 801.1953 21.53309 -15.50195 
30.82876 
1 1 1 5  11 0   o 451.6621 13.04407 1869.805       107.8289 1942.130       
152.2402 1796.997       152.7472 459.9777 18.08357 442.3978 18.86479 17.57993 
26.13227 
1 1 1 5  11 3   o 173.6871 5.770564 276.1575       18.34400 275.8277       
26.20164 276.4745       25.69058 173.5534 8.248729 173.7592 8.078259 
-0.2057953     11.54555 
1 1 1 5  11 6   o 112.7479 5.703274 116.7085       11.73078 129.1441       
16.86611 105.0556       16.32668 118.4609 7.823185 106.7337 8.426255 11.72728 
11.49800 
1 1 1 5  11 9   o 218.5833 12.27899 444.0793       48.92439 444.0793       
48.92439 0.000000       0.000000 218.5833 12.27899 ?        ?        0.000000 
12.27899 
1 1 1 5  11 12  o 21.53259 9.063079 0.9435672      6.078601 1.496652       
6.273227 -7.557400      24.59401 22.32339 9.287715 36.41161 16.61745 -14.08822 
19.03684 
1 1 1 5  11 15  f 10.07247 5.025162 -8.084139      3.755284 -7.691912      
3.774683 -45.95008      37.08825 10.25775 5.104719 22.05523 11.36924 -11.79747 
12.46266 
1 1 1 5  11 18  o 8.141579 4.238130 5.215496       19.35263 12.56197       
20.88154 -39.51266      51.52447 8.190778 4.262874 ?        ?        0.000000 
4.262874 
1 1 1 5  12 -16 o 30.06373 12.69230 35.35929       11.98006 0.000000       
0.000000 35.35929       11.98006 ?        ?        30.06373 12.69230 0.000000 
12.69230 
1 1 1 5  12 -13 o 46.58575 10.81733 23.29037       9.046251 40.43811       
22.13377 19.85155       9.911906 54.33600 18.54667 42.26514 12.15998 12.07086 
22.17756 
1 1 1 5  12 -10 o 119.2104 6.714708 131.8422       14.59075 125.9801       
23.07998 135.7447       18.83116 115.1797 11.08531 120.4511 8.598462 -5.271400 
14.02917 
1 1 1 5  12 -7  o 396.3311 8.631208 1441.171       62.60921 1470.991       
90.14399 1413.380       87.02399 399.8768 12.31692 391.9990 12.12957 7.877808 
17.28679 
1 1 1 5  12 -4  o 838.2828 15.88381 6453.070       243.6989 6490.687       
345.9558 6416.020       343.3436 839.2550 22.52259 834.4243 22.48193 4.830750 
31.82302 
1 1 1 5  12 -1  o 528.2263 10.78116 2556.075       104.2303 2507.063       
147.9604 2604.356       146.8537 522.8483 15.46185 532.9267 15.05598 -10.07843 
21.58127 
1 1 1 5  12 2   o 522.1124 10.56621 2497.313       100.9698 2453.666       
143.1700 2540.504       142.4187 517.2386 15.12351 526.3375 14.78408 -9.098877 
21.14922 
1 1 1 5  12 5   o 366.0469 8.175002 1227.652       54.76877 1167.728       
77.78715 1286.563       77.12656 356.7602 11.91305 374.5250 11.25161 -17.76483 
16.38657 
1 1 1 5  12 8   o 314.2753 10.26329 909.1632       59.03444 897.5227       
85.83279 919.6128       81.32413 311.2086 15.06930 315.2620 14.09417 -4.053375 
20.63321 
1 1 1 5  12 11  o 82.27812 8.140402 64.04120       12.09772 64.44070       
13.28733 62.10509       29.25166 82.25394 8.971677 75.25057 20.62535 7.003372 
22.49213 
1 1 1 5  12 14  o 95.14806 8.649086 100.0483       14.89735 109.0053       
16.00406 41.92213       40.76934 98.73388 8.953753 36.58206 17.93251 62.15182 
20.04357 
1 1 1 5  12 17  o 13.58778 6.926096 16.48078       9.737884 15.61949       
9.935697 37.46726       49.04486 13.39891 6.844039 12.11049 6.300903 1.288423 
9.302809 
1 1 1 5  13 -17 o 8.613019 4.440037 -13.12980      5.662237 0.000000       
0.000000 -13.12980      5.662237 ?        ?        8.613019 4.440037 0.000000 
4.440037 
1 1 1 5  13 -14 o 29.01773 10.89357 10.97638       7.836605 34.71000       
23.24755 7.933733       8.323788 36.55136 16.47080 26.27085 10.79191 10.28052 
19.69143 
1 1 1 5  13 -11 o 79.15843 6.411686 58.65410       9.209391 70.92960       
19.59049 55.17179       10.43420 84.37506 13.11160 76.42322 7.558866 7.951843 
15.13442 
1 1 1 5  13 -8  o 336.0603 8.244560 1038.821       50.70994 1063.819       
73.40483 1015.999       70.13615 339.1636 11.82516 331.5305 11.55873 7.633179 
16.53598 
1 1 1 5  13 -5  o 654.7957 15.13541 3942.837       181.3880 4067.694       
221.7340 3690.261       315.3713 664.3527 18.23582 630.0118 27.35049 34.34082 
32.87239 
1 1 1 5  13 -2  o 316.1258 7.730717 915.1614       44.72890 956.2541       
63.88606 875.6502       62.64463 323.0392 10.80544 309.1144 11.07277 13.92480 
15.47138 
1 1 1 5  13 1   o 818.1238 15.48404 6140.569       231.8525 6061.791       
328.5781 6218.690       327.2040 811.7996 22.11472 822.3088 21.74079 -10.50928 
31.01165 
1 1 1 5  13 4   o 144.0612 5.859399 190.0288       15.44929 188.4895       
22.16665 191.4828       21.54383 143.1803 8.496813 144.3404 8.188775 -1.160080 
11.80050 
1 1 1 5  13 7   o 246.4978 6.590154 557.0533       29.73151 567.6881       
42.31854 546.6874       41.78003 248.6150 9.300256 243.9677 9.356815 4.647278 
13.19260 
1 1 1 5  13 10  o 16.54066 7.766823 -6.138651      5.976181 -3.676645      
6.288435 -29.09874      19.20370 18.59782 8.454679 26.60484 12.87394 -8.007023 
15.40194 
1 1 1 5  13 13  o 72.17764 9.060095 53.67646       11.70488 49.60767       
12.47505 83.61002       33.83676 68.29533 10.30049 68.24702 22.93327 
0.4830933E-01  25.14031 
1 1 1 5  13 16  o 9.103060 4.446784 -2.993987      2.442508 -2.694439      
2.448117 -68.13403      36.10135 9.302200 4.523475 16.04198 8.343817 -6.739782 
9.491106 
1 1 1 5  14 -15 o 22.81001 10.00105 7.610659       7.996587 31.51153       
27.11472 5.333827       8.368807 26.03650 13.06438 21.44484 9.750681 4.591658 
16.30196 
1 1 1 5  14 -12 o 32.60904 9.721218 10.70709       6.238800 11.37955       
15.61061 10.57927       6.805959 37.40815 14.99252 32.53136 10.24268 4.876785 
18.15732 
1 1 1 5  14 -9  o 112.5471 7.708865 117.7974       15.78371 137.3620       
22.16246 97.66094       22.48407 120.9137 10.10730 101.1020 12.41152 19.81172 
16.00636 
1 1 1 5  14 -6  o 431.6579 9.238868 1710.202       72.99059 1869.352       
105.0874 1561.859       101.4568 450.6941 12.73973 411.8274 13.46039 38.86664 
18.53329 
1 1 1 5  14 -3  o 529.1758 15.89943 2573.167       153.9890 2699.002       
222.4649 2457.415       213.3666 540.8516 22.47372 516.0565 22.59024 24.79504 
31.86514 
1 1 1 5  14 0   o 309.4230 7.558857 876.7899       42.80723 939.7060       
61.23778 816.6675       59.86276 320.2277 10.44846 298.5079 10.95702 21.71979 
15.14023 
1 1 1 5  14 3   o 303.0847 14.90019 843.6817       82.65405 0.000000       
0.000000 843.6817       82.65405 ?        ?        303.0847 14.90019 0.000000 
14.90019 
1 1 1 5  14 6   o 189.2582 6.146590 328.2155       21.29106 323.4026       
30.59295 332.7361       29.64943 187.7299 8.903880 190.4426 8.506365 -2.712616 
12.31411 
1 1 1 5  14 9   o 136.9293 5.850945 172.7344       14.66327 161.6843       
21.14451 182.9717       20.35215 131.6361 8.827476 140.3146 7.957756 -8.678482 
11.88487 
1 1 1 5  14 12  o 53.35069 10.45883 29.13490       9.847428 29.23847       
10.52513 28.40746       27.89389 53.06607 11.18921 50.18034 20.06589 2.885735 
22.97473 
1 1 1 5  14 15  o 32.66795 12.82510 24.57747       11.19977 24.57747       
11.19977 0.000000       0.000000 32.66795 12.82510 ?        ?        0.000000 
12.82510 
1 1 1 5  15 -16 o 13.15144 6.661260 -2.559407      8.038445 32.39446       
32.54532 -4.830312      8.295459 15.06376 7.835880 12.82823 6.524976 2.235530 
10.19688 
1 1 1 5  15 -13 o 20.06451 8.741839 0.9146776      6.024408 6.537816       
16.15795 0.6776154E-02  6.492563 30.32142 13.69116 19.97473 8.873311 10.34669 
16.31513 
1 1 1 5  15 -10 o 79.94530 7.970417 60.21780       11.50678 70.40788       
17.28923 52.11489       15.41727 85.33426 11.35155 73.00704 11.95178 12.32722 
16.48341 
1 1 1 5  15 -7  o 201.6836 6.902964 373.6925       25.48088 414.7939       
36.84433 336.0124       35.27754 212.1182 9.490396 190.5509 10.15191 21.56731 
13.89708 
1 1 1 5  15 -4  o 355.9131 7.335836 1160.677       47.78614 1207.876       
61.71912 1090.036       75.50613 362.9400 9.291301 344.5528 11.97341 18.38718 
15.15556 
1 1 1 5  15 -1  f 1002.227 18.52697 9241.541       339.8434 9242.134       
481.7594 9240.954       479.4711 999.5299 26.33455 999.5170 26.20981 
0.1293945E-01  37.15458 
1 1 1 5  15 2   o 385.6636 8.535676 1362.805       60.24972 1361.746       
85.94235 1363.829       84.48819 385.2660 12.18816 385.5776 11.97225 
-0.3115845     17.08467 
1 1 1 5  15 5   o 90.32658 6.590543 75.16090       10.82026 82.17552       
15.70804 68.82720       14.92619 94.18961 9.230563 86.06752 9.641103 8.122086 
13.34744 
1 1 1 5  15 8   f 216.3420 6.438401 430.9202       25.49338 423.8551       
36.61605 437.5669       35.51530 213.8431 9.355520 217.3983 8.925877 -3.555283 
12.93047 
1 1 1 5  15 11  o 34.12421 11.54976 10.90570       8.582890 16.47306       
9.219663 -25.27270      23.50255 40.45039 11.75377 30.73619 14.70996 9.714191 
18.82907 
1 1 1 5  15 14  f 36.71764 12.18773 20.73480       9.560641 22.82977       
9.951120 -4.398994      34.46767 38.34206 12.41908 27.29331 13.82077 11.04876 
18.58083 
1 1 1 5  16 -14 o 32.56232 11.63202 16.11459       8.765894 41.28534       
22.84253 11.76762       9.492696 36.13861 16.30185 28.30673 11.56445 7.831879 
19.98717 
1 1 1 5  16 -11 o 47.97270 11.17051 23.52121       9.624831 20.84611       
14.40703 25.67752       12.93481 44.80117 14.96483 49.21870 13.80129 -4.417530 
20.35735 
1 1 1 5  16 -8  o 26.95020 10.33947 4.626450       7.152516 5.145028       
9.398331 3.912713       11.02586 29.99768 11.75706 30.82495 12.51307 
-0.8272686     17.16990 
1 1 1 5  16 -5  o 70.98189 6.567072 46.58622       8.434860 43.60235       
10.37594 52.40034       14.48372 68.40426 8.468739 74.70570 10.91504 -6.301445 
13.81512 
1 1 1 5  16 -2  o 156.7294 7.956512 225.6602       22.74861 266.0874       
31.94203 184.0506       32.40576 170.0237 10.31341 141.0201 12.69142 29.00359 
16.35355 
1 1 1 5  16 1   o 623.9547 12.32079 3572.892       140.7019 3579.239       
200.0718 3566.682       197.9108 623.6021 17.52951 622.5396 17.36977 1.062500 
24.67778 
1 1 1 5  16 4   o 200.6596 6.515207 368.9351       23.92746 392.6799       
34.50324 346.9359       33.21084 206.8907 9.111931 194.4554 9.331498 12.43530 
13.04240 
1 1 1 5  16 7   o 131.8167 6.083243 159.6913       14.67621 151.9863       
21.40576 166.5261       20.16073 127.9243 9.204101 134.1197 8.253131 -6.195351 
12.36243 
1 1 1 5  16 10  o 92.90454 6.479679 80.56345       10.94891 78.92175       
16.22764 81.93533       14.83420 90.77133 9.929781 92.93171 8.827498 -2.160378 
13.28628 
1 1 1 5  16 13  o 35.18798 12.79817 16.88274       10.66910 13.97104       
11.33109 39.64018       31.67817 32.61506 12.86949 39.47359 18.31770 -6.858536 
22.38664 
1 1 1 5  16 16  o 13.08182 6.784928 -1.514486      17.68231 -2.318468      
19.95843 1.419576       38.12748 13.09950 6.803252 13.27704 6.914610 
-0.1775436     9.700313 
1 1 1 5  17 -15 f 23.24847 10.07341 14.73671       7.910966 -3.659109      
25.87703 16.63326       8.308762 17.81292 9.195139 24.04139 10.37028 -6.228470 
13.85978 
1 1 1 5  17 -12 o 52.44785 12.29599 32.13591       11.59807 27.74445       
17.20926 35.79037       15.69889 44.58963 16.24861 51.86171 15.41163 -7.272079 
22.39499 
1 1 1 5  17 -9  o 95.05124 10.35144 85.97065       17.71691 0.000000       
0.000000 85.97065       17.71691 ?        ?        95.05124 10.35144 0.000000 
10.35144 
1 1 1 5  17 -6  o 62.19722 8.340708 36.27222       9.255529 31.18457       
12.62798 42.17774       13.60517 56.85544 12.47782 66.51366 11.59765 -9.658215 
17.03531 
1 1 1 5  17 -3  o 175.4120 6.395782 281.9520       20.53343 271.3009       
29.42791 292.0575       28.66444 171.6795 9.401262 178.4231 8.777768 -6.743591 
12.86207 
1 1 1 5  17 0   o 177.5255 6.386358 288.6773       20.75020 259.0565       
29.60579 317.2778       29.09140 167.7898 9.681695 186.0421 8.543681 -18.25226 
12.91239 
1 1 1 5  17 3   o 205.7773 6.504526 388.0353       24.49749 421.3051       
35.37639 357.3825       33.95658 214.2815 9.020288 197.3347 9.401824 16.94684 
13.02919 
1 1 1 5  17 6   o 161.4450 8.971534 241.1777       26.40486 297.1441       
42.05730 204.7641       33.92414 178.2416 12.98131 147.8824 12.65575 30.35922 
18.12960 
1 1 1 5  17 9   o 54.91394 10.15756 29.19257       9.832915 38.91282       
18.80829 25.53664       11.53479 61.89397 16.35666 50.79759 12.49338 11.09638 
20.58215 
1 1 1 5  17 12  o 44.20967 12.52959 23.29928       10.60205 23.93869       
11.41499 19.28376       28.60595 44.29879 13.13659 40.02370 18.13120 4.275089 
22.38996 
1 1 1 5  17 15  o 22.30095 11.21591 44.74485       20.57456 51.54129       
23.76510 24.40790       41.10946 21.78462 11.07702 18.70307 9.714293 3.081553 
14.73322 
1 1 1 5  18 -13 o 62.30850 11.58778 48.58913       12.72828 69.09622       
21.18837 37.01054       15.92111 62.09014 17.75334 46.56039 15.73065 15.52975 
23.71992 
1 1 1 5  18 -10 f 89.87130 8.012793 77.04122       13.04169 74.58669       
19.64430 78.97568       17.43940 85.76572 12.91508 89.52962 10.86544 -3.763901 
16.87771 
1 1 1 5  18 -7  o 189.3059 6.797413 330.2658       23.55138 353.8878       
34.13069 308.7950       32.53960 195.2935 9.548803 182.1103 9.798727 13.18315 
13.68191 
1 1 1 5  18 -4  o 173.3471 5.704986 275.5975       18.10004 300.3900       
23.06621 235.8678       29.19942 180.8777 6.967592 159.6865 10.04188 21.19122 
12.22239 
1 1 1 5  18 -1  o 334.3347 7.970937 1025.277       48.77522 1050.377       
70.16548 1001.807       67.84994 338.0042 11.34209 330.1121 11.23000 7.892151 
15.96107 
1 1 1 5  18 2   o 139.6482 6.401658 178.7681       16.36199 172.4981       
23.68980 184.4875       22.62557 136.7077 9.527608 141.4884 8.780514 -4.780762 
12.95657 
1 1 1 5  18 5   o 59.23611 8.716098 33.01423       9.167172 36.64217       
13.44313 29.86073       12.53331 61.78909 12.31943 55.63625 12.60081 6.152840 
17.62239 
1 1 1 5  18 8   o 65.89150 7.849431 40.79359       9.279910 50.92693       
14.14709 33.14034       12.29459 72.94087 10.93405 58.31812 11.92106 14.62276 
16.17607 
1 1 1 5  18 11  o 84.12778 7.124729 68.67542       10.86718 65.90153       
16.76725 70.68457       14.27003 78.49857 12.05604 83.57584 9.497690 -5.077271 
15.34778 
1 1 1 5  18 14  o 37.17290 16.14227 54.60727       20.40400 65.36592       
24.04001 26.89005       38.58609 36.26017 16.50210 25.64005 13.12724 10.62013 
21.08658 
1 1 1 5  19 -14 o 19.78216 9.764724 0.6536239      12.79535 0.000000       
0.000000 0.6536239      12.79535 ?        ?        19.78216 9.764724 0.000000 
9.764724 
1 1 1 5  19 -11 o 73.90240 9.155946 55.95979       12.11912 57.55849       
18.12836 54.66797       16.29579 69.50352 14.70961 69.13965 13.36126 0.3638763 
19.87199 
1 1 1 5  19 -8  o 104.3377 7.082512 101.3315       13.44490 98.39346       
19.10031 104.2169       18.92876 101.8260 10.39455 104.9686 9.972460 -3.142548 
14.40475 
1 1 1 5  19 -5  o 265.9096 7.607130 651.0526       37.02229 661.0760       
44.99474 630.0415       65.14439 267.5729 9.187794 259.4381 13.76868 8.134796 
16.55271 
1 1 1 5  19 -2  o 188.7813 6.662348 327.0463       23.01944 345.4462       
33.25405 310.1173       31.89713 193.7543 9.377453 183.3181 9.539829 10.43617 
13.37703 
1 1 1 5  19 1   o 169.9397 6.631464 264.9415       20.62589 278.3018       
29.93015 252.8582       28.46388 173.6958 9.450359 165.5437 9.433547 8.152115 
13.35294 
1 1 1 5  19 4   o 184.8860 10.06224 316.5670       33.92102 317.7666       
53.31422 315.7511       43.96846 183.5874 16.02760 183.8808 13.15142 
-0.2933502     20.73267 
1 1 1 5  19 7   o 187.3657 9.166392 325.9844       31.43381 325.8042       
42.38157 326.2047       46.86386 185.7598 12.53911 185.2150 13.92657 0.5447388 
18.73976 
1 1 1 5  19 10  o 68.16817 7.660526 44.81431       9.392086 55.50731       
15.50538 38.61715       11.80400 73.51443 11.93313 61.68183 10.85220 11.83260 
16.12978 
1 1 1 5  19 13  o 24.21358 11.14513 1.984291       11.38455 2.718704       
12.23374 -2.761653      31.09926 24.97525 11.51670 28.81802 14.39060 -3.842766 
18.43159 
1 1 1 5  20 -12 o 21.64993 9.850698 -1.389170      8.560048 15.28047       
12.45161 -16.32723      11.78717 34.78097 13.56012 19.54988 9.595190 15.23109 
16.61158 
1 1 1 5  20 -9  o 35.69385 11.38645 12.41646       8.389324 14.09193       
11.58552 10.56943       12.16421 38.57422 13.40691 35.88394 13.55080 2.690281 
19.06225 
1 1 1 5  20 -6  o 136.3789 5.756119 171.0678       14.36763 185.9708       
18.15043 146.0584       23.51274 142.0265 6.982470 124.9006 10.37965 17.12598 
12.50968 
1 1 1 5  20 -3  o 132.8782 12.71986 165.2825       30.55662 133.4659       
49.31899 185.1052       38.92857 115.9785 24.02440 139.9803 15.45232 -24.00185 
28.56477 
1 1 1 5  20 0   o 355.5682 13.10043 1171.520       85.25441 1095.798       
127.5886 1232.601       114.5918 340.2342 20.58615 363.0722 17.24456 -22.83807 
26.85450 
1 1 1 5  20 3   o 124.2801 6.775983 142.3268       15.35464 170.5739       
22.50929 117.7436       20.99879 135.7376 9.113385 112.4510 10.31795 23.28661 
13.76640 
1 1 1 5  20 6   o 139.5404 6.623047 179.3839       16.91478 174.1075       
24.95481 183.8683       23.00607 136.5277 10.05759 140.6051 8.986897 -4.077332 
13.48775 
1 1 1 5  20 9   o 41.69862 10.55272 17.48364       8.060538 19.33729       
13.24469 16.39322       10.15837 43.76579 14.33627 40.41648 12.47921 3.349312 
19.00682 
1 1 1 5  20 12  o 28.62285 12.35966 6.273036       11.82771 5.863960       
12.82690 8.596087       30.56679 28.90000 12.66893 34.94690 16.73844 -6.046907 
20.99231 
1 1 1 5  21 -13 o 22.08995 10.88020 -0.2048411     15.59565 -0.2048411     
15.59565 0.000000       0.000000 22.08995 10.88020 ?        ?        0.000000 
10.88020 
1 1 1 5  21 -10 o 19.69996 9.049617 -4.042131      7.455418 -8.934000      
10.01212 2.046312       11.16971 20.94579 9.902113 27.75074 11.99695 -6.804949 
15.55567 
1 1 1 5  21 -7  o 31.50139 11.09534 8.371886       7.948737 6.906345       
10.76614 10.12802       11.78528 32.61556 12.63870 36.11261 13.39784 -3.497051 
18.41844 
1 1 1 5  21 -4  o 188.6164 5.936921 326.8789       20.49505 338.5687       
25.99738 307.6845       33.31304 191.7448 7.407943 182.0489 10.03689 9.695862 
12.47464 
1 1 1 5  21 -1  o 176.3649 6.805966 285.7382       21.96901 262.9964       
31.69916 306.7571       30.47474 168.4731 10.33024 182.2278 9.166548 -13.75465 
13.81084 
1 1 1 5  21 2   o 285.6938 9.992437 753.5032       52.24932 700.2952       
72.22363 811.9275       75.68095 273.7568 14.46607 295.3246 14.00163 -21.56778 
20.13238 
1 1 1 5  21 5   o 30.70456 11.43802 6.772219       8.606884 8.965681       
13.02874 5.073786       11.46467 36.61462 13.97660 32.22278 12.87164 4.391842 
19.00064 
1 1 1 5  21 8   o 146.8969 8.360297 203.9830       22.38428 198.9575       
27.35306 214.1720       38.94777 143.7825 10.46604 145.7456 14.80646 -1.963104 
18.13200 
1 1 1 5  21 11  o 21.31747 9.407450 -0.2467868     7.181236 31.28503       
22.67651 -3.761511      7.570896 46.23653 18.21817 19.67992 9.069601 26.55661 
20.35090 
1 1 1 5  21 14  o 18.54823 9.441073 14.52363       17.59608 20.54223       
19.88928 -7.154614      37.74707 18.89248 9.652790 17.38892 9.036738 1.503561 
13.22267 
1 1 1 5  22 -11 o 64.01615 10.48772 45.06983       11.86229 44.74165       
17.45982 45.35119       16.16638 56.97142 16.05561 59.02724 14.94840 -2.055828 
21.93712 
1 1 1 5  22 -8  f 103.6432 8.253212 102.7575       15.52595 98.69410       
21.11271 107.5427       22.91145 99.34859 11.84461 103.3792 12.35378 -4.030586 
17.11463 
1 1 1 5  22 -5  o 165.6020 6.914985 253.1190       20.95874 244.7999       
30.29140 260.7592       29.02915 161.7170 10.28771 167.1871 9.526315 -5.470108 
14.02097 
1 1 1 5  22 -2  o 122.9899 6.982398 139.5704       15.65267 126.0591       
22.36476 152.5432       21.91455 116.2168 10.63228 128.1846 9.406575 -11.96784 
14.19609 
1 1 1 5  22 1   o 153.8973 6.881970 217.7366       19.38439 249.9362       
28.20648 188.9188       26.68417 164.2941 9.419662 142.5901 10.29402 21.70398 
13.95339 
1 1 1 5  22 4   o 137.8178 6.789383 174.9420       17.12553 166.9052       
24.85105 182.2104       23.63315 133.6955 10.23364 139.9659 9.278126 -6.270432 
13.81343 
1 1 1 5  22 7   o 37.39912 11.98040 13.33654       9.279967 18.59467       
14.42666 9.625230       12.12030 44.17992 14.97394 35.63309 13.50942 8.546829 
20.16738 
1 1 1 5  22 10  o 30.24302 10.98626 8.665491       7.858513 -4.581898      
14.98100 13.69462       9.230432 27.92768 12.82882 35.93980 11.97761 -8.012119 
17.55112 
1 1 1 5  22 13  o 27.45191 13.13617 34.60893       18.72693 41.99253       
21.71129 13.15247       37.01097 27.41412 13.36207 22.36739 11.52201 5.046724 
17.64375 
1 1 1 5  23 -12 o 22.97545 10.54454 4.259554       10.09006 1.962005       
14.63981 6.338501       13.92595 23.61604 11.38132 24.82214 11.71734 -1.206097 
16.33495 
1 1 1 5  23 -9  o 67.92639 9.285047 45.99164       11.24105 59.31931       
15.99671 32.99039       15.79960 75.37261 11.99822 53.78107 15.31414 21.59154 
19.45457 
1 1 1 5  23 -6  o 20.62363 9.009634 -1.085931      6.437677 3.158864       
7.646442 -11.41934      11.93034 25.92366 10.45641 23.37357 10.97481 2.550091 
15.15859 
1 1 1 5  23 -3  o 189.8147 6.989996 332.1534       24.28372 344.3797       
35.16216 321.0045       33.57735 192.2826 10.02615 185.6605 9.917291 6.622101 
14.10235 
1 1 1 5  23 0   o 160.2372 6.880651 236.2785       20.17908 249.9739       
29.36182 224.0197       27.77897 164.0598 9.823694 155.2783 9.825213 8.781570 
13.89388 
1 1 1 5  23 3   o 107.5832 9.010050 107.9402       17.57771 95.98028       
23.34027 123.6122       26.71797 100.3634 13.01269 114.0840 13.02960 -13.72060 
18.41469 
1 1 1 5  23 6   o 56.60925 10.67460 31.37500       10.65421 22.58623       
16.29732 37.93446       14.07947 48.09525 15.90998 61.61189 12.89939 -13.51665 
20.48223 
1 1 1 5  23 9   o 104.7364 7.593768 105.8450       14.45782 103.5440       
22.38680 107.4914       18.93647 99.32005 12.59865 103.5334 10.12284 -4.213356 
16.16162 
1 1 1 5  23 12  o 25.94478 12.38770 8.906770       16.46136 22.36625       
19.46411 -24.90264      30.84887 29.64428 13.95053 23.63966 12.07367 6.004622 
18.44969 
1 1 1 5  24 -10 o 26.79416 12.06191 0.5055376      12.43108 0.000000       
0.000000 0.5055376      12.43108 ?        ?        26.79416 12.06191 0.000000 
12.06191 
1 1 1 5  24 -7  o 25.82035 9.884657 4.725891       6.528350 11.42170       
7.865885 -10.09643      11.70319 34.32537 11.03350 23.28026 10.91141 11.04511 
15.51763 
1 1 1 5  24 -4  o 120.0309 6.075081 133.4537       13.30263 141.8020       
16.66252 118.7803       22.09059 123.3805 7.413190 111.7010 10.94609 11.67956 
13.22014 
1 1 1 5  24 -1  o 126.5089 8.436755 148.7857       19.42257 143.9917       
26.50971 154.3412       28.53760 123.5034 11.87419 127.7424 12.36056 -4.239029 
17.14001 
1 1 1 5  24 2   o 105.1629 7.297714 102.6403       13.95923 108.5827       
20.16874 97.17615       19.34001 107.4306 10.38715 101.5307 10.56222 5.899925 
14.81396 
1 1 1 5  24 5   o 40.30206 15.60081 11.82941       16.39058 -0.7270468     
31.72184 16.40262       19.14411 44.80150 19.77147 44.85075 16.98458 
-0.4924774E-01 26.06505 
1 1 1 5  24 8   o 99.28713 7.883826 94.65252       14.20854 71.56258       
21.65182 112.1165       18.83018 81.39003 15.09067 106.8351 9.737062 -25.44505 
17.95936 
1 1 1 5  24 11  o 34.58811 11.32700 16.06544       8.268181 6.776937       
16.10077 19.39221       9.635749 28.12567 13.05433 36.91499 12.23466 -8.789324 
17.89141 
1 1 1 5  25 -11 o 25.47861 12.04694 5.382280       14.82992 0.000000       
0.000000 5.382280       14.82992 ?        ?        25.47861 12.04694 0.000000 
12.04694 
1 1 1 5  25 -8  o 83.62826 8.661270 68.53086       13.06475 80.68327       
18.75027 57.06354       18.21409 88.37798 11.89391 72.35732 14.26067 16.02066 
18.56965 
1 1 1 5  25 -5  o 59.50309 12.59845 35.61118       13.29301 43.73143       
14.26893 -17.73359      36.57234 66.25839 12.21645 42.41535 19.68250 23.84304 
23.16555 
1 1 1 5  25 -2  o 53.02449 19.33462 24.87833       24.37252 -1.426282      
46.74824 34.69716       28.56137 53.90313 23.88404 60.02370 21.03974 -6.120567 
31.82951 
1 1 1 5  25 1   o 46.87712 17.58574 17.42613       20.41549 51.94873       
41.23135 6.213219       23.49821 71.71069 25.26868 42.85139 17.91428 28.85929 
30.97463 
1 1 1 5  25 4   o 49.65310 12.12193 24.59659       10.92003 25.19129       
15.96376 24.07360       14.97057 50.16031 15.66963 49.08400 15.14836 1.076302 
21.79472 
1 1 1 5  25 7   o 90.54605 13.09496 83.78458       21.07081 82.17310       
44.70147 84.24490       23.89152 77.16468 26.35710 89.28671 15.16233 -12.12203 
30.40712 
1 1 1 5  25 10  o 48.68536 11.94235 29.39653       10.56076 30.82095       
18.47709 28.70543       12.87019 42.42520 16.52450 45.21232 14.06079 -2.787125 
21.69711 
1 1 1 5  26 -9  o 15.91825 7.828770 -13.70393      7.975117 -9.568425      
9.766564 -21.97961      13.81591 19.64985 9.424810 20.44979 10.10408 
-0.7999382     13.81736 
1 1 1 5  26 -6  o 47.01529 10.30727 22.10452       8.624835 16.30007       
10.34895 35.30352       15.60582 40.36357 12.61770 57.81153 14.71231 -17.44795 
19.38191 
1 1 1 5  26 -3  o 100.9911 6.591841 95.09589       12.11741 98.09380       
14.92963 89.30871       20.74314 102.1187 8.053307 95.79471 12.10104 6.324013 
14.53584 
1 1 1 5  26 0   o 125.7087 7.440167 147.4404       17.04193 142.2095       
24.57238 152.2883       23.65563 122.0213 11.12508 126.6760 10.29208 -4.654610 
15.15567 
1 1 1 5  26 3   o 58.18159 11.16479 33.24450       11.45659 31.28101       
16.22453 35.19716       16.17969 55.35911 15.43372 58.72297 15.00001 -3.363865 
21.52208 
1 1 1 5  26 6   o 94.67904 10.99159 88.21631       18.69244 73.64665       
23.95763 110.8861       29.88428 83.03341 16.34648 102.1322 16.55379 -19.09876 
23.26447 
1 1 1 5  26 9   o 30.48247 11.98794 9.457844       9.801325 12.81621       
16.50461 7.628244       12.18202 34.63963 14.77164 30.21774 12.78033 4.421896 
19.53301 
1 1 1 5  27 -7  o 25.28371 10.34274 3.539876       7.605240 -4.434478      
9.142131 21.45961       13.70457 21.90856 10.04829 43.56866 14.59523 -21.66010 
17.71973 
1 1 1 5  27 -4  o 60.34322 9.009166 35.11799       9.645198 41.11424       
11.25362 18.52291       18.72157 65.12431 9.740674 45.56384 16.88990 19.56046 
19.49742 
1 1 1 5  27 -1  o 30.44192 12.01860 5.412265       9.887328 8.060330       
13.76746 2.591801       14.20856 35.96781 14.18789 32.89560 13.85162 3.072212 
19.82835 
1 1 1 5  27 2   o 96.45267 49.92979 18.90183       843.1313 13.20625       
1209.532 24.28520       1175.914 97.06750 50.45642 97.07230 50.44668 
-0.4806519E-02 71.34927 
1 1 1 5  27 5   o 82.66762 9.499355 66.17117       14.11153 80.94904       
20.70830 53.35959       19.28144 89.53753 13.01793 71.15427 15.26323 18.38326 
20.06072 
1 1 1 5  27 8   o 19.35255 9.248263 -9.211740      9.216999 -0.3540954     
15.22184 -14.33935      11.58152 28.77150 13.10838 20.43653 9.914924 8.334969 
16.43579 
1 1 1 5  28 -5  o 33.39741 11.24428 10.79694       8.134445 14.85930       
9.639912 0.7514717      15.15893 38.20618 12.20754 31.50405 13.79244 6.702131 
18.41889 
1 1 1 5  28 -2  o 50.39028 10.27867 25.00244       9.158476 18.82434       
11.09432 38.21980       16.22729 43.48354 12.96354 60.93784 14.71575 -17.45430 
19.61139 
1 1 1 5  28 1   o 49.81212 12.52250 24.90952       11.40414 18.98604       
15.99943 31.02712       16.25948 45.06818 15.75001 54.95630 15.49605 -9.888111 
22.09503 
1 1 1 5  28 4   o 27.08378 11.60586 0.8758765      10.27811 -9.764919      
14.27362 12.33486       14.81221 26.46045 12.28493 38.73569 14.87487 -12.27524 
19.29200 
1 1 1 5  28 7   o 37.03543 15.38503 13.73031       17.17578 -38.24778      
47.41941 21.57940       18.42704 36.17552 18.01729 41.73995 16.43024 -5.564434 
24.38392 
1 1 1 5  29 -6  o 14.06097 7.090783 -25.19333      8.531553 -27.04683      
11.17701 -22.60575      13.20614 17.01809 8.517345 20.25637 9.983863 -3.238276 
13.12336 
1 1 1 5  29 -3  o 41.51631 11.39441 17.67352       8.920542 24.97813       
10.74291 1.452289       16.00904 49.08476 12.04768 32.80526 14.27210 16.27950 
18.67725 
1 1 1 5  29 0   o 64.74378 11.32584 41.78456       12.93197 70.47211       
18.87807 16.42004       17.75105 83.69962 12.72398 43.24018 16.35968 40.45943 
20.72532 
1 1 1 5  29 3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  29 6   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 5  30 -4  o 54.86729 22.78607 46.46586       37.65991 0.000000       
0.000000 46.46586       37.65991 ?        ?        54.86729 22.78607 0.000000 
22.78607 
1 1 1 5  30 -1  o 49.31783 20.94456 21.44663       32.93343 0.000000       
0.000000 21.44663       32.93343 ?        ?        49.31783 20.94456 0.000000 
20.94456 
1 1 1 5  30 2   o 39.72749 17.53905 5.193741       24.98653 0.000000       
0.000000 5.193741       24.98653 ?        ?        39.72749 17.53905 0.000000 
17.53905 
1 1 1 6  1  -19 o 7.304075 3.796454 -0.6284814     21.19334 0.000000       
0.000000 -0.6284814     21.19334 ?        ?        7.304075 3.796454 0.000000 
3.796454 
1 1 1 6  1  -16 o 28.93781 14.35648 45.99384       28.95508 0.000000       
0.000000 45.99384       28.95508 ?        ?        28.93781 14.35648 0.000000 
14.35648 
1 1 1 6  1  -13 o 22.59928 10.92379 -19.37309      13.73239 0.000000       
0.000000 -19.37309      13.73239 ?        ?        22.59928 10.92379 0.000000 
10.92379 
1 1 1 6  1  -10 o 59.43547 12.08467 33.74302       12.69803 21.34848       
31.20192 36.20326       13.90126 56.68264 21.63107 61.51453 12.76533 -4.831890 
25.11687 
1 1 1 6  1  -7  o 463.0284 11.83459 1967.912       100.2927 2193.500       
175.1164 1857.800       122.3454 487.5630 19.62400 449.4955 14.87147 38.06754 
24.62239 
1 1 1 6  1  -4  o 403.0972 12.33934 1489.209       91.03539 1472.324       
129.6597 1505.625       127.8464 400.4857 17.68925 405.0207 17.24658 -4.534912 
24.70535 
1 1 1 6  1  -1  o 667.5012 15.08716 4082.372       184.3180 3992.976       
227.5855 4252.782       314.2199 659.9270 18.84258 680.5453 25.22715 -20.61835 
31.48733 
1 1 1 6  1  2   o 1842.645 48.00848 31485.18       1619.079 31751.14       
2289.980 31219.34       2289.466 1838.252 68.06412 1822.388 68.64120 15.86353 
96.66612 
1 1 1 6  1  5   o 475.4571 19.18337 2084.957       166.9339 2084.957       
166.9339 0.000000       0.000000 475.4571 19.18337 ?        ?        0.000000 
19.18337 
1 1 1 6  1  8   o 467.6794 13.89952 2009.201       118.9752 1971.933       
164.9696 2049.593       171.7478 462.4760 19.48976 471.4193 19.90560 -8.943359 
27.85828 
1 1 1 6  1  11  o 203.7899 8.924957 382.9031       33.28874 398.9219       
39.38536 342.8392       62.28704 207.7409 10.35868 189.8505 18.14680 17.89034 
20.89518 
1 1 1 6  1  14  o 68.43900 16.04739 55.45789       19.75219 55.45789       
19.75219 0.000000       0.000000 68.43900 16.04739 ?        ?        0.000000 
16.04739 
1 1 1 6  1  17  o 18.59383 9.536079 37.43877       21.29692 37.43877       
21.29692 0.000000       0.000000 18.59383 9.536079 ?        ?        0.000000 
9.536079 
1 1 1 6  2  -17 o 15.15789 7.810637 -11.15442      17.22958 0.000000       
0.000000 -11.15442      17.22958 ?        ?        15.15789 7.810637 0.000000 
7.810637 
1 1 1 6  2  -14 o 79.74757 13.40799 69.99117       18.87552 0.000000       
0.000000 69.99117       18.87552 ?        ?        79.74757 13.40799 0.000000 
13.40799 
1 1 1 6  2  -11 o 42.19482 16.06775 11.97393       17.19300 -56.11994      
30.68752 43.12659       20.75656 32.21790 15.74322 66.44437 16.99901 -34.22647 
23.16927 
1 1 1 6  2  -8  f 1034.011 22.61117 9883.773       427.9138 10142.48       
747.6107 9757.721       521.8513 1036.886 39.39455 1024.747 27.82414 12.13928 
48.22980 
1 1 1 6  2  -5  o 494.0801 14.56942 2246.172       131.7492 2218.407       
187.8128 2273.072       184.8651 489.5942 20.95948 495.7425 20.37466 -6.148285 
29.23058 
1 1 1 6  2  -2  o 639.4133 17.58954 3748.607       205.8471 3668.820       
291.3277 3828.157       290.8962 631.9401 25.18822 645.5729 24.61979 -13.63281 
35.22188 
1 1 1 6  2  1   o 376.8043 7.992002 1299.766       55.11627 1194.606       
77.89569 1405.198       77.99677 361.1644 11.78420 391.7293 10.87883 -30.56494 
16.03796 
1 1 1 6  2  4   o 882.3602 16.50857 7147.879       266.6023 7155.862       
376.8760 7139.882       377.1894 881.4249 23.36172 880.4290 23.40759 0.9958496 
33.07091 
1 1 1 6  2  7   o 741.6454 20.18286 5072.142       273.9602 5053.028       
385.2992 5091.685       389.6133 737.4423 28.54708 740.1738 28.76018 -2.731567 
40.52263 
1 1 1 6  2  10  o 90.14065 10.24533 75.73771       16.60238 57.52372       
20.57631 109.7184       28.10483 77.51545 15.04603 107.9137 14.60494 -30.39825 
20.96872 
1 1 1 6  2  13  o 30.44772 13.06106 1.827359       13.04163 -2.750482      
14.42639 22.29763       30.50628 29.45003 13.14515 50.18882 20.64367 -20.73879 
24.47358 
1 1 1 6  2  16  o 31.17780 14.88053 50.53912       23.70535 50.53912       
23.70535 0.000000       0.000000 31.17780 14.88053 ?        ?        0.000000 
14.88053 
1 1 1 6  2  19  o ?        ?        7.359509       22.82041 7.359509       
22.82041 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 6  3  -18 o 12.23763 6.361514 25.51808       19.36715 0.000000       
0.000000 25.51808       19.36715 ?        ?        12.23763 6.361514 0.000000 
6.361514 
1 1 1 6  3  -15 o 76.85812 14.69819 80.30787       19.92229 0.000000       
0.000000 80.30787       19.92229 ?        ?        76.85812 14.69819 0.000000 
14.69819 
1 1 1 6  3  -12 o 38.26192 12.59784 13.55098       10.22248 -9.824464      
35.23005 15.70002       10.68206 44.83653 20.23347 40.61187 12.83720 4.224667 
23.96219 
1 1 1 6  3  -9  o 95.18841 7.921129 83.66772       13.67471 83.22216       
33.34471 83.75780       14.99354 92.96674 20.17638 95.15079 8.706106 -2.184059 
21.97459 
1 1 1 6  3  -6  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  3  -3  o 754.8464 20.48469 5234.674       283.0065 5243.254       
401.1624 5226.173       399.3074 753.9781 29.07054 752.7667 28.98268 1.211426 
41.04987 
1 1 1 6  3  0   o 653.3449 12.50090 3909.853       149.4831 3997.611       
211.6269 3822.469       211.1759 660.3464 17.51018 645.6949 17.86934 14.65149 
25.01839 
1 1 1 6  3  3   o 1194.620 31.28021 13178.85       683.9239 12273.93       
965.6122 14089.81       968.8246 1146.870 46.00236 1230.272 43.02647 -83.40198 
62.98805 
1 1 1 6  3  6   o 278.4318 7.650280 710.4775       38.98563 653.2305       
46.93283 837.9044       70.02143 266.8664 9.608918 301.9877 12.66874 -35.12134 
15.90057 
1 1 1 6  3  9   o 191.4277 9.026376 336.2802       31.62472 331.6472       
42.13602 342.2566       47.85634 189.4978 12.21406 192.2969 13.68683 -2.799088 
18.34428 
1 1 1 6  3  12  o 98.18553 11.34797 92.46143       20.01696 93.85693       
24.32480 89.53418       35.22990 97.81496 13.98552 91.69615 21.38481 6.118805 
25.55200 
1 1 1 6  3  15  o 36.35769 15.23513 19.54070       17.05339 19.54070       
17.05339 0.000000       0.000000 36.35769 15.23513 ?        ?        0.000000 
15.23513 
1 1 1 6  3  18  o 11.71727 6.097301 6.209569       20.89419 6.209569       
20.89419 0.000000       0.000000 11.71727 6.097301 ?        ?        0.000000 
6.097301 
1 1 1 6  4  -19 o ?        ?        46.10638       21.94223 0.000000       
0.000000 46.10638       21.94223 ?        ?        ?        ?        0.000000 
?        
1 1 1 6  4  -16 o 25.59206 12.43861 26.03300       18.44892 0.000000       
0.000000 26.03300       18.44892 ?        ?        25.59206 12.43861 0.000000 
12.43861 
1 1 1 6  4  -13 o 125.2722 10.12937 154.0267       23.02572 0.000000       
0.000000 154.0267       23.02572 ?        ?        125.2722 10.12937 0.000000 
10.12937 
1 1 1 6  4  -10 f 222.8003 8.394671 456.2672       34.23166 440.1772       
72.98885 460.8044       38.75872 216.2382 18.62401 223.7724 9.463556 -7.534241 
20.89049 
1 1 1 6  4  -7  o 393.9333 9.920798 1422.428       71.52826 1474.816       
131.3286 1400.333       85.28845 400.3859 17.92141 390.7203 11.92658 9.665588 
21.52720 
1 1 1 6  4  -4  o 219.7560 9.249384 442.7851       37.20164 441.0457       
53.65510 444.3954       51.62569 218.6796 13.47142 219.5813 12.90252 
-0.9017487     18.65353 
1 1 1 6  4  -1  o 752.4216 16.44858 5190.764       226.5156 5382.609       
394.2609 5096.235       276.7509 764.7899 28.16652 745.1677 20.29208 19.62225 
34.71486 
1 1 1 6  4  2   o 473.5906 9.547836 2054.088       82.75924 2131.257       
117.1655 1977.251       116.9134 482.2315 13.27504 464.4563 13.75343 17.77521 
19.11501 
1 1 1 6  4  5   o 456.6115 9.278935 1912.476       77.54492 1967.940       
109.5536 1856.785       109.7769 462.6712 12.93737 449.3486 13.34809 13.32260 
18.58889 
1 1 1 6  4  8   o 387.5995 9.663893 1377.654       68.55573 1356.004       
82.59175 1425.617       122.9300 384.3535 11.74079 393.4306 17.07188 -9.077118 
20.71944 
1 1 1 6  4  11  o 135.8789 9.572353 171.6545       23.65344 148.2032       
30.13479 209.2903       38.17559 125.2491 13.35155 148.7960 14.18997 -23.54684 
19.48382 
1 1 1 6  4  14  f 23.44543 11.19005 -12.62446      13.40540 -27.09388      
14.91454 48.21563       30.58293 21.20755 10.48217 55.90718 21.39633 -34.69963 
23.82601 
1 1 1 6  4  17  o 18.54950 9.525906 41.95670       22.07539 41.95670       
22.07539 0.000000       0.000000 18.54950 9.525906 ?        ?        0.000000 
9.525906 
1 1 1 6  5  -17 o 17.77492 8.971025 16.81903       13.81262 0.000000       
0.000000 16.81903       13.81262 ?        ?        17.77492 8.971025 0.000000 
8.971025 
1 1 1 6  5  -14 o 67.25933 12.33198 49.77403       14.62132 0.000000       
0.000000 49.77403       14.62132 ?        ?        67.25933 12.33198 0.000000 
12.33198 
1 1 1 6  5  -11 o 128.6313 8.149959 153.4286       19.08799 85.87835       
48.70313 165.6878       20.74789 91.10019 27.16184 133.6098 8.529018 -42.50966 
28.46945 
1 1 1 6  5  -8  o 583.6272 12.08934 3128.219       129.1358 3070.233       
188.8147 3179.180       177.0078 576.9753 17.88011 587.4698 16.46260 -10.49445 
24.30464 
1 1 1 6  5  -5  o 680.5307 15.14614 4260.170       188.6506 4255.686       
230.4339 4269.283       328.5128 679.2988 18.53434 677.6593 26.48698 1.639526 
32.32773 
1 1 1 6  5  -2  o 549.6586 12.84790 2770.037       129.2509 2608.228       
226.3312 2848.344       157.4500 532.2231 23.23497 557.1400 15.44080 -24.91681 
27.89771 
1 1 1 6  5  1   o 286.7353 6.722567 752.7103       35.27969 752.5760       
50.03126 752.8431       49.75590 286.6473 9.536417 286.6995 9.482202 
-0.5224609E-01 13.44825 
1 1 1 6  5  4   o 591.0332 16.31672 3218.779       176.5034 3165.717       
250.0663 3271.458       249.1632 584.0306 23.39435 593.8701 22.92366 -9.839417 
32.75348 
1 1 1 6  5  7   o 486.3780 11.40594 2169.467       101.5344 2173.133       
123.2912 2161.739       178.9885 486.5432 13.84530 484.4109 20.18844 2.132294 
24.47990 
1 1 1 6  5  10  f 76.81293 7.700306 54.74655       10.67980 61.29480       
11.82684 25.81555       24.85923 81.27019 8.057320 55.68275 19.62065 25.58744 
21.21062 
1 1 1 6  5  13  f 40.52942 14.65758 15.94264       13.96582 18.11268       
16.13859 9.471852       27.86828 42.87450 15.71807 43.50367 18.87829 
-0.6291695     24.56517 
1 1 1 6  5  16  o 24.99269 12.28143 29.72721       19.49596 41.74810       
21.67652 -21.16482      44.60116 26.34369 12.94628 20.71736 10.74595 5.626326 
16.82503 
1 1 1 6  5  19  o ?        ?        12.07745       24.22331 12.07745       
24.22331 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 6  6  -18 f 10.26740 5.337314 2.611361       13.62336 0.000000       
0.000000 2.611361       13.62336 ?        ?        10.26740 5.337314 0.000000 
5.337314 
1 1 1 6  6  -15 o 44.76312 13.81225 30.70974       12.44685 0.000000       
0.000000 30.70974       12.44685 ?        ?        44.76312 13.81225 0.000000 
13.81225 
1 1 1 6  6  -12 o 49.86767 10.84581 24.70115       9.617085 45.81319       
38.85556 23.32341       9.925922 64.93361 24.28026 48.28609 11.41213 16.64752 
26.82849 
1 1 1 6  6  -9  o 157.7745 7.548700 228.3743       21.79803 122.2562       
44.13866 262.6039       25.06832 112.4972 22.22551 169.1536 8.097211 -56.65644 
23.65456 
1 1 1 6  6  -6  o 726.3019 16.01684 4845.083       212.9131 4701.365       
259.9998 5137.659       370.9676 714.7447 19.87530 745.3525 27.19354 -30.60785 
33.68258 
1 1 1 6  6  -3  o 389.3346 11.90085 1391.754       84.80262 0.000000       
0.000000 1391.754       84.80262 ?        ?        389.3346 11.90085 0.000000 
11.90085 
1 1 1 6  6  0   o 620.1493 12.14806 3526.224       137.8833 3422.501       
195.0229 3629.891       194.9700 610.3334 17.45863 628.6255 16.94600 -18.29211 
24.33045 
1 1 1 6  6  3   o 514.4693 10.26484 2428.105       96.65408 2342.593       
136.6398 2513.741       136.7393 504.6604 14.79345 522.8600 14.28892 -18.19955 
20.56744 
1 1 1 6  6  6   o 559.7015 10.95990 2871.678       112.2720 2725.733       
158.3984 3019.027       159.1576 544.7798 15.88625 573.4323 15.16480 -28.65253 
21.96233 
1 1 1 6  6  9   o 189.4241 6.922986 329.0565       24.00143 311.8144       
27.99046 376.9481       46.64936 184.3093 8.297635 201.8461 12.69212 -17.53676 
15.16379 
1 1 1 6  6  12  o 83.74599 11.93763 69.08232       17.77956 78.54381       
22.26692 52.43877       29.53272 88.12012 14.29616 68.44476 21.30170 19.67536 
25.65429 
1 1 1 6  6  15  o 33.83965 14.69158 19.95951       16.89400 30.74917       
19.08350 -19.13345      36.32479 38.28319 16.08301 28.36456 14.34303 9.918634 
21.54961 
1 1 1 6  6  18  f 10.61914 5.530213 37.47442       25.22953 37.47442       
25.22953 0.000000       0.000000 10.61914 5.530213 ?        ?        0.000000 
5.530213 
1 1 1 6  7  -16 o 25.53612 11.97524 26.40387       14.12922 0.000000       
0.000000 26.40387       14.12922 ?        ?        25.53612 11.97524 0.000000 
11.97524 
1 1 1 6  7  -13 o 42.17991 18.30986 9.396798       26.23250 0.000000       
0.000000 9.396798       26.23250 ?        ?        42.17991 18.30986 0.000000 
18.30986 
1 1 1 6  7  -10 o 93.71567 7.071987 81.17075       12.04069 94.59774       
22.99704 76.09991       14.13260 100.1815 12.83758 90.49696 8.637440 9.684525 
15.47284 
1 1 1 6  7  -7  o 533.7823 12.52427 2615.372       122.3559 2579.957       
149.4806 2687.280       212.9971 529.7397 15.41750 539.4545 21.57300 -9.714844 
26.51591 
1 1 1 6  7  -4  o 543.9542 12.50461 2715.018       124.4919 2878.608       
221.1409 2639.121       150.6274 558.6077 21.62986 535.9312 15.35629 22.67657 
26.52671 
1 1 1 6  7  -1  o 433.0259 9.054125 1718.870       71.75775 1629.989       
101.6229 1807.256       101.3393 421.2822 13.17984 443.6813 12.47953 -22.39917 
18.15067 
1 1 1 6  7  2   o 533.2551 10.61314 2608.782       103.5827 2622.310       
146.6609 2595.318       146.3159 533.9680 15.00690 531.2052 15.04945 2.762817 
21.25307 
1 1 1 6  7  5   o 341.7401 10.58263 1070.288       66.19086 1132.625       
94.43604 1010.089       92.80139 351.3156 14.68696 331.7293 15.28489 19.58624 
21.19752 
1 1 1 6  7  8   o 258.5282 7.677669 612.7465       36.32835 621.6273       
43.41898 592.0190       66.33227 260.2986 9.113797 253.1440 14.37619 7.154617 
17.02163 
1 1 1 6  7  11  o 74.53370 7.884105 52.04840       10.59181 57.40017       
11.56041 24.06669       26.43395 78.24235 8.194340 53.89690 20.05154 24.34545 
21.66129 
1 1 1 6  7  14  o 27.89617 12.75939 -1.965951      14.60213 -1.615838      
16.17731 -3.505695      33.92552 29.19746 13.38223 36.84889 17.64539 -7.651424 
22.14596 
1 1 1 6  7  17  o 16.75647 8.622809 25.34027       19.91472 41.38602       
21.68344 -61.15121      50.34251 17.49462 9.002410 15.00480 7.814162 2.489819 
11.92076 
1 1 1 6  8  -17 o 14.92336 7.517965 4.240856       9.455862 0.000000       
0.000000 4.240856       9.455862 ?        ?        14.92336 7.517965 0.000000 
7.517965 
1 1 1 6  8  -14 o 22.96591 9.954252 1.354615       7.730007 0.000000       
0.000000 1.354615       7.730007 ?        ?        22.96591 9.954252 0.000000 
9.954252 
1 1 1 6  8  -11 o 46.59533 9.425708 21.01931       7.762204 32.77378       
18.03362 18.34634       8.599598 57.07429 16.39652 43.28668 10.86995 13.78761 
19.67236 
1 1 1 6  8  -8  o 314.3392 11.41562 908.2833       65.67595 908.2833       
65.67595 0.000000       0.000000 314.3392 11.41562 ?        ?        0.000000 
11.41562 
1 1 1 6  8  -5  o 176.5232 5.953065 285.2773       19.23316 252.7559       
27.18594 317.8652       27.21369 165.8687 8.988675 186.3012 7.981111 -20.43250 
12.02058 
1 1 1 6  8  -2  o 501.5337 10.21531 2306.166       93.76913 2177.239       
132.9227 2433.886       132.2987 486.7981 14.91907 514.8071 14.04115 -28.00903 
20.48737 
1 1 1 6  8  1   o 458.6107 9.472754 1928.023       79.51129 1917.428       
112.6337 1938.547       112.2591 456.9489 13.46767 459.4724 13.34915 -2.523499 
18.96255 
1 1 1 6  8  4   o 672.5779 12.95924 4148.101       159.5256 4131.812       
225.6649 4164.372       225.5416 670.5645 18.38718 673.2137 18.30482 -2.649231 
25.94522 
1 1 1 6  8  7   o 532.2644 10.58898 2599.082       103.1549 2562.376       
145.5261 2636.150       146.2427 527.8176 15.06429 535.3869 14.92444 -7.569275 
21.20546 
1 1 1 6  8  10  o 159.1469 6.883329 232.9433       20.04957 234.1639       
23.06468 229.1687       40.55932 159.4365 7.904080 155.9326 14.37348 3.503906 
16.40340 
1 1 1 6  8  13  o 44.97889 11.31353 21.13121       9.304878 21.59987       
9.831374 17.10380       28.82034 45.30859 11.75492 45.73249 19.51137 
-0.4239006     22.77876 
1 1 1 6  8  16  o 23.56758 11.70151 31.70841       19.38558 39.44474       
21.71305 1.314826       43.03722 23.88779 11.94296 19.99866 10.37770 3.889132 
15.82185 
1 1 1 6  9  -18 o ?        ?        -67.20257      30.67597 0.000000       
0.000000 -67.20257      30.67597 ?        ?        ?        ?        0.000000 
?        
1 1 1 6  9  -15 o 23.67413 10.23716 6.878946       8.137257 0.000000       
0.000000 6.878946       8.137257 ?        ?        23.67413 10.23716 0.000000 
10.23716 
1 1 1 6  9  -12 o 47.99538 9.757842 22.79343       8.279559 24.27667       
22.75342 22.56706       8.888940 49.93215 18.59801 47.51898 10.50026 2.413170 
21.35747 
1 1 1 6  9  -9  o 214.5112 8.571736 423.0589       33.65326 391.9630       
40.78923 489.3545       59.55741 205.9077 10.86185 229.3428 14.25929 -23.43504 
17.92504 
1 1 1 6  9  -6  o 587.1262 17.12135 3170.719       183.9830 3251.336       
264.1264 3094.734       256.4269 593.0052 24.33576 578.5770 24.21554 14.42828 
34.33106 
1 1 1 6  9  -3  o 1701.232 36.46222 26860.64       1135.312 25566.99       
1970.405 27503.56       1389.064 1634.107 65.88197 1715.828 44.23235 -81.72046 
79.35323 
1 1 1 6  9  0   o 623.2502 17.04168 3569.407       194.3941 3458.431       
274.4687 3681.108       275.3632 612.1418 24.49810 631.6879 23.81743 -19.54614 
34.16763 
1 1 1 6  9  3   o 69.64471 5.897229 44.72155       7.446398 55.81371       
10.66209 34.15942       10.40423 77.70226 7.594310 60.29940 9.760918 17.40286 
12.36726 
1 1 1 6  9  6   o 464.1022 9.491613 1974.186       80.62358 1953.556       
114.0634 1994.783       113.9745 461.2995 13.50999 466.1582 13.35876 -4.858673 
18.99937 
1 1 1 6  9  9   o 59.81569 8.923354 33.62077       9.470174 33.69001       
10.42844 33.29512       22.61636 59.71265 9.888141 59.79995 18.64611 
-0.8729935E-01 21.10575 
1 1 1 6  9  12  o 58.87214 9.194489 33.74202       9.583184 39.76371       
10.23088 -9.349354      27.36838 64.09155 8.967301 38.07352 17.43410 26.01804 
19.60511 
1 1 1 6  9  15  o 27.47789 10.98427 11.77245       8.355735 10.83492       
8.595570 27.87302       35.62066 26.61402 10.95372 27.76713 14.05952 -1.153114 
17.82285 
1 1 1 6  9  18  o 8.699584 4.521775 2.238857       9.645448 2.238857       
9.645448 0.000000       0.000000 8.699584 4.521775 ?        ?        0.000000 
4.521775 
1 1 1 6  10 -16 o 30.88724 12.74974 32.43266       11.68843 0.000000       
0.000000 32.43266       11.68843 ?        ?        30.88724 12.74974 0.000000 
12.74974 
1 1 1 6  10 -13 f 79.44772 23.29193 93.66145       36.06186 0.000000       
0.000000 93.66145       36.06186 ?        ?        79.44772 23.29193 0.000000 
23.29193 
1 1 1 6  10 -10 o 119.2253 9.114774 132.7612       19.73876 135.3358       
23.50377 126.6000       36.35958 119.8924 10.82803 113.1355 18.17480 6.756943 
21.15585 
1 1 1 6  10 -7  o 164.0584 7.734559 246.7399       23.22429 290.0601       
50.82708 235.3087       26.10925 176.6815 15.88783 159.9161 8.956621 16.76543 
18.23854 
1 1 1 6  10 -4  o 513.8394 12.00552 2420.110       112.9059 2538.912       
202.6936 2366.665       135.9503 525.4179 21.07787 507.9358 14.62389 17.48212 
25.65414 
1 1 1 6  10 -1  o 423.3265 8.977295 1641.203       69.55517 1640.322       
98.80491 1642.068       97.93262 423.0477 12.76088 423.2788 12.64132 
-0.2311401     17.96227 
1 1 1 6  10 2   o 218.1003 6.166982 435.4617       24.61713 403.3927       
34.89636 467.2291       34.73197 209.8710 9.084883 225.8803 8.401227 -16.00929 
12.37399 
1 1 1 6  10 5   o 446.2655 9.266196 1824.774       75.68385 1773.212       
107.1925 1876.031       106.8745 439.6217 13.32222 452.2232 12.91258 -12.60150 
18.55307 
1 1 1 6  10 8   o 253.9424 6.583384 591.2620       30.59799 594.7898       
43.02390 587.6516       43.52464 254.4633 9.237963 252.9147 9.402704 1.548630 
13.18146 
1 1 1 6  10 11  o 82.71590 7.821133 64.47129       11.69992 65.90997       
12.92512 57.94378       27.53124 83.39715 8.590835 73.30360 19.97570 10.09354 
21.74467 
1 1 1 6  10 14  o 101.3615 8.236830 108.1207       15.14847 115.5642       
16.42020 65.57415       39.25748 104.0287 8.704148 46.42524 21.11265 57.60347 
22.83651 
1 1 1 6  10 17  o 13.41422 6.831031 5.008272       9.292922 5.008272       
9.292922 0.000000       0.000000 13.41422 6.831031 ?        ?        0.000000 
6.831031 
1 1 1 6  11 -17 o 12.48418 6.342621 4.799416       7.675392 0.000000       
0.000000 4.799416       7.675392 ?        ?        12.48418 6.342621 0.000000 
6.342621 
1 1 1 6  11 -14 f 36.77154 9.635235 15.89125       6.562713 -49.60237      
26.12964 20.30082       6.780042 23.21833 11.78657 42.33197 9.026553 -19.11364 
14.84594 
1 1 1 6  11 -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  11 -8  o 417.8787 9.207045 1605.215       70.41723 1687.938       
101.6881 1528.998       97.60719 427.5599 12.99466 406.9010 13.10644 20.65887 
18.45643 
1 1 1 6  11 -5  o 298.9053 7.221352 818.3527       39.50577 824.5775       
56.43256 812.3704       55.32315 299.9000 10.28122 297.6786 10.15432 2.221466 
14.45039 
1 1 1 6  11 -2  o 267.2799 6.982123 654.0493       34.15562 644.4373       
48.79350 663.2847       47.82766 265.2433 10.05100 269.1025 9.710753 -3.859283 
13.97574 
1 1 1 6  11 1   o 674.8727 18.29620 4180.466       225.9911 4114.480       
318.9700 4246.975       320.2330 668.4948 26.07014 679.2216 25.76002 -10.72681 
36.65012 
1 1 1 6  11 4   o 350.6100 7.883641 1125.854       50.58940 1164.273       
71.89043 1088.166       71.20295 356.4031 11.02101 344.5439 11.29133 11.85919 
15.77836 
1 1 1 6  11 7   o 110.1432 5.657024 111.4298       11.36543 104.1314       
16.14952 118.5917       15.99785 106.2191 8.375028 113.4607 7.750216 -7.241608 
11.41083 
1 1 1 6  11 10  o 60.08952 9.126979 34.38820       9.722006 31.38188       
10.66103 49.23396       23.69094 56.97526 10.61415 69.45583 18.35854 -12.48056 
21.20604 
1 1 1 6  11 13  f 50.51820 10.89056 27.22762       9.772971 25.30609       
10.35440 42.91022       29.58086 48.05480 11.84785 53.62843 20.90263 -5.573624 
24.02689 
1 1 1 6  11 16  f 13.74890 6.866732 -7.285789      7.093473 -7.285789      
7.093473 0.000000       0.000000 13.74890 6.866732 ?        ?        0.000000 
6.866732 
1 1 1 6  12 -15 o 37.22004 12.58699 26.55077       10.19360 53.58783       
33.94739 23.87136       10.68677 28.02339 14.13345 33.80531 12.71529 -5.781923 
19.01139 
1 1 1 6  12 -12 o 23.77992 9.334779 3.584003       5.932701 8.759038       
15.81706 2.736746       6.399952 36.53565 14.92716 23.52573 9.539175 13.00992 
17.71486 
1 1 1 6  12 -9  o 58.63877 8.559628 32.44777       8.915761 39.85105       
12.11292 23.69463       13.17101 64.66158 10.60275 49.49412 13.94374 15.16746 
17.51702 
1 1 1 6  12 -6  f 258.6567 8.744121 613.5344       41.39503 686.0433       
49.97293 455.0038       73.89172 273.4269 9.985852 221.2068 18.41850 52.22009 
20.95133 
1 1 1 6  12 -3  o 630.2885 12.11301 3642.297       139.7333 3521.686       
198.3360 3761.164       196.8974 619.1315 17.50291 639.9333 16.81112 -20.80176 
24.26862 
1 1 1 6  12 0   o 604.0423 11.68549 3343.404       129.1881 3177.368       
183.1441 3507.838       182.2583 588.4172 17.00588 618.3497 16.10441 -29.93250 
23.42119 
1 1 1 6  12 3   o 544.0810 10.88815 2713.105       108.4242 2749.434       
153.8596 2677.267       152.8156 547.2996 15.36000 540.0583 15.46032 7.241211 
21.79338 
1 1 1 6  12 6   o 259.6106 6.699589 617.5321       31.83311 615.5479       
45.29428 619.4688       44.74831 259.0280 9.554065 259.8616 9.408627 
-0.8335266     13.40904 
1 1 1 6  12 9   o 232.9605 6.430703 499.6288       27.41885 486.9977       
38.61491 512.4730       38.93933 229.2800 9.201964 235.2492 9.043818 -5.969223 
12.90220 
1 1 1 6  12 12  o 20.28995 9.131804 -2.755794      7.120291 -2.855867      
7.451774 -1.705453      24.14164 20.74621 9.339101 37.38351 16.82086 -16.63731 
19.23955 
1 1 1 6  12 15  o 25.91711 11.32585 12.41435       10.18060 12.41435       
10.18060 0.000000       0.000000 25.91711 11.32585 ?        ?        0.000000 
11.32585 
1 1 1 6  13 -16 o 12.58682 6.276624 -4.630914      5.829683 0.000000       
0.000000 -4.630914      5.829683 ?        ?        12.58682 6.276624 0.000000 
6.276624 
1 1 1 6  13 -13 o 34.24178 10.39388 13.04990       7.084886 26.58818       
18.80139 10.80931       7.648725 43.06361 16.69788 31.50251 10.89660 11.56111 
19.93878 
1 1 1 6  13 -10 o 66.64381 8.539324 42.10748       10.17621 39.81686       
14.39435 44.39619       14.38833 63.48820 12.82911 67.36568 12.11523 -3.877480 
17.64553 
1 1 1 6  13 -7  o 192.6465 6.489771 340.3684       22.88225 318.4857       
32.72311 361.3071       32.00948 185.8581 9.653002 198.3004 8.819553 -12.44232 
13.07536 
1 1 1 6  13 -4  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  13 -1  o 663.9122 12.57051 4041.506       152.7467 3980.283       
216.7704 4101.885       215.2703 658.1948 17.99439 668.2308 17.60148 -10.03601 
25.17162 
1 1 1 6  13 2   o 466.8634 9.812360 1997.203       83.84394 1943.160       
118.9444 2050.576       118.2055 460.1838 14.12227 472.7729 13.66082 -12.58908 
19.64832 
1 1 1 6  13 5   o 231.6818 6.554051 491.7111       27.79139 533.5668       
39.92789 452.3770       38.70647 241.2289 9.043545 222.0950 9.522181 19.13385 
13.13231 
1 1 1 6  13 8   o 265.6863 6.846373 648.9733       33.29186 622.6688       
47.26340 674.8776       46.90229 259.5808 9.948187 270.3653 9.478395 -10.78442 
13.74068 
1 1 1 6  13 11  o 15.98646 7.573563 -6.798146      5.915640 -5.420999      
6.148226 -23.97379      21.71281 17.17228 8.002556 29.80832 14.23092 -12.63603 
16.32667 
1 1 1 6  13 14  o 56.29538 14.77918 52.57147       15.42132 52.57147       
15.42132 0.000000       0.000000 56.29538 14.77918 ?        ?        0.000000 
14.77918 
1 1 1 6  13 17  o 10.34226 5.384630 -4.168699      18.90223 -6.489603      
20.84884 6.547902       44.80039 10.32857 5.378541 10.48109 5.446846 
-0.1525154     7.654857 
1 1 1 6  14 -17 o 9.707259 5.045123 -12.09965      38.20933 0.000000       
0.000000 -12.09965      38.20933 ?        ?        9.707259 5.045123 0.000000 
5.045123 
1 1 1 6  14 -14 o 20.81861 9.198733 2.402614       6.887076 35.57153       
21.16912 -1.523671      7.283299 35.80479 15.95678 18.78513 8.739395 17.01966 
18.19329 
1 1 1 6  14 -11 o 89.76862 7.775725 76.50342       12.64920 91.43798       
18.91287 64.41625       17.01467 96.61571 10.88517 80.38631 11.92633 16.22939 
16.14696 
1 1 1 6  14 -8  o 81.39495 7.107328 61.50216       10.48176 81.64387       
14.64021 40.31961       15.01373 93.59061 8.644546 64.50620 13.16251 29.08440 
15.74738 
1 1 1 6  14 -5  f 714.1819 13.56004 4692.650       177.2468 4898.676       
252.4082 4492.219       248.9571 727.8453 18.94768 696.7737 19.52200 31.07153 
27.20520 
1 1 1 6  14 -2  o 70.17307 7.770990 45.65963       9.813013 41.43726       
14.05534 49.67508       13.70662 66.19067 12.04586 72.85390 10.58948 -6.663223 
16.03870 
1 1 1 6  14 1   o 727.3102 14.15461 4855.369       188.4195 4856.515       
267.2774 4854.237       265.6608 726.2881 20.10689 726.1434 19.98926 0.1447144 
28.35238 
1 1 1 6  14 4   o 168.0986 8.264606 258.9810       25.42697 278.6510       
35.34652 237.8856       36.60480 173.9010 11.16445 160.4606 12.56447 13.44037 
16.80806 
1 1 1 6  14 7   o 202.4758 6.255885 376.2739       23.18303 373.9531       
33.15905 378.4929       32.42480 201.5350 8.989657 202.7888 8.736247 -1.253769 
12.53539 
1 1 1 6  14 10  o 52.36675 7.517017 26.02218       6.998006 30.14066       
10.58430 22.82356       9.327721 55.53400 10.80233 48.17954 10.84021 7.354458 
15.30361 
1 1 1 6  14 13  o 19.74214 9.129652 -3.155412      7.769791 -3.155412      
7.769791 0.000000       0.000000 19.74214 9.129652 ?        ?        0.000000 
9.129652 
1 1 1 6  14 16  o 16.16162 7.903783 8.254302       7.781960 7.424164       
7.950358 27.22997       38.01106 15.84697 7.798120 15.24329 7.933987 0.6036777 
11.12469 
1 1 1 6  15 -15 o 34.27745 10.77338 21.59046       7.533212 40.03674       
27.96102 20.14672       7.822461 23.44202 11.92902 31.81925 11.01889 -8.377234 
16.23938 
1 1 1 6  15 -12 o 43.04571 15.00105 21.94339       14.50910 18.40245       
16.32411 35.26333       31.66076 40.47569 15.59681 49.27091 20.70822 -8.795223 
25.92471 
1 1 1 6  15 -9  o 42.71902 10.23602 17.76606       7.898334 23.66869       
10.62236 10.46732       11.81196 49.11220 11.93460 36.54364 13.43950 12.56856 
17.97372 
1 1 1 6  15 -6  o 321.8999 7.932272 952.0176       46.73334 994.8839       
67.33633 912.1823       64.91216 328.4205 11.20239 314.4572 11.27862 13.96332 
15.89657 
1 1 1 6  15 -3  o 782.5450 21.09618 5659.790       302.1493 5832.940       
427.0939 5486.300       427.5138 790.7032 29.51219 766.3604 30.47956 24.34277 
42.42609 
1 1 1 6  15 0   o 797.5931 15.11422 5844.650       220.6356 5982.867       
313.1667 5708.428       310.8973 805.4199 21.24442 786.6289 21.59427 18.79095 
30.29254 
1 1 1 6  15 3   o 502.0773 10.47355 2312.513       96.24380 2268.051       
136.7928 2356.097       135.4359 496.5801 15.05100 506.1993 14.61854 -9.619202 
20.98176 
1 1 1 6  15 6   o 413.5276 9.030389 1572.974       68.34697 1559.779       
97.38013 1585.784       95.95016 410.6759 12.95576 414.1843 12.65737 -3.508423 
18.11245 
1 1 1 6  15 9   o 149.4649 5.981333 206.1151       16.36235 209.3014       
23.60030 203.1659       22.70536 149.7155 8.649607 147.5681 8.441791 2.147415 
12.08634 
1 1 1 6  15 12  o 58.53551 10.81106 36.44491       11.15567 36.54485       
12.11717 35.88910       28.57575 57.82236 11.84802 49.81696 20.17178 8.005405 
23.39393 
1 1 1 6  15 15  o 21.35881 9.595778 7.947937       7.821688 9.950743       
7.999699 -35.55801      37.28452 22.58239 9.949240 19.54398 10.12889 3.038410 
14.19795 
1 1 1 6  16 -16 o 12.57215 6.499005 4.115908       13.96849 0.000000       
0.000000 4.115908       13.96849 ?        ?        12.57215 6.499005 0.000000 
6.499005 
1 1 1 6  16 -13 o 20.11009 9.489602 -4.685295      9.119164 -4.076095      
14.38725 -5.094396      11.78999 24.59784 11.69885 22.40826 10.63788 2.189571 
15.81227 
1 1 1 6  16 -10 o 148.0260 6.947378 204.5038       18.82207 237.6780       
27.67665 175.9591       25.67301 157.9175 9.621686 135.3082 10.44770 22.60928 
14.20321 
1 1 1 6  16 -7  o 154.5327 11.35083 223.4819       31.87913 0.000000       
0.000000 223.4819       31.87913 ?        ?        154.5327 11.35083 0.000000 
11.35083 
1 1 1 6  16 -4  o 87.82588 7.129170 71.19030       11.36071 74.37470       
16.21116 68.11709       15.92559 89.41454 10.08198 85.47433 10.39403 3.940201 
14.48040 
1 1 1 6  16 -1  o 218.4168 7.422813 437.1038       29.67311 500.9889       
48.70558 399.3960       37.41926 233.6397 11.39000 208.6881 9.796909 24.95157 
15.02370 
1 1 1 6  16 2   o 300.4071 7.498194 826.9860       41.22638 855.7681       
59.01512 799.5526       57.61588 305.3830 10.55869 295.1742 10.66487 10.20883 
15.00751 
1 1 1 6  16 5   o 209.5258 6.514760 402.7499       24.98299 399.1747       
35.87819 406.1152       34.80865 208.3124 9.410376 210.1565 9.049737 -1.844086 
13.05576 
1 1 1 6  16 8   o 212.4831 6.495314 416.3170       25.25997 441.3113       
36.42844 393.1693       35.05699 217.9651 9.131566 205.6719 9.313037 12.29323 
13.04294 
1 1 1 6  16 11  o 35.28492 12.04957 12.18584       9.342617 16.43937       
10.10626 -12.81207      24.50006 39.85213 12.47068 33.82974 15.83408 6.022392 
20.15530 
1 1 1 6  16 14  o 63.04117 11.97641 57.19799       13.31321 59.29661       
14.24456 42.70563       37.43274 62.29771 12.91698 30.40427 15.26904 31.89345 
19.99980 
1 1 1 6  17 -14 o 34.24669 13.58766 26.57815       12.69550 67.45526       
21.82610 5.676030       15.60742 42.67152 17.49600 23.91021 11.57874 18.76131 
20.98040 
1 1 1 6  17 -11 o 81.13567 8.493862 65.01912       12.42626 82.85169       
18.64501 50.76854       16.66756 88.89796 11.74715 67.59401 13.93582 21.30396 
18.22643 
1 1 1 6  17 -8  o 110.8409 9.137629 115.0612       18.37189 147.1391       
52.76274 110.6354       19.59834 117.7364 25.24335 108.4330 9.987549 9.303482 
27.14733 
1 1 1 6  17 -5  o 65.30034 6.899684 39.61227       8.121306 43.73441       
9.824507 30.71728       14.43185 68.48811 7.987734 56.37280 14.04044 12.11531 
16.15357 
1 1 1 6  17 -2  o 341.0749 7.970979 1067.015       49.75880 1057.609       
71.41886 1075.887       69.36520 339.1492 11.50572 342.1266 11.07762 -2.977448 
15.97170 
1 1 1 6  17 1   o 251.7781 6.982287 581.0050       32.17541 606.7460       
46.37662 557.1164       44.67678 257.0998 9.855737 246.3565 9.908533 10.74324 
13.97550 
1 1 1 6  17 4   o 113.6803 6.478858 118.9452       13.42424 135.4633       
19.52151 104.1267       18.48995 121.0590 8.872451 105.9429 9.641271 15.11619 
13.10246 
1 1 1 6  17 7   f 213.1028 6.565524 418.2402       25.60749 436.4398       
37.09982 401.6799       35.38960 216.9847 9.341881 208.1799 9.288134 8.804810 
13.17346 
1 1 1 6  17 10  o 93.84982 6.588858 82.75457       11.24581 90.72369       
17.11246 76.69669       14.91998 96.81742 9.791799 89.20322 9.274176 7.614204 
13.48665 
1 1 1 6  17 13  f 45.14559 13.20372 28.69195       11.60094 27.32090       
12.47320 37.47895       31.57709 42.73431 13.90830 37.83685 17.79439 4.897465 
22.58497 
1 1 1 6  18 -15 o 16.42174 8.374565 14.01301       14.37517 0.000000       
0.000000 14.01301       14.37517 ?        ?        16.42174 8.374565 0.000000 
8.374565 
1 1 1 6  18 -12 o 53.27725 11.19995 32.71061       10.57445 53.05475       
16.10557 17.29515       14.01956 64.62991 14.01888 36.73101 14.36964 27.89890 
20.07524 
1 1 1 6  18 -9  o 121.0516 6.970902 136.9631       15.37900 145.6449       
22.19880 128.9506       21.32584 123.5561 9.899641 116.1018 10.13764 7.454376 
14.16950 
1 1 1 6  18 -6  o 128.6580 6.663990 152.7366       15.63825 159.1156       
22.24318 146.5016       21.99064 130.8119 9.352225 125.4265 9.653604 5.385376 
13.44084 
1 1 1 6  18 -3  o 146.3548 6.505384 196.5787       17.42562 207.1360       
25.06901 186.7089       24.23905 149.7432 9.191507 142.1116 9.371787 7.631592 
13.12685 
1 1 1 6  18 0   o 185.3575 6.816829 315.1022       23.12602 311.0372       
33.26389 318.9052       32.17363 183.6675 9.932291 186.0437 9.480231 -2.376205 
13.73045 
1 1 1 6  18 3   o 202.7502 6.706857 377.3316       24.88793 405.5839       
35.80939 350.9330       34.61470 209.9066 9.320997 195.2072 9.688498 14.69945 
13.44425 
1 1 1 6  18 6   o 102.7951 9.590866 98.64945       17.83585 121.1791       
29.69053 85.92856       22.31000 112.6459 14.75588 95.01202 13.18497 17.63386 
19.78837 
1 1 1 6  18 9   o 121.8410 6.423310 138.3151       14.27328 158.0684       
21.37824 122.4279       19.17237 129.1470 9.102643 113.4924 9.312029 15.65461 
13.02198 
1 1 1 6  18 12  o 29.97868 12.21062 8.687569       10.54305 12.49295       
11.38875 -14.11819      27.88040 33.09324 12.95004 30.57407 14.95386 2.519171 
19.78185 
1 1 1 6  18 15  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  19 -13 o 28.53004 12.76506 12.05524       13.69165 0.000000       
0.000000 12.05524       13.69165 ?        ?        28.53004 12.76506 0.000000 
12.76506 
1 1 1 6  19 -10 o 40.93513 11.71101 17.73263       9.217266 14.25882       
12.74180 21.54589       13.34981 37.95344 13.95838 44.25039 14.38810 -6.296947 
20.04630 
1 1 1 6  19 -7  o 81.09216 7.524288 61.35548       11.04018 71.06183       
15.46608 51.27089       15.76455 86.74886 9.919437 72.86796 12.25553 13.88090 
15.76684 
1 1 1 6  19 -4  o 195.5404 12.08229 356.1054       43.02898 354.6173       
68.19357 357.0898       55.46425 192.4334 19.63736 194.6582 15.70155 -2.224777 
25.14289 
1 1 1 6  19 -1  o 561.1868 17.03566 2940.952       174.9745 3065.130       
255.4341 2831.168       240.1732 566.7567 24.62486 545.1957 24.06931 21.56091 
34.43422 
1 1 1 6  19 2   f 259.4405 10.92324 621.5589       51.86776 678.0573       
78.98020 578.7144       68.77775 269.1035 16.10986 248.8633 15.17253 20.24014 
22.12992 
1 1 1 6  19 5   o 196.9996 8.883478 358.3553       32.02999 336.7230       
43.74388 383.3585       47.02879 189.6858 12.67304 202.4183 12.75951 -12.73245 
17.98363 
1 1 1 6  19 8   o 187.2469 9.340476 329.1109       32.01047 345.4736       
43.15989 309.1059       47.72246 189.6170 12.50663 177.6302 14.81417 11.98677 
19.38751 
1 1 1 6  19 11  o 78.89091 7.368793 61.63347       10.51656 64.47080       
16.74442 59.78514       13.51462 75.72452 12.51908 75.35104 10.05010 0.3734818 
16.05403 
1 1 1 6  19 14  o 18.19854 9.248120 -6.853355      16.39095 -10.25287      
18.65413 4.661993       34.33250 18.24336 9.323329 20.10267 10.38485 -1.859312 
13.95598 
1 1 1 6  20 -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  20 -11 o 48.52496 11.54757 26.41401       10.10724 37.88486       
14.49084 15.54653       14.10459 55.87042 14.15454 37.22028 14.45409 18.65014 
20.23046 
1 1 1 6  20 -8  o 89.60480 7.459505 75.53200       12.12231 77.85701       
16.97929 73.11480       17.31265 89.80698 10.52987 86.71799 11.16753 3.088989 
15.34901 
1 1 1 6  20 -5  o 64.57968 7.226953 38.90026       8.395555 37.69458       
10.23055 41.38669       14.69162 63.20485 9.106672 65.48874 12.71574 -2.283890 
15.64038 
1 1 1 6  20 -2  o 42.14705 11.12687 17.01427       8.709453 8.314597       
12.19948 26.05750       12.43804 35.57994 13.53809 51.98508 13.08282 -16.40514 
18.82658 
1 1 1 6  20 1   o 192.4395 6.590110 340.0724       23.21108 321.1983       
33.54242 357.4146       32.15253 186.3684 9.868786 197.0025 8.917335 -10.63408 
13.30082 
1 1 1 6  20 4   f 100.4444 7.155583 93.30313       13.06866 102.4564       
19.09631 85.23993       17.92316 104.7654 10.08372 95.40112 10.43500 9.364235 
14.51106 
1 1 1 6  20 7   o 146.8465 6.573526 199.4539       17.66730 200.3988       
26.00595 198.6441       24.07618 145.9484 9.792395 145.5833 9.081110 0.3651733 
13.35506 
1 1 1 6  20 10  o 34.57227 11.06915 12.43967       7.922739 13.43403       
13.93297 11.96452       9.631433 37.15876 14.38383 34.42910 12.20405 2.729660 
18.86354 
1 1 1 6  20 13  o 31.58396 13.50629 23.64939       13.86802 17.60160       
15.06146 57.33794       35.54754 28.09777 12.89080 30.03142 15.05359 -1.933651 
19.81876 
1 1 1 6  21 -12 o 33.02517 12.57267 15.84052       10.52508 5.594453       
15.25038 25.15959       14.54415 27.51762 12.74831 37.78121 14.67601 -10.26359 
19.43977 
1 1 1 6  21 -9  o 74.49967 8.615346 54.41251       11.53053 54.82315       
16.45758 54.01660       16.15975 71.94625 12.97563 71.52100 12.81577 0.4252472 
18.23763 
1 1 1 6  21 -6  f 100.1640 6.144341 92.92817       11.20966 85.08269       
13.75230 108.4607       19.35022 95.43432 7.945613 107.2474 9.972274 -11.81310 
12.75065 
1 1 1 6  21 -3  o 257.3754 9.363920 612.0432       44.10960 596.5667       
61.25768 628.7086       63.56718 252.5471 13.29974 259.2185 13.44474 -6.671326 
18.91148 
1 1 1 6  21 0   o 241.0748 7.261035 534.3527       32.03751 561.2180       
46.44279 509.9618       44.25230 246.4762 10.29521 234.9523 10.29077 11.52386 
14.55648 
1 1 1 6  21 3   o 334.6737 11.00125 1038.643       67.38634 999.2379       
93.41729 1081.391       97.29852 326.0760 15.65309 339.2046 15.67242 -13.12857 
22.15048 
1 1 1 6  21 6   o 44.32444 11.24821 19.18728       9.140206 16.32257       
13.83055 21.40860       12.17883 42.70875 14.65948 46.83479 13.48022 -4.126034 
19.91524 
1 1 1 6  21 9   o 58.60254 9.483421 34.36859       9.824117 36.99987       
15.75992 32.69634       12.56386 57.59755 14.85363 55.38832 12.66866 2.209225 
19.52243 
1 1 1 6  21 12  f 32.43921 11.00385 13.80248       7.790877 19.26015       
14.47097 11.57489       9.245111 34.00937 14.12435 29.73826 11.65933 4.271101 
18.31495 
1 1 1 6  22 -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  22 -10 o 41.21472 11.94872 18.80340       9.537704 33.09441       
13.38085 4.043716       13.59848 53.56485 13.61866 30.59218 13.23124 22.97267 
18.98772 
1 1 1 6  22 -7  o 61.48425 13.14065 38.51646       14.33886 -0.2942583     
50.69443 41.89146       14.94932 52.64911 23.96185 64.17101 13.16980 -11.52191 
27.34253 
1 1 1 6  22 -4  o 230.8138 6.282299 490.7567       26.53926 507.9837       
33.97624 463.7964       42.50429 234.3764 7.920509 223.1082 10.40900 11.26814 
13.07982 
1 1 1 6  22 -1  o 203.5252 7.062898 381.1796       26.30931 392.8208       
38.07516 370.5427       36.39561 206.0141 10.09803 200.1227 9.936747 5.891342 
14.16718 
1 1 1 6  22 2   o 181.0400 6.809669 301.6124       22.56363 295.4971       
32.55259 307.2674       31.30364 178.3495 10.01303 182.0301 9.428324 -3.680618 
13.75333 
1 1 1 6  22 5   o 84.85999 7.836475 67.32108       12.03369 54.24408       
17.83632 78.24665       16.30323 74.47837 13.58536 90.98991 9.952022 -16.51154 
16.84057 
1 1 1 6  22 8   o 46.55893 12.42689 22.60891       10.78705 31.08107       
15.98678 15.52769       14.61565 53.31435 15.47339 40.52376 14.94265 12.79058 
21.51066 
1 1 1 6  22 11  o 44.43967 11.34375 23.52850       9.257839 47.43249       
16.78518 13.07752       11.09863 57.94445 15.51722 33.11318 12.83214 24.83128 
20.13573 
1 1 1 6  23 -11 o 31.04683 12.11398 12.59071       9.943501 9.764714       
13.60194 15.83447       14.57266 29.52208 12.99125 32.82687 13.93623 -3.304790 
19.05232 
1 1 1 6  23 -8  o 39.00695 14.26276 14.40386       13.27601 0.000000       
0.000000 14.40386       13.27601 ?        ?        39.00695 14.26276 0.000000 
14.26276 
1 1 1 6  23 -5  o 37.75526 10.52132 13.89655       7.541722 11.63119       
9.030023 19.12076       13.71292 35.61272 11.84583 44.68158 14.58511 -9.068863 
18.78960 
1 1 1 6  23 -2  o 142.3620 6.963706 186.9034       18.14441 182.1942       
25.90058 191.4417       25.42613 139.5887 10.20878 143.2348 9.757046 -3.646042 
14.12158 
1 1 1 6  23 1   o 148.8129 6.801602 204.0246       18.52509 216.9070       
26.81350 192.2599       25.62382 152.6305 9.648161 143.6207 9.806687 9.009857 
13.75711 
1 1 1 6  23 4   o 70.74131 8.747615 47.27098       11.08449 53.08900       
16.12672 42.06100       15.26077 73.98487 12.34451 65.42574 13.19968 8.559135 
18.07259 
1 1 1 6  23 7   o 25.96945 10.92282 1.780540       8.819091 18.26297       
14.02905 -8.988663      11.33991 42.95465 14.76313 23.28253 10.85611 19.67212 
18.32499 
1 1 1 6  23 10  o 28.00526 11.00534 6.819900       8.254538 4.579124       
14.95945 7.800837       9.897760 30.87907 13.60493 29.82670 11.94369 1.052376 
18.10375 
1 1 1 6  24 -9  o 40.52020 12.14944 18.19471       9.724061 20.15764       
13.24194 15.89732       14.32571 41.79392 14.34422 38.50529 14.66589 3.288631 
20.51450 
1 1 1 6  24 -6  o 145.5314 10.57903 205.0681       27.98531 205.0681       
27.98531 0.000000       0.000000 145.5314 10.57903 ?        ?        0.000000 
10.57903 
1 1 1 6  24 -3  o 58.57417 10.25514 33.13986       10.59344 23.29704       
14.79550 43.49336       15.17447 48.80075 15.05929 66.45533 12.94142 -17.65458 
19.85605 
1 1 1 6  24 0   o 136.7867 7.154644 173.4453       17.84960 184.7647       
25.80803 163.0653       24.71381 140.3127 10.11750 131.7005 10.33583 8.612167 
14.46351 
1 1 1 6  24 3   o 122.1975 12.48678 143.6078       27.53446 122.0887       
48.19640 154.0341       33.54820 105.0902 25.35052 125.3474 14.91618 -20.25718 
29.41329 
1 1 1 6  24 6   o 33.92298 12.14922 10.05265       9.568567 17.97115       
14.40202 3.795160       12.80272 43.16452 14.95106 31.76933 13.24723 11.39519 
19.97557 
1 1 1 6  24 9   o 26.05721 10.91546 3.327367       8.749462 -4.167366      
15.01785 7.178448       10.76518 27.94535 12.83977 30.59597 12.38376 -2.650621 
17.83864 
1 1 1 6  25 -10 o 29.22832 11.72440 10.20806       9.555775 30.12308       
12.88845 -14.10367      14.24026 44.74428 14.09622 21.55063 10.57097 23.19365 
17.61956 
1 1 1 6  25 -7  o 31.15088 11.80773 7.779148       9.258012 -1.082996      
12.34195 19.18206       13.99981 28.00543 12.34719 43.20667 14.75024 -15.20123 
19.23597 
1 1 1 6  25 -4  o 41.44088 10.47167 16.96834       7.945677 20.87683       
9.634015 8.654537       14.05086 45.78534 11.50941 36.39240 14.34023 9.392937 
18.38773 
1 1 1 6  25 -1  o 38.16890 12.15663 13.73555       9.565533 6.845353       
13.55438 20.57177       13.50119 35.06136 13.99903 46.04399 14.41480 -10.98264 
20.09376 
1 1 1 6  25 2   o 128.5442 7.247269 154.0560       16.98088 159.7660       
24.63661 148.8884       23.43741 129.6341 10.47317 125.1841 10.32147 4.450043 
14.70442 
1 1 1 6  25 5   o 48.09002 12.27522 23.31663       10.84084 -0.6072306     
15.83008 44.44590       14.87681 32.42453 14.14752 66.57816 12.67162 -34.15363 
18.99269 
1 1 1 6  25 8   o 40.94781 12.43150 18.17864       10.13441 -0.5030552     
15.58827 31.85572       13.33787 30.45623 13.62416 53.33669 13.61642 -22.88045 
19.26200 
1 1 1 6  26 -8  o 42.03730 12.73207 20.48372       10.63960 3.834162       
14.64605 39.08825       15.48205 30.68674 13.49273 56.34412 14.81609 -25.65738 
20.03922 
1 1 1 6  26 -5  o 43.78678 10.55312 19.15633       8.357922 15.48614       
9.837154 28.68199       15.84793 39.58724 12.28978 52.36199 15.46628 -12.77475 
19.75461 
1 1 1 6  26 -2  f 110.7951 7.718484 114.9951       15.55391 119.1106       
22.08673 110.9462       21.90746 111.4901 10.96584 107.4123 11.31385 4.077751 
15.75604 
1 1 1 6  26 1   o 101.5766 9.073750 97.52048       16.69140 103.0498       
21.55302 89.23515       26.38314 103.4364 11.58369 94.15884 15.87392 9.277550 
19.65104 
1 1 1 6  26 4   o 50.70632 12.25626 25.83138       11.24841 49.17368       
15.95762 2.779135       15.85816 70.13609 12.90694 34.27414 14.54356 35.86196 
19.44490 
1 1 1 6  26 7   o 80.77884 12.69680 69.26295       18.15226 75.71984       
23.00635 58.61372       29.54571 81.36794 16.01872 65.22919 21.41445 16.13875 
26.74281 
1 1 1 6  27 -6  o 19.93224 9.090389 -3.631249      7.343871 -6.466479      
8.621242 3.866817       14.02007 20.33630 9.476792 31.73204 13.57515 -11.39573 
16.55579 
1 1 1 6  27 -3  o 19.19833 8.872106 -5.528617      7.319120 -2.765082      
8.454348 -13.79609      14.62291 22.59913 10.07686 25.69036 12.09042 -3.091228 
15.73917 
1 1 1 6  27 0   f 122.0194 7.699550 139.4573       17.10684 131.0580       
24.55362 147.3803       23.84729 116.5558 11.66662 124.2039 10.59169 -7.648132 
15.75735 
1 1 1 6  27 3   o 105.8143 8.116410 105.7875       15.59890 101.9955       
22.25882 109.4470       21.86676 101.9402 12.17085 106.0386 11.44876 -4.098442 
16.70939 
1 1 1 6  27 6   o 76.93024 9.699570 59.25868       13.35351 43.54017       
19.65078 72.74458       18.20179 60.48494 17.02882 83.29556 12.31034 -22.81062 
21.01250 
1 1 1 6  28 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  28 -4  f 49.42052 10.47408 24.80873       9.179687 25.13691       
10.97689 24.04531       16.74172 49.00691 12.26676 47.27384 16.13017 1.733067 
20.26465 
1 1 1 6  28 -1  f 77.25031 9.518231 57.57825       13.17287 58.74200       
18.57145 56.39989       18.68760 75.97961 13.86582 74.19910 14.27920 1.780510 
19.90368 
1 1 1 6  28 2   f 113.8073 8.059111 122.8586       16.67815 134.4359       
24.13652 112.2796       23.07238 117.0685 11.40990 106.5018 12.04852 10.56672 
16.59375 
1 1 1 6  28 5   o 25.41099 12.23893 -19.20514      16.86847 -45.80418      
44.42472 -14.72404      18.23410 37.55912 18.47299 27.90356 13.24165 9.655560 
22.72868 
1 1 1 6  29 -5  o 64.34695 24.83440 79.42929       41.43808 0.000000       
0.000000 79.42929       41.43808 ?        ?        64.34695 24.83440 0.000000 
24.83440 
1 1 1 6  29 -2  o 54.36172 20.76981 34.03233       28.78785 7.200007       
60.56702 41.86330       32.72013 53.02818 24.84411 58.30475 22.17466 -5.276566 
33.30083 
1 1 1 6  29 1   o 34.80490 15.80614 -5.105053      21.90618 46.01638       
53.95091 -15.19719      23.97115 61.64520 26.50776 33.22872 15.58760 28.41647 
30.75117 
1 1 1 6  29 4   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 6  30 0   f 44.86111 19.10934 16.84322       27.56570 116.9466       
59.50028 -10.51433      31.10521 77.34404 29.78444 37.86163 17.75941 39.48241 
34.67722 
1 1 1 7  1  -18 o 12.33288 6.417130 30.06844       22.91362 0.000000       
0.000000 30.06844       22.91362 ?        ?        12.33288 6.417130 0.000000 
6.417130 
1 1 1 7  1  -15 o 36.58872 15.15693 19.30493       16.60342 0.000000       
0.000000 19.30493       16.60342 ?        ?        36.58872 15.15693 0.000000 
15.15693 
1 1 1 7  1  -12 o 107.4880 10.29863 109.5832       20.01237 97.89314       
44.83461 112.4918       22.36385 93.95254 25.44531 108.4824 11.43594 -14.52990 
27.89704 
1 1 1 7  1  -9  o 62.98830 10.56326 37.42475       11.74658 29.76449       
26.43409 39.30959       13.11233 59.15011 20.26806 64.43507 11.54249 -5.284954 
23.32431 
1 1 1 7  1  -6  o 567.6733 16.27431 2970.328       169.0867 2949.903       
241.0190 2990.123       237.2743 563.5748 23.36637 567.5893 22.84063 -4.014526 
32.67540 
1 1 1 7  1  -3  o 436.4725 10.69719 1745.022       85.45453 1674.005       
105.1668 1883.034       146.6085 427.3824 13.44479 453.0354 17.68149 -25.65302 
22.21255 
1 1 1 7  1  0   o 547.2639 15.24397 2744.321       152.6875 2594.447       
215.9783 2894.069       215.8871 531.7250 22.19293 561.6703 21.00084 -29.94531 
30.55424 
1 1 1 7  1  3   o 893.0062 23.61767 7331.209       386.0112 7317.841       
546.0448 7344.563       545.7598 890.1326 33.51700 891.7756 33.43779 -1.643005 
47.34422 
1 1 1 7  1  6   o 188.6164 6.513448 325.9420       22.48531 359.8449       
27.03235 249.8136       40.50775 198.1478 7.453944 164.2538 13.59681 33.89401 
15.50595 
1 1 1 7  1  9   o 295.9282 10.56408 804.3610       57.21717 810.1122       
77.29700 797.3902       85.09910 296.5389 14.24205 293.5421 15.89895 2.996887 
21.34508 
1 1 1 7  1  12  o 90.41703 10.54040 77.93855       17.11540 99.26052       
19.75471 13.75321       34.27479 102.1013 10.73198 52.31924 21.73371 49.78205 
24.23901 
1 1 1 7  1  15  o 22.19335 10.80542 -13.70149      14.08624 -13.70149      
14.08624 0.000000       0.000000 22.19335 10.80542 ?        ?        0.000000 
10.80542 
1 1 1 7  1  18  o 12.09502 6.290948 15.35685       20.67546 15.35685       
20.67546 0.000000       0.000000 12.09502 6.290948 ?        ?        0.000000 
6.290948 
1 1 1 7  2  -19 o 6.916641 3.594867 6.610211       19.29452 0.000000       
0.000000 6.610211       19.29452 ?        ?        6.916641 3.594867 0.000000 
3.594867 
1 1 1 7  2  -16 o 25.08599 12.08817 18.87582       16.50205 0.000000       
0.000000 18.87582       16.50205 ?        ?        25.08599 12.08817 0.000000 
12.08817 
1 1 1 7  2  -13 o 84.01456 10.86772 70.37095       16.31929 36.50745       
43.92496 75.79372       17.57745 57.77691 24.34300 86.94335 11.31421 -29.16644 
26.84386 
1 1 1 7  2  -10 o 231.6552 8.605300 493.2635       36.48517 501.7836       
71.81815 490.2997       42.35841 231.5617 17.06595 230.7762 10.02859 0.7854767 
19.79443 
1 1 1 7  2  -7  o 523.8214 15.44894 2521.233       148.1120 2493.105       
211.8609 2548.123       207.1429 519.7540 22.27125 525.6017 21.53302 -5.847717 
30.97869 
1 1 1 7  2  -4  o 197.3090 7.287415 356.6090       26.31653 324.2704       
32.64964 416.5822       44.46282 187.8450 9.527841 212.7977 11.45842 -24.95277 
14.90219 
1 1 1 7  2  -1  o 741.4030 19.96624 5042.877       270.9313 5110.477       
383.6915 4975.655       382.6201 745.4359 28.12312 735.4982 28.42352 9.937744 
39.98507 
1 1 1 7  2  2   o 95.40073 4.725467 83.30143       8.250967 66.46520       
11.61776 100.4358       11.72017 84.86955 7.558435 104.5667 6.151045 -19.69718 
9.745014 
1 1 1 7  2  5   o 349.8037 8.793761 1122.280       56.29989 1094.088       
68.51738 1180.879       98.78250 345.1808 10.84540 358.0433 15.07426 -12.86252 
18.57030 
1 1 1 7  2  8   o 327.6877 10.84256 985.0721       65.02797 998.7894       
89.65458 969.8449       94.46039 329.6053 14.86175 324.6865 15.89561 4.918793 
21.76102 
1 1 1 7  2  11  o 147.5272 9.522152 201.9858       25.57354 198.6572       
32.37272 207.5111       41.70893 145.6362 12.25913 147.8278 15.65391 -2.191635 
19.88294 
1 1 1 7  2  14  o 19.61691 9.455310 -12.75165      10.11239 -13.14779      
10.81963 -10.01529      28.43641 20.37962 9.812167 35.13043 16.63198 -14.75081 
19.31065 
1 1 1 7  2  17  o 17.82135 9.141933 26.41799       19.68848 26.41799       
19.68848 0.000000       0.000000 17.82135 9.141933 ?        ?        0.000000 
9.141933 
1 1 1 7  3  -17 o 19.12159 9.702727 34.10531       17.57488 0.000000       
0.000000 34.10531       17.57488 ?        ?        19.12159 9.702727 0.000000 
9.702727 
1 1 1 7  3  -14 o 87.61646 12.07256 82.75595       18.84535 0.000000       
0.000000 82.75595       18.84535 ?        ?        87.61646 12.07256 0.000000 
12.07256 
1 1 1 7  3  -11 o 109.5469 11.88068 112.9924       23.43864 0.000000       
0.000000 112.9924       23.43864 ?        ?        109.5469 11.88068 0.000000 
11.88068 
1 1 1 7  3  -8  o 747.8040 20.89179 5167.753       285.9380 5078.480       
407.7401 5254.140       401.0967 737.4113 30.21101 750.5544 29.19836 -13.14307 
42.01487 
1 1 1 7  3  -5  o 364.1636 15.49882 1221.359       103.3008 1221.359       
103.3008 0.000000       0.000000 364.1636 15.49882 ?        ?        0.000000 
15.49882 
1 1 1 7  3  -2  o 77.77525 8.132412 55.99347       11.40509 44.80072       
16.24868 66.86305       16.01238 68.73631 13.39732 84.78309 10.54698 -16.04678 
17.05071 
1 1 1 7  3  1   o 52.25465 5.285141 25.24899       4.985140 22.32574       
7.010422 28.23929       7.090363 48.72380 8.149105 55.07109 7.207520 -6.347290 
10.87917 
1 1 1 7  3  4   o 144.5792 5.039069 191.4035       13.33412 195.4095       
18.82087 187.3662       18.89393 146.0427 7.041277 142.8170 7.252067 3.225739 
10.10802 
1 1 1 7  3  7   o 795.7722 17.27760 5823.422       251.6404 5606.812       
306.8732 6268.065       439.6674 779.7897 21.50171 821.8721 29.22884 -42.08246 
36.28566 
1 1 1 7  3  10  o 85.83015 10.09217 68.76595       15.55105 62.95752       
19.54558 78.78550       25.67101 81.41040 13.59737 90.76643 16.03951 -9.356026 
21.02746 
1 1 1 7  3  13  o 76.11812 13.22144 60.22546       17.75108 65.52750       
21.06807 47.25063       32.95749 77.94762 15.31398 61.53009 22.47621 16.41753 
27.19739 
1 1 1 7  3  16  o 20.41952 10.23664 -0.4181263     16.45956 -0.4181263     
16.45956 0.000000       0.000000 20.41952 10.23664 ?        ?        0.000000 
10.23664 
1 1 1 7  3  19  o ?        ?        -0.5128869     21.74059 -0.5128869     
21.74059 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 7  4  -18 o 11.37577 5.913835 25.50979       16.86551 0.000000       
0.000000 25.50979       16.86551 ?        ?        11.37577 5.913835 0.000000 
5.913835 
1 1 1 7  4  -15 o 83.52359 13.30604 93.70203       19.65825 0.000000       
0.000000 93.70203       19.65825 ?        ?        83.52359 13.30604 0.000000 
13.30604 
1 1 1 7  4  -12 o 31.28254 10.67401 8.743223       7.331232 23.66060       
34.76772 8.049085       7.499862 55.05105 22.26452 30.61511 10.77811 24.43594 
24.73614 
1 1 1 7  4  -9  f 368.5888 9.595144 1247.972       64.72946 1464.496       
124.1450 1167.130       75.85682 397.6681 17.05689 356.1340 11.63785 41.53406 
20.64890 
1 1 1 7  4  -6  f 141.1399 9.420880 183.3586       24.19621 169.2307       
35.33672 195.8299       33.20033 134.9937 14.53117 145.5667 12.58534 -10.57297 
19.22357 
1 1 1 7  4  -3  o 470.5721 13.85287 2034.047       119.3093 2099.140       
169.7595 1970.512       167.7166 477.1771 19.43776 462.2579 19.82364 14.91919 
27.76334 
1 1 1 7  4  0   o 151.5725 5.248573 210.2935       14.56029 180.4391       
20.65439 239.7862       20.52889 140.1449 8.086781 161.8377 6.930704 -21.69284 
10.65038 
1 1 1 7  4  3   o 671.9335 12.88697 4145.169       158.4840 4207.691       
224.1875 4082.711       224.0731 675.9110 18.12230 665.7339 18.38995 10.17706 
25.81876 
1 1 1 7  4  6   o 417.7136 10.00051 1599.223       76.45561 1507.638       
92.92956 1791.077       134.5014 405.3979 12.52460 441.4548 16.64685 -36.05685 
20.83226 
1 1 1 7  4  9   o 174.6426 6.856168 279.6520       21.91493 287.7253       
25.58748 257.4266       42.45471 177.0898 7.894513 166.4654 14.06626 10.62448 
16.13019 
1 1 1 7  4  12  o 101.1171 10.63211 98.44828       19.38199 95.88977       
23.89522 103.3691       33.13871 98.25389 13.65711 98.66641 19.04069 
-0.4125214     23.43212 
1 1 1 7  4  15  o 31.75657 13.82727 13.56106       15.05130 19.55680       
16.47248 -16.75715      37.04156 34.73203 14.78282 29.64085 14.92554 5.091181 
21.00723 
1 1 1 7  4  18  o 10.54614 5.489144 -6.747815      17.88531 -6.747815      
17.88531 0.000000       0.000000 10.54614 5.489144 ?        ?        0.000000 
5.489144 
1 1 1 7  5  -19 o ?        ?        47.19947       37.75332 0.000000       
0.000000 47.19947       37.75332 ?        ?        ?        ?        0.000000 
?        
1 1 1 7  5  -16 o 26.03561 11.77050 21.60231       11.98531 0.000000       
0.000000 21.60231       11.98531 ?        ?        26.03561 11.77050 0.000000 
11.77050 
1 1 1 7  5  -13 o 49.78722 10.23026 25.08476       9.010345 -10.86494      
41.55518 26.85830       9.229928 43.70453 20.50867 51.60023 10.13485 -7.895699 
22.87621 
1 1 1 7  5  -10 o 179.9601 7.677712 297.6933       25.28811 294.4025       
57.57618 298.4799       28.14845 176.3297 18.09716 180.1026 8.539372 -3.772964 
20.01070 
1 1 1 7  5  -7  o 664.9083 15.14287 4061.897       184.2800 4036.477       
226.0100 4112.316       318.2998 662.1459 18.64943 666.4224 26.09627 -4.276489 
32.07517 
1 1 1 7  5  -4  o 566.1201 16.18616 2950.561       167.7108 2984.009       
238.7290 2917.966       235.6585 567.5961 22.98038 561.2918 22.93961 6.304260 
32.47035 
1 1 1 7  5  -1  o 604.6335 13.65303 3355.092       151.0879 3220.633       
263.4549 3420.984       184.4301 590.5532 24.37468 610.1386 16.51562 -19.58545 
29.44300 
1 1 1 7  5  2   o 214.5745 5.816568 421.6145       22.84301 440.1339       
32.38864 403.2853       32.22180 219.1708 8.074239 209.7852 8.392023 9.385635 
11.64557 
1 1 1 7  5  5   o 569.8305 11.14477 2977.449       116.2319 3100.987       
164.4184 2854.036       164.3351 580.9916 15.46223 557.2854 16.11180 23.70624 
22.33094 
1 1 1 7  5  8   o 68.94941 10.98364 44.72484       13.39568 44.72484       
13.39568 0.000000       0.000000 68.94941 10.98364 ?        ?        0.000000 
10.98364 
1 1 1 7  5  11  o 150.2505 7.001894 208.3387       19.25484 216.1251       
21.89153 181.7299       40.46881 152.6703 7.861217 136.9059 16.48180 15.76448 
18.26057 
1 1 1 7  5  14  o 29.01001 12.81732 1.955716       13.36925 6.426469       
14.85226 -17.13714      30.69289 32.32320 13.90392 33.62921 16.27363 -1.306007 
21.40444 
1 1 1 7  5  17  o 16.01422 8.229825 6.167305       17.29650 1.264509       
18.40066 43.38029       50.69426 15.68274 8.080664 16.29114 8.483124 
-0.6084023     11.71582 
1 1 1 7  6  -17 o 12.98287 6.649272 -11.97483      9.981341 0.000000       
0.000000 -11.97483      9.981341 ?        ?        12.98287 6.649272 0.000000 
6.649272 
1 1 1 7  6  -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 7  6  -11 o 189.4584 7.982925 332.8543       27.68116 329.1576       
65.03573 333.6722       30.59039 181.4723 19.90785 189.4150 8.823934 -7.942688 
21.77577 
1 1 1 7  6  -8  o 244.4972 8.517442 548.2695       38.11461 554.2651       
46.93855 536.6639       65.30473 245.6932 10.43826 240.8951 14.88474 4.798157 
18.18001 
1 1 1 7  6  -5  o 913.7224 24.69891 7700.677       413.0479 7619.659       
586.2507 7780.538       582.0479 905.1713 35.38704 914.9346 34.75844 -9.763306 
49.60233 
1 1 1 7  6  -2  o 395.9582 17.31762 1444.347       125.5006 0.000000       
0.000000 1444.347       125.5006 ?        ?        395.9582 17.31762 0.000000 
17.31762 
1 1 1 7  6  1   o 252.3941 6.414709 583.4543       29.63224 559.3646       
42.04305 607.2332       41.77091 247.0128 9.299644 257.3861 8.867076 -10.37328 
12.84945 
1 1 1 7  6  4   o 574.3781 11.23707 3025.652       118.1298 3059.077       
167.1309 2992.283       166.9907 576.9255 15.82810 570.5668 15.99106 6.358765 
22.49984 
1 1 1 7  6  7   o 438.9401 10.53494 1766.966       84.63415 1764.268       
102.7358 1772.663       149.2996 438.3790 12.80453 438.6457 18.59672 
-0.2667236     22.57861 
1 1 1 7  6  10  o 224.4186 7.373216 463.0462       30.28477 451.2361       
35.40346 495.2610       58.47181 221.3295 8.739731 230.3178 13.93672 -8.988281 
16.45038 
1 1 1 7  6  13  o 58.60920 9.686350 34.31617       10.02748 36.96411       
10.70705 15.42040       28.60209 60.72272 9.980954 45.49175 19.42372 15.23097 
21.83805 
1 1 1 7  6  16  o 22.12621 11.01539 19.03201       17.64874 11.35134       
19.35443 56.93640       42.99576 20.78484 10.50541 21.77829 11.27381 
-0.9934464     15.40982 
1 1 1 7  7  -18 o 9.283836 4.826863 4.023897       11.34258 0.000000       
0.000000 4.023897       11.34258 ?        ?        9.283836 4.826863 0.000000 
4.826863 
1 1 1 7  7  -15 o 29.99676 11.36360 13.57768       8.571486 0.000000       
0.000000 13.57768       8.571486 ?        ?        29.99676 11.36360 0.000000 
11.36360 
1 1 1 7  7  -12 o 143.9071 8.032409 195.9007       21.07172 214.0906       
57.44067 193.0722       22.65088 134.6609 24.19547 142.4429 8.730437 -7.782043 
25.72239 
1 1 1 7  7  -9  o 158.1517 8.569936 230.4653       24.71359 206.3124       
30.36897 277.8203       42.52342 149.2319 11.20055 172.8669 13.54873 -23.63499 
17.57898 
1 1 1 7  7  -6  o 80.55451 7.629729 59.96605       11.11475 54.64462       
12.58513 78.83096       23.69575 76.68409 9.147467 91.53709 14.63690 -14.85300 
17.26021 
1 1 1 7  7  -3  o 577.5261 13.22300 3060.371       139.7687 3048.357       
246.1371 3066.089       169.8009 574.7705 23.39775 577.7017 16.05935 -2.931213 
28.37882 
1 1 1 7  7  0   o 239.5846 6.340195 525.7075       27.80161 485.0193       
39.42809 565.9421       39.20767 230.0175 9.365617 248.4994 8.620596 -18.48186 
12.72908 
1 1 1 7  7  3   o 377.6488 11.54486 1307.776       79.79671 1213.572       
113.3022 1400.491       112.4024 363.3605 17.03697 390.4685 15.72827 -27.10803 
23.18700 
1 1 1 7  7  6   o 326.8083 7.359177 978.1707       44.01805 928.6310       
62.10107 1028.191       62.40185 318.2845 10.66044 334.9370 10.17949 -16.65253 
14.73998 
1 1 1 7  7  9   o 281.4189 8.015320 727.2629       41.28408 707.1729       
49.17552 775.2292       75.98468 277.2833 9.689847 289.4496 14.34315 -12.16638 
17.30951 
1 1 1 7  7  12  o 94.13735 7.599329 83.82492       12.98159 79.65286       
14.21690 104.7509       31.83996 91.33278 8.606399 98.41814 18.35130 -7.085365 
20.26920 
1 1 1 7  7  15  o 23.57417 10.30127 5.566030       8.420671 5.099265       
8.688662 12.78440       34.16830 23.37526 10.33004 28.16170 14.20018 -4.786440 
17.56004 
1 1 1 7  7  18  o 9.614947 5.007303 44.29166       22.39463 44.44313       
24.34727 43.45934       57.07292 9.550721 4.973122 ?        ?        0.000000 
4.973122 
1 1 1 7  8  -16 o 42.49910 14.69080 55.79678       13.90159 0.000000       
0.000000 55.79678       13.90159 ?        ?        42.49910 14.69080 0.000000 
14.69080 
1 1 1 7  8  -13 o 47.91492 8.985463 23.06893       7.590398 48.34961       
44.05219 22.29541       7.705646 57.76760 24.36074 46.94826 9.296596 10.81934 
26.07436 
1 1 1 7  8  -10 o 85.55885 10.45660 68.93660       16.03358 74.43771       
19.24948 56.47300       28.97447 88.52692 12.20504 75.18668 20.49414 13.34023 
23.85315 
1 1 1 7  8  -7  o 320.0615 14.35563 942.3675       84.09385 942.3675       
84.09385 0.000000       0.000000 320.0615 14.35563 ?        ?        0.000000 
14.35563 
1 1 1 7  8  -4  o 732.7722 16.39465 4928.160       219.8769 4814.201       
386.3064 4982.770       267.4203 721.9591 29.23553 736.3220 19.84349 -14.36285 
35.33384 
1 1 1 7  8  -1  o 693.9229 13.48517 4417.755       171.2680 4396.445       
242.4989 4438.964       241.9211 691.3556 19.16461 694.7161 19.02646 -3.360535 
27.00534 
1 1 1 7  8  2   o 214.0636 5.966389 419.5180       23.37560 372.7090       
33.04937 466.3765       33.06683 201.7139 8.951977 225.6635 8.006134 -23.94957 
12.00983 
1 1 1 7  8  5   f 239.1723 6.245984 523.7349       27.34136 554.3417       
38.73202 493.3343       38.60135 246.0079 8.602262 232.0639 9.088379 13.94400 
12.51389 
1 1 1 7  8  8   o 247.1194 7.560134 560.0676       34.19360 563.1348       
40.88247 552.9268       62.38137 247.6810 9.018536 244.5013 13.99825 3.179657 
16.65188 
1 1 1 7  8  11  o 98.04034 7.289201 89.85934       12.98603 97.40888       
14.46163 58.42542       29.50910 101.9407 7.810477 73.82527 20.89675 28.11541 
22.30869 
1 1 1 7  8  14  o 40.70396 11.71889 19.66107       9.203006 25.23443       
9.670252 -33.86736      29.96895 46.54861 11.43357 28.67211 14.28719 17.87650 
18.29891 
1 1 1 7  8  17  o 9.830298 5.031972 -12.85645      5.643290 -12.25720      
5.689635 -49.19080      44.30375 9.968425 5.098804 13.79201 7.182865 -3.823581 
8.808596 
1 1 1 7  9  -17 o 13.19885 6.681017 2.933851       8.004135 0.000000       
0.000000 2.933851       8.004135 ?        ?        13.19885 6.681017 0.000000 
6.681017 
1 1 1 7  9  -14 o 52.12380 10.91817 31.65516       10.08221 0.000000       
0.000000 31.65516       10.08221 ?        ?        52.12380 10.91817 0.000000 
10.91817 
1 1 1 7  9  -11 o 115.3048 9.955025 126.6405       20.80266 142.4674       
25.75801 96.95514       35.27643 121.4464 11.73448 94.67317 20.91627 26.77328 
23.98308 
1 1 1 7  9  -8  o 44.91841 10.71763 19.29988       8.688243 16.11355       
9.230116 44.07176       25.73601 41.30989 11.68493 68.06131 19.59768 -26.75142 
22.81680 
1 1 1 7  9  -5  o 560.0411 12.80413 2876.983       131.2437 3109.556       
234.7029 2771.173       158.3082 580.8964 22.07554 549.3162 15.74609 31.58014 
27.11584 
1 1 1 7  9  -2  f 1084.036 20.03390 10795.55       397.4820 10567.05       
562.4967 11023.45       561.7529 1070.327 28.71409 1093.388 28.07130 -23.06116 
40.15591 
1 1 1 7  9  1   o 648.3016 12.61801 3852.132       149.7188 3804.942       
211.9815 3899.103       211.4881 643.8071 17.99011 651.7540 17.72939 -7.946838 
25.25817 
1 1 1 7  9  4   o 461.1835 9.530356 1948.335       80.44356 1956.047       
113.9841 1940.682       113.5459 461.8624 13.48415 460.0447 13.48537 1.817657 
19.07033 
1 1 1 7  9  7   o 98.45315 5.569220 89.06613       9.994206 81.03023       
14.10734 97.16295       14.16070 93.63758 8.318259 102.6760 7.589197 -9.038414 
11.26008 
1 1 1 7  9  10  o 218.6106 9.496511 444.1677       37.99651 434.1425       
50.97195 456.7057       57.00277 214.3078 13.05754 219.1419 14.29044 -4.834091 
19.35758 
1 1 1 7  9  13  o 25.84674 10.36725 4.270094       7.471012 0.7946858      
7.780436 45.37558       26.75783 23.36795 10.05759 57.67274 20.35243 -34.30479 
22.70190 
1 1 1 7  9  16  o 18.55966 9.450576 -2.633241      17.76159 -13.47506      
19.61573 46.71986       41.85145 17.80337 9.132175 20.83506 10.79590 -3.031687 
14.14030 
1 1 1 7  10 -18 o ?        ?        -35.20438      33.95362 0.000000       
0.000000 -35.20438      33.95362 ?        ?        ?        ?        0.000000 
?        
1 1 1 7  10 -15 f 25.16797 12.81656 17.64880       32.71656 0.000000       
0.000000 17.64880       32.71656 ?        ?        25.16797 12.81656 0.000000 
12.81656 
1 1 1 7  10 -12 o 20.85077 8.714226 1.128932       5.557929 -1.299073      
15.30178 1.497941       5.965344 31.05442 13.71692 21.83130 9.067775 9.223122 
16.44319 
1 1 1 7  10 -9  o 245.5890 8.720331 556.2452       39.19677 548.3143       
47.37539 573.4546       69.78689 243.3737 10.63581 246.8474 15.52584 -3.473648 
18.81947 
1 1 1 7  10 -6  o 248.9242 6.821460 567.6564       31.07799 628.7787       
44.29010 508.3711       43.61939 261.8641 9.241070 235.4132 10.12373 26.45093 
13.70720 
1 1 1 7  10 -3  o 570.6429 12.80621 2985.029       133.7499 3242.270       
238.0787 2866.404       161.6741 593.7482 21.90835 558.9401 15.80399 34.80817 
27.01374 
1 1 1 7  10 0   o 1240.877 23.12105 14157.02       525.1034 13932.15       
742.7777 14381.69       742.4390 1227.992 33.04876 1247.838 32.50829 -19.84644 
46.35741 
1 1 1 7  10 3   o 166.6400 5.661148 254.2037       17.26602 243.3781       
24.45923 264.9563       24.37665 162.8146 8.234833 170.1019 7.829902 -7.287354 
11.36309 
1 1 1 7  10 6   o 448.8647 9.322006 1847.532       76.58315 1857.085       
108.4450 1838.029       108.1654 449.5679 13.17971 447.2507 13.21384 2.317261 
18.66307 
1 1 1 7  10 9   o 126.6367 6.796054 147.8691       15.69406 149.1864       
18.07249 143.8292       31.64935 127.0489 7.809942 123.3129 14.28795 3.736046 
16.28314 
1 1 1 7  10 12  o 120.9444 7.275475 138.4613       16.02988 140.1749       
17.90133 131.5269       36.01027 121.2048 8.116592 108.4509 18.82474 12.75396 
20.50000 
1 1 1 7  10 15  f 13.84229 6.789984 -7.061430      5.875889 -6.696888      
5.978199 -17.43928      31.89700 14.11312 6.907363 22.63539 11.61312 -8.522271 
13.51208 
1 1 1 7  10 18  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 7  11 -16 o 23.26393 10.63205 19.76077       10.11234 0.000000       
0.000000 19.76077       10.11234 ?        ?        23.26393 10.63205 0.000000 
10.63205 
1 1 1 7  11 -13 o 31.82948 10.98240 10.50328       7.767333 0.1891440      
21.66187 12.02506       8.320637 33.53722 15.41329 33.60522 11.37195 
-0.6800079E-01 19.15439 
1 1 1 7  11 -10 o 42.99396 17.41441 9.948178       21.30448 24.38999       
39.18938 3.889667       25.38286 58.75231 23.68120 43.02037 18.33148 15.73194 
29.94733 
1 1 1 7  11 -7  o 498.7727 10.21187 2285.836       93.22158 2280.621       
133.0867 2290.860       130.6184 497.1464 14.62655 498.3466 14.32071 -1.200134 
20.46995 
1 1 1 7  11 -4  o 266.9148 8.124219 652.6287       39.68832 760.6461       
75.76476 611.7789       46.59243 287.8458 14.38133 258.3645 9.853130 29.48129 
17.43292 
1 1 1 7  11 -1  o 321.1648 7.450538 944.4260       43.79494 923.4890       
62.32413 964.8488       61.55385 317.4933 10.72540 324.5371 10.36293 -7.043854 
14.91390 
1 1 1 7  11 2   o 919.2968 24.40046 7782.688       410.5464 7859.946       
580.0029 7705.110       581.1995 920.9903 34.40857 911.7341 34.82961 9.256165 
48.95969 
1 1 1 7  11 5   o 134.6974 5.768678 166.1447       14.22145 198.1140       
20.44960 136.2018       19.79090 146.8519 7.634791 121.5713 8.957697 25.28061 
11.76989 
1 1 1 7  11 8   o 25.03132 9.362790 4.306179       5.778626 -5.980340      
9.143777 11.14647       7.456390 22.23341 10.14123 34.77786 10.68380 -12.54445 
14.73052 
1 1 1 7  11 11  o 148.1748 7.138544 204.8969       19.35942 205.5746       
22.09865 202.6603       40.14574 147.7521 8.204185 141.5230 15.76704 6.229126 
17.77381 
1 1 1 7  11 14  o 51.45433 11.64851 34.65502       10.71452 42.30283       
11.30789 -32.53285      33.51646 57.95559 11.06409 26.37470 13.38476 31.58089 
17.36565 
1 1 1 7  11 17  o 12.08381 6.207045 9.437968       9.486080 7.943413       
9.703243 41.71091       45.09002 11.90222 6.119309 11.57753 6.023504 0.3246918 
8.586533 
1 1 1 7  12 -17 o 10.56355 5.497564 -5.041582      35.37499 0.000000       
0.000000 -5.041582      35.37499 ?        ?        10.56355 5.497564 0.000000 
5.497564 
1 1 1 7  12 -14 o 29.04224 14.44552 7.951606       30.07303 0.000000       
0.000000 7.951606       30.07303 ?        ?        29.04224 14.44552 0.000000 
14.44552 
1 1 1 7  12 -11 o 60.92654 19.30270 40.15070       24.14122 12.93173       
43.00817 52.67191       29.17012 53.64243 23.36465 68.47372 21.14752 -14.83129 
31.51388 
1 1 1 7  12 -8  o 56.87238 12.14195 31.12201       12.25408 31.26499       
34.41778 31.10126       13.11339 62.51963 22.94883 56.75431 12.91487 5.765320 
26.33330 
1 1 1 7  12 -5  o 519.8052 12.01629 2480.953       114.3193 2826.163       
207.8951 2331.326       136.8704 553.0122 20.54003 503.4409 14.85431 49.57126 
25.34844 
1 1 1 7  12 -2  o 798.1390 14.98335 5846.523       218.8749 5936.711       
310.5753 5757.534       308.5067 803.1201 21.12895 790.8678 21.31338 12.25226 
30.01155 
1 1 1 7  12 1   o 257.6588 6.687871 607.8527       31.53852 597.3043       
44.83032 618.1891       44.37754 255.3420 9.592706 259.7752 9.333771 -4.433197 
13.38429 
1 1 1 7  12 4   o 750.1219 14.42039 5168.919       197.9781 5167.483       
280.3578 5170.347       279.6103 748.5737 20.46302 748.7982 20.40234 
-0.2244263     28.89620 
1 1 1 7  12 7   o 286.3737 7.027543 752.3168       36.83367 779.4380       
52.41949 725.8654       51.76797 291.1508 9.837084 280.9353 10.06808 10.21552 
14.07602 
1 1 1 7  12 10  o 69.54185 8.432877 45.74636       10.51372 46.73550       
11.73852 41.73464       23.64014 70.03344 9.394841 63.63966 18.91217 6.393776 
21.11713 
1 1 1 7  12 13  o 45.25881 11.71832 23.60952       9.783187 23.49384       
10.38517 24.52147       29.15868 44.65847 12.30974 41.91899 18.70115 2.739487 
22.38890 
1 1 1 7  12 16  o 14.36459 7.193890 -3.100972      8.033062 -3.453378      
8.223210 4.255861       37.57206 14.35902 7.203520 16.70156 8.684472 -2.342545 
11.28321 
1 1 1 7  13 -15 o 17.65983 7.971239 1.794792       5.471635 5.980395       
27.75995 1.625606       5.581124 22.74144 11.60105 17.62060 7.992909 5.120844 
14.08797 
1 1 1 7  13 -12 o 50.64926 14.93158 29.23610       14.78366 26.52780       
16.70593 39.01480       31.74403 47.94308 16.11411 54.23909 21.49653 -6.296009 
26.86569 
1 1 1 7  13 -9  o 88.24151 7.199154 72.49588       11.52555 67.77223       
15.91042 77.71172       16.71878 84.47449 10.51860 90.61283 10.26199 -6.138344 
14.69521 
1 1 1 7  13 -6  o 87.33167 6.878215 70.35905       10.90502 90.03515       
15.07364 48.75269       15.79573 98.69229 8.425737 71.74744 12.48218 26.94485 
15.05981 
1 1 1 7  13 -3  o 180.0415 8.021343 296.9780       26.43188 318.3132       
37.27926 275.4098       37.48223 185.9786 11.00099 172.8522 11.92079 13.12640 
16.22119 
1 1 1 7  13 0   o 382.5114 9.837586 1340.774       68.87178 1377.972       
124.4101 1324.337       82.69992 387.2091 17.55503 380.0410 11.88957 7.168091 
21.20238 
1 1 1 7  13 3   o 252.6751 6.624914 584.7158       30.63734 560.1461       
43.65396 608.5644       43.00874 247.2005 9.648637 257.6859 9.119222 -10.48540 
13.27616 
1 1 1 7  13 6   o 395.0423 8.616138 1432.380       62.29664 1383.640       
88.36585 1480.540       87.83803 387.6358 12.45524 401.0753 11.96598 -13.43954 
17.27188 
1 1 1 7  13 9   o 128.0824 5.819616 151.1973       13.64244 147.0916       
19.49736 155.1355       19.09558 125.5445 8.536047 129.0625 8.125443 -3.518059 
11.78503 
1 1 1 7  13 12  o 45.21771 11.13837 21.53889       9.157627 24.62054       
9.815036 0.8190675      25.45031 48.31902 11.30019 37.67202 17.08065 10.64700 
20.48031 
1 1 1 7  13 15  o 26.48396 11.14727 14.16274       9.196012 15.41103       
9.497153 -4.589890      36.81007 27.14397 11.37158 22.38877 11.53086 4.755205 
16.19486 
1 1 1 7  14 -16 o 13.99865 7.290050 13.92594       39.20032 0.000000       
0.000000 13.92594       39.20032 ?        ?        13.99865 7.290050 0.000000 
7.290050 
1 1 1 7  14 -13 o 38.34621 13.27262 20.32278       11.34894 17.28000       
19.12565 21.97643       14.09952 34.77046 15.34800 38.25857 14.55496 -3.488113 
21.15202 
1 1 1 7  14 -10 o 138.1230 6.766510 177.2908       17.10563 196.6528       
25.14202 160.6044       23.34035 144.0789 9.589117 130.0074 9.883139 14.07152 
13.77053 
1 1 1 7  14 -7  o 259.7744 7.254469 620.7894       34.49136 640.1829       
49.76159 602.8568       47.85079 263.0949 10.33412 255.3343 10.23933 7.760559 
14.54778 
1 1 1 7  14 -4  o 639.3237 12.67774 3756.258       148.3443 3863.740       
211.1450 3651.490       208.4619 647.0735 17.82866 628.9666 18.10884 18.10693 
25.41242 
1 1 1 7  14 -1  o 478.7419 9.900911 2100.925       86.75311 2136.130       
123.5850 2066.724       121.8091 482.3323 13.99945 474.4285 14.02815 7.903748 
19.81852 
1 1 1 7  14 2   o 312.3391 7.582057 893.7067       43.34329 869.7426       
61.67970 917.0847       60.92070 307.9452 10.94361 316.2415 10.52537 -8.296387 
15.18374 
1 1 1 7  14 5   o 220.5398 13.21058 449.4783       53.07777 0.000000       
0.000000 449.4783       53.07777 ?        ?        220.5398 13.21058 0.000000 
13.21058 
1 1 1 7  14 8   o 124.4005 5.915458 142.4213       13.46849 138.0863       
19.38583 146.4662       18.72594 121.7828 8.755850 125.5725 8.192696 -3.789658 
11.99104 
1 1 1 7  14 11  o 54.00301 10.35750 29.11982       9.864766 26.39474       
10.75302 43.59997       24.78720 50.80831 11.79093 61.55911 19.56523 -10.75080 
22.84347 
1 1 1 7  14 14  o 54.04821 12.01993 41.23784       11.58283 46.54812       
12.27145 -2.133350      35.07020 57.55449 12.03659 27.45627 13.90749 30.09822 
18.39287 
1 1 1 7  15 -14 o 25.23741 11.45808 7.150118       11.50163 -12.26506      
21.04127 15.42329       13.73527 23.26323 11.64929 29.25652 12.95562 -5.993290 
17.42280 
1 1 1 7  15 -11 o 87.88338 7.842157 74.25043       12.48141 81.90807       
18.30966 67.60291       17.05936 90.07873 11.35831 81.45612 11.78529 8.622612 
16.36778 
1 1 1 7  15 -8  o 108.3735 6.770072 108.7606       13.36116 88.33675       
18.66537 130.2239       19.13443 96.71617 10.72516 118.1425 8.914796 -21.42634 
13.94642 
1 1 1 7  15 -5  o 155.6886 6.401886 222.3006       18.24202 221.2111       
26.07380 223.3452       25.53100 154.8513 9.241999 155.6313 9.001624 
-0.7800140     12.90131 
1 1 1 7  15 -2  o 222.1600 6.627437 452.1165       26.94759 495.4322       
38.88695 412.0988       37.37716 232.4527 9.140310 211.9810 9.633876 20.47173 
13.27994 
1 1 1 7  15 1   o 47.88642 9.731338 21.79049       8.238110 22.34887       
11.83788 21.26612       11.47164 48.51601 13.04779 47.36339 12.88927 1.152615 
18.34061 
1 1 1 7  15 4   o 204.7614 6.413690 384.2422       24.03612 395.0924       
34.44248 373.9415       33.55915 207.4818 9.069974 201.8508 9.083892 5.630951 
12.83673 
1 1 1 7  15 7   o 64.81265 11.66747 40.25745       13.33131 49.68113       
17.41805 26.92981       20.71409 71.66868 13.77937 54.15394 17.93787 17.51474 
22.61942 
1 1 1 7  15 10  o 64.45724 7.069981 39.20444       8.203707 41.11889       
12.33117 37.68429       10.98820 64.81682 10.77277 62.27390 9.977663 2.542919 
14.68354 
1 1 1 7  15 13  o 46.46119 12.82888 29.17569       11.26819 22.60071       
12.08900 72.72121       31.11105 39.21646 13.69145 50.09406 20.74930 -10.87759 
24.85938 
1 1 1 7  15 16  o 12.84207 6.663836 5.347127       17.69716 5.090575       
19.66525 6.439835       40.58477 12.81901 6.659330 12.79108 6.660818 
0.2793503E-01  9.418767 
1 1 1 7  16 -15 o 19.39201 9.698028 18.23837       14.36389 0.000000       
0.000000 18.23837       14.36389 ?        ?        19.39201 9.698028 0.000000 
9.698028 
1 1 1 7  16 -12 o 33.11040 11.65752 12.39402       8.773820 30.18085       
12.99848 -2.492069      11.89141 48.65123 13.90329 24.79828 11.40547 23.85295 
17.98294 
1 1 1 7  16 -9  o 117.8583 8.614227 130.4957       18.45294 128.4384       
20.97515 137.5399       38.81307 116.4255 9.938680 115.6368 18.99891 0.7887039 
21.44146 
1 1 1 7  16 -6  o 40.01479 10.68817 15.35411       7.975844 14.62439       
10.55843 16.32390       12.17197 39.99963 12.77540 42.38699 13.73578 -2.387363 
18.75853 
1 1 1 7  16 -3  o 123.1705 6.488561 139.4529       14.57568 117.2633       
20.88629 160.5184       20.35041 112.5000 10.25651 131.9812 8.469378 -19.48120 
13.30137 
1 1 1 7  16 0   o 197.4614 6.430275 357.2199       23.23914 324.8373       
33.22330 388.2428       32.51826 187.9148 9.692936 205.7634 8.634768 -17.84868 
12.98123 
1 1 1 7  16 3   o 435.3568 9.457595 1740.728       75.35889 1810.520       
107.4943 1673.277       105.6761 443.2332 13.25088 426.0341 13.55264 17.19916 
18.95415 
1 1 1 7  16 6   f 115.2066 6.153926 122.3165       12.92896 112.2395       
18.62869 131.6812       17.95835 109.8254 9.356901 119.2200 8.281559 -9.394539 
12.49543 
1 1 1 7  16 9   o 73.09081 8.747063 50.63202       11.46883 52.98821       
19.27316 49.34026       14.27046 72.61187 14.99873 71.34030 11.30639 1.271568 
18.78287 
1 1 1 7  16 12  o 40.77838 12.25927 19.97160       9.891020 32.79672       
10.71790 -53.65663      25.68037 53.65542 11.27247 24.24212 12.23470 29.41330 
16.63600 
1 1 1 7  16 15  o 14.10178 7.111289 -7.185325      8.579706 -8.801020      
8.829451 20.16931       36.33035 13.91962 7.042563 17.78465 9.235221 -3.865027 
11.61409 
1 1 1 7  17 -13 o 48.50391 12.65220 32.26423       11.34931 45.80953       
18.56479 24.18099       14.34131 48.67631 16.96831 37.81771 14.60590 10.85860 
22.38875 
1 1 1 7  17 -10 o 89.86144 7.608454 76.99132       12.39597 83.06394       
17.72841 71.18243       17.33916 91.58250 10.78328 84.24477 11.54947 7.337730 
15.80093 
1 1 1 7  17 -7  o 214.5630 8.634986 426.3604       33.90977 420.4871       
40.00384 441.3540       63.91617 212.5528 10.28316 214.4604 16.40827 -1.907608 
19.36426 
1 1 1 7  17 -4  o 108.5625 6.812998 108.6734       13.46851 116.4324       
19.28781 101.2897       18.81565 112.0032 9.498534 104.3303 9.975307 7.672867 
13.77421 
1 1 1 7  17 -1  o 151.0182 6.333293 209.0759       17.50521 241.6966       
25.37706 179.4635       24.17861 162.0274 8.588108 139.4384 9.531277 22.58900 
12.82969 
1 1 1 7  17 2   o 302.2369 7.521316 838.2906       41.60540 885.8863       
59.62257 793.1177       58.08540 310.2856 10.49882 293.5417 10.81157 16.74390 
15.07035 
1 1 1 7  17 5   o 223.5651 6.695007 459.4608       27.39450 441.7604       
39.30400 476.1832       38.20281 218.6494 9.821551 227.1450 9.189326 -8.495575 
13.45015 
1 1 1 7  17 8   o 59.04059 12.81802 34.26671       13.45381 37.92169       
17.21498 28.53142       21.56462 61.58746 15.33206 54.70489 18.30844 6.882568 
23.88034 
1 1 1 7  17 11  o 65.66128 7.793112 42.72070       9.182612 60.60300       
14.23462 29.97520       12.01745 76.16692 10.48930 51.60091 12.78917 24.56601 
16.54050 
1 1 1 7  17 14  o 27.56969 12.04021 17.86218       11.48874 18.84109       
12.20072 10.20148       34.13088 27.61503 12.22049 23.47842 12.04337 4.136612 
17.15760 
1 1 1 7  18 -14 o 31.57378 13.17014 33.15294       12.66021 33.81256       
21.90312 32.82200       15.51439 23.98608 11.99255 27.37633 12.74255 -3.390247 
17.49840 
1 1 1 7  18 -11 o 80.11998 8.662438 65.24924       12.50030 65.53505       
18.57976 65.01289       16.89614 74.64532 14.11683 76.08397 12.57264 -1.438652 
18.90387 
1 1 1 7  18 -8  o 129.3330 6.865467 155.4803       16.19309 134.2738       
22.85232 176.8664       22.94894 118.8701 10.61555 137.1450 9.195936 -18.27489 
14.04476 
1 1 1 7  18 -5  o 242.0521 7.339111 539.3638       32.51328 580.0668       
46.73291 501.1799       45.26371 250.3280 10.20011 232.5692 10.63382 17.75876 
14.73501 
1 1 1 7  18 -2  o 247.7152 7.070281 563.5597       32.05515 616.8884       
46.33794 514.6194       44.39040 258.7476 9.784801 236.2472 10.26630 22.50040 
14.18236 
1 1 1 7  18 1   o 280.9281 8.506332 725.6562       43.73669 735.1207       
54.76754 708.9943       72.66703 282.3853 10.59675 276.0977 14.43035 6.287598 
17.90324 
1 1 1 7  18 4   o 236.9857 10.18946 518.9868       44.19588 539.0354       
67.43989 503.8952       58.51151 239.5470 15.46476 232.1790 13.83195 7.368011 
20.74806 
1 1 1 7  18 7   o 38.85445 10.64405 14.55900       7.792803 14.56736       
11.81557 14.55257       10.36729 40.30699 13.55182 39.61013 12.66010 0.6968536 
18.54535 
1 1 1 7  18 10  o 15.03054 7.127921 -5.896865      5.266070 -7.736185      
10.24545 -5.236475      6.139073 22.02853 10.28732 17.03335 7.957474 4.995182 
13.00578 
1 1 1 7  18 13  o 46.54230 14.04469 35.31484       12.96395 31.45001       
14.05581 57.33173       33.54820 41.40509 14.73594 37.07729 17.69792 4.327797 
23.02963 
1 1 1 7  19 -12 o 16.97690 8.432902 -18.92083      10.11145 0.000000       
0.000000 -18.92083      10.11145 ?        ?        16.97690 8.432902 0.000000 
8.432902 
1 1 1 7  19 -9  o 25.50850 10.27874 3.463856       7.380846 10.52609       
9.159187 -9.615985      12.46486 33.83361 11.91093 24.33212 11.35769 9.501492 
16.45805 
1 1 1 7  19 -6  o 114.7531 6.861416 121.8648       14.34471 133.7185       
20.16256 109.7152       20.41271 119.6898 9.276540 108.0489 10.45282 11.64085 
13.97553 
1 1 1 7  19 -3  o 262.9624 7.314997 635.8629       35.20596 621.9570       
50.71696 648.7954       48.90971 259.3640 10.68403 265.0492 10.08231 -5.685181 
14.69019 
1 1 1 7  19 0   o 225.0485 6.801496 465.1316       28.01489 450.5436       
40.38449 478.6637       38.89552 221.0387 9.982468 227.9431 9.323192 -6.904465 
13.65912 
1 1 1 7  19 3   o 168.1269 6.502972 259.6639       20.01048 244.1618       
28.66830 274.3923       27.94379 162.3719 9.690969 172.3198 8.890460 -9.947815 
13.15124 
1 1 1 7  19 6   o 60.72669 8.529772 34.79401       9.218954 26.53383       
14.05816 41.02633       12.21120 52.13253 14.30244 65.58266 10.52956 -13.45013 
17.76039 
1 1 1 7  19 9   o 35.00778 13.56973 9.525299       12.41361 24.67109       
15.29826 -19.67105      21.24028 48.20921 15.37579 29.94826 14.23509 18.26096 
20.95358 
1 1 1 7  19 12  o 18.49872 8.381076 -1.389896      6.114252 -2.352348      
11.93888 -1.047724      7.118630 24.16339 11.22408 20.05181 9.067729 4.111584 
14.42926 
1 1 1 7  20 -13 o 32.38689 13.16623 26.20697       12.22820 28.31513       
17.48621 24.18937       17.10660 28.55599 13.36928 27.43447 12.96157 1.121525 
18.62095 
1 1 1 7  20 -10 o 22.61684 9.994261 -0.7630929     8.131756 -13.47568      
10.64234 17.07169       12.60533 20.06931 9.680083 39.53434 13.96719 -19.46503 
16.99372 
1 1 1 7  20 -7  o 158.7762 6.831528 233.9431       19.85233 246.6928       
28.45881 221.8580       27.70716 161.6655 9.662372 153.1487 9.938567 8.516754 
13.86133 
1 1 1 7  20 -4  f 183.6378 6.866447 310.3934       23.07824 330.3960       
33.32151 291.9527       31.99407 188.6873 9.681404 177.2832 9.899920 11.40411 
13.84695 
1 1 1 7  20 -1  o 155.0559 6.626556 220.8613       18.80548 224.6108       
27.17175 217.4140       26.05343 155.7556 9.578017 153.2760 9.331581 2.479660 
13.37224 
1 1 1 7  20 2   o 151.6851 6.598502 211.4103       18.31878 222.8712       
26.47105 200.8773       25.37692 155.1484 9.366050 147.2468 9.466571 7.901611 
13.31686 
1 1 1 7  20 5   o 109.1012 6.807685 110.1216       13.52584 116.1765       
19.92958 104.9510       18.41672 111.4221 9.875102 105.9257 9.603965 5.496414 
13.77512 
1 1 1 7  20 8   o 37.41030 11.30615 13.81296       8.396547 17.57871       
13.20621 11.25773       10.87845 42.41668 14.32682 35.81912 12.93910 6.597557 
19.30487 
1 1 1 7  20 11  o 69.53436 8.833454 50.01167       10.98819 63.24694       
17.27095 41.01098       14.24254 73.33983 13.35891 58.44635 13.57428 14.89347 
19.04525 
1 1 1 7  21 -11 o 48.25092 15.04221 32.15683       14.71947 22.76484       
15.90813 88.05186       38.80849 40.25784 15.42575 57.61470 23.44252 -17.35686 
28.06253 
1 1 1 7  21 -8  o 105.8297 7.364823 106.4308       14.17632 98.84291       
19.95515 114.1621       20.14286 99.65993 11.13033 107.7446 10.34155 -8.084717 
15.19315 
1 1 1 7  21 -5  o 168.1401 5.854577 260.4770       18.01670 263.1825       
22.83582 256.0162       29.32233 168.6711 7.397204 165.4425 9.726522 3.228546 
12.21981 
1 1 1 7  21 -2  o 191.1946 8.416592 337.1945       29.45238 339.3720       
40.65126 334.7886       42.73038 190.7675 11.69940 189.2521 12.40501 1.515396 
17.05169 
1 1 1 7  21 1   o 280.0038 7.576136 721.7746       38.82578 737.2964       
56.04437 707.4509       53.83795 282.1154 10.85418 276.4114 10.64202 5.703949 
15.20085 
1 1 1 7  21 4   o 245.1560 9.535332 557.7124       42.78453 556.0313       
58.55823 559.6375       62.66306 242.9128 13.22109 243.2004 14.13896 
-0.2876434     19.35736 
1 1 1 7  21 7   o 119.0503 6.916022 132.7379       15.00443 159.5909       
22.46865 111.1244       20.15786 129.2697 9.564571 107.3422 10.39046 21.92749 
14.12241 
1 1 1 7  21 10  o 44.58494 12.30266 22.08563       10.36674 8.933331       
25.67000 24.64869       11.33192 39.11413 17.49122 46.78467 12.84332 -7.670536 
21.70009 
1 1 1 7  21 13  o 17.19266 8.702862 -13.16365      13.58800 -3.230969      
15.51802 -45.81000      28.13327 19.27191 9.698750 18.37198 9.487666 0.8999233 
13.56767 
1 1 1 7  22 -12 o 25.56077 11.09505 10.00518       9.631183 22.33729       
12.93368 -5.345272      14.42993 31.67262 13.26970 21.15227 10.42752 10.52035 
16.87656 
1 1 1 7  22 -9  o 80.27481 11.22281 66.38361       16.03796 64.07234       
17.36310 79.81520       41.85677 77.73650 12.63788 70.21886 25.37834 7.517639 
28.35095 
1 1 1 7  22 -6  f 98.86748 6.288121 91.17512       11.31931 91.34740       
13.97614 90.84667       19.29764 98.45774 7.820246 96.80811 11.09154 1.649635 
13.57124 
1 1 1 7  22 -3  o 105.2275 7.253072 102.6961       13.88352 133.5916       
19.89248 73.35425       19.38585 119.6494 9.153284 87.59859 12.44107 32.05085 
15.44548 
1 1 1 7  22 0   o 191.4473 6.876417 337.4681       24.09460 355.4966       
34.94767 321.1346       33.26445 195.8927 9.747459 185.9221 9.810272 9.970657 
13.82948 
1 1 1 7  22 3   o 84.21185 7.884416 66.12882       12.01064 73.69435       
17.13826 58.82695       16.83698 88.25103 10.83838 78.36507 12.13103 9.885963 
16.26752 
1 1 1 7  22 6   o 154.3453 8.382813 224.5640       23.59172 263.1027       
50.68575 213.9058       26.65509 159.5456 17.65356 149.8459 9.772620 9.699692 
20.17801 
1 1 1 7  22 9   o 61.23821 9.768032 37.90158       10.58023 44.59211       
16.23452 32.96190       13.94949 63.33022 14.33958 54.50015 13.93145 8.830070 
19.99272 
1 1 1 7  22 12  o 21.23736 10.28841 -1.576358      12.35278 1.447767       
13.73546 -14.36907      28.25040 22.62361 10.93301 23.35295 11.89395 
-0.7293453     16.15539 
1 1 1 7  23 -10 o 27.90256 11.11887 7.183734       8.535392 21.97919       
11.69198 -9.698052      12.48915 41.39506 13.46537 22.43298 10.73271 18.96208 
17.21939 
1 1 1 7  23 -7  o 82.93333 10.54045 67.74800       15.63772 62.15035       
17.11203 96.09824       38.51029 78.39418 12.33383 87.87691 23.49155 -9.482735 
26.53255 
1 1 1 7  23 -4  o 39.74865 12.76991 14.94507       10.53758 13.98114       
11.46131 20.21231       26.79183 39.21671 13.34632 51.12080 19.90184 -11.90409 
23.96263 
1 1 1 7  23 -1  o 171.8756 6.897705 272.7087       21.69837 276.4344       
31.43098 269.3164       29.99185 171.9385 10.03150 169.8249 9.689408 2.113556 
13.94689 
1 1 1 7  23 2   o 179.5660 7.015578 298.0146       23.05663 324.2351       
33.69403 274.9246       31.61883 186.1320 9.926460 171.2734 10.13173 14.85861 
14.18402 
1 1 1 7  23 5   o 133.3378 8.776386 168.0379       21.29821 156.6946       
48.10896 170.8029       23.75267 118.5582 23.00085 133.9384 9.756522 -15.38020 
24.98457 
1 1 1 7  23 8   o 64.16166 9.563415 40.85357       10.88734 38.81942       
16.68487 42.36195       14.36769 59.21699 15.28920 63.52876 12.79926 -4.311764 
19.93942 
1 1 1 7  23 11  o 23.57124 10.17226 4.702046       8.002039 20.01826       
15.59707 -0.7697180     9.322472 33.05068 14.23252 21.32147 9.908721 11.72921 
17.34207 
1 1 1 7  24 -8  o 45.91706 12.24841 22.65695       10.48336 21.39800       
13.62578 24.48321       16.41116 44.04475 14.54655 46.45307 15.96728 -2.408325 
21.59991 
1 1 1 7  24 -5  o 160.6756 6.719481 240.6891       19.76032 255.0224       
23.74300 208.3864       35.64354 164.8268 7.870450 144.9453 13.59479 19.88147 
15.70867 
1 1 1 7  24 -2  o 124.8068 7.199210 145.0839       16.37511 159.3645       
23.52135 131.6530       22.81079 129.8074 9.976803 117.6192 10.71378 12.18817 
14.63973 
1 1 1 7  24 1   o 71.19408 8.908098 48.02907       11.35338 44.35128       
16.44307 51.37993       15.69522 66.84792 13.89310 72.64494 12.23977 -5.797020 
18.51567 
1 1 1 7  24 4   o 87.94291 8.236440 73.09842       13.10269 82.40990       
19.15912 64.91689       17.95904 92.04728 11.63218 81.18185 12.48702 10.86543 
17.06556 
1 1 1 7  24 7   o 26.54536 11.19109 1.953370       9.292545 7.597902       
14.60500 -1.885900      12.04514 35.19252 14.35716 27.35162 12.12122 7.840897 
18.78968 
1 1 1 7  24 10  o 31.61318 11.43608 12.35472       8.502337 6.198553       
15.22998 15.14202       10.24793 29.05565 13.18908 33.84582 12.50602 -4.790165 
18.17560 
1 1 1 7  25 -9  o 34.48397 12.42672 14.40490       10.02531 14.66216       
13.20563 14.05493       15.40240 34.63502 13.82123 34.48670 14.46641 0.1483231 
20.00758 
1 1 1 7  25 -6  o 25.49405 10.27901 3.379439       7.385983 3.649217       
8.821337 2.746804       13.50852 27.38506 11.16340 31.53834 13.40436 -4.153280 
17.44415 
1 1 1 7  25 -3  o 65.13210 10.01731 40.97659       11.55882 60.18315       
16.16022 20.85751       16.53966 78.59254 11.58179 46.84573 16.03230 31.74681 
19.77808 
1 1 1 7  25 0   o 43.57219 12.10091 18.69655       9.994116 15.40289       
14.38779 21.76750       13.89283 41.90482 14.90945 47.11832 14.60138 -5.213505 
20.86844 
1 1 1 7  25 3   f 33.16039 12.21927 8.744326       9.771255 0.1678139      
13.73694 17.52796       13.90182 30.96120 13.34474 43.23543 14.69882 -12.27423 
19.85289 
1 1 1 7  25 6   o 60.84406 10.93659 37.05634       11.73120 64.76591       
17.63394 15.05606       15.71262 79.97916 12.45178 41.04422 15.42191 38.93494 
19.82125 
1 1 1 7  25 9   o 27.90549 11.49717 6.798841       9.481807 15.29061       
16.09289 2.283432       11.73501 35.25727 14.78825 26.55518 11.85418 8.702089 
18.95294 
1 1 1 7  26 -7  o 28.36234 11.55342 5.377661       9.439897 6.006150       
12.55995 4.561735       14.31082 31.18792 13.07210 31.58274 13.61661 
-0.3948193     18.87569 
1 1 1 7  26 -4  o 30.43735 11.05455 7.663279       7.955916 10.19620       
9.414294 1.334398       14.88128 34.04124 12.06579 32.41609 13.92992 1.625153 
18.42895 
1 1 1 7  26 -1  o 40.50134 12.74212 15.76786       10.53513 10.45807       
14.82407 21.18629       14.97494 38.40564 14.84501 46.75300 15.24052 -8.347363 
21.27552 
1 1 1 7  26 2   o 66.70373 12.27559 43.95564       14.43430 47.96119       
18.93538 38.39935       22.30155 68.46915 15.47429 60.66254 18.44679 7.806610 
24.07774 
1 1 1 7  26 5   o 40.85480 12.81518 16.83271       10.66515 7.191890       
15.09348 26.44627       15.07213 35.51683 14.55443 49.97427 15.15788 -14.45745 
21.01410 
1 1 1 7  26 8   o 46.31163 15.55283 29.28550       15.56227 20.72429       
19.05078 46.45671       26.98024 39.70596 16.32057 50.76823 19.91387 -11.06227 
25.74730 
1 1 1 7  27 -5  o 65.20195 8.433604 41.65929       9.828413 37.49243       
11.81815 51.00449       17.69865 60.40390 11.09897 68.18050 14.62175 -7.776592 
18.35709 
1 1 1 7  27 -2  o 33.06545 12.48671 8.406106       10.32894 16.15666       
14.36182 0.1019829      14.86586 41.87477 14.89629 31.78602 13.79074 10.08875 
20.29985 
1 1 1 7  27 1   o 51.00476 12.56389 26.24817       11.65165 40.29979       
16.71075 12.95329       16.25455 62.53298 14.82624 40.68452 15.59196 21.84846 
21.51573 
1 1 1 7  27 4   o 59.87686 11.19780 36.23885       11.82042 31.32115       
16.64124 41.24665       16.79300 53.60561 15.85292 61.90927 14.98225 -8.303665 
21.81244 
1 1 1 7  27 7   o 28.02342 14.09388 -57.39613      32.48645 -57.39613      
32.48645 0.000000       0.000000 28.02342 14.09388 ?        ?        0.000000 
14.09388 
1 1 1 7  28 -3  o 29.82393 12.41321 4.039341       11.21202 2.650131       
12.04027 13.10728       30.76143 29.71606 12.64299 45.69055 19.83065 -15.97448 
23.51808 
1 1 1 7  28 0   o 46.74218 12.69370 22.53550       11.13984 18.71737       
15.55586 26.55465       15.96013 43.73234 15.50892 50.07036 15.67215 -6.338017 
22.04865 
1 1 1 7  28 3   o 91.64914 17.58297 95.22066       28.42088 59.79925       
59.90329 105.5101       32.28601 63.81969 27.68611 94.76208 19.27162 -30.94240 
33.73301 
1 1 1 7  29 -1  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 7  29 2   o 57.68573 20.09310 42.64714       26.02949 88.46011       
57.88482 31.03529       29.14212 68.65002 28.35817 51.30191 20.51151 17.34811 
34.99868 
1 1 1 8  1  -17 o 17.22705 8.888133 24.03045       23.58976 0.000000       
0.000000 24.03045       23.58976 ?        ?        17.22705 8.888133 0.000000 
8.888133 
1 1 1 8  1  -14 o 60.09278 14.48909 42.00856       15.74999 60.47962       
43.46167 39.21613       16.89864 57.44902 24.21007 56.82921 15.71808 0.6198120 
28.86495 
1 1 1 8  1  -11 o 182.7718 8.692531 308.4270       29.07795 290.6706       
57.60482 314.4985       33.68442 173.9414 18.37256 184.0275 10.03880 -10.08609 
20.93629 
1 1 1 8  1  -8  o 501.6484 10.48061 2308.393       96.22645 2328.228       
198.4801 2302.298       110.0214 501.8656 21.60833 500.8003 12.00339 1.065308 
24.71844 
1 1 1 8  1  -5  o 842.3747 22.88171 6590.212       352.7785 6619.021       
500.1165 6561.682       497.7006 837.9075 32.61119 834.2827 32.59467 3.624817 
46.10751 
1 1 1 8  1  -2  o 611.1811 14.18154 3423.901       158.6360 3348.779       
195.5310 3568.578       271.3497 604.1680 17.68274 623.0460 23.79583 -18.87805 
29.64660 
1 1 1 8  1  1   o 594.3665 11.70022 3235.883       127.2790 3210.522       
183.6019 3259.346       176.6014 591.7292 16.95297 596.2635 16.18257 -4.534241 
23.43669 
1 1 1 8  1  4   o 453.7323 8.452142 1886.800       70.18995 1873.759       
92.08575 1904.882       108.4327 451.9141 11.13341 455.4369 13.00839 -3.522827 
17.12224 
1 1 1 8  1  7   o 373.1418 8.362146 1275.653       57.10841 1281.117       
66.28173 1259.909       112.5098 373.8657 9.686566 370.1979 16.60535 3.667755 
19.22413 
1 1 1 8  1  10  o 184.6808 9.212202 313.7473       31.13821 352.9606       
40.74005 258.6580       48.28802 195.2800 11.44874 166.0664 16.08904 29.21353 
19.74667 
1 1 1 8  1  13  o 126.1927 9.808021 155.6285       22.47494 166.3196       
25.80720 122.0631       45.72743 129.4380 10.99774 94.69861 25.71836 34.73941 
27.97113 
1 1 1 8  1  16  o 20.43254 10.15691 -0.2961359E-01 14.77437 -0.2961359E-01 
14.77437 0.000000       0.000000 20.43254 10.15691 ?        ?        0.000000 
10.15691 
1 1 1 8  1  19  o ?        ?        -0.5155747     19.98556 -0.5155747     
19.98556 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 8  2  -18 f 11.45200 5.954253 19.26303       17.44456 0.000000       
0.000000 19.26303       17.44456 ?        ?        11.45200 5.954253 0.000000 
5.954253 
1 1 1 8  2  -15 o 73.71259 14.73713 76.97579       19.18721 0.000000       
0.000000 76.97579       19.18721 ?        ?        73.71259 14.73713 0.000000 
14.73713 
1 1 1 8  2  -12 o 66.43565 10.93617 43.02584       12.83484 -30.59933      
36.07458 53.69630       13.73345 39.69520 18.77513 74.60004 10.33620 -34.90483 
21.43228 
1 1 1 8  2  -9  o 353.6324 9.698824 1148.617       62.77396 1157.672       
115.8934 1144.857       74.67735 353.0070 17.99747 352.7808 11.56580 0.2262268 
21.39337 
1 1 1 8  2  -6  o 248.2195 9.808117 564.7404       44.55843 528.1289       
64.35186 598.4603       61.75840 239.3452 14.76226 255.0089 13.27811 -15.66370 
19.85529 
1 1 1 8  2  -3  o 454.0591 11.35105 1890.445       94.33153 1767.559       
116.8781 2120.072       159.7693 438.7737 14.55405 480.1018 18.18242 -41.32806 
23.28993 
1 1 1 8  2  0   o 201.8280 6.550762 372.8925       24.19812 352.3692       
42.50071 382.7367       29.43489 195.7594 11.91896 204.4599 7.865853 -8.700516 
14.28052 
1 1 1 8  2  3   o 540.0705 15.04177 2678.489       148.6818 2609.018       
210.4585 2747.709       210.0776 532.0382 21.61301 546.1022 21.01830 -14.06396 
30.14782 
1 1 1 8  2  6   o 267.8603 7.508121 657.2106       36.80849 655.8846       
44.58354 660.0493       65.23491 267.5306 9.105268 268.1686 13.29118 
-0.6380615     16.11091 
1 1 1 8  2  9   o 330.4654 11.05126 1004.147       66.84150 1033.456       
91.70593 970.9294       97.62808 334.5901 14.97531 323.5938 16.53939 10.99637 
22.31169 
1 1 1 8  2  12  o 69.84586 11.86402 47.92545       14.62380 65.48429       
17.00176 -2.005973      28.67035 81.97651 11.66038 42.38425 18.74591 39.59226 
22.07654 
1 1 1 8  2  15  o 25.21285 11.50364 1.657539       11.77663 6.795541       
12.62398 -32.80704      32.69533 28.17314 12.45088 27.49595 13.86781 0.6771812 
18.63708 
1 1 1 8  2  18  o 11.03101 5.733129 8.222064       49.30768 8.222064       
49.30768 0.000000       0.000000 11.03101 5.733129 ?        ?        0.000000 
5.733129 
1 1 1 8  3  -19 o ?        ?        -11.65641      31.90410 0.000000       
0.000000 -11.65641      31.90410 ?        ?        ?        ?        0.000000 
?        
1 1 1 8  3  -16 o 23.06008 11.16688 15.68021       14.51548 0.000000       
0.000000 15.68021       14.51548 ?        ?        23.06008 11.16688 0.000000 
11.16688 
1 1 1 8  3  -13 o 62.53648 11.72517 40.08221       12.92722 54.95904       
41.30612 38.46689       13.61096 63.84158 24.75119 60.72039 12.65769 3.121185 
27.79998 
1 1 1 8  3  -10 f 126.6580 7.601605 147.9243       17.54011 110.5974       
43.61714 155.1252       19.15740 106.0493 23.12378 129.6476 8.114389 -23.59834 
24.50617 
1 1 1 8  3  -7  o 813.0837 22.21675 6099.565       330.6163 6152.267       
470.5212 6048.169       464.6580 813.2037 31.61341 806.3481 31.48491 6.855652 
44.61735 
1 1 1 8  3  -4  o 217.7502 15.36347 438.6711       60.83606 438.6711       
60.83606 0.000000       0.000000 217.7502 15.36347 ?        ?        0.000000 
15.36347 
1 1 1 8  3  -1  o 649.6804 14.43433 3870.889       171.6345 4039.244       
299.1823 3788.302       209.5453 662.2925 24.68185 642.3509 17.82368 19.94165 
30.44465 
1 1 1 8  3  2   o 94.08703 4.874140 81.25403       8.364587 77.27497       
11.83615 85.22393       11.82249 91.58440 7.117130 96.23643 6.754938 -4.652031 
9.812376 
1 1 1 8  3  5   o 276.4721 6.563957 700.1208       33.21433 648.5648       
46.77059 752.5751       47.17634 265.9609 9.608299 286.5285 8.995970 -20.56760 
13.16233 
1 1 1 8  3  8   o 488.1034 11.42517 2187.480       102.0665 2163.161       
123.7704 2239.167       180.4403 484.9894 13.94363 492.1474 20.03226 -7.158051 
24.40730 
1 1 1 8  3  11  o 37.03221 13.40539 10.84484       11.68553 2.231772       
13.93839 31.21878       21.43736 32.93107 13.78465 57.24652 18.19527 -24.31545 
22.82727 
1 1 1 8  3  14  o 25.99282 11.71077 -1.547295      11.74596 5.682585       
12.97823 -34.28724      27.61780 30.94673 13.14545 29.31220 14.44545 1.634531 
19.53135 
1 1 1 8  3  17  o 15.67588 8.162766 -35.64684      46.87570 -35.64684      
46.87570 0.000000       0.000000 15.67588 8.162766 ?        ?        0.000000 
8.162766 
1 1 1 8  4  -17 o 13.83907 7.064422 -7.967710      10.43639 0.000000       
0.000000 -7.967710      10.43639 ?        ?        13.83907 7.064422 0.000000 
7.064422 
1 1 1 8  4  -14 o 175.6292 14.63145 363.0504       46.60398 359.6030       
78.17877 364.9508       58.04493 121.0737 33.92298 161.6091 20.05515 -40.53539 
39.40784 
1 1 1 8  4  -11 o 115.8656 7.809566 124.7376       16.46452 101.4832       
42.75875 128.7857       17.84011 98.59588 23.93567 117.6150 8.341664 -19.01915 
25.34758 
1 1 1 8  4  -8  o 397.5439 13.01162 1453.146       94.67271 1492.341       
137.5204 1417.834       130.5279 401.8582 18.69761 391.7976 18.20259 10.06052 
26.09473 
1 1 1 8  4  -5  f 409.5923 12.80012 1539.084       95.95647 1462.980       
137.0306 1612.309       134.4132 398.7672 18.77543 418.7666 17.53724 -19.99948 
25.69186 
1 1 1 8  4  -2  o 132.6569 7.971099 161.8275       19.26357 156.3775       
27.55416 167.0379       26.94176 130.0203 11.70436 134.4895 11.04282 -4.469238 
16.09148 
1 1 1 8  4  1   o 166.6451 5.349647 254.2539       16.31646 256.5686       
23.13974 251.9650       23.01073 167.3628 7.554245 165.8540 7.580468 1.508804 
10.70187 
1 1 1 8  4  4   o 734.3495 13.95968 4955.592       187.6232 4849.914       
265.2108 5061.476       265.4680 724.8940 19.98980 740.6626 19.58318 -15.76862 
27.98380 
1 1 1 8  4  7   o 137.9970 6.210648 174.3867       15.68610 185.3675       
18.63187 147.6602       29.06773 142.0773 7.188503 126.2059 12.75939 15.87138 
14.64502 
1 1 1 8  4  10  o 53.36656 9.394052 27.00204       8.840417 27.38819       
9.799013 25.31307       20.49373 53.59247 10.36497 53.36230 17.84811 0.2301636 
20.63946 
1 1 1 8  4  13  o 39.81503 14.43479 15.41232       13.55661 14.98434       
15.48213 16.81902       28.06843 40.23663 15.26518 46.16787 19.45595 -5.931244 
24.72973 
1 1 1 8  4  16  o 16.25607 8.218816 -12.63212      11.89811 -6.434851      
12.52229 -70.18871      38.16199 17.56451 8.822325 18.44592 9.576522 
-0.8814030     13.02087 
1 1 1 8  4  19  o ?        ?        33.44324       60.43456 33.44324       
60.43456 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 8  5  -18 o 9.963055 5.179126 11.25751       12.84697 0.000000       
0.000000 11.25751       12.84697 ?        ?        9.963055 5.179126 0.000000 
5.179126 
1 1 1 8  5  -15 o 28.62491 14.19542 6.478847       28.19546 0.000000       
0.000000 6.478847       28.19546 ?        ?        28.62491 14.19542 0.000000 
14.19542 
1 1 1 8  5  -12 o 158.0556 8.080372 236.0297       23.29676 274.2933       
58.78110 228.8993       25.37475 157.4561 20.91465 155.0753 8.978692 2.380844 
22.76048 
1 1 1 8  5  -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  5  -6  o 874.7642 18.91085 7037.505       302.7683 6792.383       
370.0966 7533.502       526.4572 858.2207 23.56176 900.9432 31.92694 -42.72247 
39.67979 
1 1 1 8  5  -3  o 61.85102 10.44215 36.05010       11.39985 32.81795       
16.60356 38.93258       15.67972 58.67010 15.30277 63.87875 13.81349 -5.208649 
20.61522 
1 1 1 8  5  0   o 678.1312 13.07275 4222.861       162.2516 4143.625       
229.6741 4301.800       229.2434 670.5262 18.71492 683.3022 18.33055 -12.77600 
26.19651 
1 1 1 8  5  3   o 271.1201 6.518280 673.2576       32.34469 617.3253       
45.68242 729.4843       45.80242 259.4805 9.619133 282.1093 8.870795 -22.62881 
13.08506 
1 1 1 8  5  6   o 641.4792 12.35152 3773.685       145.0144 3657.904       
204.7831 3890.142       205.3810 630.8519 17.73610 650.6472 17.24671 -19.79529 
24.73900 
1 1 1 8  5  9   f 145.9673 6.572267 195.3944       17.55817 187.0582       
20.42769 218.9718       34.35445 142.5397 7.860627 153.6313 12.32153 -11.09166 
14.61539 
1 1 1 8  5  12  o 51.42722 10.24669 26.15291       9.305950 23.19679       
10.01513 44.83625       25.17809 48.00111 11.54171 63.62342 19.64687 -15.62231 
22.78619 
1 1 1 8  5  15  o 25.59142 11.98308 4.030187       14.05688 13.46618       
15.40526 -42.90384      34.35732 29.53076 13.34816 24.75698 12.65220 4.773783 
18.39162 
1 1 1 8  5  18  o 9.457150 4.923429 -7.299241      15.26002 6.000391       
15.99913 -141.3491      50.79369 9.740518 5.070707 ?        ?        0.000000 
5.070707 
1 1 1 8  6  -16 o 27.61696 12.17247 26.61111       11.98677 0.000000       
0.000000 26.61111       11.98677 ?        ?        27.61696 12.17247 0.000000 
12.17247 
1 1 1 8  6  -13 o 46.88303 9.901279 22.36082       8.229578 -1.735681      
41.44083 23.35012       8.396813 44.65452 20.79854 47.93576 9.898610 -3.281246 
23.03392 
1 1 1 8  6  -10 o 63.92881 17.17824 39.88858       20.52941 -9.421689      
33.13024 70.62428       26.15637 45.16334 20.05439 85.05830 17.38854 -39.89497 
26.54317 
1 1 1 8  6  -7  o 528.5454 12.54741 2565.478       121.3793 2541.856       
148.1647 2613.679       211.6538 525.6401 15.40096 531.6221 21.75277 -5.982056 
26.65281 
1 1 1 8  6  -4  o 659.2120 18.37076 3993.066       221.6464 3970.741       
315.0694 4014.939       311.8658 655.9738 26.24287 659.6999 25.82931 -3.726135 
36.82176 
1 1 1 8  6  -1  o 224.2502 11.81105 462.6981       48.30542 0.000000       
0.000000 462.6981       48.30542 ?        ?        224.2502 11.81105 0.000000 
11.81105 
1 1 1 8  6  2   o 651.1641 17.89355 3902.523       213.2530 3704.358       
301.9067 4099.847       301.2650 632.3885 26.08437 665.6974 24.72654 -33.30890 
35.94157 
1 1 1 8  6  5   o 590.1448 16.27282 3197.272       175.7639 3124.072       
249.1600 3269.780       247.9796 582.3656 23.37622 595.8969 22.73717 -13.53131 
32.61022 
1 1 1 8  6  8   o 205.0555 6.977571 385.4332       26.18690 394.2779       
31.12476 364.0010       48.45061 207.3286 8.202351 198.3789 13.42328 8.949707 
15.73096 
1 1 1 8  6  11  o 92.92952 7.248479 80.57427       12.23097 70.64469       
13.58949 122.9214       28.06399 86.60588 8.690501 112.3617 13.94643 -25.75583 
16.43252 
1 1 1 8  6  14  o 40.45390 11.78080 18.98936       9.252969 17.38791       
9.725917 34.26478       30.03789 38.48949 12.25805 45.16453 19.59919 -6.675037 
23.11684 
1 1 1 8  6  17  o 14.47561 7.471432 -3.019792      16.98848 -1.950059      
18.18553 -10.35226      47.61168 14.58675 7.536101 14.81515 7.715793 
-0.2284088     10.78547 
1 1 1 8  7  -17 o 13.40803 6.758060 0.3386314      7.695296 0.000000       
0.000000 0.3386314      7.695296 ?        ?        13.40803 6.758060 0.000000 
6.758060 
1 1 1 8  7  -14 o 73.23078 9.474104 57.48186       12.40044 50.05254       
51.95206 57.93070       12.76954 44.19691 21.33534 73.18515 9.777814 -28.98824 
23.46918 
1 1 1 8  7  -11 o 128.8209 13.20981 161.3546       30.70466 110.6992       
49.47809 193.0801       39.15660 97.77755 26.83481 139.4716 15.60703 -41.69404 
31.04330 
1 1 1 8  7  -8  o 226.5640 8.098644 470.9213       33.58240 475.3876       
40.44958 461.0135       60.24580 227.5111 9.714111 223.0300 14.84372 4.481064 
17.73978 
1 1 1 8  7  -5  f 334.6956 11.49372 1026.820       70.40751 1114.722       
102.3659 947.9014       96.99364 348.4551 16.05093 320.8677 16.57273 27.58737 
23.07137 
1 1 1 8  7  -2  o 503.6435 12.10704 2325.371       111.6014 1955.533       
195.8353 2503.242       135.8123 460.1789 23.32802 522.3773 14.20517 -62.19839 
27.31270 
1 1 1 8  7  1   o 351.0364 7.791734 1128.627       50.06044 1203.348       
71.14130 1055.338       70.45599 362.3331 10.72767 339.2868 11.34600 23.04633 
15.61456 
1 1 1 8  7  4   o 503.0211 10.12131 2318.113       93.18181 2348.168       
131.8893 2288.159       131.6689 505.9955 14.24146 499.4756 14.40326 6.519958 
20.25519 
1 1 1 8  7  7   o 276.2501 6.702474 699.1661       33.88801 702.3043       
47.79763 695.9943       48.05315 276.7140 9.437715 275.4619 9.531297 1.252136 
13.41328 
1 1 1 8  7  10  o 252.3816 7.741986 587.5999       35.76173 591.8331       
42.28278 576.9623       67.02733 252.8926 9.135221 247.0242 14.89499 5.868347 
17.47320 
1 1 1 8  7  13  o 47.50500 10.92344 23.54028       9.299090 23.54028       
9.299090 0.000000       0.000000 47.50500 10.92344 ?        ?        0.000000 
10.92344 
1 1 1 8  7  16  o 18.28205 8.849212 2.386124       9.090310 -0.1649166     
9.322479 51.69780       40.98714 17.52805 8.588681 21.44979 11.09234 -3.921747 
14.02874 
1 1 1 8  8  -18 o ?        ?        -10.06081      35.18364 0.000000       
0.000000 -10.06081      35.18364 ?        ?        ?        ?        0.000000 
?        
1 1 1 8  8  -15 o 21.63161 9.089918 5.382253       6.098521 0.000000       
0.000000 5.382253       6.098521 ?        ?        21.63161 9.089918 0.000000 
9.089918 
1 1 1 8  8  -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  8  -9  o 171.7957 8.208489 271.4805       25.80976 254.4360       
31.02143 309.8148       46.52258 165.7639 10.27565 182.1036 14.06751 -16.33975 
17.42079 
1 1 1 8  8  -6  o 429.3249 10.45945 1690.436       82.18707 1594.680       
99.70708 1893.401       145.1620 416.7326 13.07254 453.4808 17.48983 -36.74823 
21.83542 
1 1 1 8  8  -3  o 337.9051 8.927907 1045.705       55.21445 1095.598       
99.99663 1023.821       66.22534 345.5825 15.80976 334.2890 10.82415 11.29346 
19.16013 
1 1 1 8  8  0   f 263.2756 6.622762 634.5851       31.91230 574.6567       
45.18057 694.2503       45.08122 250.4693 9.855732 275.3247 8.946270 -24.85548 
13.31057 
1 1 1 8  8  3   o 209.1563 5.923021 400.4704       22.67371 395.2493       
32.15073 405.6364       31.98087 207.7511 8.455497 210.4659 8.302334 -2.714783 
11.85007 
1 1 1 8  8  6   o 299.3112 7.021362 820.6386       38.46385 842.1494       
54.41867 799.1635       54.37357 303.0667 9.810730 295.2159 10.06328 7.850830 
14.05418 
1 1 1 8  8  9   o 130.7648 6.660470 157.4156       15.88779 158.3690       
18.39344 154.6141       31.53106 131.0302 7.703673 128.3823 13.62751 2.647949 
15.65425 
1 1 1 8  8  12  f 75.63332 11.26075 56.83492       15.11254 56.83492       
15.11254 0.000000       0.000000 75.63332 11.26075 ?        ?        0.000000 
11.26075 
1 1 1 8  8  15  o 19.17285 8.879126 0.8229372      7.388136 1.572836       
7.611806 -11.37747      30.70248 19.72806 9.092617 23.46579 11.98973 -3.737732 
15.04757 
1 1 1 8  8  18  o 8.333759 4.338660 8.766644       19.76984 0.2530990      
21.32294 60.90433       52.76764 8.263558 4.300968 ?        ?        0.000000 
4.300968 
1 1 1 8  9  -16 o 26.60557 11.26662 21.16105       9.486124 0.000000       
0.000000 21.16105       9.486124 ?        ?        26.60557 11.26662 0.000000 
11.26662 
1 1 1 8  9  -13 f 104.7356 8.403759 108.6848       15.97362 43.59246       
52.84080 115.2314       16.75765 52.43389 24.08877 107.6938 8.572851 -55.25989 
25.56878 
1 1 1 8  9  -10 o 157.8798 8.715211 232.5354       25.08578 232.4436       
30.29392 232.7357       44.74727 157.1391 10.59511 154.5153 16.05745 2.623795 
19.23793 
1 1 1 8  9  -7  o 254.6900 8.198266 594.9142       38.21574 585.7562       
45.81568 615.8569       69.28362 252.5945 9.910186 258.0940 14.72816 -5.499481 
17.75191 
1 1 1 8  9  -4  o 1262.047 26.76047 14707.71       618.1267 15875.30       
1078.776 14137.00       754.2150 1300.322 45.32856 1234.239 33.38778 66.08313 
56.29762 
1 1 1 8  9  -1  o 44.24909 8.290771 18.51508       6.467682 23.51398       
9.038321 13.26906       9.259040 49.75375 10.26612 38.24136 11.93161 11.51239 
15.74029 
1 1 1 8  9  2   o 278.8545 9.432856 712.1844       48.14257 745.1597       
67.74491 678.5408       68.42798 285.1320 12.98142 271.7114 13.80534 13.42065 
18.95006 
1 1 1 8  9  5   o 314.3398 7.255787 905.0240       41.74384 955.2049       
59.17975 855.3321       58.89071 322.8081 10.01660 305.4393 10.53449 17.36880 
14.53643 
1 1 1 8  9  8   o 369.4033 8.072457 1252.888       54.57766 1324.415       
76.99712 1180.660       77.37318 379.2473 11.09286 357.9259 11.81106 21.32141 
16.20348 
1 1 1 8  9  11  o 138.6643 10.80910 184.3275       27.21563 184.3275       
27.21563 0.000000       0.000000 138.6643 10.80910 ?        ?        0.000000 
10.80910 
1 1 1 8  9  14  o 57.00211 10.47534 38.23679       10.52595 38.28381       
11.12804 37.83720       32.43988 56.10385 11.22909 38.72936 18.15684 17.37449 
21.34861 
1 1 1 8  9  17  o 12.87349 6.575839 6.872192       9.177901 4.897688       
9.373937 52.60444       45.11327 12.59937 6.452155 12.65612 6.589272 
-0.5674553E-01 9.222191 
1 1 1 8  10 -17 o 11.42523 5.949638 -6.458498      33.55793 0.000000       
0.000000 -6.458498      33.55793 ?        ?        11.42523 5.949638 0.000000 
5.949638 
1 1 1 8  10 -14 o 62.03547 10.51740 46.95239       11.51486 0.000000       
0.000000 46.95239       11.51486 ?        ?        62.03547 10.51740 0.000000 
10.51740 
1 1 1 8  10 -11 o 49.36990 13.97683 24.70127       13.20013 24.21020       
14.86914 26.52772       28.67607 48.98667 15.09342 54.10873 20.71606 -5.122059 
25.63136 
1 1 1 8  10 -8  o 462.0850 11.43283 1970.339       96.69050 1948.945       
117.8811 2014.329       169.0326 458.6019 14.04429 463.3097 19.93383 -4.707764 
24.38441 
1 1 1 8  10 -5  o 238.7023 15.52622 526.0875       67.46252 526.0875       
67.46252 0.000000       0.000000 238.7023 15.52622 ?        ?        0.000000 
15.52622 
1 1 1 8  10 -2  o 779.2087 14.81036 5569.006       211.2165 5525.182       
299.2988 5612.485       298.1153 775.2279 21.09440 781.3708 20.84580 -6.142944 
29.65672 
1 1 1 8  10 1   o 447.6675 9.342476 1835.487       76.54662 1818.480       
108.5592 1852.303       107.9500 445.3975 13.31712 449.5317 13.12060 -4.134155 
18.69481 
1 1 1 8  10 4   o 322.1956 10.56135 951.5913       62.27981 961.9868       
89.56876 941.8607       86.65728 323.6644 15.12005 320.2851 14.78291 3.379303 
21.14593 
1 1 1 8  10 7   o 317.3193 7.349341 923.3463       42.68284 945.1438       
60.43856 901.6581       60.28704 320.7260 10.29607 313.2337 10.51592 7.492371 
14.71712 
1 1 1 8  10 10  o 61.69994 8.711955 36.16977       9.564339 31.32464       
10.54290 58.69526       22.73236 56.87050 10.51631 76.09186 16.77446 -19.22136 
19.79837 
1 1 1 8  10 13  o 59.41112 10.09793 37.13292       10.58719 31.48771       
11.36056 74.41146       29.19373 53.23035 11.95340 69.62196 21.09099 -16.39161 
24.24281 
1 1 1 8  10 16  o 15.68667 8.050064 -16.66976      15.42983 -18.33652      
17.10204 -9.375230      35.77752 15.93218 8.187757 17.81043 9.247200 -1.878248 
12.35112 
1 1 1 8  11 -15 o 30.10322 9.241335 12.85495       5.579975 0.000000       
0.000000 12.85495       5.579975 ?        ?        30.10322 9.241335 0.000000 
9.241335 
1 1 1 8  11 -12 o 88.11609 12.26799 79.95331       19.24830 70.84071       
23.29549 99.56147       34.17191 79.36901 16.57164 89.24956 21.22890 -9.880547 
26.93112 
1 1 1 8  11 -9  o 87.24701 16.00762 74.77283       24.61948 70.68572       
39.74454 77.31752       31.36073 82.56006 24.51900 87.33073 20.04485 -4.770668 
31.66982 
1 1 1 8  11 -6  o 592.1614 11.86997 3222.860       128.6465 3269.122       
182.9285 3177.589       180.9549 595.1080 16.79490 586.7004 16.85177 8.407593 
23.79182 
1 1 1 8  11 -3  f 341.9598 11.74557 1072.279       73.51189 1106.654       
106.6938 1041.214       101.4289 347.0309 16.79820 336.6415 16.46212 10.38940 
23.51980 
1 1 1 8  11 0   o 159.3720 5.862174 232.5251       17.09933 243.4610       
24.34138 221.8708       24.02593 162.8414 8.193360 155.4144 8.478611 7.427017 
11.79059 
1 1 1 8  11 3   o 287.3628 6.974861 756.2230       36.68382 825.5581       
52.20430 688.5908       51.55922 300.1557 9.502793 274.0972 10.27764 26.05853 
13.99760 
1 1 1 8  11 6   o 277.2581 7.903053 704.8270       40.10399 683.7573       
49.66943 744.2892       67.97518 272.9297 9.943289 284.4415 13.05717 -11.51187 
16.41215 
1 1 1 8  11 9   o 75.56493 6.288491 52.97209       8.618134 54.63361       
12.10570 51.26468       12.27176 76.25682 8.837481 73.73337 9.300473 2.523453 
12.82965 
1 1 1 8  11 12  o 84.84119 8.101832 69.60989       12.42759 65.50852       
13.67504 89.06334       29.78258 81.58644 9.325571 86.40858 19.31719 -4.822136 
21.45041 
1 1 1 8  11 15  o 16.36841 7.905061 -3.994654      7.151770 -2.933054      
7.311880 -27.44187      34.36326 16.94880 8.136061 21.94291 11.29346 -4.994108 
13.91897 
1 1 1 8  12 -16 f 18.55087 8.461239 10.31056       6.364501 0.000000       
0.000000 10.31056       6.364501 ?        ?        18.55087 8.461239 0.000000 
8.461239 
1 1 1 8  12 -13 o 27.13884 12.22279 1.915644       12.78237 0.1792298      
14.55426 7.772880       26.73067 27.53335 12.64662 34.62971 16.31241 -7.096361 
20.64054 
1 1 1 8  12 -10 o 39.46090 12.79593 14.65390       10.56195 10.18635       
11.41940 41.09586       27.78152 35.80696 13.20729 63.18690 20.76631 -27.37994 
24.61040 
1 1 1 8  12 -7  o 326.6049 7.890904 980.1271       47.16912 1059.926       
67.79890 905.2682       65.66662 339.0124 10.92694 313.1844 11.45608 25.82800 
15.83161 
1 1 1 8  12 -4  o 359.9019 9.639188 1187.662       63.49404 1213.358       
117.4643 1177.055       75.46965 362.9397 17.68328 358.1424 11.51352 4.797272 
21.10118 
1 1 1 8  12 -1  o 548.7813 15.95009 2765.809       160.2030 2739.962       
228.8282 2790.657       224.3605 545.1787 22.93307 550.3129 22.27554 -5.134155 
31.97070 
1 1 1 8  12 2   o 212.5805 9.183987 414.0790       35.73247 441.6624       
52.40834 390.1177       48.84620 219.0095 13.13529 205.7945 13.03580 13.21498 
18.50589 
1 1 1 8  12 5   o 295.6291 10.07063 801.9673       54.48944 843.6241       
76.19705 758.3693       77.95233 302.8541 13.74663 286.6353 14.91052 16.21887 
20.28037 
1 1 1 8  12 8   o 357.4750 8.039494 1178.782       52.59965 1124.649       
74.34003 1233.053       74.43434 347.6382 11.68387 364.2705 11.16454 -16.63226 
16.16044 
1 1 1 8  12 11  o 104.6313 7.511044 103.3653       14.28798 105.0814       
16.07684 96.91536       31.16722 105.0861 8.429812 94.28909 18.72075 10.79705 
20.53115 
1 1 1 8  12 14  o 25.21790 11.06896 6.763436       9.819319 6.949148       
10.25049 4.694203       34.21610 25.44655 11.23403 28.31692 14.26978 -2.870373 
18.16122 
1 1 1 8  12 17  o 9.691513 5.046242 -14.54479      17.34661 -14.54479      
17.34661 0.000000       0.000000 9.691513 5.046242 ?        ?        0.000000 
5.046242 
1 1 1 8  13 -14 o 20.26867 10.10233 -16.94236      15.02382 -20.04368      
17.04921 -6.166352      31.78045 20.87669 10.45888 26.83314 13.55042 -5.956448 
17.11730 
1 1 1 8  13 -11 o 147.9746 9.139735 210.3628       24.63190 217.4993       
28.98025 191.7893       46.75266 149.1936 10.68385 130.0902 20.29877 19.10345 
22.93872 
1 1 1 8  13 -8  o 186.0430 7.975806 319.9116       27.15791 329.9760       
37.48901 308.7972       39.39606 187.8237 10.95301 181.3065 11.93900 6.517258 
16.20210 
1 1 1 8  13 -5  o 460.4671 11.20613 1948.592       94.44148 2053.136       
172.7954 1904.060       112.7759 470.4620 20.06777 454.7297 13.55048 15.73230 
24.21427 
1 1 1 8  13 -2  o 304.3934 9.972958 849.4269       55.56069 807.5009       
78.15446 892.2670       79.00175 296.4987 14.40199 311.7165 13.84741 -15.21777 
19.97919 
1 1 1 8  13 1   o 397.1455 8.625538 1445.160       62.69664 1427.163       
89.10103 1462.810       88.23814 394.4092 12.34319 399.3263 12.07313 -4.917145 
17.26600 
1 1 1 8  13 4   o 523.4929 10.65353 2515.066       102.0735 2537.267       
144.8177 2493.147       143.8941 525.0441 15.07015 520.4519 15.10616 4.592163 
21.33789 
1 1 1 8  13 7   o 317.7480 7.528043 928.8526       43.77976 909.2303       
62.24024 948.0684       61.59269 313.4828 10.84799 320.2155 10.50941 -6.732697 
15.10386 
1 1 1 8  13 10  o 78.55588 6.334548 57.57681       9.030152 54.75645       
12.83552 60.34077       12.70659 75.70359 9.471048 79.72242 8.858207 -4.018829 
12.96798 
1 1 1 8  13 13  o 59.08195 14.92299 49.51891       16.14145 49.51891       
16.14145 0.000000       0.000000 59.08195 14.92299 ?        ?        0.000000 
14.92299 
1 1 1 8  13 16  o 12.43149 6.331175 -4.900259      7.996606 -6.363228      
8.184978 25.79083       37.48919 12.26503 6.260542 14.36726 7.480471 -2.102224 
9.754580 
1 1 1 8  14 -15 o 19.97976 10.32706 11.26462       35.02878 0.000000       
0.000000 11.26462       35.02878 ?        ?        19.97976 10.32706 0.000000 
10.32706 
1 1 1 8  14 -12 o 19.29659 9.023868 -5.589437      7.927318 -9.125696      
11.06044 -1.853963      11.36771 21.75321 10.32010 25.19917 11.42133 -3.445957 
15.39322 
1 1 1 8  14 -9  o 60.84703 8.035258 34.98164       8.729546 43.79894       
11.65318 23.70616       13.17782 67.77808 9.667905 49.05998 13.99153 18.71809 
17.00680 
1 1 1 8  14 -6  o 309.3613 7.683786 879.8756       43.50605 938.8428       
62.62751 824.8790       60.48224 318.8602 10.73140 298.7983 11.05965 20.06195 
15.41035 
1 1 1 8  14 -3  o 282.8260 8.171753 733.2666       42.30025 782.4473       
53.60954 652.1365       68.85505 292.0300 10.03012 265.8882 14.20046 26.14182 
17.38552 
1 1 1 8  14 0   o 418.8818 9.050685 1608.241       69.38752 1635.946       
98.76598 1581.239       97.50374 422.1414 12.78324 415.0177 12.83649 7.123718 
18.11592 
1 1 1 8  14 3   o 423.7975 9.132343 1647.121       70.83519 1620.340       
100.6788 1673.374       99.68082 419.8631 13.10153 426.7266 12.76302 -6.863525 
18.29057 
1 1 1 8  14 6   o 205.3133 6.261051 386.9445       23.52733 388.9859       
33.58914 384.9781       32.96498 205.5280 8.929342 204.4836 8.808174 1.044357 
12.54261 
1 1 1 8  14 9   f 122.8461 5.930056 139.2909       13.33301 132.2036       
19.06417 146.0765       18.65398 118.7557 8.834339 125.0644 8.194784 -6.308640 
12.04990 
1 1 1 8  14 12  o 52.69175 15.04954 34.82522       15.23452 34.82522       
15.23452 0.000000       0.000000 52.69175 15.04954 ?        ?        0.000000 
15.04954 
1 1 1 8  14 15  o 16.48289 7.989254 -0.5143078     7.472799 0.7205399      
7.662984 -24.46945      33.75130 17.04781 8.220528 18.70245 9.691013 -1.654640 
12.70798 
1 1 1 8  15 -16 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  15 -13 f 25.95882 11.27248 5.203914       9.949872 -1.855497      
15.47987 10.17368       12.98827 25.90677 12.26694 29.99201 12.95136 -4.085239 
17.83860 
1 1 1 8  15 -10 o 137.3109 6.809112 176.2143       17.11213 195.5144       
24.97315 159.1314       23.49484 142.8890 9.604986 128.5717 10.06466 14.31723 
13.91234 
1 1 1 8  15 -7  o 109.9344 6.616759 111.6861       13.25133 108.2914       
18.50878 115.2559       18.98054 107.6890 9.487613 111.1386 9.419792 -3.449524 
13.36964 
1 1 1 8  15 -4  o 66.03151 8.112268 40.63017       9.597763 53.29277       
13.71572 28.48022       13.43520 75.44159 10.19453 54.47354 13.53542 20.96805 
16.94509 
1 1 1 8  15 -1  o 244.6247 6.792890 548.2869       30.41328 543.3004       
43.55947 553.0297       42.48250 243.3510 9.780049 245.5406 9.453190 -2.189575 
13.60192 
1 1 1 8  15 2   o 218.5864 6.492055 437.7901       25.97250 452.7805       
37.15673 423.4681       36.31893 222.1615 9.138191 214.8443 9.236362 7.317230 
12.99296 
1 1 1 8  15 5   o 218.3884 6.490459 437.7953       25.94259 448.3972       
37.24507 427.8045       36.15590 220.6725 9.221724 215.5540 9.164625 5.118530 
13.00117 
1 1 1 8  15 8   o 232.5445 9.559645 503.5195       40.68705 527.0422       
55.58694 476.3734       59.71494 235.9263 12.92239 223.1660 14.70232 12.76028 
19.57413 
1 1 1 8  15 11  o 68.46706 9.847732 47.15586       11.98521 50.12786       
13.47018 35.86198       26.25857 69.96867 10.87157 53.56620 19.97377 16.40246 
22.74076 
1 1 1 8  15 14  o 40.40752 12.93521 28.60099       10.81952 35.23473       
11.42379 -29.17437      33.71337 45.70967 13.02403 23.50980 12.05314 22.19987 
17.74552 
1 1 1 8  16 -14 o 26.86664 12.13495 16.58644       12.70485 3.484223       
21.00302 24.14727       15.95491 23.03377 11.54945 28.40947 13.11842 -5.375696 
17.47807 
1 1 1 8  16 -11 f 42.98204 11.86633 20.26432       9.641616 19.36072       
12.76975 21.46251       14.70467 41.36636 14.08751 43.01288 15.09548 -1.646515 
20.64780 
1 1 1 8  16 -8  o 83.00887 7.205993 64.23457       10.83917 73.91108       
15.06068 53.83665       15.61200 88.53989 9.439421 74.74403 11.80420 13.79585 
15.11429 
1 1 1 8  16 -5  o 181.8328 8.235042 304.5646       27.40605 221.0261       
59.15771 327.3930       30.92476 150.4970 22.13862 188.4094 8.967996 -37.91245 
23.88605 
1 1 1 8  16 -2  o 75.07945 7.480171 52.22562       10.14192 59.06865       
14.48218 45.63974       14.20746 79.51375 10.18551 69.49495 11.57736 10.01880 
15.42011 
1 1 1 8  16 1   o 275.1682 7.158467 694.3453       36.05177 680.0156       
51.56710 708.0455       50.42199 272.0059 10.35824 277.6046 9.923959 -5.598694 
14.34497 
1 1 1 8  16 4   o 227.5985 6.660992 475.5897       27.74704 491.8372       
39.77799 460.1920       38.72374 231.0804 9.405273 223.5135 9.465972 7.566879 
13.34405 
1 1 1 8  16 7   o 26.75895 9.973630 5.099133       6.545862 -1.913995      
9.850886 10.64428       8.759432 25.47204 11.13589 34.75595 11.66841 -9.283909 
16.12947 
1 1 1 8  16 10  o 82.66186 6.793016 64.58830       10.18632 64.95673       
15.14984 64.28432       13.76131 81.20295 10.43506 81.29929 9.423077 
-0.9633636E-01 14.06005 
1 1 1 8  16 13  o 37.16209 13.05060 20.12642       10.99148 22.06957       
11.76379 6.768346       30.84367 38.31004 13.49739 31.37405 15.42340 6.935987 
20.49538 
1 1 1 8  17 -15 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  17 -12 o 41.19506 12.20750 20.78168       9.860044 14.98686       
13.80362 26.81874       14.08918 35.08205 14.08474 43.99869 14.79833 -8.916634 
20.42964 
1 1 1 8  17 -9  o 72.20106 11.52265 51.40059       14.71474 26.08621       
45.98254 54.28865       15.53146 58.81152 24.84958 74.09406 11.85253 -15.28254 
27.53151 
1 1 1 8  17 -6  o 202.4932 6.779108 377.5613       25.12415 401.8550       
36.19946 354.9828       34.89809 208.2889 9.495710 195.7029 9.743076 12.58603 
13.60500 
1 1 1 8  17 -3  o 52.42975 10.04727 26.18968       9.290323 28.80598       
13.26738 23.67263       13.01330 54.65314 13.37291 49.75077 13.80524 4.902370 
19.22028 
1 1 1 8  17 0   o 176.3203 6.415711 285.1870       20.70406 311.6702       
29.78865 260.4386       28.79648 184.1264 8.839472 168.0055 9.402738 16.12090 
12.90534 
1 1 1 8  17 3   o 100.7170 6.597529 93.53975       12.09444 105.4936       
17.42318 82.42314       16.80198 106.6570 9.009748 94.03482 9.911858 12.62221 
13.39479 
1 1 1 8  17 6   o 43.59023 10.10983 18.32154       7.909181 21.95795       
11.80198 15.35697       10.65612 47.68208 13.11413 40.70887 12.81632 6.973209 
18.33681 
1 1 1 8  17 9   o 40.60887 12.73407 16.17973       10.53149 8.517093       
12.11190 39.92876       21.32289 34.60570 13.40663 61.07102 17.91208 -26.46532 
22.37365 
1 1 1 8  17 12  o 25.25675 11.22664 1.573419       10.40855 1.573419       
10.40855 0.000000       0.000000 25.25675 11.22664 ?        ?        0.000000 
11.22664 
1 1 1 8  17 15  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  18 -13 o 43.19546 13.57396 32.59684       11.95943 53.32727       
18.65790 18.13957       15.58123 45.80410 16.88402 29.78555 13.44732 16.01856 
21.58473 
1 1 1 8  18 -10 o 60.16306 13.37282 39.89369       14.34347 69.06214       
52.18253 37.50977       14.91809 61.17183 26.18026 57.63224 14.22836 3.539585 
29.79685 
1 1 1 8  18 -7  o 105.5263 6.985929 103.4275       13.41620 88.77203       
18.65562 119.1259       19.30795 96.73961 10.71655 112.6269 9.454145 -15.88726 
14.29074 
1 1 1 8  18 -4  f 147.7091 7.986596 201.5214       21.51100 190.7028       
29.77525 213.3323       31.11098 142.9683 11.47579 151.3008 11.31671 -8.332520 
16.11713 
1 1 1 8  18 -1  o 89.90437 7.130552 74.71640       11.63682 88.84717       
17.03869 62.36322       15.93099 97.71922 9.653002 81.46584 10.96293 16.25339 
14.60706 
1 1 1 8  18 2   o 28.01099 11.23686 3.442416       8.778223 -9.434539      
11.27783 23.23536       13.98215 23.71080 10.97700 49.51305 14.49978 -25.80225 
18.18621 
1 1 1 8  18 5   o 100.9442 10.12278 95.32310       18.45011 107.2804       
29.73981 87.84155       23.52435 105.5970 15.87941 95.95581 13.79119 9.641197 
21.03218 
1 1 1 8  18 8   o 41.09107 10.44383 16.61128       7.871091 9.730753       
11.85719 22.03197       10.52442 35.64513 13.39620 47.05461 12.13990 -11.40948 
18.07859 
1 1 1 8  18 11  o 23.81379 9.677654 3.632702       6.603722 6.211084       
11.67809 2.420645       8.006817 29.98883 12.58899 24.28791 10.32124 5.700920 
16.27915 
1 1 1 8  18 14  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  19 -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 8  19 -11 o 16.94597 8.112988 -8.098459      7.163257 -5.481376      
9.276158 -11.96455      11.27446 21.04806 9.815727 20.89141 10.04791 0.1566563 
14.04667 
1 1 1 8  19 -8  o 154.7791 6.868125 223.8707       19.45624 260.9860       
28.10199 189.7009       26.96385 165.4528 9.318076 140.1563 10.58956 25.29652 
14.10551 
1 1 1 8  19 -5  o 60.10793 11.44442 34.75684       12.13037 29.13918       
13.37557 60.78364       28.79024 54.65413 13.46035 77.80260 20.08183 -23.14846 
24.17563 
1 1 1 8  19 -2  o 290.4552 7.435346 775.8715       39.52654 763.5629       
56.99533 787.2764       54.86352 287.3443 10.83748 291.9281 10.26832 -4.583862 
14.92948 
1 1 1 8  19 1   o 156.4207 6.527601 224.7113       18.68772 227.0439       
26.74110 222.4847       26.12648 156.6597 9.369360 155.0951 9.245968 1.564590 
13.16331 
1 1 1 8  19 4   o 198.5589 6.566777 362.6148       23.86437 353.6850       
34.33888 370.9567       33.18912 195.5419 9.594846 200.3775 9.049788 -4.835617 
13.18938 
1 1 1 8  19 7   o 81.58188 7.517210 62.36780       11.09803 52.43226       
16.41806 70.72733       15.05972 73.13171 12.72850 86.28273 9.704828 -13.15102 
16.00620 
1 1 1 8  19 10  o 28.64096 10.41345 7.548456       7.062657 2.095886       
11.85946 10.54497       8.791689 28.38683 12.31676 32.65673 11.65089 -4.269907 
16.95423 
1 1 1 8  19 13  o 21.79824 10.47361 2.867058       12.17870 -4.945826      
13.23008 46.24533       31.17403 20.05639 9.905536 27.94948 14.02204 -7.893093 
17.16791 
1 1 1 8  20 -12 o 22.70900 10.23874 2.583846       8.997701 15.21515       
12.58185 -10.63772      12.87247 30.91448 13.02693 20.55218 10.07502 10.36230 
16.46836 
1 1 1 8  20 -9  o 96.01610 7.533056 88.82397       13.13180 106.3633       
18.34411 70.38851       18.80689 103.3766 9.813025 81.49915 13.04849 21.87748 
16.32662 
1 1 1 8  20 -6  o 59.78906 9.962387 34.36159       10.51806 34.17073       
13.81197 34.62505       16.22797 58.75479 13.16986 58.75653 15.02984 
-0.1739502E-02 19.98353 
1 1 1 8  20 -3  o 165.5595 6.659484 252.1744       20.17916 253.9743       
29.03635 250.4931       28.06376 165.3987 9.633549 164.3210 9.370172 1.077667 
13.43895 
1 1 1 8  20 0   o 200.0029 6.740776 367.6661       24.67485 370.0927       
35.65318 365.4354       34.18418 200.1881 9.730868 198.9873 9.386233 1.200821 
13.52003 
1 1 1 8  20 3   o 211.8373 6.832593 412.9709       26.49088 410.9554       
38.30496 414.8185       36.67567 210.6644 9.934720 211.7677 9.462588 -1.103333 
13.72003 
1 1 1 8  20 6   o 133.6312 6.562826 165.1984       16.05119 169.9043       
23.55008 161.1157       21.93546 134.3649 9.640385 130.9861 9.208377 3.378784 
13.33159 
1 1 1 8  20 9   f 94.53239 7.213024 85.75888       12.38557 77.01881       
18.61346 92.70366       16.59200 86.04990 12.15721 96.71109 9.496244 -10.66119 
15.42648 
1 1 1 8  20 12  o 36.10842 11.83170 18.87086       9.020933 23.54445       
15.27217 16.36646       11.17964 34.80324 14.48672 32.16545 12.75424 2.637794 
19.30118 
1 1 1 8  21 -10 o 25.04534 10.54778 2.880869       8.241120 8.974926       
10.74945 -5.807864      12.83545 31.69051 12.52525 25.07099 11.64308 6.619520 
17.10097 
1 1 1 8  21 -7  o 127.3350 8.023749 153.7706       18.60402 175.8712       
25.22781 127.4241       27.54473 134.7107 10.31048 112.1879 13.69936 22.52277 
17.14580 
1 1 1 8  21 -4  f 101.7539 7.334826 96.19575       13.56835 102.8878       
19.63443 90.07886       18.77173 104.4823 10.40600 97.62178 10.68052 6.860550 
14.91168 
1 1 1 8  21 -1  o 159.0073 6.790715 232.6911       19.76246 237.2084       
28.66921 228.6011       27.27925 159.7517 9.853416 156.8910 9.545432 2.860687 
13.71879 
1 1 1 8  21 2   o 170.8505 6.680851 268.7271       20.89087 281.6277       
30.28855 257.0211       28.85206 174.1128 9.541051 166.3159 9.517915 7.796844 
13.47673 
1 1 1 8  21 5   o 181.9262 8.859240 308.8485       29.49852 287.4262       
39.76340 335.0676       43.99055 173.3889 12.61660 187.0737 12.92738 -13.68488 
18.06366 
1 1 1 8  21 8   o 86.65844 10.95887 75.15979       16.99288 69.52678       
32.75732 77.23376       19.87645 73.57494 22.35298 86.45867 12.96030 -12.88373 
25.83845 
1 1 1 8  21 11  o 46.82008 10.81493 26.05803       9.080787 11.47685       
15.37496 33.86927       11.25324 31.93932 13.93905 52.16022 12.03286 -20.22090 
18.41432 
1 1 1 8  22 -11 o 24.04092 10.58766 4.069513       9.050489 7.085746       
11.82287 -0.1998630     14.06606 26.97004 11.97773 24.83436 11.73933 2.135681 
16.77134 
1 1 1 8  22 -8  o 142.4721 7.326457 193.2272       19.03969 198.0770       
26.88375 188.3466       26.96883 141.4719 10.45682 137.6017 10.79515 3.870209 
15.02932 
1 1 1 8  22 -5  o 92.93763 6.460621 80.56393       10.92110 81.28605       
13.30024 79.06932       19.13449 92.92766 7.894733 90.09321 11.89510 2.834450 
14.27656 
1 1 1 8  22 -2  o 99.76488 7.332166 92.45193       13.29428 104.3537       
19.14408 81.36675       18.47563 105.3724 10.04833 92.64241 11.11845 12.72996 
14.98628 
1 1 1 8  22 1   o 154.4919 6.751257 220.0679       19.08968 240.6681       
27.74359 201.5452       26.30740 160.7120 9.473949 146.9168 9.840466 13.79523 
13.65981 
1 1 1 8  22 4   o 152.3394 6.752317 214.9781       18.82667 210.7702       
27.24737 218.8224       26.04329 149.4505 10.01936 152.5763 9.371463 -3.125793 
13.71904 
1 1 1 8  22 7   o 41.82071 11.71003 17.78247       9.318830 9.622835       
14.04873 24.19350       12.45276 36.34241 14.33321 48.17815 13.55302 -11.83574 
19.72626 
1 1 1 8  22 10  o 38.92139 11.20342 17.41986       8.411966 10.66585       
14.35295 20.95358       10.38189 33.23286 13.95392 41.66920 12.56717 -8.436344 
18.77886 
1 1 1 8  23 -9  o 72.24759 13.17196 59.48384       16.77560 79.45317       
64.81969 58.05029       17.36731 53.87590 25.38555 70.50764 13.95220 -16.63174 
28.96705 
1 1 1 8  23 -6  o 93.36796 7.770613 82.59087       13.15828 83.35712       
18.21242 81.75410       19.03186 92.27256 11.00104 90.99317 11.69880 1.279388 
16.05879 
1 1 1 8  23 -3  o 78.64890 11.59644 59.95623       16.19178 65.12639       
43.35297 59.11811       17.45490 76.75339 25.95776 77.66402 12.72023 
-0.9106293     28.90692 
1 1 1 8  23 0   o 80.64936 16.34425 65.14749       23.29912 3.816806       
41.89709 92.60550       28.03364 53.29830 23.13796 96.49014 16.46491 -43.19183 
28.39821 
1 1 1 8  23 3   o 31.95916 11.92105 7.702651       9.355220 9.302711       
13.65816 6.288489       12.84025 36.81690 14.24413 33.99036 13.60627 2.826534 
19.69837 
1 1 1 8  23 6   o 70.29949 9.296112 47.79443       11.66746 55.64537       
17.11199 40.97370       15.94980 74.15407 13.08672 62.89645 14.19266 11.25762 
19.30528 
1 1 1 8  23 9   o 24.94949 10.66565 2.264633       8.642851 26.52219       
14.55335 -10.95197      10.74235 46.22535 15.02231 20.79158 9.949110 25.43376 
18.01818 
1 1 1 8  24 -10 o 27.18398 12.52118 5.101793       14.40366 0.000000       
0.000000 5.101793       14.40366 ?        ?        27.18398 12.52118 0.000000 
12.52118 
1 1 1 8  24 -7  o 38.75099 11.89444 15.42889       9.244171 23.97333       
12.13281 3.604470       14.27282 47.34218 13.39884 32.20971 13.73607 15.13247 
19.18876 
1 1 1 8  24 -4  o 70.15849 19.81510 53.37172       26.56363 114.9997       
50.17107 29.36613       31.31269 97.46743 27.12834 56.48730 21.64256 40.98013 
34.70370 
1 1 1 8  24 -1  o 75.01672 8.776022 53.34246       11.82163 61.10124       
17.10819 46.25274       16.35393 79.17873 12.19718 68.19562 13.57982 10.98312 
18.25330 
1 1 1 8  24 2   o 113.1105 7.441465 119.6023       15.31928 110.4792       
22.21959 127.8678       21.14947 107.1301 11.51288 115.9818 10.06299 -8.851662 
15.29085 
1 1 1 8  24 5   o 62.62487 10.06929 38.25931       11.15019 52.26585       
16.26364 25.83671       15.31646 72.22046 12.77129 50.17886 15.29372 22.04160 
19.92495 
1 1 1 8  24 8   o 32.66015 12.05064 10.36016       9.508430 11.36794       
15.06395 9.692732       12.25919 35.93222 14.61109 33.46704 13.32881 2.465179 
19.77729 
1 1 1 8  25 -8  o 24.26039 10.57511 1.388955       8.825801 -0.3269197E-01 
11.35844 3.555236       14.02104 25.87330 11.59792 29.72501 13.12999 -3.851706 
17.51880 
1 1 1 8  25 -5  o 21.98903 9.613568 -0.9790582     7.342309 0.4827471      
8.811120 -4.300483      13.28154 25.08184 10.74681 27.75590 12.48381 -2.674059 
16.47238 
1 1 1 8  25 -2  o 146.6266 9.300935 203.0824       24.83097 137.3762       
37.78543 253.0267       32.94309 115.2042 18.55017 162.6626 11.13236 -47.45840 
21.63419 
1 1 1 8  25 1   o 28.30464 11.57494 3.218456       9.521624 -12.05200      
13.41836 18.70590       13.51336 25.07342 11.73010 44.24059 14.48042 -19.16717 
18.63539 
1 1 1 8  25 4   o 62.33389 10.41671 38.01874       11.46464 50.96259       
16.48112 25.88290       15.95842 71.19803 13.13146 50.33005 15.65791 20.86798 
20.43540 
1 1 1 8  25 7   o 28.49437 11.73564 4.797306       9.874887 9.086458       
15.19985 1.664866       12.98957 35.03190 14.50627 29.28034 12.79449 5.751566 
19.34246 
1 1 1 8  26 -6  f 22.45994 9.855422 -0.4835475     7.779094 -6.819864      
9.289178 14.39308       14.23348 20.99518 9.801632 38.21401 14.60342 -17.21883 
17.58783 
1 1 1 8  26 -3  o 64.70505 10.48831 41.07743       11.99569 48.67593       
16.37506 32.27717       17.62246 69.22758 13.40834 55.34322 16.29855 13.88435 
21.10513 
1 1 1 8  26 0   o 129.4978 7.507276 157.0591       17.71682 154.2212       
25.56503 159.6815       24.57502 126.5993 11.14703 129.1956 10.48333 -2.596359 
15.30217 
1 1 1 8  26 3   o 99.34114 10.01075 95.21056       17.95331 90.43685       
23.69052 101.6507       27.51651 94.48159 14.13418 99.21607 15.67371 -4.734482 
21.10546 
1 1 1 8  26 6   o 35.24557 14.96801 7.528154       16.81932 32.05302       
43.50420 3.218211       18.23743 51.26442 22.85863 34.06638 15.01483 17.19803 
27.34889 
1 1 1 8  27 -4  o 37.37276 15.37555 9.789561       16.92757 4.208423       
24.18813 15.14672       23.69779 38.95547 17.22442 43.29417 18.03543 -4.338699 
24.93908 
1 1 1 8  27 -1  o 78.94032 9.265491 60.22414       13.13219 70.97697       
18.75715 49.88622       18.39170 84.03146 12.58312 68.90855 15.00779 15.12291 
19.58491 
1 1 1 8  27 2   o 84.35358 8.981704 68.69556       13.65333 50.73558       
19.25932 86.84103       19.35852 68.82094 15.64457 93.44450 11.56612 -24.62357 
19.45579 
1 1 1 8  27 5   o 46.55392 17.31261 25.43839       19.70172 -7.353343      
43.65903 33.82360       22.07746 42.43941 20.23856 51.70687 18.46116 -9.267460 
27.39368 
1 1 1 8  28 -2  o 85.20703 20.73852 90.71440       32.03619 55.70088       
63.88485 102.4772       37.02850 61.40303 27.51629 88.05541 22.79717 -26.65238 
35.73314 
1 1 1 8  28 1   o 80.75056 19.50407 77.92755       28.50147 51.84544       
57.73523 86.33183       32.77327 61.78223 26.98597 82.97328 21.43064 -21.19105 
34.46034 
1 1 1 8  28 4   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 9  1  -19 o ?        ?        34.80310       35.23262 0.000000       
0.000000 34.80310       35.23262 ?        ?        ?        ?        0.000000 
?        
1 1 1 9  1  -16 o 21.05866 10.40304 6.490653       14.62276 0.000000       
0.000000 6.490653       14.62276 ?        ?        21.05866 10.40304 0.000000 
10.40304 
1 1 1 9  1  -13 o 34.16919 14.88858 2.004776       17.47890 -7.187534      
33.80545 5.358852       20.42025 41.28703 19.07552 37.77720 16.27645 3.509827 
25.07585 
1 1 1 9  1  -10 o 132.7588 8.209509 162.6317       19.84964 160.7603       
40.80837 163.2116       22.71828 130.0904 17.59051 132.8258 9.405945 -2.735367 
19.94737 
1 1 1 9  1  -7  f 37.28661 13.48321 10.52476       11.81706 17.12282       
19.27046 6.548323       14.95999 47.54544 17.21420 37.13232 14.74434 10.41312 
22.66549 
1 1 1 9  1  -4  o 770.0388 17.16907 5467.791       241.9734 5261.599       
296.5498 5878.560       418.5630 753.7587 21.49596 792.9778 28.83975 -39.21912 
35.96954 
1 1 1 9  1  -1  o 138.4795 6.575957 175.5612       16.66683 152.3410       
21.27006 212.4970       26.82622 128.6522 9.091771 152.0071 9.692966 -23.35490 
13.28962 
1 1 1 9  1  2   o 369.9810 7.344319 1253.446       49.73240 1194.375       
65.51473 1333.772       76.39725 361.0661 9.913885 381.5081 10.94122 -20.44202 
14.76466 
1 1 1 9  1  5   o 455.8486 9.780754 1905.726       81.60210 1860.480       
95.02517 2032.804       159.2522 450.2146 11.53216 469.4875 18.53331 -19.27286 
21.82829 
1 1 1 9  1  8   o 587.0170 11.82844 3164.182       127.0827 3144.031       
147.1694 3223.260       251.9855 584.7950 13.75008 589.5694 23.35244 -4.774414 
27.09984 
1 1 1 9  1  11  f 62.66195 10.87046 37.52929       12.01495 35.15234       
14.18336 43.56945       22.60963 60.11619 13.24795 66.37360 18.10868 -6.257404 
22.43730 
1 1 1 9  1  14  o 23.33357 10.68216 -3.857275      10.26665 0.9446641      
11.01538 -35.62150      28.33088 26.66977 11.71455 29.61568 14.60195 -2.945915 
18.72025 
1 1 1 9  1  17  o 18.96939 9.664422 38.49414       18.76376 38.49414       
18.76376 0.000000       0.000000 18.96939 9.664422 ?        ?        0.000000 
9.664422 
1 1 1 9  2  -17 o 15.51694 7.974917 -1.203302      16.29725 0.000000       
0.000000 -1.203302      16.29725 ?        ?        15.51694 7.974917 0.000000 
7.974917 
1 1 1 9  2  -14 o 121.6809 15.01004 174.8534       32.71959 144.8995       
57.44163 189.2402       39.80911 74.52212 29.10522 119.5714 18.81201 -45.04932 
34.65553 
1 1 1 9  2  -11 o 72.98978 9.394561 50.22050       12.25877 102.5204       
34.59266 42.70933       13.10953 101.4095 19.34380 66.81819 11.10985 34.59127 
22.30720 
1 1 1 9  2  -8  o 774.0924 21.52961 5550.758       305.0264 5360.450       
434.4904 5735.699       428.3206 755.5587 31.41981 782.4924 29.90752 -26.93372 
43.37815 
1 1 1 9  2  -5  o 437.3326 10.81144 1753.946       86.53739 1603.650       
105.8869 2056.236       150.1693 417.8946 13.84418 472.7390 17.35606 -54.84439 
22.20122 
1 1 1 9  2  -2  o 233.5441 7.819223 499.6430       33.42265 460.8004       
42.43215 563.1332       54.24931 224.1968 10.34087 247.7694 11.96295 -23.57253 
15.81283 
1 1 1 9  2  1   o 175.3899 6.199047 281.6388       19.89931 327.7050       
35.20395 260.0088       24.12288 188.8385 10.22382 168.4968 7.822201 20.34166 
12.87297 
1 1 1 9  2  4   f 828.1727 15.59975 6313.495       236.4541 6417.477       
334.4718 6209.607       334.3215 832.5807 21.94951 818.8303 22.30807 13.75049 
31.29586 
1 1 1 9  2  7   o 288.3525 7.830626 761.6883       41.32650 715.0690       
49.88549 863.6761       73.78458 279.3087 9.758461 306.7618 13.14183 -27.45313 
16.36873 
1 1 1 9  2  10  o 128.4014 8.005775 152.1620       18.72032 145.5604       
23.01154 165.0810       32.19101 125.2510 10.12479 132.7865 13.43027 -7.535507 
16.81914 
1 1 1 9  2  13  o 43.03544 14.06003 19.32137       12.74231 24.99064       
14.36322 -1.629610      27.61154 48.09981 14.83679 39.39497 17.83280 8.704845 
23.19782 
1 1 1 9  2  16  o 24.81710 11.96721 25.59535       16.24229 23.79284       
17.38132 38.01170       45.61843 23.89508 11.71246 21.81780 11.30393 2.077282 
16.27761 
1 1 1 9  2  19  o ?        ?        -74.49146      43.25625 -74.49146      
43.25625 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 9  3  -18 o 10.59592 5.441290 7.160959       7.196959 0.000000       
0.000000 7.160959       7.196959 ?        ?        10.59592 5.441290 0.000000 
5.441290 
1 1 1 9  3  -15 o 21.43757 9.961486 -0.9704662     9.417515 0.000000       
0.000000 -0.9704662     9.417515 ?        ?        21.43757 9.961486 0.000000 
9.961486 
1 1 1 9  3  -12 o 74.87397 9.200947 53.89997       12.34341 12.95781       
37.67089 58.82439       13.06466 51.38843 22.12411 78.21871 9.308783 -26.83028 
24.00270 
1 1 1 9  3  -9  o 369.2807 12.64916 1257.188       85.49225 1221.707       
125.2345 1288.153       116.9943 361.9010 18.97323 372.6519 17.15350 -10.75095 
25.57784 
1 1 1 9  3  -6  o 509.7267 14.90788 2385.011       139.0790 2440.742       
198.7225 2331.506       194.7137 514.8561 21.08884 503.1951 21.14227 11.66104 
29.86193 
1 1 1 9  3  -3  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 9  3  0   o 396.4573 9.658037 1440.632       70.07993 1536.334       
122.5921 1394.177       85.41161 408.8122 16.38438 389.8489 11.97050 18.96332 
20.29140 
1 1 1 9  3  3   o 684.6083 13.09873 4306.234       164.1269 4364.791       
232.2338 4247.802       231.9873 687.9006 18.44554 678.5508 18.67985 9.349792 
26.25214 
1 1 1 9  3  6   o 434.6629 8.929003 1730.867       71.03362 1782.864       
100.2356 1678.409       100.6792 440.9157 12.42105 427.7716 12.85937 13.14404 
17.87864 
1 1 1 9  3  9   o 51.10325 9.195992 24.72088       8.284851 15.59476       
9.349720 58.07848       17.87528 40.75230 11.83491 78.35525 12.91456 -37.60295 
17.51716 
1 1 1 9  3  12  o 71.49747 12.00881 50.81005       15.15732 59.50066       
18.14848 30.76825       27.56026 76.80470 13.39779 55.43900 20.50410 21.36570 
24.49324 
1 1 1 9  3  15  o 24.10706 11.21035 1.251870       11.96288 2.108247       
12.96654 -3.646343      31.01061 24.95378 11.62643 28.47492 14.24181 -3.521139 
18.38486 
1 1 1 9  3  18  o 9.937101 5.173626 -0.9856843     17.33367 -0.9856843     
17.33367 0.000000       0.000000 9.937101 5.173626 ?        ?        0.000000 
5.173626 
1 1 1 9  4  -16 o 21.58276 10.10607 10.49237       9.998187 0.000000       
0.000000 10.49237       9.998187 ?        ?        21.58276 10.10607 0.000000 
10.10607 
1 1 1 9  4  -13 o 101.9730 8.547483 101.0093       15.80546 93.57769       
47.54398 101.9326       16.75861 76.79122 27.12607 102.0783 9.064382 -25.28712 
28.60047 
1 1 1 9  4  -10 o 216.1475 10.95117 433.2979       43.18162 456.8212       
66.00346 415.6951       57.09639 220.1311 16.50247 210.5061 14.91615 9.624924 
22.24462 
1 1 1 9  4  -7  f 861.5718 23.47431 6868.814       370.1627 6921.039       
526.6210 6817.813       520.4124 859.9587 33.45894 853.6053 33.31058 6.353394 
47.21330 
1 1 1 9  4  -4  o 238.8413 9.552020 522.7439       41.75544 491.0106       
59.63170 553.2707       58.48714 230.8575 14.18182 245.2239 13.07858 -14.36633 
19.29179 
1 1 1 9  4  -1  o 241.4825 9.062063 534.5845       40.05171 518.8779       
57.34972 549.5385       55.95923 237.3038 13.25739 244.3194 12.55671 -7.015640 
18.26005 
1 1 1 9  4  2   o 303.4791 9.757654 844.5330       54.19791 843.8356       
76.48897 845.2360       76.80685 303.0477 13.79048 303.2950 13.83650 
-0.2472839     19.53526 
1 1 1 9  4  5   o 241.8737 6.135987 535.6274       27.16323 539.4704       
38.37582 531.7689       38.45353 242.6830 8.639923 240.9423 8.719964 1.740662 
12.27542 
1 1 1 9  4  8   o 506.2776 20.37279 2376.590       188.7763 2376.590       
188.7763 0.000000       0.000000 506.2776 20.37279 ?        ?        0.000000 
20.37279 
1 1 1 9  4  11  o 368.0354 12.28534 1281.059       82.75327 1287.128       
112.8181 1273.990       121.7537 363.6167 16.95222 359.2302 18.58187 4.386536 
25.15281 
1 1 1 9  4  14  o 30.88264 13.12981 6.641671       12.96824 7.788183       
14.54084 2.184639       28.66970 32.38507 13.83897 36.19423 17.00052 -3.809162 
21.92111 
1 1 1 9  4  17  o 15.63940 8.046764 8.471520       17.25148 10.58516       
18.44215 -6.329721      48.80290 15.74052 8.109520 15.28176 7.958525 0.4587555 
11.36232 
1 1 1 9  5  -17 f 15.87212 8.021075 11.11893       11.25603 0.000000       
0.000000 11.11893       11.25603 ?        ?        15.87212 8.021075 0.000000 
8.021075 
1 1 1 9  5  -14 o 68.89642 9.595613 50.43705       11.77131 68.66125       
47.44603 49.24172       12.15122 50.74617 23.12888 67.54217 10.14298 -16.79600 
25.25520 
1 1 1 9  5  -11 o 217.0152 11.66774 447.7932       46.17296 457.4774       
72.36614 441.1437       59.96505 213.2190 18.73392 212.3578 15.53626 0.8611450 
24.33794 
1 1 1 9  5  -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 9  5  -5  o 665.8136 18.55146 4073.584       226.0680 4030.373       
321.5032 4115.845       317.9434 660.8407 26.58154 667.9311 26.00816 -7.090393 
37.18874 
1 1 1 9  5  -2  o 455.1107 10.91121 1899.259       90.88629 1828.982       
159.6469 1932.957       110.5494 445.6216 19.57429 458.9211 13.16164 -13.29959 
23.58774 
1 1 1 9  5  1   o 302.0601 10.01901 836.5326       55.38940 847.2505       
78.87728 826.1056       77.79872 303.7017 14.19046 299.8893 14.17435 3.812439 
20.05695 
1 1 1 9  5  4   o 370.7198 9.206860 1258.935       62.46916 1275.016       
76.64803 1227.120       107.8091 372.9894 11.22784 365.6299 16.11036 7.359467 
19.63691 
1 1 1 9  5  7   f 38.01731 8.050126 13.74984       5.426933 3.639244       
7.582448 24.36871       7.770698 26.74632 10.53593 50.85463 8.659025 -24.10830 
13.63762 
1 1 1 9  5  10  o 346.4697 9.135384 1108.540       57.92960 1111.819       
69.29084 1100.926       105.5808 346.3065 10.93218 341.5668 16.88888 4.739716 
20.11832 
1 1 1 9  5  13  o 66.38705 10.98109 45.07222       12.87605 60.61657       
14.29406 -21.81877      29.65194 77.61388 10.31826 34.65857 16.56975 42.95531 
19.51982 
1 1 1 9  5  16  o 21.32506 10.57715 14.11535       15.68022 14.36330       
17.01232 12.71548       40.42244 21.18770 10.58976 20.28849 10.51559 0.8992081 
14.92383 
1 1 1 9  6  -18 o ?        ?        -30.25756      37.14715 0.000000       
0.000000 -30.25756      37.14715 ?        ?        ?        ?        0.000000 
?        
1 1 1 9  6  -15 o 38.68123 12.04497 24.39848       9.441068 -37.19705      
53.06794 26.41171       9.594116 24.84779 12.83854 40.55533 12.04720 -15.70754 
17.60577 
1 1 1 9  6  -12 o 161.5774 12.72330 259.5478       37.32165 267.4091       
61.44846 254.9526       46.97958 151.7657 22.82922 155.7675 16.74147 -4.001831 
28.30990 
1 1 1 9  6  -9  o 336.5446 12.32269 1046.486       75.90258 1045.661       
111.7056 1047.194       103.4536 334.0074 18.34328 334.8355 16.93634 
-0.8281860     24.96629 
1 1 1 9  6  -6  o 419.5019 13.22517 1615.363       101.5415 1611.829       
146.2589 1618.651       141.0837 418.3518 19.10170 419.3343 18.38265 
-0.9824829     26.51031 
1 1 1 9  6  -3  o 518.7952 12.01033 2466.820       114.0406 2702.733       
201.3055 2355.328       138.3890 542.2658 20.28313 506.7244 14.92180 35.54141 
25.18066 
1 1 1 9  6  0   o 351.5857 10.79199 1133.080       69.44501 1072.699       
98.04363 1193.873       98.37737 341.7758 15.67363 360.6234 14.90503 -18.84763 
21.62921 
1 1 1 9  6  3   o 37.86706 7.905998 13.62428       5.302397 19.88046       
7.500602 7.374363       7.496843 45.76447 9.272555 30.48560 10.77126 15.27887 
14.21268 
1 1 1 9  6  6   o 394.3553 8.358074 1424.895       60.32568 1382.934       
85.16489 1467.151       85.46269 388.2556 11.98490 399.9282 11.67579 -11.67258 
16.73206 
1 1 1 9  6  9   o 111.0353 6.669789 113.5470       13.49159 114.2937       
15.56634 111.2925       27.04795 111.2849 7.689784 108.7625 13.90610 2.522408 
15.89064 
1 1 1 9  6  12  o 28.01846 12.02200 0.7936472      11.05410 -8.288764      
12.81923 27.13015       21.82934 25.48366 11.76440 51.47697 18.35946 -25.99331 
21.80530 
1 1 1 9  6  15  o 40.61278 12.66660 28.17740       10.43602 27.63259       
10.91930 33.92656       35.47119 39.08044 13.02751 28.33963 14.31172 10.74081 
19.35307 
1 1 1 9  6  18  o 8.887450 4.628189 20.39250       18.57901 22.29569       
19.88181 7.281626       52.18314 8.879483 4.623956 ?        ?        0.000000 
4.623956 
1 1 1 9  7  -16 o 29.67130 10.93956 19.74251       7.833269 0.000000       
0.000000 19.74251       7.833269 ?        ?        29.67130 10.93956 0.000000 
10.93956 
1 1 1 9  7  -13 o 112.9086 15.91272 146.0664       31.97162 91.35605       
54.43274 174.8822       39.50402 67.30944 27.61768 119.3551 18.69792 -52.04565 
33.35189 
1 1 1 9  7  -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 9  7  -7  o 388.2552 9.902091 1383.400       70.36435 1369.115       
85.49095 1413.401       123.8915 385.9750 12.10187 391.3044 17.29889 -5.329315 
21.11177 
1 1 1 9  7  -4  o 169.5552 6.962029 263.2293       21.60505 359.1849       
41.78564 228.2169       25.24078 197.6290 11.60318 157.6068 8.785166 40.02216 
14.55379 
1 1 1 9  7  -1  o 472.8626 9.759901 2048.087       84.46733 2073.345       
119.8077 2023.124       119.1051 475.5530 13.76504 469.7527 13.85328 5.800323 
19.52920 
1 1 1 9  7  2   f 531.5616 10.65301 2588.577       103.6416 2563.323       
146.7369 2613.717       146.4065 528.6655 15.16526 533.8510 14.98414 -5.185425 
21.31923 
1 1 1 9  7  5   o 563.4760 11.08667 2910.674       114.3365 2985.441       
161.8179 2836.131       161.5749 570.1880 15.50601 555.6994 15.88640 14.48859 
22.19942 
1 1 1 9  7  8   o 172.8795 5.659207 273.8839       17.90637 295.2191       
25.08853 251.7306       25.56506 179.3847 7.641548 165.3833 8.474381 14.00145 
11.41089 
1 1 1 9  7  11  o 118.4820 6.920078 131.0011       14.94098 127.4104       
16.88141 143.9820       32.09756 116.4761 7.966698 120.2238 14.90701 -3.747726 
16.90228 
1 1 1 9  7  14  o 52.57198 10.74330 31.96615       9.988023 32.05681       
10.56390 31.20196       30.66991 51.90930 11.42853 40.04258 18.37982 11.86672 
21.64322 
1 1 1 9  7  17  o 12.67434 6.466311 -0.4781227     8.645343 -3.000425      
8.804372 67.45718       45.69278 12.34504 6.316663 13.73750 7.154339 -1.392465 
9.543837 
1 1 1 9  8  -17 o 12.40090 6.458073 5.611494       34.04554 0.000000       
0.000000 5.611494       34.04554 ?        ?        12.40090 6.458073 0.000000 
6.458073 
1 1 1 9  8  -14 o 40.16496 17.84427 36.93041       26.26364 51.97434       
50.86720 31.46219       30.66760 38.21575 18.97113 37.50984 17.60707 0.7059097 
25.88267 
1 1 1 9  8  -11 o 42.93643 17.23873 11.81934       20.67868 -5.740811      
34.93399 21.29095       25.65641 45.03747 20.25242 50.55007 19.53234 -5.512600 
28.13668 
1 1 1 9  8  -8  o 247.4152 8.233548 562.1097       37.28395 557.4977       
44.70556 572.6459       67.57019 246.2077 9.920911 248.3176 14.93704 -2.109879 
17.93152 
1 1 1 9  8  -5  o 980.7943 21.00395 8868.123       377.0399 9398.052       
660.2814 8611.721       459.2840 1002.583 35.98323 964.6240 26.01447 37.95941 
44.40208 
1 1 1 9  8  -2  o 451.2692 10.82242 1865.614       89.38578 2000.593       
158.7367 1802.940       108.1650 466.8156 18.57905 443.5002 13.32553 23.31543 
22.86375 
1 1 1 9  8  1   o 375.6659 8.082364 1292.213       55.57105 1314.391       
78.85725 1270.333       78.32413 378.7683 11.37521 372.3616 11.49271 6.406708 
16.17027 
1 1 1 9  8  4   o 213.9383 6.009576 419.0383       23.53102 427.1757       
33.32987 410.9515       33.22614 215.9578 8.432500 211.8139 8.570714 4.143921 
12.02349 
1 1 1 9  8  7   o 369.6439 8.047649 1253.034       54.44537 1246.925       
76.88584 1259.180       77.10942 368.3499 11.40453 370.1587 11.38180 -1.808807 
16.11238 
1 1 1 9  8  10  o 176.8062 6.961287 289.0828       22.52658 274.1837       
26.22474 331.0181       43.99673 171.8004 8.340243 186.4074 12.97674 -14.60706 
15.42581 
1 1 1 9  8  13  f 33.89281 13.47399 10.00030       12.50689 12.33498       
14.39837 2.824235       25.24310 36.36920 14.45747 37.14701 16.90736 
-0.7778130     22.24584 
1 1 1 9  8  16  o 16.17059 7.923066 -1.138059      7.930044 -1.236031      
8.117308 0.9121330      37.13290 16.22565 7.963433 19.00624 9.856882 -2.780588 
12.67179 
1 1 1 9  9  -15 o 20.73993 10.65338 -35.40891      27.94121 0.000000       
0.000000 -35.40891      27.94121 ?        ?        20.73993 10.65338 0.000000 
10.65338 
1 1 1 9  9  -12 o 90.16741 17.39375 90.47204       27.66443 127.0929       
47.80455 72.03286       33.92155 95.87978 26.40313 75.00797 22.73746 20.87181 
34.84418 
1 1 1 9  9  -9  o 152.6464 7.906870 215.5497       22.01446 236.3068       
25.99261 162.8755       41.40616 159.6143 8.933397 129.6266 17.93302 29.98770 
20.03494 
1 1 1 9  9  -6  o 51.25607 11.96542 25.10198       11.02072 20.76090       
24.97017 26.15218       12.28165 53.15263 19.54148 52.31413 12.90675 0.8385048 
23.41908 
1 1 1 9  9  -3  o 593.8163 13.28865 3233.767       144.4247 3580.422       
255.7801 3071.516       174.9892 623.6108 22.41015 578.3904 16.53034 45.22040 
27.84721 
1 1 1 9  9  0   o 773.7481 14.77014 5489.763       209.1668 5497.292       
296.1985 5482.274       295.4160 773.4943 20.92268 772.4411 20.89586 1.053223 
29.57018 
1 1 1 9  9  3   o 351.8245 10.91754 1134.373       70.30067 1155.176       
98.87206 1113.102       99.97747 354.7948 15.22608 348.2438 15.68593 6.550964 
21.86051 
1 1 1 9  9  6   o 461.1551 9.465528 1950.729       79.89143 1964.023       
113.0474 1937.465       112.9198 462.1833 13.36405 459.0354 13.44050 3.147858 
18.95375 
1 1 1 9  9  9   o 133.3362 6.759774 164.0878       16.44244 159.0226       
19.09942 178.5889       32.31635 131.0323 8.002400 137.6066 12.98493 -6.574326 
15.25276 
1 1 1 9  9  12  o 138.9009 7.236779 182.9820       18.33385 173.8458       
20.61982 217.4688       40.06165 134.5535 8.415294 142.9000 15.56946 -8.346481 
17.69818 
1 1 1 9  9  15  o 15.94250 7.762622 -5.614379      7.273877 -6.852808      
7.438697 21.40662       34.74657 15.67332 7.678198 25.13757 12.83667 -9.464251 
14.95777 
1 1 1 9  10 -16 o 16.32922 8.483999 -20.74738      32.38664 0.000000       
0.000000 -20.74738      32.38664 ?        ?        16.32922 8.483999 0.000000 
8.483999 
1 1 1 9  10 -13 o 39.68530 17.50837 17.86253       24.85717 30.60166       
45.53121 12.45353       29.66865 44.28742 20.98985 38.80607 17.90856 5.481346 
27.59149 
1 1 1 9  10 -10 o 63.85815 12.37741 40.06079       13.94390 40.06079       
13.94390 0.000000       0.000000 63.85815 12.37741 ?        ?        0.000000 
12.37741 
1 1 1 9  10 -7  o 352.3072 7.971323 1139.190       51.39967 1160.045       
73.33425 1119.053       72.06264 354.9948 11.28694 348.6653 11.29258 6.329559 
15.96613 
1 1 1 9  10 -4  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 9  10 -1  o 576.3708 15.94282 3048.882       168.1805 3116.604       
237.7406 2981.043       237.9457 581.9291 22.32158 569.0561 22.84622 12.87305 
31.94061 
1 1 1 9  10 2   o 200.5976 6.084006 368.4094       22.33695 344.1975       
31.65456 392.4223       31.52426 193.8425 8.922345 206.9903 8.321212 -13.14783 
12.20044 
1 1 1 9  10 5   o 537.0927 15.15123 2653.562       148.9379 2627.841       
209.5768 2679.807       211.6994 533.0925 21.47989 538.3360 21.48611 -5.243469 
30.38155 
1 1 1 9  10 8   o 177.5274 7.900608 289.9893       25.67049 283.8385       
37.37450 295.4824       35.31970 174.6772 11.75887 178.4481 10.86602 -3.770859 
16.01066 
1 1 1 9  10 11  o 222.6544 7.629880 464.7538       31.09263 447.0491       
36.35062 513.0201       60.01922 217.2466 9.142193 226.5737 14.55040 -9.327087 
17.18412 
1 1 1 9  10 14  o 35.42094 14.77572 25.17744       15.93648 20.76996       
18.24366 39.37196       32.73988 32.42840 14.60395 33.99924 16.53526 -1.570839 
22.06105 
1 1 1 9  10 17  o 11.26247 5.818841 10.37247       10.86368 9.989436       
11.23060 15.94856       42.85011 11.20253 5.795615 10.80927 5.621617 0.3932600 
8.074140 
1 1 1 9  11 -17 o 10.22499 5.316162 44.50391       40.01500 0.000000       
0.000000 44.50391       40.01500 ?        ?        10.22499 5.316162 0.000000 
5.316162 
1 1 1 9  11 -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 9  11 -11 o 60.17217 12.98313 36.90075       13.87860 30.72158       
15.67134 59.36795       29.88240 54.14970 15.19378 71.84393 21.24250 -17.69423 
26.11695 
1 1 1 9  11 -8  o 255.4889 7.045568 600.9071       32.94553 659.5629       
47.41319 546.1457       45.81209 266.9585 9.703915 242.7483 10.31135 24.21019 
14.15944 
1 1 1 9  11 -5  o 266.1888 8.382565 649.6227       40.83900 616.1362       
78.30487 662.1343       47.86413 258.0081 16.67155 268.6535 9.734400 -10.64542 
19.30542 
1 1 1 9  11 -2  o 497.9442 10.13853 2272.528       92.39827 2240.426       
131.2839 2304.038       130.0664 494.0148 14.51988 501.0150 14.18423 -7.000153 
20.29826 
1 1 1 9  11 1   o 233.9110 9.413031 501.3122       40.29847 509.9190       
58.28021 493.4271       55.78305 235.3659 13.58688 231.5526 13.21748 3.813278 
18.95535 
1 1 1 9  11 4   o 893.7566 24.12224 7398.001       394.5893 7179.912       
559.7841 7613.383       556.2993 874.7749 34.96357 901.5760 33.71303 -26.80109 
48.56974 
1 1 1 9  11 7   o 255.2493 6.591273 597.8520       30.79231 594.3373       
43.61198 601.3456       43.48212 254.1434 9.376020 255.6498 9.293019 -1.506409 
13.20113 
1 1 1 9  11 10  o 101.7516 7.245409 96.67178       13.40498 96.02987       
15.22605 98.88405       28.26647 101.0983 8.302086 99.24157 16.11494 1.856682 
18.12777 
1 1 1 9  11 13  o 25.42092 10.26258 5.282006       7.372542 8.275431       
7.707322 -26.94693      25.28962 28.44752 10.77583 27.24067 13.49740 1.206848 
17.27131 
1 1 1 9  11 16  o 10.44125 5.363186 -19.53142      7.073486 -19.19912      
7.219053 -27.52269      35.40191 10.59327 5.440373 15.04488 7.829684 -4.451610 
9.534234 
1 1 1 9  12 -15 f 24.73413 12.71624 75.97161       41.86464 0.000000       
0.000000 75.97161       41.86464 ?        ?        24.73413 12.71624 0.000000 
12.71624 
1 1 1 9  12 -12 o 29.89544 12.42692 5.311812       11.21612 4.025055       
12.16550 12.60417       28.96113 29.83316 12.70106 42.03622 18.70397 -12.20306 
22.60875 
1 1 1 9  12 -9  o 156.5418 6.493173 226.3289       18.60354 261.9501       
26.71923 192.8124       25.91784 167.5714 8.742255 143.2844 9.944629 24.28693 
13.24095 
1 1 1 9  12 -6  o 224.3542 8.055015 462.1317       33.07570 513.0649       
66.70506 445.5262       38.08772 234.8437 15.60814 220.1512 9.452695 14.69258 
18.24740 
1 1 1 9  12 -3  o 507.6100 12.21112 2365.060       113.4472 2410.570       
204.1873 2344.738       136.4455 510.7903 21.84126 505.0756 14.76027 5.714661 
26.36108 
1 1 1 9  12 0   o 730.9963 13.97663 4905.186       186.9932 4839.438       
264.8805 4970.507       264.0184 724.9142 19.96434 734.7415 19.63321 -9.827271 
28.00067 
1 1 1 9  12 3   o 1142.008 21.41730 12045.19       447.6537 11918.43       
633.3386 12171.75       632.8176 1130.598 30.60691 1142.792 30.25541 -12.19409 
43.03688 
1 1 1 9  12 6   o 120.5677 5.826682 133.2550       12.85762 119.4833       
18.33027 146.5940       18.04005 113.6974 8.879097 126.1286 7.853724 -12.43120 
11.85408 
1 1 1 9  12 9   o 143.5630 5.727691 189.9677       15.04979 208.8480       
21.28471 171.0912       21.28253 149.8809 7.785941 135.3684 8.635112 14.51253 
11.62695 
1 1 1 9  12 12  o 17.34080 8.271079 -8.290650      7.299150 -8.236820      
7.703755 -8.763105      22.82293 17.99787 8.560098 32.51446 15.23884 -14.51659 
17.47849 
1 1 1 9  12 15  o 17.98885 8.625115 -0.6778162E-01 8.163648 1.487734       
8.418370 -24.61132      33.43948 18.74369 8.924282 20.40654 10.53058 -1.662848 
13.80348 
1 1 1 9  13 -16 o 13.41583 6.986591 39.19666       39.83068 0.000000       
0.000000 39.19666       39.83068 ?        ?        13.41583 6.986591 0.000000 
6.986591 
1 1 1 9  13 -13 o 20.31605 9.523310 -3.861044      8.919809 -3.155671      
9.325799 -11.43733      30.56361 21.05258 9.825914 29.52913 14.66681 -8.476551 
17.65401 
1 1 1 9  13 -10 o 125.6864 6.872061 147.5270       15.74836 136.1889       
22.48088 158.4523       22.06795 119.2042 10.40857 129.1627 9.399521 -9.958458 
14.02460 
1 1 1 9  13 -7  o 178.1821 6.443434 292.0091       21.01308 296.2609       
29.91135 287.8660       29.52637 178.7864 9.171858 176.2246 9.186319 2.561844 
12.98120 
1 1 1 9  13 -4  o 156.0025 7.693859 223.1298       21.96768 172.7351       
45.25849 238.6619       25.12597 135.3889 18.76943 161.0797 8.553287 -25.69077 
20.62645 
1 1 1 9  13 -1  o 447.7872 13.02977 1840.969       106.7866 1929.669       
150.7103 1751.538       151.3297 457.7692 17.98821 435.9776 18.96494 21.79160 
26.13895 
1 1 1 9  13 2   o 445.1200 9.384340 1816.544       76.45206 1815.087       
108.6418 1817.973       107.6047 444.5153 13.35371 444.8860 13.21521 
-0.3706970     18.78732 
1 1 1 9  13 5   o 398.9189 8.674169 1461.316       63.33165 1406.070       
89.81808 1515.943       89.31302 390.5683 12.56488 405.6630 12.02932 -15.09470 
17.39485 
1 1 1 9  13 8   o 78.71325 10.23842 58.63765       14.40073 43.82500       
18.71654 80.13002       22.54506 66.54783 15.63255 91.10763 13.96570 -24.55980 
20.96229 
1 1 1 9  13 11  o 37.23310 11.40132 13.97844       8.499355 9.740493       
9.165615 39.99025       22.70750 32.95024 11.88083 58.66243 18.73516 -25.71219 
22.18468 
1 1 1 9  13 14  o 33.84269 12.52192 19.08486       10.28095 16.79562       
10.85258 39.11446       32.10136 31.50519 12.54293 31.84941 15.67214 
-0.3442154     20.07339 
1 1 1 9  14 -14 o 19.82230 9.816608 -10.59753      13.31369 -3.127236      
14.58090 -48.05735      32.65115 22.18171 10.84175 22.38015 11.49669 
-0.1984386     15.80246 
1 1 1 9  14 -11 o 70.93917 8.416423 49.28850       10.71437 66.42916       
15.10327 31.92296       15.20203 81.17268 10.40562 53.31666 14.96613 27.85601 
18.22806 
1 1 1 9  14 -8  o 94.73283 8.435585 83.85163       14.47291 87.71043       
16.18827 68.48352       32.30608 96.70507 9.259440 81.58387 21.37798 15.12120 
23.29710 
1 1 1 9  14 -5  o 161.1349 7.941061 238.6364       23.41945 187.6468       
49.35279 253.4552       26.60579 140.0527 19.80600 165.7512 8.801781 -25.69844 
21.67370 
1 1 1 9  14 -2  o 270.8549 7.009657 672.2820       34.74896 686.8305       
49.89244 658.5766       48.42529 273.5772 9.964293 267.8976 9.876316 5.679596 
14.02957 
1 1 1 9  14 1   o 306.6908 7.351429 861.9116       41.26492 896.6871       
58.97323 828.5514       57.76048 312.6142 10.30713 300.4873 10.50259 12.12689 
14.71534 
1 1 1 9  14 4   o 210.3007 6.337300 405.4853       24.39233 413.9415       
34.82151 397.3381       34.17939 212.2833 8.962381 207.9808 8.979095 4.302429 
12.68655 
1 1 1 9  14 7   f 113.9560 7.223717 120.1887       14.98838 126.3924       
18.05366 106.4286       26.88754 116.6210 8.517147 105.4453 14.30105 11.17570 
16.64518 
1 1 1 9  14 10  o 102.6338 6.089313 98.31094       11.38730 110.6834       
16.39974 86.79219       15.82385 108.0179 8.360422 95.22241 9.193889 12.79551 
12.42676 
1 1 1 9  14 13  o 59.58401 11.10149 43.15622       11.66109 48.28411       
12.64672 14.05190       30.12916 62.58532 11.46315 33.28666 16.11164 29.29866 
19.77344 
1 1 1 9  14 16  o 11.83335 6.152398 -7.164690      18.42283 -7.164690      
18.42283 0.000000       0.000000 11.83335 6.152398 ?        ?        0.000000 
6.152398 
1 1 1 9  15 -15 o 17.21467 8.952182 52.87236       40.56726 0.000000       
0.000000 52.87236       40.56726 ?        ?        17.21467 8.952182 0.000000 
8.952182 
1 1 1 9  15 -12 o 26.14526 10.77996 5.205333       8.343401 14.05135       
11.14434 -6.076200      12.58533 34.44823 12.97927 23.79917 11.20528 10.64906 
17.14700 
1 1 1 9  15 -9  o 15.92982 7.532320 -6.581683      5.798557 -7.024419      
6.946579 -5.564284      10.53037 17.82779 8.372002 24.11539 10.95442 -6.287594 
13.78730 
1 1 1 9  15 -6  o 173.6996 9.379269 279.8343       29.70731 279.8343       
29.70731 0.000000       0.000000 173.6996 9.379269 ?        ?        0.000000 
9.379269 
1 1 1 9  15 -3  o 147.5160 6.321660 199.5517       17.06784 190.2767       
24.45983 208.3534       23.82773 143.5692 9.359777 150.3472 8.696362 -6.777924 
12.77623 
1 1 1 9  15 0   o 244.4980 6.875535 547.9673       30.76736 614.1644       
44.14991 485.4647       42.90025 258.6642 9.325781 229.9020 10.19550 28.76212 
13.81732 
1 1 1 9  15 3   o 182.5690 6.187341 305.6281       20.67471 304.0088       
29.57260 307.1764       28.91538 181.8936 8.883081 182.8589 8.639817 
-0.9652863     12.39175 
1 1 1 9  15 6   o 233.6988 6.625158 502.4526       28.33747 512.9362       
40.46885 492.3671       39.69289 235.4969 9.389172 230.7240 9.399647 4.772827 
13.28570 
1 1 1 9  15 9   o 83.55367 8.582206 66.04362       12.93774 69.05664       
21.13376 64.23759       16.36207 83.15128 14.40877 81.44740 11.27894 1.703888 
18.29828 
1 1 1 9  15 12  o 38.90590 12.64859 18.67869       10.31711 20.69550       
11.25788 8.102056       25.78085 40.43161 13.21603 34.99063 16.33326 5.440979 
21.01044 
1 1 1 9  15 15  o 16.44537 8.179759 5.197047       9.641121 5.827611       
10.07587 -1.640591      33.17958 16.58020 8.265396 16.26445 8.452790 0.3157539 
11.82229 
1 1 1 9  16 -13 o 22.77545 10.41219 1.161480       9.708348 -9.106064      
13.88982 10.96878       13.57495 21.99253 10.71249 29.22065 12.91270 -7.228117 
16.77782 
1 1 1 9  16 -10 o 57.81921 9.447956 33.24269       9.652738 32.25085       
12.96588 34.47588       14.45771 55.10401 13.05630 56.45805 14.04820 -1.354046 
19.17860 
1 1 1 9  16 -7  o 50.39093 9.775837 24.39823       8.690733 18.82841       
11.31639 32.40638       13.56917 44.30151 13.06478 57.54769 13.16807 -13.24618 
18.54957 
1 1 1 9  16 -4  o 34.08962 15.51434 -12.57766      21.24851 0.000000       
0.000000 -12.57766      21.24851 ?        ?        34.08962 15.51434 0.000000 
15.51434 
1 1 1 9  16 -1  o 422.5223 9.278768 1641.698       71.75436 1658.637       
102.4653 1625.398       100.5148 423.6391 13.21516 419.4102 13.09431 4.228851 
18.60380 
1 1 1 9  16 2   o 52.23943 9.403919 25.87109       8.660509 18.08892       
12.28089 33.56998       12.21500 44.28679 13.72889 59.30348 11.66955 -15.01669 
18.01835 
1 1 1 9  16 5   o 168.0127 6.141591 259.3609       18.88563 281.3453       
27.18087 238.8415       26.25957 174.6684 8.502379 160.6221 8.968327 14.04630 
12.35805 
1 1 1 9  16 8   o 183.0950 6.263223 309.8240       20.98857 303.2505       
30.14535 316.0086       29.23998 179.9101 9.185567 184.0842 8.678651 -4.174057 
12.63699 
1 1 1 9  16 11  o 53.13993 14.82440 34.51702       14.96379 33.38473       
18.35166 36.76331       25.84823 50.17375 16.88907 49.76942 19.50024 0.4043312 
25.79729 
1 1 1 9  16 14  o 16.80363 8.259705 -4.537071      8.838097 -2.288783      
9.190852 -32.15084      32.21014 17.69607 8.640371 19.88438 10.26419 -2.188314 
13.41677 
1 1 1 9  17 -14 o 27.14767 13.06215 51.86214       19.09888 0.000000       
0.000000 51.86214       19.09888 ?        ?        27.14767 13.06215 0.000000 
13.06215 
1 1 1 9  17 -11 o 33.66762 11.65291 12.22182       8.748009 7.195723       
11.44814 19.27516       13.56180 30.51514 12.60884 40.13387 14.45427 -9.618723 
19.18095 
1 1 1 9  17 -8  o 62.23972 8.415385 36.84912       9.340469 46.65993       
12.34747 23.72440       14.28140 69.68737 9.964606 48.85257 14.74089 20.83480 
17.79290 
1 1 1 9  17 -5  o 111.2171 8.762863 114.9131       17.69268 204.3852       
44.06952 97.72096       19.31787 146.1658 16.77745 102.1583 10.48024 44.00748 
19.78177 
1 1 1 9  17 -2  o 81.16856 7.386848 61.04643       10.85367 44.46521       
15.61288 76.55381       15.09885 68.15569 12.99044 90.69752 9.224153 -22.54182 
15.93225 
1 1 1 9  17 1   f 149.0538 10.24028 205.8413       27.76646 227.0712       
43.39838 191.1280       36.12892 155.4201 15.46185 142.8265 14.00098 12.59361 
20.85896 
1 1 1 9  17 4   o 163.9089 6.269334 246.8121       18.80756 247.2537       
27.07489 246.4004       26.14528 163.4616 9.085725 163.2377 8.783446 0.2239380 
12.63722 
1 1 1 9  17 7   o 141.6981 6.193672 185.2168       16.06278 187.6791       
23.32582 182.9960       22.15200 141.7283 9.039454 140.0524 8.684827 1.675888 
12.53547 
1 1 1 9  17 10  o 72.53451 7.386507 51.03403       9.669171 62.35674       
14.72543 42.45168       12.82023 78.08579 10.57568 63.69019 11.41744 14.39560 
15.56287 
1 1 1 9  17 13  o 18.64187 9.033092 -6.634827      9.535872 -2.772959      
10.20953 -33.03553      26.69406 20.54961 9.796183 22.81721 11.61537 -2.267597 
15.19481 
1 1 1 9  18 -12 o 20.65135 9.737827 -4.844913      9.570274 -3.972486      
9.968330 -15.11893      34.20802 21.41676 10.04828 30.21955 15.09080 -8.802790 
18.13009 
1 1 1 9  18 -9  o 25.30489 10.20714 3.501986       7.286453 -4.124550      
9.051121 17.54657       12.28268 22.31686 10.14456 41.31434 13.81746 -18.99749 
17.14160 
1 1 1 9  18 -6  o 62.45022 8.458076 36.79073       9.418754 38.65024       
12.64125 34.47018       14.12162 63.35382 11.31735 59.30022 13.33489 4.053600 
17.49004 
1 1 1 9  18 -3  o 217.4075 8.656511 435.6796       34.44498 395.0202       
47.93135 479.1021       49.53324 205.7622 12.79089 226.9387 11.96791 -21.17642 
17.51678 
1 1 1 9  18 0   o 166.4660 6.440771 254.4364       19.62329 266.4009       
28.08652 243.0261       27.42822 169.8199 9.069323 162.1405 9.281221 7.679428 
12.97666 
1 1 1 9  18 3   o 111.1962 6.642696 114.0349       13.45714 116.6774       
19.18662 111.4764       18.87964 112.0451 9.444199 109.4887 9.516052 2.556374 
13.40702 
1 1 1 9  18 6   o 51.86227 9.373722 25.74659       8.570099 19.91389       
12.54955 30.84379       11.73165 45.62129 13.82998 56.34974 11.75550 -10.72844 
18.15104 
1 1 1 9  18 9   o 156.8804 6.461724 231.8556       18.55348 224.8990       
26.99027 238.0878       25.54640 151.4813 9.787429 156.7263 8.943001 -5.245087 
13.25787 
1 1 1 9  18 12  o 28.14186 12.74792 4.903409       14.13893 1.171994       
16.60350 14.74869       26.96974 27.80436 13.02059 34.01290 16.13019 -6.208542 
20.72965 
1 1 1 9  19 -13 o 26.91180 12.73795 26.96031       16.66003 0.000000       
0.000000 26.96031       16.66003 ?        ?        26.91180 12.73795 0.000000 
12.73795 
1 1 1 9  19 -10 o 34.24906 11.22593 12.23434       8.120620 26.30671       
10.54523 -8.270502      12.72918 49.12882 11.86206 24.33583 11.39770 24.79299 
16.45041 
1 1 1 9  19 -7  o 143.9530 6.772205 192.7298       17.84265 194.1063       
25.26819 191.3609       25.19857 142.9624 9.714678 141.9194 9.760550 1.043030 
13.77110 
1 1 1 9  19 -4  o 32.35909 11.29016 8.730763       8.219748 14.95418       
11.49979 2.229929       11.75331 40.68991 13.36003 30.56806 12.71498 10.12186 
18.44345 
1 1 1 9  19 -1  o 128.8642 6.544039 152.9704       15.38363 161.3637       
22.18011 145.1901       21.35482 131.9402 9.243355 125.0922 9.395968 6.847961 
13.18043 
1 1 1 9  19 2   o 97.93379 6.976392 88.64333       12.42292 102.8918       
18.02438 75.74998       17.14586 105.1429 9.467928 89.86195 10.63100 15.28098 
14.23586 
1 1 1 9  19 5   o 52.05424 9.624261 25.96191       8.831470 12.35382       
12.66146 38.85539       12.32453 38.91419 13.97138 63.64782 10.97628 -24.73363 
17.76733 
1 1 1 9  19 8   o 133.1161 6.549657 166.0915       15.95723 180.6084       
23.21347 153.0864       21.97157 136.8920 9.320659 125.7816 9.616994 11.11043 
13.39258 
1 1 1 9  19 11  o 20.33187 9.145075 -1.329306      7.128230 1.417564       
12.24977 -2.735650      8.765058 27.07332 12.09654 21.57486 9.874480 5.498466 
15.61511 
1 1 1 9  20 -11 f 41.88412 12.15646 22.04716       9.867266 16.59070       
13.32134 28.67998       14.68729 35.37594 13.95558 44.00118 15.10649 -8.625244 
20.56609 
1 1 1 9  20 -8  f 117.6681 7.181376 131.4943       15.39185 139.8347       
21.71368 123.0709       21.82144 119.3355 10.03473 111.2776 10.85252 8.057922 
14.78083 
1 1 1 9  20 -5  o 48.79313 18.26231 19.12152       21.99177 53.36734       
39.46564 3.698661       26.48486 72.33522 24.76517 43.94990 18.72632 28.38532 
31.04817 
1 1 1 9  20 -2  o 52.92871 9.994999 26.78545       9.327491 24.89434       
13.18928 28.67759       13.19285 50.72185 13.82779 54.31792 13.36236 -3.596077 
19.22916 
1 1 1 9  20 1   o 120.2041 6.765127 133.3452       14.82294 127.3386       
21.24144 139.0466       20.69485 116.8644 10.02815 122.3048 9.315116 -5.440331 
13.68704 
1 1 1 9  20 4   o 112.1185 6.705365 116.3507       13.69657 117.3370       
19.73363 115.4339       19.02553 111.9033 9.731996 111.0597 9.449733 0.8435364 
13.56500 
1 1 1 9  20 7   o 41.78624 11.14441 17.52669       8.679764 15.94475       
13.27645 18.70757       11.47067 41.06600 14.34751 43.11847 13.25208 -2.052467 
19.53122 
1 1 1 9  20 10  o 15.23385 7.402739 -10.06878      6.526103 1.331272       
17.52502 -11.90417      7.031854 31.87474 14.33787 15.38234 7.520675 16.49240 
16.19058 
1 1 1 9  21 -12 o 24.19798 11.59743 9.039235       14.72596 0.000000       
0.000000 9.039235       14.72596 ?        ?        24.19798 11.59743 0.000000 
11.59743 
1 1 1 9  21 -9  o 85.12497 8.128480 71.00839       12.51019 79.47821       
17.34753 61.83058       18.05802 87.76994 11.04350 75.16167 13.62888 12.60827 
17.54153 
1 1 1 9  21 -6  o 120.2747 20.30059 158.0619       43.09718 0.000000       
0.000000 158.0619       43.09718 ?        ?        120.2747 20.30059 0.000000 
20.30059 
1 1 1 9  21 -3  o 68.69603 8.821352 44.52324       10.83487 31.33587       
15.39826 57.45528       15.24846 56.30873 14.76112 77.59992 11.04833 -21.29119 
18.43790 
1 1 1 9  21 0   o 108.0196 7.035551 108.0109       13.83351 108.9342       
19.93178 107.1528       19.21499 107.8077 10.22380 106.9883 9.925899 0.8193359 
14.24954 
1 1 1 9  21 3   o 45.23708 11.20862 19.92490       9.232676 24.33357       
13.38410 15.92236       12.75272 49.89553 14.05581 41.97031 14.07916 7.925217 
19.89444 
1 1 1 9  21 6   o 73.68922 11.77308 53.72841       15.34378 67.82004       
19.70953 32.04943       24.44640 82.02190 13.60603 55.64870 19.46747 26.37321 
23.75093 
1 1 1 9  21 9   o 58.89476 9.418406 35.05368       9.810171 16.80198       
15.32602 47.72277       12.76880 40.33493 15.21542 68.10936 10.58700 -27.77443 
18.53628 
1 1 1 9  21 12  o 35.45068 15.06710 40.56911       17.06750 43.59585       
20.14479 32.86963       32.12962 33.15605 15.09587 26.62093 13.46465 6.535122 
20.22825 
1 1 1 9  22 -10 o 32.14808 11.85592 12.23627       9.201427 8.498121       
12.25647 17.06422       13.92895 30.00019 12.75974 35.75635 14.21795 -5.756155 
19.10396 
1 1 1 9  22 -7  o 74.54123 8.770518 53.73750       11.73662 54.94931       
15.95543 52.30868       17.32524 73.59753 12.27758 70.85754 13.85581 2.739990 
18.51277 
1 1 1 9  22 -4  o 107.4019 10.00897 109.9119       19.44817 52.98298       
50.91660 119.6363       21.04374 71.24010 27.51908 111.9198 10.39185 -40.67971 
29.41581 
1 1 1 9  22 -1  o 64.63989 17.46752 42.17106       21.15594 57.47432       
39.05167 35.81413       25.16931 74.61561 24.62550 60.45002 19.76104 14.16559 
31.57394 
1 1 1 9  22 2   f 73.21857 15.80659 53.74724       20.56157 75.24826       
36.92516 44.08394       24.75458 83.87820 23.24744 65.66231 19.31140 18.21590 
30.22207 
1 1 1 9  22 5   o 100.7344 7.445248 95.40948       13.62942 120.2035       
19.97759 73.82101       18.64151 112.0694 9.839340 86.62624 12.08700 25.44321 
15.58552 
1 1 1 9  22 8   o 71.51603 8.875430 50.29521       11.36747 62.64513       
17.57813 41.41810       14.90309 77.20170 12.89536 62.08886 13.49946 15.11284 
18.66884 
1 1 1 9  22 11  o 38.69891 15.37531 33.26614       16.27652 30.90057       
19.13941 39.44711       30.93771 35.09175 15.42704 32.97356 16.04506 2.118191 
22.25843 
1 1 1 9  23 -8  o 36.68767 11.81028 14.22338       9.009883 18.99678       
11.87075 7.736670       13.83810 41.45644 13.57196 33.38529 13.83420 8.071148 
19.37997 
1 1 1 9  23 -5  o 14.36870 7.106101 -15.30634      6.889057 -25.71799      
8.260045 8.484973       12.48624 13.91638 7.012687 34.88010 13.58447 -20.96372 
15.28776 
1 1 1 9  23 -2  f 51.46574 10.90914 25.99337       9.956779 30.98832       
13.84327 20.63991       14.33144 55.57114 13.69818 46.19881 14.89759 9.372322 
20.23804 
1 1 1 9  23 1   o 72.10391 10.54510 50.01607       13.50477 61.41478       
18.45040 36.86176       19.82038 79.05479 13.21844 60.06955 17.16897 18.98524 
21.66797 
1 1 1 9  23 4   o 91.56326 7.829368 79.00152       12.99452 93.83434       
18.91182 65.73540       17.88517 98.70686 10.63633 81.71404 12.34355 16.99282 
16.29401 
1 1 1 9  23 7   o 72.40815 9.014994 51.27064       11.68836 51.76459       
17.30577 50.85631       15.84972 69.79060 14.03477 69.92850 12.85775 
-0.1379013     19.03409 
1 1 1 9  23 10  o 25.73968 11.78445 2.718547       12.49762 -4.753331      
14.22747 27.96258       26.15122 23.98385 11.46948 35.93876 16.66527 -11.95490 
20.23067 
1 1 1 9  24 -9  f 31.85049 13.77453 10.80547       14.73613 0.000000       
0.000000 10.80547       14.73613 ?        ?        31.85049 13.77453 0.000000 
13.77453 
1 1 1 9  24 -6  o 95.07510 8.030372 86.64365       13.84295 85.03341       
18.80120 88.55005       20.45725 92.14522 11.39075 93.43922 12.25787 -1.294006 
16.73334 
1 1 1 9  24 -3  o 82.99339 8.583032 65.28649       12.84908 76.20918       
18.25204 54.55485       18.09171 88.58388 11.53099 73.75384 13.91268 14.83004 
18.07004 
1 1 1 9  24 0   o 105.7862 7.632320 104.7375       14.67803 107.8147       
21.15469 101.8809       20.38256 106.0727 11.05931 103.1221 10.96771 2.950592 
15.57559 
1 1 1 9  24 3   o 110.1652 7.553171 113.7759       15.13742 106.4060       
21.93282 120.4797       20.91830 104.8314 11.62713 112.2595 10.29583 -7.428093 
15.53043 
1 1 1 9  24 6   o 43.72544 12.23602 19.78009       10.17799 22.17466       
14.80578 17.63462       14.01451 45.95686 15.16264 42.05854 14.73829 3.898319 
21.14528 
1 1 1 9  24 9   o 20.76058 10.09118 -12.70040      12.14927 -38.40133      
14.20152 57.44922       23.46243 17.52342 8.873271 54.96685 19.08051 -37.44343 
21.04283 
1 1 1 9  25 -7  o 30.26019 11.57663 8.374692       8.950866 13.96222       
11.73236 0.5933684      13.84530 36.15762 13.37700 28.83436 12.87348 7.323252 
18.56530 
1 1 1 9  25 -4  o 35.46772 12.41535 11.48358       9.943655 12.56857       
13.80265 10.31288       14.33750 38.54901 14.46013 37.24895 14.54291 1.300053 
20.50832 
1 1 1 9  25 -1  o 83.59129 8.614533 66.21495       12.99075 68.53641       
18.70457 64.05171       18.05597 83.49326 12.63521 80.65970 12.64662 2.833565 
17.87696 
1 1 1 9  25 2   o 92.03160 8.336983 80.09155       13.89038 104.0124       
20.22907 58.75113       19.10685 103.9152 10.79374 76.34908 14.19592 27.56611 
17.83337 
1 1 1 9  25 5   o 93.54063 8.205887 84.10991       13.90669 101.5826       
20.31031 68.68795       19.08123 100.8830 11.18836 81.42339 13.26050 19.45963 
17.34994 
1 1 1 9  25 8   o 36.02918 15.24778 15.57033       17.35738 15.57033       
17.35738 0.000000       0.000000 36.02918 15.24778 ?        ?        0.000000 
15.24778 
1 1 1 9  26 -5  f 26.69122 10.65402 4.677341       7.848703 -1.034355      
9.286330 18.96068       14.68508 24.13415 10.67171 42.06330 15.05237 -17.92916 
18.45154 
1 1 1 9  26 -2  o 113.4701 9.119740 123.4228       18.77969 103.7468       
24.85882 149.5806       28.66244 101.1006 13.79443 122.2509 13.01001 -21.15037 
18.96172 
1 1 1 9  26 1   o 72.86311 9.575613 51.37006       12.46051 76.18395       
18.05404 28.79785       17.21923 88.01575 11.48084 52.50584 16.25318 35.50990 
19.89914 
1 1 1 9  26 4   o 32.43362 13.18360 6.518831       12.25855 4.778628       
15.40787 9.520123       20.23470 33.84242 14.34658 39.43967 16.56452 -5.597248 
21.91364 
1 1 1 9  27 -3  o 93.15691 19.77531 105.8537       32.67419 122.1764       
62.98178 99.84280       38.21977 78.83531 30.56336 84.90717 23.69386 -6.071861 
38.67192 
1 1 1 9  27 0   o 71.52155 19.71376 60.51069       26.63555 -35.37926      
53.03125 92.86155       30.80266 44.76538 21.59605 89.67008 19.33730 -44.90470 
28.98829 
1 1 1 9  27 3   o 50.28822 18.30906 29.14589       21.84360 9.250129       
46.15952 34.88692       24.79567 48.47320 22.35864 53.69466 19.51349 -5.221462 
29.67634 
1 1 1 9  28 -1  o 60.16857 21.12662 48.65800       28.80358 44.85946       
58.51717 49.87261       33.08975 56.87164 25.82979 59.71243 22.39103 -2.840790 
34.18386 
1 1 1 10 1  -18 o 10.62862 5.527996 19.66946       15.74430 0.000000       
0.000000 19.66946       15.74430 ?        ?        10.62862 5.527996 0.000000 
5.527996 
1 1 1 10 1  -15 o 74.37319 14.50893 82.10535       19.04051 126.8829       
51.81472 75.11477       20.47292 42.64550 20.75451 65.50637 16.94737 -22.86087 
26.79483 
1 1 1 10 1  -12 o 75.33726 11.22686 55.69684       15.00741 73.51228       
38.73647 52.55055       16.27875 78.58250 24.38628 72.46341 12.73922 6.119095 
27.51324 
1 1 1 10 1  -9  o 55.90500 14.75344 29.91565       15.31571 24.80448       
24.71806 33.10081       19.51283 55.23017 19.55370 59.11739 17.07677 -3.887218 
25.96079 
1 1 1 10 1  -6  o 805.1782 17.50821 5958.460       258.0133 5847.359       
315.4874 6182.845       448.3540 796.7339 21.63517 816.8087 29.99109 -20.07477 
36.98035 
1 1 1 10 1  -3  o 303.0619 15.42056 847.4151       85.25184 847.4151       
85.25184 0.000000       0.000000 303.0619 15.42056 ?        ?        0.000000 
15.42056 
1 1 1 10 1  0   o 347.0182 9.162248 1103.344       58.19193 1125.024       
73.05285 1065.704       96.25782 350.2947 11.39450 340.6672 15.43822 9.627441 
19.18784 
1 1 1 10 1  3   o 342.9222 6.713431 1077.297       42.13554 1143.254       
55.84746 990.1383       64.19888 353.1397 8.640693 328.4883 10.67823 24.65137 
13.73631 
1 1 1 10 1  6   o 738.0519 14.03424 4998.685       189.5764 5111.991       
219.9285 4671.062       373.9747 746.0425 16.10681 710.3159 28.76619 35.72662 
32.96851 
1 1 1 10 1  9   o 77.15679 8.496887 55.31215       11.80003 58.40492       
14.58714 49.45664       20.07147 79.03751 10.33113 71.74808 15.71934 7.289429 
18.81037 
1 1 1 10 1  12  o 50.48058 13.09922 25.91906       12.20709 36.62120       
13.99874 -8.046920      24.93880 60.09914 13.09664 37.18937 16.87968 22.90977 
21.36459 
1 1 1 10 1  15  o 30.65343 13.22509 13.30586       13.51856 3.582811       
14.55178 74.57245       36.52808 26.46317 12.32532 41.86868 19.50962 -15.40550 
23.07681 
1 1 1 10 1  18  o 9.641651 5.018261 -18.70496      14.83852 -18.70496      
14.83852 0.000000       0.000000 9.641651 5.018261 ?        ?        0.000000 
5.018261 
1 1 1 10 2  -16 o 25.34905 11.55203 20.95746       11.83136 33.60199       
53.00387 20.29440       12.13761 20.89302 10.85513 24.79953 11.44815 -3.906509 
15.77638 
1 1 1 10 2  -13 o 40.56446 11.99832 17.08735       9.531796 41.95847       
35.44786 15.14888       9.896284 57.75249 22.77076 38.50449 12.37576 19.24800 
25.91654 
1 1 1 10 2  -10 o 263.7914 11.10931 643.4313       53.63598 657.3728       
80.92500 632.5089       71.62843 264.3871 16.81109 259.9903 15.11817 4.396881 
22.60911 
1 1 1 10 2  -7  o 776.7635 21.31042 5569.124       302.9628 5542.432       
430.7406 5595.256       426.2036 771.4455 30.50719 775.3199 30.03501 -3.874451 
42.81110 
1 1 1 10 2  -4  o 679.9781 15.53515 4249.657       193.3387 4150.159       
237.7699 4443.826       332.1532 671.1681 19.35607 692.5764 26.20369 -21.40826 
32.57746 
1 1 1 10 2  -1  o 699.0546 15.53763 4493.687       198.7945 4647.597       
245.9898 4203.936       337.5182 710.0959 18.92743 672.7189 27.41291 37.37708 
33.31239 
1 1 1 10 2  2   o 547.5550 10.76511 2750.754       107.8834 2762.133       
152.7199 2739.420       152.4208 547.9819 15.22723 545.7181 15.26046 2.263794 
21.55806 
1 1 1 10 2  5   o 450.8679 9.160339 1862.367       75.59087 1778.303       
106.6708 1947.163       107.1339 440.3056 13.23680 460.7790 12.70357 -20.47336 
18.34649 
1 1 1 10 2  8   o 101.5244 6.126609 94.77339       11.33077 92.98471       
13.11889 100.0261       22.48133 100.4679 7.181813 103.6279 12.07994 -3.159996 
14.05359 
1 1 1 10 2  11  f 100.7663 24.55785 107.7771       44.87772 107.7771       
44.87772 0.000000       0.000000 100.7663 24.55785 ?        ?        0.000000 
24.55785 
1 1 1 10 2  14  o 42.07297 14.24750 21.51296       13.06071 19.46245       
14.47658 30.48421       30.28035 40.19725 14.86174 45.52556 19.71695 -5.328308 
24.69068 
1 1 1 10 2  17  o 16.31240 8.361614 13.12013       16.14313 16.54098       
17.03899 -16.86884      50.44962 16.52389 8.478307 15.42077 8.030663 1.103123 
11.67789 
1 1 1 10 3  -17 o 12.66497 6.382157 -4.586519      6.842567 0.000000       
0.000000 -4.586519      6.842567 ?        ?        12.66497 6.382157 0.000000 
6.382157 
1 1 1 10 3  -14 o 129.5214 9.317163 174.3443       21.93928 194.4983       
58.65403 171.0659       23.65649 82.84421 30.02657 126.6577 10.29400 -43.81350 
31.74210 
1 1 1 10 3  -11 o 200.1109 11.11600 378.2723       40.55212 360.7815       
63.15331 390.5440       52.89849 190.4109 18.34869 201.1982 14.46164 -10.78726 
23.36265 
1 1 1 10 3  -8  o 164.7942 9.922625 250.2216       29.78839 220.7148       
44.28112 274.6125       40.25971 153.8524 15.95765 172.2886 12.86019 -18.43617 
20.49466 
1 1 1 10 3  -5  o 518.4416 12.39968 2464.355       117.6572 2489.942       
145.2079 2415.446       200.7594 520.8745 15.23172 512.3083 21.41096 8.566101 
26.27612 
1 1 1 10 3  -2  o 443.4916 13.08124 1806.100       106.1800 1904.035       
151.2920 1711.039       149.0553 454.6309 18.18230 430.8595 18.90181 23.77136 
26.22736 
1 1 1 10 3  1   o 125.8549 5.922065 145.0578       13.64118 146.8426       
24.38565 144.2450       16.45692 126.0743 10.66826 125.2724 7.208093 0.8018723 
12.87510 
1 1 1 10 3  4   o 174.8097 5.383534 279.7532       17.22429 280.6367       
24.37784 278.8725       24.33985 175.0522 7.608857 174.5009 7.620999 0.5513000 
10.76914 
1 1 1 10 3  7   o 248.6301 7.278067 566.3321       33.11906 514.7535       
39.94376 679.7926       59.24298 236.9582 9.210193 272.1456 11.89398 -35.18736 
15.04309 
1 1 1 10 3  10  o 247.7931 9.556010 566.8856       43.33854 607.8235       
57.72616 514.0062       65.60736 255.8377 12.32820 233.8389 15.41596 21.99873 
19.73921 
1 1 1 10 3  13  o 26.16318 11.39281 0.1562060      10.21992 3.580570       
11.52770 -12.41933      22.09103 29.67512 12.48508 32.06812 15.01780 -2.393003 
19.52976 
1 1 1 10 3  16  o 22.59562 11.04822 19.00478       15.18427 17.33516       
16.45387 28.58834       39.42051 21.89972 10.85749 20.88307 10.80994 1.016651 
15.32122 
1 1 1 10 4  -18 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 4  -15 f 61.89584 12.81576 58.51412       14.04027 176.6287       
53.84495 49.89734       14.54339 37.59628 18.79825 52.66778 14.58703 -15.07150 
23.79402 
1 1 1 10 4  -12 o 165.9616 12.09511 271.0483       36.48598 256.2142       
59.29267 280.0887       46.28728 149.6975 22.32357 165.1104 15.49856 -15.41292 
27.17623 
1 1 1 10 4  -9  o 339.0184 12.08144 1060.625       74.96358 1093.574       
110.2795 1032.322       102.2089 342.1927 17.66852 332.7556 16.83722 9.437164 
24.40632 
1 1 1 10 4  -6  o 288.7260 8.896996 763.8187       47.01514 719.2770       
58.54517 844.7117       78.89751 280.0684 11.42138 303.3380 14.21111 -23.26962 
18.23194 
1 1 1 10 4  -3  o 424.5404 12.81715 1652.769       99.59073 1657.993       
141.7727 1647.680       139.9305 424.7627 18.23635 423.4570 18.05488 1.305664 
25.66209 
1 1 1 10 4  0   o 340.4182 14.92893 1064.663       93.01430 0.000000       
0.000000 1064.663       93.01430 ?        ?        340.4182 14.92893 0.000000 
14.92893 
1 1 1 10 4  3   o 143.7428 5.174435 189.1457       13.61311 177.4562       
19.25931 200.8170       19.24438 138.9959 7.599390 148.0892 7.100223 -9.093384 
10.40019 
1 1 1 10 4  6   o 498.5674 9.957006 2278.256       90.85756 2277.403       
128.2941 2279.113       128.6908 498.0877 14.07318 498.2704 14.11153 
-0.1826782     19.92962 
1 1 1 10 4  9   o 62.73575 8.151769 36.75594       9.138809 28.80343       
10.34645 64.98143       19.49215 55.00032 10.66312 82.83736 13.30708 -27.83704 
17.05229 
1 1 1 10 4  12  o 27.71168 10.56703 5.518229       7.442512 3.498228       
7.967438 19.35042       20.84916 26.41357 10.66674 46.49302 17.69642 -20.07945 
20.66259 
1 1 1 10 4  15  o 23.11318 10.91567 2.356167       12.11096 0.6986656      
13.15720 11.55236       30.99135 22.94535 10.98789 27.29068 13.73072 -4.345322 
17.58597 
1 1 1 10 4  18  o 9.032818 4.704085 4.274674       16.75742 9.722313       
17.75722 -40.05608      50.65514 9.103153 4.740941 ?        ?        0.000000 
4.740941 
1 1 1 10 5  -16 o 18.14411 8.503897 3.405378       7.107757 63.15280       
56.50056 2.444637       7.164675 20.87726 10.85274 17.68739 8.366247 3.189871 
13.70314 
1 1 1 10 5  -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 5  -10 o 55.69656 16.59282 30.00102       18.18059 100.6774       
31.02102 -6.975928      22.43802 101.4636 17.32674 36.99875 16.46292 64.46481 
23.90070 
1 1 1 10 5  -7  o 645.1931 18.85678 3845.133       222.6720 3845.133       
222.6720 0.000000       0.000000 645.1931 18.85678 ?        ?        0.000000 
18.85678 
1 1 1 10 5  -4  o 649.2944 18.08663 3871.561       214.9353 3810.393       
305.1767 3931.766       302.7665 642.9565 25.93352 653.2252 25.32424 -10.26868 
36.24727 
1 1 1 10 5  -1  o 528.9865 12.27246 2565.467       118.8186 2539.815       
208.1501 2577.866       144.7124 525.3165 21.64947 530.0306 14.91751 -4.714172 
26.29128 
1 1 1 10 5  2   o 285.0367 6.756402 743.8628       35.24720 685.1069       
49.82162 802.7386       49.87255 273.4695 9.954067 296.0399 9.204557 -22.57040 
13.55756 
1 1 1 10 5  5   o 131.2003 5.193085 157.5787       12.47006 153.1023       
17.62172 162.0690       17.64897 129.0822 7.491096 132.8346 7.287215 -3.752396 
10.45084 
1 1 1 10 5  8   o 210.1423 6.953058 404.8853       26.74224 406.7279       
32.02578 400.6413       48.60314 210.5341 8.311297 208.1771 12.81857 2.356979 
15.27722 
1 1 1 10 5  11  o 57.33404 8.906913 31.50665       9.043161 24.28358       
9.926529 66.75677       21.92890 49.61473 11.19726 81.37035 15.28583 -31.75562 
18.94822 
1 1 1 10 5  14  o 31.00991 11.42796 10.59902       8.546966 13.32251       
9.002864 -14.26720      27.20334 33.75616 11.81360 30.32292 14.81836 3.433247 
18.95112 
1 1 1 10 5  17  o 11.16242 5.731524 -13.29256      7.955226 -13.10821      
8.099985 -18.31255      42.26748 11.25271 5.778215 13.78283 7.177989 -2.530118 
9.214732 
1 1 1 10 6  -17 o 13.88063 7.029219 7.619656       8.922982 0.000000       
0.000000 7.619656       8.922982 ?        ?        13.88063 7.029219 0.000000 
7.029219 
1 1 1 10 6  -14 o 33.56648 15.52171 10.61958       22.45345 -49.18092      
42.31850 34.05076       26.48957 29.91487 15.16632 41.43603 18.18419 -11.52115 
23.67872 
1 1 1 10 6  -11 o 151.3500 12.12392 221.5015       33.30220 187.6785       
53.60762 242.7573       42.49706 130.4242 23.31305 156.2932 15.04205 -25.86896 
27.74458 
1 1 1 10 6  -8  o 348.4828 9.535583 1115.790       60.81868 1086.288       
74.21146 1176.134       106.1346 343.4790 11.80490 356.4214 16.26990 -12.94238 
20.10138 
1 1 1 10 6  -5  o 356.0204 11.82814 1162.290       77.07257 1136.624       
110.9994 1186.184       107.0993 351.6643 17.24583 359.3334 16.28474 -7.669098 
23.71943 
1 1 1 10 6  -2  o 338.8648 8.854032 1051.620       54.91309 1112.918       
97.83887 1023.430       66.34908 348.3381 15.34624 334.2291 10.84632 14.10895 
18.79228 
1 1 1 10 6  1   o 431.3021 9.014459 1703.637       71.15897 1722.299       
100.8751 1685.153       100.3945 433.4924 12.71435 428.7881 12.79260 4.704254 
18.03623 
1 1 1 10 6  4   o 204.0721 5.785697 381.2491       21.60965 386.9466       
30.57978 375.5659       30.54158 205.5537 8.128315 202.5063 8.240330 3.047440 
11.57465 
1 1 1 10 6  7   o 232.8722 6.165277 496.8203       26.27717 501.5458       
37.02506 492.0245       37.29953 233.8505 8.650655 231.6114 8.799037 2.239182 
12.33924 
1 1 1 10 6  10  o 218.9195 9.227203 445.3056       36.97115 436.8806       
49.66743 455.7747       55.36569 215.0635 12.67420 219.0049 13.88452 -3.941315 
18.79934 
1 1 1 10 6  13  f 45.40541 10.50138 21.59527       8.553104 22.83014       
9.070451 11.68711       25.69304 46.53405 10.84982 41.14101 17.98526 5.393044 
21.00448 
1 1 1 10 6  16  o 17.33866 8.420425 0.9065552      8.409572 4.159971       
8.636738 -58.51079      36.90937 18.59933 8.905563 17.89301 9.291844 0.7063198 
12.87041 
1 1 1 10 7  -18 o ?        ?        2.858103       34.25111 0.000000       
0.000000 2.858103       34.25111 ?        ?        ?        ?        0.000000 
?        
1 1 1 10 7  -15 f 25.54161 12.83564 18.81435       26.67945 7.657429       
54.63961 22.30709       30.57162 24.59549 12.73150 25.67226 13.00172 -1.076767 
18.19714 
1 1 1 10 7  -12 o 132.0473 13.73292 178.4285       32.70399 106.4779       
52.62099 223.7115       41.74550 85.25109 28.59926 145.3989 15.94885 -60.14779 
32.74574 
1 1 1 10 7  -9  o 179.3589 10.80527 298.9497       35.30486 305.6364       
54.43729 294.0955       46.38182 179.4728 16.76678 176.8338 14.45736 2.638947 
22.13911 
1 1 1 10 7  -6  o 382.7292 12.63478 1345.494       88.50494 1281.928       
127.8926 1403.912       122.6046 372.2689 18.83191 390.3358 17.16169 -18.06696 
25.47871 
1 1 1 10 7  -3  o 1147.420 24.55787 12123.93       515.7291 12441.87       
897.5505 11967.22       630.1389 1155.221 42.45076 1138.144 30.25036 17.07690 
52.12630 
1 1 1 10 7  0   o 474.4962 9.655301 2062.052       83.85076 2073.810       
118.9243 2050.428       118.2444 475.6522 13.66069 472.9631 13.65982 2.689056 
19.31852 
1 1 1 10 7  3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 7  6   o 50.81658 7.179842 24.12803       6.491752 19.67792       
9.112296 28.71437       9.250717 45.40549 11.06604 55.17974 9.502735 -9.774250 
14.58627 
1 1 1 10 7  9   o 160.1801 6.679622 235.8718       19.58253 229.0693       
22.93879 254.1503       37.60180 157.5017 7.983595 164.8693 12.55560 -7.367538 
14.87888 
1 1 1 10 7  12  o 58.36708 9.063121 33.32217       9.367736 39.82125       
10.12675 -5.222075      24.66174 63.97775 8.888472 37.02349 16.79718 26.95425 
19.00395 
1 1 1 10 7  15  f 16.03424 7.767451 -4.890267      7.039083 -3.677052      
7.248238 -25.00679      29.51481 16.72687 8.047838 21.83916 11.20228 -5.112284 
13.79344 
1 1 1 10 7  18  o ?        ?        65.99119       71.44194 65.99119       
71.44194 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 10 8  -16 o 16.33455 8.483396 -55.74793      31.04098 0.000000       
0.000000 -55.74793      31.04098 ?        ?        16.33455 8.483396 0.000000 
8.483396 
1 1 1 10 8  -13 o 79.84976 19.48910 88.62331       28.23225 90.13007       
49.55607 87.89928       34.35205 61.76124 25.93019 72.18840 23.04232 -10.42716 
34.68895 
1 1 1 10 8  -10 o 126.6379 12.71338 154.1546       29.06904 127.9155       
46.61941 170.8462       37.18258 108.8430 24.04361 131.7711 15.72819 -22.92805 
28.73102 
1 1 1 10 8  -7  o 179.3783 7.372517 295.0643       24.20438 311.6204       
28.73636 254.6378       44.90416 184.2781 8.520196 165.4418 14.99257 18.83627 
17.24445 
1 1 1 10 8  -4  o 420.3726 10.41016 1619.793       80.09401 1681.171       
143.7823 1592.177       96.44318 427.5227 18.37545 416.6113 12.64830 10.91144 
22.30777 
1 1 1 10 8  -1  o 628.9841 12.15169 3625.512       139.8894 3613.747       
198.2388 3637.182       197.4307 627.5135 17.26065 629.5580 17.13446 -2.044495 
24.32118 
1 1 1 10 8  2   o 278.7100 6.828343 711.2047       34.83183 684.0248       
49.40257 738.0722       49.11797 273.2600 9.877910 283.8625 9.454183 -10.60251 
13.67314 
1 1 1 10 8  5   o 276.0925 9.498841 698.8109       47.99916 679.1827       
67.05869 719.4324       68.73444 271.9431 13.47313 279.8892 13.41776 -7.946075 
19.01477 
1 1 1 10 8  8   o 330.1632 7.506414 1001.151       45.35963 1019.016       
63.93739 983.0469       64.36111 332.5237 10.50568 326.5440 10.76895 5.979614 
15.04458 
1 1 1 10 8  11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 8  14  o 27.72746 10.91393 9.260236       8.130367 8.008780       
8.491198 23.05331       28.18978 26.71577 10.92857 33.32359 15.99088 -6.607815 
19.36858 
1 1 1 10 8  17  o 11.17348 5.742548 -0.7717880E-01 8.265025 0.6579282      
8.429849 -18.32613      42.00137 11.26559 5.790414 11.39533 5.930092 
-0.1297417     8.288239 
1 1 1 10 9  -17 o 10.48829 5.460452 -34.51800      31.18186 0.000000       
0.000000 -34.51800      31.18186 ?        ?        10.48829 5.460452 0.000000 
5.460452 
1 1 1 10 9  -14 o 37.83359 17.47261 49.67286       28.31886 83.08405       
54.30197 37.19147       33.18951 34.77968 17.58101 33.54193 16.38645 1.237755 
24.03347 
1 1 1 10 9  -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 9  -8  o 132.9156 7.459361 162.9643       18.07288 158.9192       
20.87650 175.0638       36.10562 131.0530 8.754031 136.2779 14.70897 -5.224899 
17.11686 
1 1 1 10 9  -5  o 390.2346 10.27024 1396.904       73.35246 1306.004       
133.3267 1436.361       87.84177 375.6762 19.45747 395.5210 12.13453 -19.84479 
22.93120 
1 1 1 10 9  -2  o 633.3474 14.62287 3680.615       169.5052 3342.376       
297.1729 3843.729       206.3682 601.6202 26.98848 646.8669 17.43089 -45.24664 
32.12808 
1 1 1 10 9  1   o 426.3802 9.048008 1665.245       70.60873 1712.037       
100.1639 1619.025       99.55058 432.1357 12.66434 420.2160 12.94383 11.91971 
18.10879 
1 1 1 10 9  4   o 659.6185 12.76090 3993.188       154.0574 4016.295       
218.0282 3970.147       217.7121 660.5741 18.03362 656.7515 18.11228 3.822632 
25.55907 
1 1 1 10 9  7   o 352.4794 11.17947 1143.536       72.12132 1126.692       
100.5802 1161.363       103.4711 348.8871 15.75140 354.1602 15.96287 -5.273071 
22.42587 
1 1 1 10 9  10  o 137.0647 8.887509 176.3378       22.17512 171.8278       
28.98797 182.7001       34.43032 133.9551 11.94907 137.1045 13.91360 -3.149414 
18.34035 
1 1 1 10 9  13  o 17.53286 8.383389 -8.181530      7.595885 -8.181530      
7.595885 0.000000       0.000000 17.53286 8.383389 ?        ?        0.000000 
8.383389 
1 1 1 10 9  16  o 18.04193 8.729033 8.529773       8.820045 6.768404       
9.083102 37.62444       36.91610 17.41424 8.521154 17.69802 9.192485 
-0.2837849     12.53443 
1 1 1 10 10 -15 o 23.39433 11.93259 10.01458       29.29407 7.608746       
59.86827 10.77192       33.58985 23.38961 12.13958 23.45065 12.02339 
-0.6103134E-01 17.08600 
1 1 1 10 10 -12 o 58.58039 19.46224 43.65680       24.37760 87.72401       
44.74355 25.05387       29.07123 72.94296 26.25614 48.44464 20.06112 24.49832 
33.04290 
1 1 1 10 10 -9  o 50.35065 11.71132 24.76325       10.58877 24.76325       
10.58877 0.000000       0.000000 50.35065 11.71132 ?        ?        0.000000 
11.71132 
1 1 1 10 10 -6  o 193.7540 7.865533 344.3307       27.89249 258.4210       
55.33065 373.6004       32.29636 166.0004 18.52768 201.7664 8.745732 -35.76599 
20.48811 
1 1 1 10 10 -3  o 372.6925 16.06972 1276.717       109.6143 0.000000       
0.000000 1276.717       109.6143 ?        ?        372.6925 16.06972 0.000000 
16.06972 
1 1 1 10 10 0   o 179.6887 8.840410 295.7809       29.07379 335.8767       
42.37310 260.1119       39.96554 191.0062 12.18442 167.8946 13.10986 23.11156 
17.89773 
1 1 1 10 10 3   o 455.3815 9.357923 1900.551       77.99436 1863.927       
110.6369 1936.732       109.9675 450.6170 13.41480 459.3681 13.07961 -8.751068 
18.73588 
1 1 1 10 10 6   o 434.8421 12.89822 1741.063       102.6525 1697.891       
146.6579 1782.530       143.7316 427.9655 18.72355 438.7455 17.89910 -10.78003 
25.90268 
1 1 1 10 10 9   o 168.2095 8.771260 263.6734       26.91002 264.9360       
36.01344 262.0773       40.49206 167.3923 11.83116 165.7025 13.46811 1.689743 
17.92669 
1 1 1 10 10 12  o 77.22742 11.63949 61.79885       15.94096 67.41682       
19.74184 51.27281       27.02283 78.54796 14.25743 62.41640 20.47923 16.13156 
24.95342 
1 1 1 10 10 15  o 30.06468 11.60508 18.04386       9.049832 22.06254       
9.380322 -35.99132      34.39654 33.25245 12.01466 21.04528 10.85292 12.20717 
16.19067 
1 1 1 10 11 -16 o 14.92607 7.771660 58.45124       41.00751 0.000000       
0.000000 58.45124       41.00751 ?        ?        14.92607 7.771660 0.000000 
7.771660 
1 1 1 10 11 -13 o 30.99326 14.82813 1.180570       23.83796 -102.4121      
45.95200 39.32278       27.88322 27.14772 13.92891 42.29314 18.60603 -15.14542 
23.24218 
1 1 1 10 11 -10 o 66.35279 10.13689 42.47645       11.91977 35.29063       
13.08791 77.42628       28.86389 59.64640 12.39361 85.82210 18.88800 -26.17570 
22.59110 
1 1 1 10 11 -7  o 385.1376 10.26470 1369.878       72.35536 1358.113       
87.85848 1394.674       127.5543 382.6210 12.54603 384.9264 18.10543 -2.305359 
22.02747 
1 1 1 10 11 -4  o 112.5018 7.835732 116.5577       16.03348 132.5718       
34.52290 112.1536       18.10445 118.8924 16.29383 110.2256 9.054183 8.666809 
18.64047 
1 1 1 10 11 -1  f 275.4309 6.880200 694.7622       34.68344 686.2665       
49.39351 703.0253       48.71313 273.6313 9.862699 276.9632 9.609828 -3.331909 
13.77032 
1 1 1 10 11 2   o 340.3322 7.680285 1061.042       47.83974 1017.922       
67.86021 1103.646       67.45284 333.1563 11.12907 346.9343 10.62294 -13.77805 
15.38515 
1 1 1 10 11 5   o 310.3541 7.361607 882.9890       41.81562 877.3029       
59.36010 888.5899       58.91485 309.0739 10.49359 311.0710 10.34801 -1.997101 
14.73760 
1 1 1 10 11 8   o 123.9748 5.699575 141.3481       12.93255 140.1123       
18.33251 142.5722       18.24657 122.8433 8.200969 123.9459 8.087749 -1.102547 
11.51814 
1 1 1 10 11 11  o 47.73983 13.63820 23.65170       12.50972 26.95928       
15.27840 16.92387       21.79013 50.53829 15.24612 45.09722 17.83014 5.441071 
23.45971 
1 1 1 10 11 14  o 40.11995 12.79181 25.53190       10.58907 23.01892       
11.20704 46.45141       32.33498 36.85807 13.15384 33.82171 16.44516 3.036358 
21.05866 
1 1 1 10 12 -14 o 24.26022 12.26666 -18.44004      26.53843 -56.66375      
55.26727 -6.985405      30.25467 26.05868 13.45105 26.14780 13.20634 
-0.8912277E-01 18.85041 
1 1 1 10 12 -11 o 139.4227 9.012187 187.8635       22.87399 181.3869       
26.97473 204.4406       43.15596 135.2662 10.99086 135.7662 17.79619 
-0.5000458     20.91658 
1 1 1 10 12 -8  o 169.2471 6.381931 263.9779       19.76887 305.2029       
28.17599 224.0078       27.74383 181.4979 8.482018 154.8688 9.839056 26.62907 
12.99044 
1 1 1 10 12 -5  o 172.0738 7.575007 271.6493       23.85648 309.8792       
49.44141 260.0471       27.23700 182.5277 14.93041 168.0466 8.887261 14.48111 
17.37529 
1 1 1 10 12 -2  o 228.3867 6.594599 477.7646       27.56561 473.0629       
39.29825 482.3187       38.67651 227.1516 9.452551 229.3737 9.212876 -2.222137 
13.19954 
1 1 1 10 12 1   o 383.0074 8.430646 1344.249       59.09850 1321.075       
83.99532 1366.969       83.16663 379.4205 12.09556 385.9829 11.77261 -6.562439 
16.87888 
1 1 1 10 12 4   o 160.5349 5.893342 236.0933       17.31568 242.0582       
24.67536 230.3062       24.30499 162.2503 8.337570 158.2438 8.422216 4.006516 
11.85111 
1 1 1 10 12 7   o 210.8264 6.188593 408.6137       23.87950 395.9927       
33.89510 421.0512       33.64770 207.0315 8.945242 213.5562 8.608644 -6.524750 
12.41475 
1 1 1 10 12 10  o 87.04365 7.696709 71.36186       12.13532 73.56071       
13.76972 63.71368       25.68059 88.06085 8.655290 77.41972 18.39545 10.64114 
20.32995 
1 1 1 10 12 13  o 33.78047 14.09771 16.15177       14.51672 21.35018       
17.01099 2.221071       27.84714 36.31188 15.21607 31.17606 15.18190 5.135824 
21.49462 
1 1 1 10 12 16  o 14.45128 7.286172 10.62974       8.983727 11.96944       
9.276136 -9.620641      36.06453 14.61856 7.374729 13.07006 6.806489 1.548496 
10.03568 
1 1 1 10 13 -15 o 16.88019 8.747563 -29.11614      27.64679 -78.62750      
59.42869 -15.44142      31.23223 17.52244 9.124584 17.57590 9.113464 
-0.5346298E-01 12.89625 
1 1 1 10 13 -12 o 31.80143 13.11198 9.265536       12.34362 9.265536       
12.34362 0.000000       0.000000 31.80143 13.11198 ?        ?        0.000000 
13.11198 
1 1 1 10 13 -9  o 36.75482 9.477835 13.13260       6.416962 21.82268       
7.732115 -6.097347      11.50206 47.52703 9.221586 25.24120 11.45922 22.28584 
14.70888 
1 1 1 10 13 -6  o 319.8070 9.304724 944.1095       54.46278 1009.920       
105.3148 920.0843       63.63222 326.6707 17.68033 315.1599 11.03158 11.51074 
20.83962 
1 1 1 10 13 -3  o 452.0490 11.13718 1877.585       92.14443 2014.484       
168.1298 1818.813       110.1623 466.2465 19.70247 444.4904 13.54136 21.75607 
23.90724 
1 1 1 10 13 0   o 379.0149 11.52610 1318.667       79.95525 1337.472       
112.5157 1299.484       113.6403 381.1440 16.12930 375.6353 16.52942 5.508667 
23.09493 
1 1 1 10 13 3   o 395.7337 8.718755 1436.673       63.14890 1389.397       
89.59406 1483.345       89.02076 388.6470 12.59550 401.6499 12.10975 -13.00293 
17.47263 
1 1 1 10 13 6   o 276.3957 6.974606 702.5255       35.28250 733.7161       
50.30827 672.3344       49.49564 281.8093 9.753839 269.6913 10.02748 12.11804 
13.98884 
1 1 1 10 13 9   o 20.92823 8.700775 1.043444       5.499556 1.276334       
8.210235 0.8539065      7.406768 25.21965 10.56964 23.75087 10.00095 1.468782 
14.55116 
1 1 1 10 13 12  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 13 15  o 15.53106 7.746914 -3.360933      8.906164 -7.809122      
9.248542 53.40267       33.03822 14.72456 7.420005 20.02635 10.33984 -5.301791 
12.72669 
1 1 1 10 14 -13 o 19.33989 9.178293 -5.354630      8.762904 -7.985988      
12.31587 -2.656640      12.47082 21.71110 10.45713 23.64207 11.13826 -1.930964 
15.27784 
1 1 1 10 14 -10 o 71.10131 8.082815 48.42801       10.33144 52.91968       
13.93155 42.93932       15.40034 73.19623 10.71670 64.46068 13.48674 8.735550 
17.22613 
1 1 1 10 14 -7  o 144.8735 7.816430 194.3951       20.64884 199.4608       
24.07569 180.3026       40.15633 146.4655 9.025163 136.7644 16.36769 9.701111 
18.69103 
1 1 1 10 14 -4  f 182.0074 7.867504 304.3975       26.20803 290.1049       
53.36305 308.9408       30.08655 175.6494 16.80421 183.2479 8.970671 -7.598511 
19.04874 
1 1 1 10 14 -1  f 451.4439 9.464795 1870.869       78.20300 1869.402       
111.3223 1872.299       109.8832 450.5403 13.50020 450.9282 13.31422 
-0.3879700     18.96111 
1 1 1 10 14 2   o 336.4442 7.867475 1038.435       48.44587 1061.165       
69.00358 1016.341       68.03237 339.6909 11.09888 332.4270 11.18178 7.263855 
15.75492 
1 1 1 10 14 5   o 258.9555 6.789539 616.2385       32.17910 630.1980       
45.83784 602.6735       45.18540 261.3303 9.583539 255.5424 9.661102 5.787872 
13.60813 
1 1 1 10 14 8   o 126.4827 5.943169 147.4803       13.75807 148.8678       
19.75693 146.1740       19.17005 126.2934 8.598514 125.1921 8.415277 1.101257 
12.03126 
1 1 1 10 14 11  o 81.28548 6.811889 63.75986       10.04075 75.01927       
14.45266 53.25545       13.95969 86.38165 9.287396 71.36632 11.04416 15.01534 
14.43015 
1 1 1 10 14 14  o 24.92732 11.89649 10.97740       15.14585 4.800259       
17.34362 30.82232       31.08644 23.48078 11.54751 26.75682 13.49849 -3.276041 
17.76385 
1 1 1 10 15 -14 o 24.03331 12.30002 38.31253       33.56792 73.14039       
67.88522 27.04062       38.61984 23.23896 12.07770 23.06099 11.87384 0.1779766 
16.93691 
1 1 1 10 15 -11 o 56.76464 9.995357 33.84436       10.00518 28.48615       
13.35188 40.70609       15.10948 48.86235 14.12923 58.66822 14.21976 -9.805870 
20.04586 
1 1 1 10 15 -8  o 88.29703 6.907855 72.60743       11.07446 87.43121       
15.09234 55.31499       16.30067 96.49960 8.636535 75.52124 12.20974 20.97836 
14.95552 
1 1 1 10 15 -5  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 15 -2  o 148.6943 6.247474 202.8088       17.00228 179.1098       
24.37839 225.2539       23.72465 139.1857 9.628952 156.3459 8.320910 -17.16020 
12.72613 
1 1 1 10 15 1   o 83.04473 6.832822 63.69310       10.29319 62.09430       
14.50499 65.31495       14.60911 81.56786 9.920314 83.71834 9.715034 -2.150475 
13.88505 
1 1 1 10 15 4   o 150.1547 8.976077 208.5101       24.55501 242.8217       
37.27449 182.2040       32.63767 161.2711 12.73190 139.5151 12.92865 21.75603 
18.14528 
1 1 1 10 15 7   o 106.4670 8.549933 105.6777       16.51990 104.7570       
25.74198 106.3223       21.54074 104.4903 13.79788 106.0849 11.26671 -1.594627 
17.81348 
1 1 1 10 15 10  o 80.49104 6.704098 61.52380       9.786531 64.58065       
14.14307 58.71543       13.55607 80.90718 9.747183 77.05225 9.837067 3.854935 
13.84830 
1 1 1 10 15 13  o 20.41265 10.00580 -12.20951      12.68801 -13.65972      
14.49613 -7.459690      26.23458 21.38403 10.52420 27.48034 13.63884 -6.096317 
17.22721 
1 1 1 10 16 -12 o 31.31318 11.87143 11.05226       9.359249 -7.543261      
12.59095 34.01483       13.99151 23.03681 10.95285 50.01652 14.46392 -26.97971 
18.14304 
1 1 1 10 16 -9  o 14.12058 6.814572 -8.043264      5.291348 -8.082630      
6.141230 -7.929829      10.42487 15.74538 7.531285 22.59418 10.49287 -6.848795 
12.91591 
1 1 1 10 16 -6  o 97.68791 9.526828 89.30388       16.81647 103.4983       
40.18538 86.29047       18.51566 100.9649 22.33817 95.71999 10.75503 5.244926 
24.79243 
1 1 1 10 16 -3  o 218.7201 6.747625 439.4961       27.01145 439.5659       
38.89457 439.4310       37.54129 218.2768 9.735828 218.3040 9.395917 
-0.2714539E-01 13.53032 
1 1 1 10 16 0   o 196.7302 10.08711 357.6291       36.19789 403.1932       
54.63053 321.9691       48.32969 207.9010 14.44694 185.7054 14.33021 22.19556 
20.34869 
1 1 1 10 16 3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 16 6   o 129.7976 6.080403 155.0168       14.44466 167.2121       
20.75211 143.5551       20.11831 134.2008 8.492671 124.2131 8.908602 9.987671 
12.30807 
1 1 1 10 16 9   o 143.3073 6.142842 191.5124       16.11188 207.2697       
23.36136 177.2180       22.25048 147.4874 8.692792 136.1611 8.978889 11.32631 
12.49740 
1 1 1 10 16 12  o 24.56181 10.85190 1.816067       9.583290 2.170654       
10.42605 -0.1150740     24.33130 25.45775 11.27979 31.75506 15.13379 -6.297312 
18.87498 
1 1 1 10 17 -13 o 41.14069 13.36085 32.02468       11.51290 26.35063       
16.66286 37.20771       15.92556 30.69688 13.87814 36.84633 15.00751 -6.149445 
20.44084 
1 1 1 10 17 -10 o 64.25169 9.039766 41.58585       10.33645 36.75997       
13.81271 47.72778       15.58271 57.32800 13.40423 65.54813 13.44016 -8.220127 
18.98187 
1 1 1 10 17 -7  o 41.19846 10.15165 16.55170       7.605110 22.21645       
9.802844 7.987857       12.05303 47.57932 11.40536 34.67117 13.39021 12.90815 
17.58920 
1 1 1 10 17 -4  o 156.6755 8.052813 226.8195       23.01369 281.2304       
52.07316 213.6124       25.65515 171.9331 16.76118 151.7907 9.279223 20.14235 
19.15832 
1 1 1 10 17 -1  o 55.06595 9.351877 28.70592       9.088071 18.46678       
12.55336 39.98260       13.17404 44.67704 13.88538 64.81325 11.52819 -20.13621 
18.04725 
1 1 1 10 17 2   o 22.39378 9.664203 -0.7929041     7.222805 -12.93319      
10.29365 10.98143       10.13732 20.84742 9.909410 36.21228 12.54355 -15.36487 
15.98553 
1 1 1 10 17 5   o 200.2491 6.498430 369.0520       23.81701 393.1512       
34.25540 346.5005       33.13712 206.1283 9.079939 193.4464 9.359353 12.68199 
13.04005 
1 1 1 10 17 8   o 188.1384 6.432703 329.1993       22.15029 348.8858       
31.95421 310.9900       30.73202 192.1542 9.085937 181.0680 9.304884 11.08617 
13.00520 
1 1 1 10 17 11  o 29.75207 10.42790 9.042114       7.015974 1.019024       
11.62277 13.64152       8.800143 26.82863 11.89728 35.09628 11.69503 -8.267651 
16.68290 
1 1 1 10 17 14  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 18 -11 o 19.88413 9.106175 -2.919427      7.469726 4.705369       
9.251749 -17.19685      12.66003 26.81534 11.22812 20.68479 10.10848 6.130550 
15.10801 
1 1 1 10 18 -8  o 91.83323 8.195593 80.52515       13.63016 77.44843       
17.92111 84.74717       20.99328 88.41949 11.33508 91.57761 12.88120 -3.158127 
17.15836 
1 1 1 10 18 -5  o 112.9002 8.865995 118.8578       18.17287 71.82073       
44.15393 128.4508       19.94009 83.42860 26.05971 117.2700 9.368547 -33.84142 
27.69257 
1 1 1 10 18 -2  o 144.5841 6.474454 192.0900       17.13294 200.4400       
24.78141 184.4444       23.71315 147.0960 9.251990 141.0845 9.234303 6.011490 
13.07179 
1 1 1 10 18 1   o 178.9005 6.551950 294.0420       21.45312 310.0507       
30.96388 279.2628       29.75104 183.1174 9.269026 173.7401 9.390948 9.377289 
13.19488 
1 1 1 10 18 4   o 202.2191 6.591948 376.3511       24.39744 348.7808       
34.98555 402.4517       34.04025 193.7397 9.899517 208.6237 8.914986 -14.88396 
13.32206 
1 1 1 10 18 7   o 91.33821 6.853760 77.95482       11.37396 80.57410       
16.70480 75.69106       15.52981 91.78523 10.11175 89.09089 9.679870 2.694344 
13.99812 
1 1 1 10 18 10  o 45.02248 9.994474 21.18139       8.020844 10.91833       
12.53860 28.28997       10.43523 34.62834 13.57774 51.34307 11.40170 -16.71473 
17.73003 
1 1 1 10 18 13  o 23.03974 10.72845 9.322894       11.01553 19.57345       
11.89006 -52.76990      29.26382 27.65652 12.15883 19.20799 9.909809 8.448534 
15.68571 
1 1 1 10 19 -12 o 24.89878 10.76744 7.304062       9.003318 19.10076       
11.66874 -10.05063      14.15311 32.51641 12.98684 20.87516 10.29779 11.64125 
16.57415 
1 1 1 10 19 -9  o 59.72099 11.93947 37.48001       12.59414 33.10364       
13.54599 65.37814       34.20119 55.06215 13.53674 67.60334 23.05476 -12.54119 
26.73510 
1 1 1 10 19 -6  o 123.7112 6.884514 142.5059       15.52629 138.3103       
21.84084 146.7924       22.07603 120.7400 9.972739 124.4979 9.766729 -3.757858 
13.95867 
1 1 1 10 19 -3  f 43.75058 11.25937 18.48817       9.068578 22.87559       
12.95174 14.26851       12.70172 48.72334 13.86249 40.71296 14.04426 8.010380 
19.73347 
1 1 1 10 19 0   o 33.00334 11.38602 9.184813       8.348620 6.770156       
11.76528 11.63380       11.84862 33.90129 13.19113 37.96684 13.52772 -4.065544 
18.89457 
1 1 1 10 19 3   f 52.76167 9.823290 26.61357       9.136947 31.79753       
13.17497 21.81006       12.68230 57.20869 12.89173 47.65952 13.76720 9.549175 
18.86087 
1 1 1 10 19 6   o 27.35807 10.61799 4.697553       7.607939 -7.614669      
11.05386 15.77939       10.48701 23.87157 10.98562 40.54808 12.70587 -16.67651 
16.79652 
1 1 1 10 19 9   o 78.79250 7.606911 60.06076       10.83349 57.40394       
16.32271 62.15254       14.48340 73.79961 12.53279 78.44716 10.33946 -4.647545 
16.24732 
1 1 1 10 19 12  o 21.10401 9.494372 2.320082       7.687883 13.14663       
13.00272 -3.498814      9.532557 28.37343 12.58297 19.69920 9.411512 8.674231 
15.71330 
1 1 1 10 20 -10 o 38.90815 11.90394 17.30568       9.267551 3.735127       
11.90769 38.15409       14.75928 28.48792 12.35120 55.64103 14.38674 -27.15311 
18.96129 
1 1 1 10 20 -7  o 68.86168 10.97429 47.15849       13.36703 47.88529       
14.65648 43.56468       32.59119 68.85213 12.07072 61.29464 22.35692 7.557495 
25.40736 
1 1 1 10 20 -4  o 86.97576 7.810648 70.72342       12.30096 72.19923       
17.58041 69.30786       17.21764 86.90484 11.32176 85.11564 11.33412 1.789200 
16.02013 
1 1 1 10 20 -1  o 37.74566 11.66472 13.28156       8.873412 23.05102       
12.48425 3.307091       12.61456 48.80241 13.51444 32.21104 13.26495 16.59137 
18.93671 
1 1 1 10 20 2   o 134.0630 6.593022 165.5945       16.17715 158.6745       
23.26052 172.0773       22.51364 130.3432 9.822597 135.9542 9.100384 -5.610992 
13.39031 
1 1 1 10 20 5   o 40.89150 11.19988 16.39878       8.628924 7.325580       
12.36660 25.00766       12.04601 34.28726 13.47159 50.07873 13.02107 -15.79147 
18.73584 
1 1 1 10 20 8   o 69.00996 11.96994 48.79895       14.57052 44.44484       
26.89017 50.60868       17.33608 60.47210 20.44351 68.86266 14.22569 -8.390568 
24.90597 
1 1 1 10 20 11  o 41.70609 11.32740 22.20018       8.870178 40.39322       
14.71885 11.82483       11.11534 51.25876 14.83856 30.52563 12.49732 20.73313 
19.40015 
1 1 1 10 21 -11 o 43.70115 13.09201 29.64748       11.29496 19.91815       
14.81323 43.16031       17.45747 32.66857 13.96426 44.61450 16.34896 -11.94593 
21.50090 
1 1 1 10 21 -8  o 55.52189 10.24948 31.18058       10.03167 28.20435       
13.44082 34.92349       15.07288 50.95100 13.98760 56.43663 14.51138 -5.485626 
20.15523 
1 1 1 10 21 -5  o 88.01722 10.43855 74.78641       16.48801 3.674159       
46.49763 85.01412       17.63389 53.06887 23.64989 93.91066 10.43596 -40.84179 
25.85008 
1 1 1 10 21 -2  o 95.47054 9.225077 85.71615       15.91851 91.08830       
18.88895 72.54993       29.57084 98.00040 10.70517 84.06185 19.58381 13.93855 
22.31874 
1 1 1 10 21 1   o 38.98983 11.72786 14.45811       9.050316 10.81685       
12.76531 18.13816       12.83312 37.63628 13.94761 43.98346 14.08836 -6.347176 
19.82467 
1 1 1 10 21 4   o 38.74894 14.90186 10.85628       14.87957 -10.45737      
26.02740 21.20415       18.13541 37.88069 17.21296 47.82641 16.76536 -9.945721 
24.02839 
1 1 1 10 21 7   o 56.20090 13.37958 32.94350       13.56431 31.50497       
17.49202 35.11331       21.48288 53.92666 16.32335 56.24205 18.25036 -2.315388 
24.48524 
1 1 1 10 21 10  o 34.50718 11.34625 14.09757       8.293213 20.86863       
14.04186 10.47056       10.27711 38.95250 14.59010 31.04809 12.25471 7.904413 
19.05384 
1 1 1 10 22 -9  f 45.48904 11.55891 23.62037       9.643197 22.28611       
12.60917 25.50028       14.96703 42.31205 13.99430 44.09774 15.24337 -1.785686 
20.69302 
1 1 1 10 22 -6  o 89.83758 7.932548 76.69440       12.90907 68.98959       
17.70726 85.43463       18.85955 83.25671 11.96421 93.17303 11.28991 -9.916321 
16.45006 
1 1 1 10 22 -3  o 127.0285 7.039577 150.4866       16.30253 164.7133       
23.68664 137.6817       22.47182 131.7388 9.896150 120.1969 10.31489 11.54189 
14.29443 
1 1 1 10 22 0   o 145.8391 6.978747 197.1732       18.62772 180.2246       
26.63689 213.3952       26.05975 137.8915 10.63668 150.6194 9.501948 -12.72794 
14.26275 
1 1 1 10 22 3   o 65.96555 9.153936 41.61531       10.75393 59.08460       
15.74928 26.35563       14.71960 78.01881 11.36315 51.17710 14.84587 26.84171 
18.69549 
1 1 1 10 22 6   o 58.25918 9.924434 33.34454       10.20294 35.58884       
14.90877 31.36747       13.99301 58.49393 14.09267 54.95466 13.90203 3.539272 
19.79570 
1 1 1 10 22 9   o 54.41314 10.49013 32.32679       10.06831 17.12538       
15.72216 42.89479       13.10892 37.96659 15.10274 61.29301 12.11496 -23.32641 
19.36143 
1 1 1 10 23 -7  o 86.90888 8.197434 73.58977       12.88515 86.12352       
17.81243 59.83197       18.66195 92.14351 10.76502 73.94129 14.30717 18.20222 
17.90476 
1 1 1 10 23 -4  o 89.09697 8.819793 75.47749       14.19344 83.98789       
18.79605 64.18613       21.65032 92.97475 11.27641 79.09814 15.50941 13.87662 
19.17548 
1 1 1 10 23 -1  o 121.1479 7.200778 136.9092       15.89442 138.9513       
22.86453 134.9996       22.11064 120.8080 10.44360 119.1558 10.23802 1.652168 
14.62484 
1 1 1 10 23 2   o 88.47860 9.865219 74.68966       15.70347 55.60293       
20.85793 99.66528       23.85962 73.81528 15.90785 100.8520 13.24662 -27.03671 
20.70103 
1 1 1 10 23 5   o 48.76122 16.06906 24.16292       16.63065 14.94886       
31.57954 27.69899       19.56325 49.24561 20.68878 51.84198 17.43773 -2.596371 
27.05734 
1 1 1 10 23 8   o 37.60505 12.20195 15.77652       9.603078 15.16451       
14.54516 16.24943       12.78590 37.51429 14.64747 38.03958 13.98366 
-0.5252914     20.25071 
1 1 1 10 24 -8  o 23.39538 10.47266 -0.2462481     9.227268 3.258201       
11.84297 -5.660127      14.71990 27.62055 12.13907 25.92167 12.17743 1.698874 
17.19438 
1 1 1 10 24 -5  o 70.49792 7.713643 47.58252       9.790387 56.46285       
12.01359 30.02291       16.89334 76.40199 8.749031 52.64196 16.06554 23.76003 
18.29337 
1 1 1 10 24 -2  o 56.54636 10.68601 31.31935       10.65407 45.63566       
15.06795 17.00614       15.06632 67.82631 12.60191 43.25134 15.27100 24.57497 
19.79928 
1 1 1 10 24 1   o 52.85801 11.42623 27.59841       10.73186 40.91906       
15.27785 14.62331       15.07839 63.92647 13.48224 41.53947 15.19840 22.38700 
20.31655 
1 1 1 10 24 4   o 30.91512 11.94279 6.711805       9.590096 3.439205       
13.90213 9.683013       13.24650 32.62143 13.71696 36.18653 14.02011 -3.565109 
19.61424 
1 1 1 10 24 7   o 19.83927 9.299190 -6.554929      8.502483 -15.09377      
12.60840 0.5666192      11.51456 21.76546 10.50784 27.00274 11.91455 -5.237272 
15.88619 
1 1 1 10 25 -6  o 31.69442 11.83998 9.433486       9.235169 13.13683       
12.22516 4.511072       14.09439 36.09142 13.59493 31.41718 13.52932 4.674244 
19.17980 
1 1 1 10 25 -3  o 138.9358 7.468267 182.3147       18.92108 189.7333       
27.27384 175.4315       26.27122 139.4496 10.76958 134.0426 10.80013 5.406967 
15.25210 
1 1 1 10 25 0   o 84.40054 8.660128 67.81237       13.18805 61.91090       
18.56096 73.82943       18.74181 78.56532 13.38807 86.55997 12.16587 -7.994659 
18.09002 
1 1 1 10 25 3   f 20.46264 9.594511 -8.320354      9.063704 -18.28264      
12.80928 1.669134       12.82676 21.89807 10.57650 30.37284 12.98889 -8.474764 
16.75033 
1 1 1 10 25 6   o 22.09721 10.06346 -3.402083      8.959936 -15.58206      
12.71710 8.603842       12.62591 21.81785 10.53791 32.93695 13.38298 -11.11910 
17.03384 
1 1 1 10 26 -4  o 77.72705 20.68442 78.93237       29.94287 61.39917       
59.29012 84.93519       34.69201 60.13933 26.76028 77.53810 22.87754 -17.39877 
35.20646 
1 1 1 10 26 -1  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 26 2   f 48.84727 18.03007 24.95581       21.28949 -8.764999      
43.50652 35.57262       24.41195 45.54367 21.24539 55.68139 19.45517 -10.13771 
28.80747 
1 1 1 10 26 5   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 10 27 -2  o 42.37140 17.96654 14.08165       24.17364 -40.76579      
49.75851 31.02597       27.65676 40.47491 19.83466 50.97853 20.10903 -10.50362 
28.24512 
1 1 1 10 27 1   f 43.60357 17.68530 17.42824       22.00453 -28.76527      
45.88599 31.22366       25.07593 41.27264 19.95434 51.56423 19.45981 -10.29158 
27.87221 
1 1 1 11 1  -17 f 15.87748 8.077752 8.626191       12.76608 -100.1911      
56.93981 14.38562       13.09956 14.74068 7.675849 16.62202 8.428258 -1.881347 
11.39974 
1 1 1 11 1  -14 o 74.00784 12.02284 61.35712       15.72628 53.19786       
44.00463 62.55180       16.83828 49.97951 22.57837 73.68345 12.95899 -23.70394 
26.03302 
1 1 1 11 1  -11 o 153.3631 6.252366 217.1062       17.54986 282.2669       
48.14219 207.1198       18.84676 170.4849 15.60178 149.6585 6.880607 20.82635 
17.05164 
1 1 1 11 1  -8  o 331.1594 11.50374 1007.808       69.72437 971.7467       
101.0490 1040.580       96.33041 323.9205 17.10518 335.8989 15.66919 -11.97833 
23.19721 
1 1 1 11 1  -5  o 674.8354 15.17440 4179.644       187.4208 4072.649       
229.7735 4392.349       323.9724 665.6144 18.86118 689.9310 25.65630 -24.31665 
31.84320 
1 1 1 11 1  -2  o 324.8135 11.28513 968.1088       67.08866 968.1088       
67.08866 0.000000       0.000000 324.8135 11.28513 ?        ?        0.000000 
11.28513 
1 1 1 11 1  1   o 135.1191 5.548018 167.1859       13.72028 128.9165       
21.20704 194.7357       17.99342 118.1535 9.897940 145.8046 6.742703 -27.65111 
11.97636 
1 1 1 11 1  4   o 419.5187 7.740245 1612.018       59.43119 1684.695       
78.34333 1513.500       91.21403 428.7441 9.983790 406.2226 12.26843 22.52145 
15.81741 
1 1 1 11 1  7   o 271.5959 8.392399 675.9954       41.71744 671.1992       
52.75692 683.9987       68.14999 270.5127 10.65573 272.5353 13.70637 -2.022614 
17.36114 
1 1 1 11 1  10  o 127.8328 6.166549 150.0616       14.42756 139.1096       
16.38814 187.7944       30.41893 122.7767 7.326367 141.8765 11.82216 -19.09978 
13.90824 
1 1 1 11 1  13  o 29.03222 11.95839 4.347533       10.25463 4.978008       
11.54500 1.990631       22.32191 30.65053 12.66321 37.12902 16.47525 -6.478493 
20.77957 
1 1 1 11 1  16  o 22.17784 10.78919 15.50862       13.96626 11.99955       
14.88375 41.36697       40.40327 21.17107 10.46550 21.37434 11.04930 
-0.2032681     15.21886 
1 1 1 11 2  -18 o 9.425145 4.899586 57.48764       34.91508 0.000000       
0.000000 57.48764       34.91508 ?        ?        9.425145 4.899586 0.000000 
4.899586 
1 1 1 11 2  -15 o 54.02259 11.90293 41.67086       11.45141 -30.15247      
44.59171 46.74199       11.84878 25.90238 13.31351 57.96897 11.57315 -32.06659 
17.64050 
1 1 1 11 2  -12 o 234.2644 11.54167 534.1720       49.48611 590.3544       
77.39349 495.3162       64.36240 235.8879 18.06357 218.9897 16.17275 16.89818 
24.24562 
1 1 1 11 2  -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 11 2  -6  o 699.5639 15.64394 4494.820       200.3004 4437.849       
245.3063 4608.792       346.9604 694.4588 19.29985 705.8879 26.85565 -11.42914 
33.07129 
1 1 1 11 2  -3  o 352.8041 11.19899 1141.229       72.31374 1240.495       
103.6390 1047.051       100.9482 367.5160 15.40773 337.5712 16.33897 29.94476 
22.45797 
1 1 1 11 2  0   o 529.0554 14.67345 2572.414       142.0829 2968.406       
213.1566 2255.792       190.6011 567.1588 20.53457 494.3077 21.06782 72.85110 
29.41975 
1 1 1 11 2  3   o 600.7682 10.71424 3308.638       117.8085 3332.063       
154.0367 3275.626       182.8591 602.5242 13.96823 597.0156 16.73488 5.508606 
21.79834 
1 1 1 11 2  6   o 645.0249 11.18271 3814.512       132.0176 3960.588       
172.4963 3607.970       205.1139 656.8652 14.34812 626.4122 17.89067 30.45300 
22.93348 
1 1 1 11 2  9   o 360.6857 8.320328 1194.977       54.92597 1174.411       
63.67896 1254.740       108.5536 357.3224 9.737049 367.7082 16.12993 -10.38580 
18.84104 
1 1 1 11 2  12  o 61.59057 8.651956 36.57084       9.483990 34.95081       
10.24669 46.25384       25.05103 59.81258 9.691774 64.38631 19.54457 -4.573734 
21.81560 
1 1 1 11 2  15  o 21.82198 10.41319 -1.448851      11.59696 3.085638       
12.41361 -32.55035      32.51055 23.85377 11.19855 24.10690 12.31896 
-0.2531281     16.64825 
1 1 1 11 2  18  o 9.085475 4.731022 -4.876490      15.70040 -4.876490      
15.70040 0.000000       0.000000 9.085475 4.731022 ?        ?        0.000000 
4.731022 
1 1 1 11 3  -16 o 33.01300 12.91253 33.06152       11.31875 -5.784030      
54.53785 34.81001       11.57069 19.87773 10.33793 33.68367 13.08850 -13.80594 
16.67878 
1 1 1 11 3  -13 o 60.71191 18.07567 44.89887       21.58027 83.32660       
39.93647 29.05058       25.64711 73.86798 24.91429 50.01902 19.47227 23.84896 
31.62106 
1 1 1 11 3  -10 o 149.7590 10.60451 209.1217       28.87850 208.9851       
44.91688 209.2179       37.70417 147.6385 16.92864 148.7780 14.01163 -1.139496 
21.97509 
1 1 1 11 3  -7  o 662.2026 18.61542 4047.049       225.6172 4023.208       
321.4480 4070.198       316.7458 657.3171 26.71945 661.3778 26.16693 -4.060669 
37.39835 
1 1 1 11 3  -4  o 808.5769 18.18280 6005.119       269.0857 5907.478       
331.3507 6194.222       461.1294 801.1744 22.59708 818.4045 30.78551 -17.23010 
38.18869 
1 1 1 11 3  -1  o 388.7877 11.86030 1386.314       84.39496 1345.591       
119.8762 1426.334       118.8356 382.5781 17.12003 393.9554 16.48128 -11.37732 
23.76401 
1 1 1 11 3  2   o 709.1684 27.24216 4648.131       353.5895 0.000000       
0.000000 4648.131       353.5895 ?        ?        709.1684 27.24216 0.000000 
27.24216 
1 1 1 11 3  5   o 404.3366 8.444341 1497.420       62.49097 1547.884       
88.40099 1447.014       88.35020 410.9253 11.75400 397.2875 12.15050 13.63776 
16.90536 
1 1 1 11 3  8   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 11 3  11  o 35.77028 10.65367 12.28929       7.495639 11.15016       
8.166834 18.37736       18.88026 34.67660 11.25258 46.31401 16.99753 -11.63742 
20.38471 
1 1 1 11 3  14  o 33.49099 11.16751 12.71411       8.023674 11.76640       
8.444937 21.50856       25.72556 32.44485 11.43547 39.73138 17.65566 -7.286537 
21.03550 
1 1 1 11 3  17  o 12.53893 6.472393 -18.79493      12.79696 -18.79493      
12.79696 0.000000       0.000000 12.53893 6.472393 ?        ?        0.000000 
6.472393 
1 1 1 11 4  -17 o 13.13600 6.641105 0.7722032      7.764078 91.50916       
61.62930 -0.6911107     7.826433 14.10952 7.343682 12.86470 6.522186 1.244818 
9.821841 
1 1 1 11 4  -14 o 29.67648 14.07555 -3.119682      20.54989 1.789651       
41.23534 -4.741835      23.70306 36.01115 17.72819 30.62229 14.68629 5.388865 
23.02120 
1 1 1 11 4  -11 o 225.3724 11.26860 484.1397       46.48140 516.2576       
72.01329 461.2034       60.85566 225.9129 17.55444 215.7247 15.51684 10.18816 
23.42928 
1 1 1 11 4  -8  o 36.05062 14.30809 6.325789       14.08171 -10.16799      
22.79658 16.50231       17.90644 36.69225 16.44033 46.10193 16.60840 -9.409676 
23.36928 
1 1 1 11 4  -5  o 225.6460 8.201061 466.3573       33.86928 460.4799       
43.04327 475.9126       54.88247 224.1563 10.49170 227.4001 13.24399 -3.243866 
16.89613 
1 1 1 11 4  -2  o 672.3089 18.40090 4151.034       226.4207 4334.081       
321.6427 3971.219       318.7909 685.8331 25.62400 656.3325 26.53833 29.50055 
36.89000 
1 1 1 11 4  1   o 1068.288 19.85463 10488.23       388.2028 10384.54       
549.1708 10591.79       548.8326 1060.678 28.28885 1071.306 27.99096 -10.62793 
39.79640 
1 1 1 11 4  4   o 170.1367 7.696848 265.0657       23.96731 0.000000       
0.000000 265.0657       23.96731 ?        ?        170.1367 7.696848 0.000000 
7.696848 
1 1 1 11 4  7   o 151.9167 7.865379 212.1192       21.79430 193.6438       
29.79620 233.3769       31.96115 144.7736 11.33562 159.0498 11.04800 -14.27625 
15.82892 
1 1 1 11 4  10  o 52.04914 9.048291 25.80072       8.306729 28.40355       
9.265915 15.14536       18.74772 54.55110 9.632826 45.02270 16.85957 9.528400 
19.41743 
1 1 1 11 4  13  o 56.37546 9.042492 31.85716       9.014726 35.79912       
9.616126 3.266738       25.89729 59.80806 9.069288 38.64826 17.40286 21.15980 
19.62426 
1 1 1 11 4  16  o 18.08113 8.951082 0.4536132      11.03261 0.4536132      
11.03261 0.000000       0.000000 18.08113 8.951082 ?        ?        0.000000 
8.951082 
1 1 1 11 5  -18 o ?        ?        -5.407028      32.08441 0.000000       
0.000000 -5.407028      32.08441 ?        ?        ?        ?        0.000000 
?        
1 1 1 11 5  -15 f 29.67906 14.54123 43.86764       26.70371 23.37827       
53.44302 50.68531       30.82795 25.46623 13.14859 29.31918 14.59017 -3.852947 
19.64073 
1 1 1 11 5  -12 o 36.36048 16.21194 -2.011713      21.87881 0.000000       
0.000000 -2.011713      21.87881 ?        ?        36.36048 16.21194 0.000000 
16.21194 
1 1 1 11 5  -9  o 98.16709 12.00248 90.52595       21.11564 99.86949       
33.27172 84.22466       27.32334 101.5444 18.58737 93.57010 16.56070 7.974274 
24.89471 
1 1 1 11 5  -6  o 130.6608 15.79822 159.3051       37.01269 159.3051       
37.01269 0.000000       0.000000 130.6608 15.79822 ?        ?        0.000000 
15.79822 
1 1 1 11 5  -3  o 290.6396 10.20842 773.8148       54.30273 826.0336       
78.03050 724.7756       75.61765 300.1410 14.20466 280.7346 14.76891 19.40640 
20.49129 
1 1 1 11 5  0   o 735.2526 16.28403 4959.379       219.1325 4718.692       
381.2192 5078.151       267.7966 715.2470 29.12127 743.5817 19.67741 -28.33466 
35.14611 
1 1 1 11 5  3   o 890.4615 16.71652 7276.313       272.4391 7061.828       
385.1429 7491.119       385.4312 875.9500 24.02339 902.3262 23.33861 -26.37622 
33.49349 
1 1 1 11 5  6   o 510.5364 14.45127 2395.725       135.0334 2326.033       
189.8654 2467.058       192.0860 501.9085 20.66869 516.9810 20.30079 -15.07248 
28.97096 
1 1 1 11 5  9   o 70.31209 7.460845 45.95625       9.454528 51.76501       
10.79545 26.83419       19.58693 74.58464 8.035134 54.07901 17.41389 20.50563 
19.17829 
1 1 1 11 5  12  o 29.25212 10.64783 7.147888       7.387204 6.074340       
7.896677 14.67151       20.90485 28.60418 10.89007 43.39230 17.36416 -14.78812 
20.49653 
1 1 1 11 5  15  o 22.63110 10.58865 5.180365       10.93904 5.180365       
10.93904 0.000000       0.000000 22.63110 10.58865 ?        ?        0.000000 
10.58865 
1 1 1 11 5  18  o 8.353127 4.348907 29.56711       19.33204 29.56711       
19.33204 0.000000       0.000000 8.353127 4.348907 ?        ?        0.000000 
4.348907 
1 1 1 11 6  -16 f 19.92859 10.26691 26.69032       29.52152 -8.205589      
61.21780 37.26453       33.69881 18.84360 9.809725 20.12302 10.39165 -1.279423 
14.29045 
1 1 1 11 6  -13 f 36.36354 15.95649 7.423584       20.39220 36.67297       
38.62164 -3.882652      24.01217 50.27313 22.01221 34.26743 15.91760 16.00571 
27.16445 
1 1 1 11 6  -10 o 60.18865 16.68827 36.38753       19.02413 30.04581       
30.93118 40.24614       24.12728 58.59190 21.71161 63.14950 19.18344 -4.557594 
28.97237 
1 1 1 11 6  -7  o 328.0114 9.937574 987.8622       59.65923 1003.454       
75.88026 962.6218       96.54601 330.2642 12.55333 322.4667 16.41264 7.797455 
20.66303 
1 1 1 11 6  -4  o 172.4139 9.191270 273.1087       28.89921 283.1641       
42.41538 264.3963       39.48146 175.1973 13.32775 169.3096 12.83650 5.887695 
18.50418 
1 1 1 11 6  -1  o 659.2075 14.68006 3984.389       177.1162 4181.382       
309.7935 3888.731       215.8779 674.0553 25.11126 650.9174 18.12066 23.13794 
30.96665 
1 1 1 11 6  2   o 724.3897 13.80118 4810.633       182.9772 4871.797       
259.0033 4749.690       258.5349 728.3394 19.42957 719.1259 19.64291 9.213562 
27.62883 
1 1 1 11 6  5   o 336.9097 8.697999 1040.107       53.63413 1042.289       
65.51749 1035.676       93.38541 337.1539 10.61746 335.7372 15.19746 1.416626 
18.53897 
1 1 1 11 6  8   o 166.5409 6.579275 254.4011       20.05429 243.2618       
23.88431 281.0222       36.92294 162.7633 8.017666 174.2304 11.64589 -11.46715 
14.13894 
1 1 1 11 6  11  o 107.4667 6.938762 107.9678       13.57495 103.6982       
15.40317 122.8188       28.72761 104.9166 8.083816 110.9571 14.49228 -6.040512 
16.59440 
1 1 1 11 6  14  f 55.63082 13.31707 42.20567       13.37892 34.39426       
14.66511 80.96930       32.66878 46.49439 15.07808 51.05922 21.21502 -4.564827 
26.02740 
1 1 1 11 6  17  o 11.49557 5.907860 -2.644785      8.737943 -4.497796      
8.934569 38.07028       41.88054 11.32990 5.827338 12.38069 6.446349 -1.050790 
8.689838 
1 1 1 11 7  -17 o 11.00436 5.730805 -38.29469      28.87589 0.000000       
0.000000 -38.29469      28.87589 ?        ?        11.00436 5.730805 0.000000 
5.730805 
1 1 1 11 7  -14 o 33.06794 15.62604 21.74030       24.88358 21.15650       
48.41810 21.94985       29.00755 32.35178 16.38209 32.83613 15.87307 
-0.4843521     22.81068 
1 1 1 11 7  -11 o 84.74922 24.64285 84.35182       40.51426 84.35182       
40.51426 0.000000       0.000000 84.74922 24.64285 ?        ?        0.000000 
24.64285 
1 1 1 11 7  -8  o 370.9432 9.648860 1266.971       65.50763 1243.760       
79.60848 1315.649       115.2844 366.9568 11.85321 375.6811 16.76652 -8.724335 
20.53326 
1 1 1 11 7  -5  o 369.6117 12.13815 1253.868       82.11203 1399.544       
119.0113 1121.519       113.4370 389.9836 16.67376 348.5175 17.84353 41.46613 
24.42142 
1 1 1 11 7  -2  o 720.7817 15.90830 4767.083       209.8631 5054.321       
367.2713 4627.828       255.7236 740.2918 27.10664 709.6703 19.68819 30.62152 
33.50216 
1 1 1 11 7  1   o 523.5109 10.57735 2510.735       101.3470 2506.767       
143.6632 2514.665       142.9917 522.8096 15.01390 523.6396 14.92004 
-0.8300781     21.16660 
1 1 1 11 7  4   o 238.9791 6.258498 522.9507       27.37401 550.3920       
38.83157 495.8428       38.59491 245.1014 8.656271 232.6256 9.064921 12.47580 
12.53411 
1 1 1 11 7  7   o 301.8724 7.094019 835.5571       39.19442 858.2828       
55.36815 812.7308       55.49060 305.6671 9.896986 297.4106 10.19423 8.256500 
14.20819 
1 1 1 11 7  10  o 161.0764 6.784895 240.2694       20.00246 233.0941       
23.30165 260.3640       38.99437 158.0676 8.081457 164.6308 13.04831 -6.563156 
15.34824 
1 1 1 11 7  13  o 19.92804 8.980015 -1.971180      6.910442 -3.059371      
7.265875 8.342059       22.36830 19.77648 9.028129 36.72590 16.38230 -16.94942 
18.70526 
1 1 1 11 7  16  o 22.41905 10.28609 16.96000       9.591650 17.26630       
9.953142 12.97168       35.91604 22.22972 10.29868 18.27751 9.484485 3.952209 
14.00066 
1 1 1 11 8  -15 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 11 8  -12 o 101.3282 15.63252 112.1589       28.05866 124.8026       
46.97675 105.1465       34.98470 92.43324 26.43644 91.83147 21.23826 0.6017761 
33.91090 
1 1 1 11 8  -9  o 100.5776 8.067307 94.20824       14.72542 86.05139       
16.88198 120.1564       30.11035 95.69917 9.775694 111.4722 15.15101 -15.77307 
18.03101 
1 1 1 11 8  -6  o 195.5893 10.09198 352.1075       36.00371 342.7882       
54.04777 359.5421       48.27390 192.2214 15.49429 197.2138 13.45450 -4.992355 
20.52064 
1 1 1 11 8  -3  o 296.1965 10.66761 804.1998       57.83031 830.7145       
83.65437 779.9301       80.03450 300.3933 15.26583 291.0643 15.07548 9.329041 
21.45498 
1 1 1 11 8  0   o 392.2137 8.471198 1408.877       60.81013 1321.298       
86.18653 1495.695       85.81171 379.6533 12.40349 403.9754 11.60602 -24.32211 
16.98665 
1 1 1 11 8  3   f 492.3225 9.969750 2221.323       89.83434 2292.616       
127.2958 2150.589       126.7956 499.8152 13.91542 484.0462 14.31228 15.76901 
19.96197 
1 1 1 11 8  6   o 36.96133 9.119992 13.03205       6.131619 8.846568       
8.695099 17.17225       8.647932 33.08739 11.60821 42.45586 11.02960 -9.368473 
16.01257 
1 1 1 11 8  9   o 66.24062 6.565082 40.84478       7.854446 53.46771       
11.19132 28.59148       11.02625 75.56013 8.225324 54.29975 11.45514 21.26039 
14.10234 
1 1 1 11 8  12  o 58.96495 9.141500 34.42258       9.546153 35.30578       
10.39609 29.67409       24.10559 59.35044 9.920751 51.21725 19.12962 8.133190 
21.54910 
1 1 1 11 8  15  o 39.52344 12.56310 29.34298       10.21978 24.89935       
10.68764 76.78950       34.92328 34.26573 12.74956 29.62584 14.86005 4.639887 
19.57990 
1 1 1 11 9  -16 o 16.52937 8.584738 45.64343       31.85736 10.23585       
65.42972 56.64560       36.47256 15.61250 8.129337 16.50154 8.580005 
-0.8890495     11.81959 
1 1 1 11 9  -13 o 55.36686 20.77436 62.49656       28.49258 91.29435       
49.66602 48.36942       34.78620 51.16397 23.44940 45.98352 20.47677 5.180447 
31.13154 
1 1 1 11 9  -10 o 114.5596 8.522691 123.2971       17.74179 128.9961       
20.87190 108.4549       33.68283 116.6860 9.865599 102.5942 18.62407 14.09186 
21.07572 
1 1 1 11 9  -7  o 201.7258 10.52845 375.9906       38.73699 336.5150       
58.20596 407.3754       51.89956 189.3339 16.97732 209.3416 13.61976 -20.00771 
21.76527 
1 1 1 11 9  -4  o 546.7186 12.79563 2744.574       128.0366 2764.289       
227.3746 2735.419       154.9361 546.6946 22.72421 545.3721 15.52213 1.322449 
27.51956 
1 1 1 11 9  -1  o 1085.582 28.94192 10908.72       575.0402 10719.65       
814.7086 11096.42       811.7588 1069.656 41.61501 1088.821 40.73447 -19.16553 
58.23320 
1 1 1 11 9  2   o 458.7490 9.477422 1928.474       79.57447 1903.067       
112.7957 1953.649       112.2767 455.3987 13.53295 461.4330 13.29451 -6.034363 
18.97063 
1 1 1 11 9  5   o 297.7159 7.065470 812.1815       38.49918 783.6862       
54.42470 840.7217       54.46745 292.2406 10.17530 302.7156 9.830911 -10.47504 
14.14862 
1 1 1 11 9  8   o 300.1390 9.951143 834.1891       54.66431 865.5767       
78.76466 805.0223       75.92739 303.9061 14.16066 293.0860 14.15452 10.82013 
20.02186 
1 1 1 11 9  11  o 64.90886 8.516211 40.47446       9.873025 44.30888       
10.96985 24.12506       22.65179 67.75233 9.074396 50.07912 18.57544 17.67322 
20.67345 
1 1 1 11 9  14  o 30.95831 11.52675 14.03038       8.738766 16.29138       
9.167284 -8.472190      28.92051 32.84445 11.87587 26.37641 13.26988 6.468040 
17.80803 
1 1 1 11 9  17  o 10.13681 5.276114 5.848216       16.81095 5.848216       
16.81095 0.000000       0.000000 10.13681 5.276114 ?        ?        0.000000 
5.276114 
1 1 1 11 10 -14 o 29.47246 14.50713 16.63499       27.57931 44.98812       
52.73444 5.960398       32.35710 30.88811 15.77654 28.16061 14.14958 2.727493 
21.19222 
1 1 1 11 10 -11 o 49.83698 9.746241 24.60565       8.571396 28.24083       
9.164515 -0.7826884     24.21942 53.48835 9.719433 38.52649 17.12512 14.96186 
19.69104 
1 1 1 11 10 -8  o 171.9872 14.83710 281.6094       46.24685 0.000000       
0.000000 281.6094       46.24685 ?        ?        171.9872 14.83710 0.000000 
14.83710 
1 1 1 11 10 -5  o 123.7643 7.647274 140.9741       17.23763 162.0742       
36.68901 134.9971       19.52705 131.6793 15.52156 120.9794 8.881015 10.69987 
17.88271 
1 1 1 11 10 -2  o 707.1328 27.26627 4635.468       352.8865 0.000000       
0.000000 4635.468       352.8865 ?        ?        707.1328 27.26627 0.000000 
27.26627 
1 1 1 11 10 1   f 76.79521 6.567536 54.40212       9.142133 54.51788       
12.89813 54.28524       12.95994 76.55685 9.402894 76.38158 9.473944 0.1752701 
13.34803 
1 1 1 11 10 4   o 104.7850 5.832247 100.8742       11.14088 103.2455       
15.85993 98.56425       15.65326 105.8100 8.254976 103.3588 8.345816 2.451164 
11.73871 
1 1 1 11 10 7   o 238.0569 6.367311 520.4420       27.74248 535.6534       
39.30024 505.3331       39.16767 241.1050 8.905957 234.1390 9.139989 6.966019 
12.76148 
1 1 1 11 10 10  o 88.91742 7.410155 74.11758       11.94950 70.86995       
13.53666 85.58170       25.43307 86.55758 8.660960 92.14092 15.64050 -5.583344 
17.87841 
1 1 1 11 10 13  o 61.73717 10.13838 43.26357       11.05798 37.29538       
11.90456 80.80470       29.85696 54.87078 12.17246 59.24215 21.43049 -4.371368 
24.64619 
1 1 1 11 10 16  o 11.86081 6.067686 -9.813259      8.085482 -9.813259      
8.085482 0.000000       0.000000 11.86081 6.067686 ?        ?        0.000000 
6.067686 
1 1 1 11 11 -15 o 21.69007 11.14490 32.87986       30.91995 -12.11331      
60.96046 48.46440       35.87748 20.09990 10.45867 22.02887 11.34746 -1.928970 
15.43206 
1 1 1 11 11 -12 o 33.60627 13.21422 10.83280       11.90720 10.83280       
11.90720 0.000000       0.000000 33.60627 13.21422 ?        ?        0.000000 
13.21422 
1 1 1 11 11 -9  o 98.26337 13.97676 94.02187       24.42814 99.45859       
40.12894 90.82111       30.79039 96.67252 23.01192 94.55245 18.45476 2.120064 
29.49791 
1 1 1 11 11 -6  o 77.69877 9.600524 56.43649       13.36226 29.46720       
30.52402 62.83000       14.86197 60.26299 21.68694 81.95401 10.12345 -21.69102 
23.93340 
1 1 1 11 11 -3  o 467.3575 11.25439 2004.969       96.26749 2112.396       
173.0488 1956.823       115.8482 478.1909 19.77237 461.3692 13.71931 16.82175 
24.06587 
1 1 1 11 11 0   o 594.4562 11.84246 3242.208       128.8457 3184.813       
182.7164 3298.979       181.7185 588.3719 16.96747 598.8965 16.57826 -10.52460 
23.72201 
1 1 1 11 11 3   o 481.8121 14.20686 2134.777       125.2807 2017.798       
178.8814 2247.394       175.5139 467.0983 20.92418 493.3116 19.43936 -26.21329 
28.56063 
1 1 1 11 11 6   o 254.4521 6.623302 594.3525       30.84530 607.9125       
43.78291 580.9901       43.46255 256.9485 9.310010 251.1703 9.454497 5.778183 
13.26890 
1 1 1 11 11 9   o 140.7221 5.739285 182.6401       14.78184 189.4757       
21.01134 175.9416       20.79962 142.5682 8.085636 137.2925 8.316751 5.275711 
11.59939 
1 1 1 11 11 12  o 29.48524 10.68541 8.471287       7.427598 11.51684       
7.929962 -13.30694      21.20553 32.99831 11.10209 29.35349 14.02762 3.644817 
17.88940 
1 1 1 11 11 15  o 21.60212 10.04767 10.24019       9.618429 13.19822       
10.05270 -21.79421      33.08186 22.82597 10.49403 19.16440 9.919777 3.661564 
14.44045 
1 1 1 11 12 -16 o 11.49802 5.988044 -60.90265      28.13935 -37.19514      
62.35203 -66.96609      31.53316 12.18161 6.329352 11.59040 6.035819 0.5912151 
8.745960 
1 1 1 11 12 -13 o 23.05881 11.63552 -38.40558      23.16953 -54.55174      
48.05055 -33.51418      26.44724 29.06781 14.86395 25.12024 12.64445 3.947565 
19.51459 
1 1 1 11 12 -10 o 98.47578 9.294805 92.75558       16.55430 71.17194       
44.65374 96.19463       17.82442 76.19733 26.33003 100.0315 9.864190 -23.83413 
28.11713 
1 1 1 11 12 -7  o 280.8092 7.373132 727.1029       37.89412 822.2752       
54.30566 636.7849       52.90263 297.6929 9.967086 261.5616 11.05083 36.13129 
14.88165 
1 1 1 11 12 -4  o 306.2264 8.792721 861.0461       49.28041 985.4401       
93.61050 813.3542       57.96252 326.4088 15.66947 297.3917 10.64903 29.01712 
18.94556 
1 1 1 11 12 -1  o 205.3621 6.271465 386.3004       23.57207 403.4763       
33.73117 369.9065       32.95428 209.7836 8.785196 200.8594 8.964194 8.924210 
12.55135 
1 1 1 11 12 2   o 321.6143 7.547596 947.9877       44.42755 925.6788       
63.10991 969.9053       62.55386 317.5520 10.85861 325.0810 10.51366 -7.528992 
15.11445 
1 1 1 11 12 5   o 198.3068 6.105264 360.7350       22.15901 353.7493       
31.52209 367.5595       31.15627 196.1280 8.781466 199.9492 8.513682 -3.821213 
12.23098 
1 1 1 11 12 8   o 153.7502 5.779240 217.6604       16.26278 214.9566       
23.09414 220.3201       22.90510 152.0725 8.329082 154.0124 8.154891 -1.939896 
11.65658 
1 1 1 11 12 11  o 23.14831 9.875099 0.9118832      7.381296 0.3862074      
7.853638 4.891910       21.61001 23.38750 10.08526 37.69937 16.48719 -14.31187 
19.32718 
1 1 1 11 12 14  o 37.20634 12.48723 23.32103       10.03192 21.46376       
10.61855 38.75039       30.60565 34.61431 12.74061 30.61414 15.10974 4.000172 
19.76429 
1 1 1 11 13 -14 o 21.33184 10.91625 -28.13774      26.36938 -140.2894      
52.57801 9.552018       30.47987 21.29583 11.05966 24.93661 12.66613 -3.640781 
16.81508 
1 1 1 11 13 -11 o 40.43748 13.98569 17.85744       12.59997 -17.08880      
40.57040 21.58797       13.25544 39.37480 18.96853 43.70031 14.34341 -4.325508 
23.78105 
1 1 1 11 13 -8  o 116.8024 6.446119 126.2935       13.72695 137.8914       
19.01872 113.6819       19.83252 121.5346 8.605781 109.9106 9.967348 11.62402 
13.16843 
1 1 1 11 13 -5  o 356.3583 9.862547 1172.237       64.32568 1145.902       
120.7024 1182.684       76.02064 347.8002 19.03393 357.3436 11.62350 -9.543457 
22.30238 
1 1 1 11 13 -2  o 366.7459 8.229144 1234.085       55.23677 1245.556       
78.91544 1223.068       77.34153 367.9525 11.71822 364.6369 11.58894 3.315643 
16.48091 
1 1 1 11 13 1   o 279.5983 9.574931 717.5944       48.99802 726.4889       
68.65643 708.3618       69.94896 280.9196 13.35336 277.3393 13.78039 3.580292 
19.18884 
1 1 1 11 13 4   o 213.8210 6.325093 419.4625       24.75287 428.2404       
35.28514 410.9570       34.73309 215.7717 8.934882 211.3674 8.978358 4.404282 
12.66661 
1 1 1 11 13 7   o 34.67771 10.29276 11.33935       7.005332 15.79276       
10.31619 7.528497       9.542993 40.98297 12.56282 32.29796 12.04154 8.685013 
17.40182 
1 1 1 11 13 10  o 50.33222 8.031445 24.49937       7.149881 23.77636       
10.49961 25.12454       9.763400 48.28881 11.94583 49.97073 10.97544 -1.681919 
16.22230 
1 1 1 11 13 13  o 20.65230 9.737728 -4.232467      9.567631 -4.232467      
9.567631 0.000000       0.000000 20.65230 9.737728 ?        ?        0.000000 
9.737728 
1 1 1 11 14 -15 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 11 14 -12 o 33.31727 13.57929 12.38171       13.04972 -39.06811      
48.53683 16.39065       13.54860 33.35703 16.83312 36.11173 14.12654 -2.754704 
21.97528 
1 1 1 11 14 -9  o 64.78461 7.911198 39.85913       9.185555 46.97551       
12.09895 30.17619       14.11308 69.80217 9.735452 54.40502 14.06881 15.39715 
17.10879 
1 1 1 11 14 -6  o 141.2780 8.177874 184.8197       21.05532 225.8566       
49.98963 175.9695       23.21499 152.9409 18.21704 137.6107 9.271416 15.33018 
20.44064 
1 1 1 11 14 -3  o 87.68290 8.927576 71.46625       14.12720 87.52914       
33.14437 67.90018       15.61683 94.86817 19.73182 85.23435 10.21428 9.633820 
22.21882 
1 1 1 11 14 0   o 319.5815 7.674818 937.3250       44.89088 951.2084       
64.11923 923.9774       62.86979 321.4711 10.89778 316.8456 10.84141 4.625488 
15.37198 
1 1 1 11 14 3   o 233.0989 6.582779 498.7258       28.08393 494.2632       
40.01543 503.0575       39.42450 231.6878 9.436610 233.7733 9.214313 -2.085510 
13.18913 
1 1 1 11 14 6   o 185.6587 6.107731 316.9442       20.75409 329.3006       
29.66192 305.0930       29.04911 188.8051 8.583748 181.7027 8.735000 7.102417 
12.24667 
1 1 1 11 14 9   o 45.71880 11.06370 20.77102       9.157717 31.68693       
15.26109 14.62859       11.44789 55.57829 14.75580 39.53120 13.33907 16.04709 
19.89131 
1 1 1 11 14 12  o 35.37013 12.30494 15.07669       9.760382 16.94249       
10.58678 4.505944       25.19907 36.96913 12.81788 33.65877 15.84992 3.310356 
20.38426 
1 1 1 11 14 15  o 15.66453 8.027897 8.230103       14.79499 10.79659       
16.50694 -2.253425      33.36191 15.80113 8.120556 15.20391 7.909271 0.5972166 
11.33578 
1 1 1 11 15 -13 o 23.06645 10.97219 -0.7152121     12.66483 -88.79255      
54.97076 4.222053       13.01496 25.56521 13.20456 25.02818 11.65676 0.5370312 
17.61364 
1 1 1 11 15 -10 o 78.27487 8.080297 59.80548       11.40945 64.19229       
14.58362 52.88411       18.31837 79.68439 10.23631 68.63114 15.00199 11.05325 
18.16154 
1 1 1 11 15 -7  o 53.69407 12.57907 28.24970       12.14531 29.90462       
34.58968 28.01698       12.97121 60.29864 22.83127 53.38068 13.31973 6.917961 
26.43260 
1 1 1 11 15 -4  f 73.91524 13.78065 52.46906       17.95700 0.000000       
0.000000 52.46906       17.95700 ?        ?        73.91524 13.78065 0.000000 
13.78065 
1 1 1 11 15 -1  o 222.2413 10.26866 455.3488       41.76833 461.2363       
61.98855 450.4530       56.52715 222.1655 15.33892 219.8891 14.12041 2.276428 
20.84870 
1 1 1 11 15 2   o 189.6856 6.352907 330.2781       22.05541 330.6329       
31.42527 329.9337       30.96201 189.4874 9.061298 189.3030 8.936416 0.1843872 
12.72661 
1 1 1 11 15 5   o 95.89457 9.341753 85.77214       16.18754 110.2476       
25.44195 69.12487       20.98246 107.9491 13.14890 84.92494 13.98635 23.02417 
19.19665 
1 1 1 11 15 8   o 113.8368 6.158194 120.2529       12.78281 116.6064       
18.55085 123.5496       17.63885 111.1498 9.201746 114.6959 8.462374 -3.546112 
12.50136 
1 1 1 11 15 11  o 27.61247 10.06339 7.266148       6.601434 19.48322       
10.07348 -1.929754      8.739634 41.19229 12.36916 22.31541 10.07332 18.87687 
15.95205 
1 1 1 11 15 14  o 13.86491 7.009529 -13.99286      8.647820 -14.07214      
9.045643 -13.15053      29.48455 14.14548 7.153447 19.18968 9.902069 -5.044200 
12.21568 
1 1 1 11 16 -14 f 18.88540 9.522557 10.18311       15.36161 0.000000       
0.000000 10.18311       15.36161 ?        ?        18.88540 9.522557 0.000000 
9.522557 
1 1 1 11 16 -11 o 17.57800 8.270837 -5.726436      6.836466 -8.514497      
8.284407 0.2252227      12.10401 18.46182 8.807396 26.85520 12.00990 -8.393383 
14.89322 
1 1 1 11 16 -8  f 18.74645 9.073479 -14.94478      9.553493 -32.47814      
36.69060 -13.66961      9.894801 39.49516 18.75438 19.68981 9.455235 19.80536 
21.00306 
1 1 1 11 16 -5  o 120.3249 8.484122 134.3923       18.56435 189.9023       
45.04379 123.0341       20.37529 140.1066 17.98072 114.8267 9.788568 25.27990 
20.47248 
1 1 1 11 16 -2  o 180.1327 6.465572 297.9802       21.31611 293.3318       
30.55315 302.3885       29.75381 178.1318 9.404770 181.1667 8.973373 -3.034927 
12.99889 
1 1 1 11 16 1   o 311.7517 7.614469 893.4966       43.44670 912.3710       
62.14796 875.4551       60.76133 314.2977 10.80382 307.8790 10.78298 6.418701 
15.26418 
1 1 1 11 16 4   o 87.27195 9.051101 71.04776       14.24698 62.92455       
19.19540 81.01122       21.25878 81.13370 13.39412 92.41601 12.92189 -11.28231 
18.61123 
1 1 1 11 16 7   o 124.5783 6.120140 143.3247       13.95443 148.4976       
20.26510 138.6601       19.24359 125.8931 8.851343 121.6806 8.698193 4.212517 
12.40987 
1 1 1 11 16 10  o 19.26177 8.655459 -2.041053      6.367480 6.788601       
10.56114 -7.083757      7.981249 30.49472 12.29277 18.95624 8.924553 11.53848 
15.19078 
1 1 1 11 16 13  o 26.05068 11.59176 10.96213       11.12487 7.361785       
12.01803 32.51896       29.40721 24.36164 11.29706 28.61164 14.24002 -4.250006 
18.17695 
1 1 1 11 17 -12 o 23.46339 10.36384 3.077681       8.734980 2.182523       
11.30039 4.406511       13.76823 24.61414 11.24529 26.79004 12.30341 -2.175901 
16.66825 
1 1 1 11 17 -9  o 41.52704 14.15194 18.06635       12.88690 40.74030       
45.31746 16.07148       13.44185 56.66528 24.32834 39.96635 14.39060 16.69894 
28.26584 
1 1 1 11 17 -6  o 152.1808 8.434317 215.8263       23.40003 213.5419       
55.25421 216.3256       25.83078 144.5671 21.54048 152.0535 9.326861 -7.486359 
23.47302 
1 1 1 11 17 -3  o 253.1447 7.108952 589.6143       32.93691 557.2368       
47.43939 619.7469       45.76536 245.2964 10.56670 258.9424 9.656623 -13.64601 
14.31452 
1 1 1 11 17 0   o 157.0529 6.341236 226.5170       18.22754 234.4485       
26.13953 219.0101       25.43037 159.2454 9.005457 153.8841 9.069322 5.361328 
12.78088 
1 1 1 11 17 3   o 214.0129 6.633649 421.1210       25.98369 469.0218       
37.51092 376.9352       36.02696 225.3911 9.093114 201.9241 9.748348 23.46695 
13.33098 
1 1 1 11 17 6   o 102.8603 6.470098 98.07490       12.11849 114.8658       
17.62200 83.00941       16.69205 110.7892 8.762094 93.77084 9.874393 17.01832 
13.20144 
1 1 1 11 17 9   o 58.52206 8.429542 33.65788       8.768373 15.23197       
13.17802 48.29649       11.74588 39.21035 14.22932 69.72182 9.448036 -30.51147 
17.08037 
1 1 1 11 17 12  o 23.26570 9.768600 4.438814       7.033850 8.766202       
11.51964 1.866360       8.881775 28.19805 12.18689 22.83833 10.24536 5.359715 
15.92129 
1 1 1 11 18 -13 o 18.11808 9.142639 -7.723861      14.30978 0.000000       
0.000000 -7.723861      14.30978 ?        ?        18.11808 9.142639 0.000000 
9.142639 
1 1 1 11 18 -10 o 24.22003 11.16887 -5.104264      11.50759 -34.02054      
49.89761 -3.479882      11.82640 38.90491 19.21874 25.29663 11.53646 13.60828 
22.41539 
1 1 1 11 18 -7  o 106.8280 7.258505 107.3050       14.10771 114.8317       
20.57358 100.6247       19.38231 109.0163 10.43885 101.9425 10.54046 7.073807 
14.83479 
1 1 1 11 18 -4  o 153.5153 8.254120 218.6148       23.10646 215.2707       
52.45327 219.4200       25.73833 147.7135 19.90902 153.5491 9.200909 -5.835632 
21.93230 
1 1 1 11 18 -1  o 122.3525 6.629884 138.0385       14.79119 141.1703       
21.22305 135.0806       20.62555 123.2567 9.480530 120.5651 9.421950 2.691605 
13.36614 
1 1 1 11 18 2   o 265.0886 7.214655 646.9481       35.00378 684.5084       
50.33815 611.7816       48.70774 271.8898 10.11570 256.9682 10.35643 14.92163 
14.47698 
1 1 1 11 18 5   o 95.63971 6.772107 84.90701       11.77750 103.4262       
17.07202 68.08940       16.26881 105.0814 8.962364 84.63058 10.74532 20.45078 
13.99235 
1 1 1 11 18 8   f 45.86171 10.45327 21.30579       8.579049 35.85328       
13.13338 10.47817       11.33050 58.78611 12.58626 34.97778 13.10509 23.80833 
18.17023 
1 1 1 11 18 11  o 31.91944 11.00563 11.62155       7.799551 14.43190       
12.23762 9.699041       10.12165 34.49947 13.44512 30.47956 12.11993 4.019915 
18.10149 
1 1 1 11 19 -11 o 23.77549 11.07531 -1.521486      11.75737 -47.06285      
56.69713 0.5249276      12.01862 30.84077 15.79936 24.82052 11.43443 6.020243 
19.50297 
1 1 1 11 19 -8  o 28.48106 10.72936 6.431320       7.615002 11.16799       
9.584252 -1.678339      12.54074 34.51257 12.18049 27.86519 12.35751 6.647377 
17.35144 
1 1 1 11 19 -5  f 156.5139 8.561689 229.4850       24.43270 291.8377       
57.80935 215.9249       26.95885 169.3863 18.97299 151.2681 9.789940 18.11818 
21.34988 
1 1 1 11 19 -2  o 83.58496 7.500213 64.97360       11.35178 72.11319       
16.38468 58.38289       15.74228 87.47482 10.44030 78.37510 11.30101 9.099724 
15.38548 
1 1 1 11 19 1   o 45.87798 10.73209 20.33329       8.851123 34.83597       
12.51170 5.804244       12.52307 60.13781 11.78881 33.84473 13.47393 26.29308 
17.90315 
1 1 1 11 19 4   o 68.69875 11.35998 45.44050       13.78430 70.24744       
18.48340 14.35491       20.69069 85.51787 12.15083 45.35976 17.53671 40.15810 
21.33492 
1 1 1 11 19 7   o 38.85627 13.52853 14.31572       11.79913 12.63024       
14.98145 17.06906       19.14793 39.10303 14.97293 44.05220 16.91333 -4.949165 
22.58870 
1 1 1 11 19 10  o 15.61259 7.539515 -8.838440      6.502787 -2.363021      
11.58906 -11.81410      7.856088 25.15784 11.45259 16.59421 8.077183 8.563622 
14.01438 
1 1 1 11 20 -9  o 41.93376 11.67412 19.11172       9.289771 21.45148       
12.21352 15.90003       14.30946 43.49283 13.72434 38.87989 14.69358 4.612942 
20.10618 
1 1 1 11 20 -6  o 66.24442 12.92431 44.47324       15.10722 52.44479       
45.45818 43.48351       16.01762 67.19576 25.98948 65.04011 13.87862 2.155647 
29.46301 
1 1 1 11 20 -3  o 118.0784 8.808208 130.6606       18.89861 131.1246       
22.57579 129.5741       34.54818 117.6786 10.59544 114.0560 17.07520 3.622597 
20.09542 
1 1 1 11 20 0   o 93.62394 7.397490 81.49648       12.57267 113.5768       
17.97869 50.79310       17.58861 110.2533 8.987807 72.16454 13.82004 38.08880 
16.48558 
1 1 1 11 20 3   o 85.49939 7.490473 68.29980       11.60323 67.74244       
16.77208 68.81143       16.06936 84.11172 11.17122 84.97902 10.55950 
-0.8673019     15.37203 
1 1 1 11 20 6   o 43.92889 14.43867 19.14619       13.43036 3.944940       
24.68065 25.54119       16.00800 41.10277 17.80109 49.74791 15.71380 -8.645142 
23.74452 
1 1 1 11 20 9   o 37.27340 11.61359 14.87995       8.775442 23.00707       
13.74901 9.293296       11.39933 44.58796 14.60671 32.81025 12.92037 11.77771 
19.50107 
1 1 1 11 21 -10 o 20.49838 9.365302 -1.293165      7.838758 3.348039       
9.518742 -11.07303      13.81754 24.74707 10.87939 22.29800 10.82074 2.449070 
15.34437 
1 1 1 11 21 -7  o 74.78011 13.10116 57.76136       17.27747 0.000000       
0.000000 57.76136       17.27747 ?        ?        74.78011 13.10116 0.000000 
13.10116 
1 1 1 11 21 -4  o 78.36131 8.441244 58.25310       11.91538 55.51665       
17.05179 60.86428       16.65693 74.77201 12.92787 78.80338 11.92143 -4.031364 
17.58552 
1 1 1 11 21 -1  o 26.33492 10.86173 2.232760       8.473909 4.425761       
11.93914 0.6544143E-02  12.02921 31.93272 12.99880 29.19205 12.53372 2.740673 
18.05722 
1 1 1 11 21 2   o 90.42258 7.409174 76.46114       12.15416 76.46858       
17.51246 76.45422       16.88202 89.32260 10.94091 89.46854 10.50989 
-0.1459351     15.17107 
1 1 1 11 21 5   o 63.39948 9.252688 38.79428       10.42020 41.68478       
15.15902 36.20506       14.34725 64.15257 13.34533 59.65194 13.46098 4.500626 
18.95510 
1 1 1 11 21 8   o 67.87047 8.811700 45.66176       10.68756 47.45765       
15.83957 44.16081       14.48066 65.97992 13.56968 64.17078 12.77848 1.809143 
18.63937 
1 1 1 11 22 -8  o 44.47910 15.00373 23.82127       14.48344 43.43248       
59.31621 22.57791       14.93551 50.30704 23.87604 43.38535 15.21422 6.921692 
28.31144 
1 1 1 11 22 -5  o 94.75657 10.70972 87.24538       18.24759 140.9603       
53.63370 80.21374       19.40524 105.7614 27.46380 90.12510 12.06720 15.63632 
29.99796 
1 1 1 11 22 -2  o 91.69291 7.776974 78.94310       12.92829 97.88141       
18.68530 61.55098       17.90630 101.2945 10.21836 79.13059 12.80097 22.16391 
16.37925 
1 1 1 11 22 1   o 79.14046 8.236910 59.08654       11.75603 44.96811       
16.46321 73.77586       16.79277 67.08453 13.86686 87.70113 10.68256 -20.61661 
17.50448 
1 1 1 11 22 4   o 38.97315 12.25455 14.68375       9.745823 7.507220       
14.25046 20.98966       13.35813 35.75103 14.32587 45.96017 14.33002 -10.20914 
20.26277 
1 1 1 11 22 7   o 51.86626 10.67982 27.61686       9.800414 25.56605       
14.42731 29.37402       13.35453 48.08686 14.87598 51.88672 13.81650 -3.799862 
20.30248 
1 1 1 11 22 10  o 23.65608 11.51379 -7.217594      15.95599 -7.217594      
15.95599 0.000000       0.000000 23.65608 11.51379 ?        ?        0.000000 
11.51379 
1 1 1 11 23 -6  o 93.68243 7.952777 84.66808       13.50710 91.36115       
18.77330 77.48493       19.44844 95.21716 10.97332 86.32727 12.68767 8.889885 
16.77471 
1 1 1 11 23 -3  o 34.89310 12.53675 10.36911       10.19646 -0.1436703     
13.61361 23.80269       15.38899 30.57258 13.23066 48.75917 15.40758 -18.18659 
20.30872 
1 1 1 11 23 0   o 97.30962 7.855528 88.87220       13.87144 83.59349       
19.87631 93.88435       19.36794 92.84657 11.97581 98.93826 10.87520 -6.091698 
16.17684 
1 1 1 11 23 3   o 38.45387 13.54478 13.21428       11.84584 17.78526       
15.48011 6.755510       18.40111 43.91378 15.48204 38.56976 15.96525 5.344025 
22.23922 
1 1 1 11 23 6   o 25.22009 10.87529 0.6292327      9.131895 5.029794       
14.38520 -2.341161      11.81867 33.02785 13.92398 26.59331 11.88195 6.434534 
18.30459 
1 1 1 11 24 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 11 24 -4  o 36.98484 12.35460 13.32084       9.819484 24.50749       
14.07313 2.707511       13.70777 48.16369 14.65547 31.61993 13.47242 16.54377 
19.90700 
1 1 1 11 24 -1  o 34.41514 12.14505 10.36721       9.528354 12.78809       
13.22866 7.757112       13.73590 38.81759 14.23065 35.46080 14.11320 3.356796 
20.04230 
1 1 1 11 24 2   o 33.46012 12.32809 9.139584       9.945590 0.9567745      
14.23369 16.94607       13.90253 31.66111 13.61499 42.39471 14.68922 -10.73359 
20.02850 
1 1 1 11 24 5   o 23.73164 10.53323 -1.675573      9.129961 -10.09236      
12.68796 7.362263       13.14774 24.13999 11.32931 33.48341 13.63669 -9.343422 
17.72886 
1 1 1 11 25 -5  o 24.73895 12.35455 -47.22816      22.94030 4.524141       
51.07948 -60.30397      25.67533 45.75422 21.83915 24.94144 12.54191 20.81277 
25.18428 
1 1 1 11 25 -2  o 112.7229 7.713890 120.9078       15.81888 130.3880       
22.78780 112.0904       21.97677 114.8983 10.96955 106.0892 11.50264 8.809189 
15.89471 
1 1 1 11 25 1   o 60.44050 10.83307 36.44695       11.54343 41.25326       
16.46012 31.79541       16.19291 62.50122 14.64517 54.52434 15.49587 7.976883 
21.32142 
1 1 1 11 25 4   o 26.70043 12.54840 -11.46353      15.65751 -55.55577      
35.36415 -0.7127479     17.46234 32.23820 15.97136 32.38654 14.45862 
-0.1483307     21.54382 
1 1 1 11 26 -3  o 26.33017 12.90655 -31.18749      21.11259 -21.67069      
47.01293 -33.59162      23.62932 41.78246 20.20012 27.82362 13.64174 13.95884 
24.37502 
1 1 1 11 26 0   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 11 26 3   o 36.41568 15.86829 5.737216       19.85725 69.04832       
43.60355 -10.82875      22.30438 64.46126 25.30602 32.13752 15.06299 32.32373 
29.44976 
1 1 1 12 1  -16 o 34.56403 14.75555 57.05697       16.50136 76.21420       
53.99924 55.08376       17.33036 21.31098 11.07000 31.81021 14.28789 -10.49924 
18.07453 
1 1 1 12 1  -13 o 54.78809 6.604741 28.82157       6.489408 -1.865201      
35.46377 29.88469       6.600861 42.10263 19.48235 55.80720 6.589656 -13.70457 
20.56661 
1 1 1 12 1  -10 o 116.2184 10.90253 126.3566       22.91945 130.4497       
36.49689 123.6913       29.45087 116.1153 17.73612 114.0536 14.43142 2.061752 
22.86560 
1 1 1 12 1  -7  o 445.0182 10.78860 1817.321       87.87217 1799.025       
107.1648 1854.866       153.5144 442.4652 13.23320 448.3546 18.70764 -5.889404 
22.91492 
1 1 1 12 1  -4  o 660.4833 14.95982 4002.309       180.8409 3945.605       
222.3269 4113.180       310.8817 655.3409 18.53601 667.9625 25.42931 -12.62158 
31.46798 
1 1 1 12 1  -1  o 398.4156 10.07011 1455.124       73.43092 1462.603       
91.52860 1441.615       123.0087 399.2500 12.52574 395.9341 16.97478 3.315826 
21.09591 
1 1 1 12 1  2   o 609.5490 23.69527 3430.069       264.3497 0.000000       
0.000000 3430.069       264.3497 ?        ?        609.5490 23.69527 0.000000 
23.69527 
1 1 1 12 1  5   o 571.8896 13.98868 3000.082       146.4190 2871.473       
181.7265 3238.057       247.2003 559.0922 17.75932 592.9797 22.77722 -33.88751 
28.88244 
1 1 1 12 1  8   o 152.8671 5.972560 214.1240       16.71025 221.9288       
19.57067 193.1239       32.10218 155.5957 6.872259 144.3671 12.26564 11.22864 
14.05965 
1 1 1 12 1  11  o 74.77420 7.313420 52.40411       9.880633 51.18468       
10.94697 57.76443       22.95149 73.65192 8.263377 75.13124 17.07803 -1.479317 
18.97215 
1 1 1 12 1  14  o 42.14684 13.32080 22.05722       11.50232 27.33880       
12.70138 -2.020321      27.11907 46.43354 13.87700 33.57630 15.99499 12.85725 
21.17571 
1 1 1 12 1  17  f 14.97468 7.693690 8.324894       14.69739 7.524981       
15.49106 15.53668       46.51374 14.88129 7.654952 14.73570 7.674376 0.1455870 
10.83948 
1 1 1 12 2  -17 o 11.12406 5.713367 -14.27574      7.989207 -35.92279      
57.52566 -13.85000      8.067387 13.91972 7.246093 11.21295 5.758315 2.706771 
9.255487 
1 1 1 12 2  -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 2  -11 o 185.6635 10.65036 327.5646       36.03958 392.4121       
56.34899 282.6760       46.88220 199.1973 15.57998 169.1354 15.31084 30.06195 
21.84394 
1 1 1 12 2  -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 2  -5  o 233.1316 7.700439 497.7436       32.85678 469.9411       
40.73630 549.5040       55.58254 226.4738 9.827776 244.4892 12.46275 -18.01540 
15.87153 
1 1 1 12 2  -2  o 571.1683 13.37744 2991.526       139.8446 3043.982       
173.2651 2893.493       236.8654 575.8548 16.43954 560.6025 23.08544 15.25226 
28.34071 
1 1 1 12 2  1   o 251.3741 7.744676 578.7000       35.63135 607.4935       
45.69638 534.0414       56.90982 257.4957 9.696240 240.9676 12.95138 16.52811 
16.17885 
1 1 1 12 2  4   o 399.4088 10.10763 1461.481       73.88822 1459.121       
93.07919 1465.501       121.4964 398.9563 12.74732 399.5830 16.61300 
-0.6267090     20.94006 
1 1 1 12 2  7   o 266.2597 7.548119 649.7250       36.78346 638.1479       
44.57568 674.4327       65.12035 263.7805 9.233086 270.8708 13.13549 -7.090240 
16.05587 
1 1 1 12 2  10  o 145.3648 9.599147 196.6838       25.39501 196.6838       
25.39501 0.000000       0.000000 145.3648 9.599147 ?        ?        0.000000 
9.599147 
1 1 1 12 2  13  f 29.37025 10.66060 7.745401       7.397378 6.674648       
7.823808 16.77254       22.71685 28.58056 10.84958 42.98788 17.76200 -14.40732 
20.81351 
1 1 1 12 2  16  o 19.82478 9.784296 6.342031       12.83001 5.597813       
13.69972 11.65145       36.59188 19.68694 9.785331 20.23698 10.46805 
-0.5500355     14.32944 
1 1 1 12 3  -18 o 8.194304 4.258185 -30.24019      27.80334 0.000000       
0.000000 -30.24019      27.80334 ?        ?        8.194304 4.258185 0.000000 
4.258185 
1 1 1 12 3  -15 o 33.18129 15.76722 55.53135       26.02160 103.0488       
53.17701 40.57081       29.83808 29.21768 14.99048 28.84870 14.35571 0.3689785 
20.75575 
1 1 1 12 3  -12 o 105.9802 13.40500 113.7825       25.42018 138.4829       
42.91573 100.4324       31.55054 108.5480 22.34628 95.29556 18.75731 13.25247 
29.17521 
1 1 1 12 3  -9  o 243.8135 10.57065 548.5212       47.17020 579.5034       
70.67991 523.6400       63.33957 248.9397 15.59156 236.8813 14.68186 12.05833 
21.41621 
1 1 1 12 3  -6  o 435.3391 10.90543 1738.384       86.89185 1738.928       
107.0657 1737.336       148.7242 435.1441 13.44339 434.2262 18.71360 0.9179077 
23.04178 
1 1 1 12 3  -3  o 708.0170 16.33771 4599.564       211.7109 4414.322       
261.4882 4952.057       360.7095 693.0705 20.61419 732.9911 26.88751 -39.92059 
33.88042 
1 1 1 12 3  0   o 609.8956 11.91900 3408.884       133.0466 3581.383       
193.0055 3252.694       183.6551 624.6862 16.88104 595.3331 16.85523 29.35303 
23.85515 
1 1 1 12 3  3   f 706.1227 15.63669 4573.968       202.0846 4122.314       
350.0114 4799.813       247.5054 668.4543 28.60896 722.9679 18.70498 -54.51361 
34.18112 
1 1 1 12 3  6   f 488.5133 13.87508 2192.139       124.0567 2228.298       
176.0264 2156.457       174.8648 491.6128 19.56348 483.5872 19.75691 8.025543 
27.80406 
1 1 1 12 3  9   f 146.7895 6.145362 197.7372       16.51014 193.0536       
19.11070 211.5192       32.78250 144.9647 7.202879 150.7684 11.97892 -5.803757 
13.97769 
1 1 1 12 3  12  o 31.85666 12.28723 7.433382       10.13885 0.9949320E-01  
11.83208 27.69832       19.66829 28.41219 12.31514 51.32196 17.48339 -22.90976 
21.38532 
1 1 1 12 3  15  o 28.19695 11.26420 13.59274       8.780602 12.56261       
9.180688 24.64495       30.07145 27.15269 11.26121 26.84677 13.50965 0.3059235 
17.58765 
1 1 1 12 3  18  o 8.119848 4.228710 -10.98027      14.02819 -7.014040      
14.73806 -49.20270      45.75202 8.195819 4.268248 ?        ?        0.000000 
4.268248 
1 1 1 12 4  -16 o 19.55068 10.04719 9.062346       25.79658 31.73409       
55.81074 2.902725       29.09057 19.79219 10.29487 19.23253 9.920999 0.5596619 
14.29722 
1 1 1 12 4  -13 o 26.19264 12.59635 -17.86732      17.70836 -6.668296      
35.15085 -21.67629      20.49980 39.16710 18.52775 27.55494 13.32585 11.61215 
22.82227 
1 1 1 12 4  -10 o 107.0106 11.57552 108.7759       22.30997 162.9504       
35.80293 74.38733       28.52514 129.5917 15.39623 85.72446 18.70652 43.86725 
24.22762 
1 1 1 12 4  -7  o 309.9150 9.068027 881.2063       51.43560 839.3140       
63.15132 963.7642       88.65319 302.2323 11.41650 323.3925 14.97807 -21.16022 
18.83293 
1 1 1 12 4  -4  o 566.5388 13.50858 2943.624       140.0709 2919.508       
174.0323 2987.978       236.0197 563.8714 16.86326 569.6732 22.63675 -5.801758 
28.22751 
1 1 1 12 4  -1  o 407.9632 10.01655 1524.457       74.79069 1478.306       
131.4358 1546.555       90.95107 401.3412 17.89334 410.8240 12.09605 -9.482758 
21.59829 
1 1 1 12 4  2   o 519.0594 10.32002 2467.969       98.04061 2416.475       
138.7945 2519.250       138.5067 513.3510 14.77235 524.1777 14.43723 -10.82678 
20.65565 
1 1 1 12 4  5   o 167.5314 5.438332 256.9649       16.67518 265.4409       
23.63327 248.5618       23.53158 170.2345 7.585215 164.7287 7.805012 5.505798 
10.88364 
1 1 1 12 4  8   o 217.1384 7.007171 432.4849       27.84760 441.8392       
33.52625 411.6709       50.01018 219.3661 8.350396 210.8509 13.02284 8.515213 
15.47009 
1 1 1 12 4  11  o 58.65929 8.517509 32.91538       8.877142 34.92004       
9.910008 24.77433       19.97076 60.21811 9.290522 50.64182 17.60219 9.576298 
19.90354 
1 1 1 12 4  14  o 81.32462 8.115342 70.22276       11.91787 65.59153       
12.75999 101.8755       33.35860 77.09042 9.226951 63.20168 22.67925 13.88874 
24.48438 
1 1 1 12 4  17  o 12.53061 6.418415 1.847618       9.326971 0.3505110      
9.532311 35.47818       45.17924 12.36178 6.342663 12.89871 6.715796 
-0.5369301     9.237494 
1 1 1 12 5  -17 o 11.92456 6.209762 -0.4651722E-01 28.73062 -5.692249      
61.91481 1.502774       32.43404 ?        ?        11.94750 6.221913 0.000000 
6.221913 
1 1 1 12 5  -14 o 30.63701 14.44544 9.011628       21.05374 -27.02521      
40.64184 22.22941       24.61384 29.17777 14.80017 34.54655 16.07003 -5.368773 
21.84699 
1 1 1 12 5  -11 o 53.15683 17.08472 28.71901       18.86020 11.07818       
32.52481 37.65572       23.14964 49.15334 20.84109 59.84727 18.89588 -10.69393 
28.13192 
1 1 1 12 5  -8  o 245.6271 10.54989 555.5425       47.42773 551.9767       
70.51600 558.4880       64.08951 243.3844 15.91788 245.2328 14.34153 -1.848404 
21.42565 
1 1 1 12 5  -5  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 5  -2  o 525.4921 12.17735 2530.639       117.1190 2533.119       
205.4837 2529.446       142.5383 524.9701 21.38624 525.1874 14.82889 
-0.2173462     26.02436 
1 1 1 12 5  1   o 138.3596 7.366075 175.7679       18.58604 181.8289       
26.04131 169.4749       26.53490 140.5242 10.19456 135.5875 10.78180 4.936691 
14.83834 
1 1 1 12 5  4   o 202.0677 5.786027 373.8286       21.39862 369.0677       
30.24808 378.5984       30.27638 200.7294 8.233382 203.3069 8.136608 -2.577499 
11.57553 
1 1 1 12 5  7   o 218.2540 6.019734 436.4639       24.04628 447.7519       
33.92014 425.0600       34.09368 220.9277 8.388784 215.2398 8.654519 5.687912 
12.05290 
1 1 1 12 5  10  o 23.28322 9.505784 1.976699       6.408418 2.046643       
7.025307 1.630083       15.63919 24.24583 9.931958 34.01369 14.43848 -9.767857 
17.52465 
1 1 1 12 5  13  o 58.12350 9.201123 34.55333       9.462224 38.40918       
10.19204 10.48561       25.46353 61.19912 9.399882 39.36023 17.52395 21.83889 
19.88584 
1 1 1 12 5  16  o 24.10180 10.69818 18.00067       9.419577 20.19693       
9.742385 -13.50315      36.89819 24.99273 10.99647 18.25159 9.474224 6.741142 
14.51494 
1 1 1 12 6  -15 o 21.75489 11.05170 -11.72125      23.26812 -25.84960      
50.79455 -7.969236      26.17603 23.38943 12.11230 22.54926 11.48119 0.8401718 
16.68908 
1 1 1 12 6  -12 o 41.06203 16.63508 13.08818       19.44435 47.27362       
36.32678 -0.6390738     23.01962 61.04549 23.32953 37.03494 16.56239 24.01055 
28.61084 
1 1 1 12 6  -9  o 21.97544 10.66423 -22.46065      13.42092 -11.91654      
22.38974 -28.37391      16.76708 35.16735 15.97417 24.43040 11.87033 10.73695 
19.90173 
1 1 1 12 6  -6  o 209.7153 10.00774 403.5843       38.41267 390.0286       
56.46167 415.2650       52.41158 205.2529 15.13671 212.0566 13.57541 -6.803696 
20.33253 
1 1 1 12 6  -3  o 399.9258 9.745841 1465.437       71.33575 1836.861       
127.8310 1297.458       85.96645 447.3214 15.61378 376.1601 12.48670 71.16122 
19.99270 
1 1 1 12 6  0   o 421.4158 10.36818 1626.872       79.96901 1487.641       
140.5101 1693.578       97.25688 402.4794 19.07461 429.8741 12.36149 -27.39468 
22.72987 
1 1 1 12 6  3   o 349.7169 7.727252 1120.069       49.45954 1170.718       
70.14284 1069.983       69.75150 357.4098 10.72281 341.6664 11.15431 15.74335 
15.47247 
1 1 1 12 6  6   f 310.7444 7.173423 884.9114       40.79794 884.5898       
57.64446 885.2342       57.74967 310.4685 10.14452 310.5802 10.15938 
-0.1117554     14.35703 
1 1 1 12 6  9   o 103.8111 6.724098 99.67573       12.70708 94.86340       
14.81741 113.0534       24.70495 101.0217 8.081657 109.2256 12.58848 -8.203911 
14.95938 
1 1 1 12 6  12  o 53.96984 13.14355 30.77489       12.86216 30.77489       
12.86216 0.000000       0.000000 53.96984 13.14355 ?        ?        0.000000 
13.14355 
1 1 1 12 6  15  o 53.14876 11.95410 45.24792       11.34652 45.69960       
11.97844 41.30268       35.40134 51.49703 12.77139 26.65924 13.55206 24.83779 
18.62167 
1 1 1 12 7  -16 o 17.51936 9.075338 29.12996       29.08814 -2.726286      
60.58294 38.67407       33.16047 16.66984 8.681798 17.59424 9.129629 
-0.9244022     12.59856 
1 1 1 12 7  -13 o 41.03800 17.16529 22.61433       21.59056 5.225488       
39.06639 30.26113       25.90645 38.55951 18.58532 44.20646 18.66383 -5.646950 
26.33919 
1 1 1 12 7  -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 7  -7  o 306.9048 11.38814 867.4688       63.96834 878.4072       
93.98277 858.0275       87.31461 307.2558 16.77588 303.9583 15.74913 3.297516 
23.01011 
1 1 1 12 7  -4  o 456.5928 10.97575 1912.042       91.72159 2032.191       
163.6661 1857.030       110.7469 469.6782 19.03926 449.7266 13.45472 19.95160 
23.31357 
1 1 1 12 7  -1  o 508.1204 11.90020 2366.676       110.6699 2409.401       
194.7277 2346.291       134.5040 511.8090 20.78794 505.7197 14.53172 6.089264 
25.36354 
1 1 1 12 7  2   o 370.7094 8.103732 1258.680       54.98283 1296.784       
78.01493 1221.074       77.50254 376.1260 11.33277 364.9666 11.60257 11.15936 
16.21886 
1 1 1 12 7  5   o 316.5447 7.264606 918.0839       42.08773 966.1251       
59.66578 870.5064       59.37736 324.5394 10.04499 308.0251 10.53238 16.51431 
14.55448 
1 1 1 12 7  8   o 280.7938 6.832680 724.6860       35.11454 758.5058       
49.53193 690.5156       49.78799 286.7043 9.439364 273.4275 9.948876 13.27676 
13.71429 
1 1 1 12 7  11  o 46.63982 13.55261 22.03794       12.25748 22.03794       
12.25748 0.000000       0.000000 46.63982 13.55261 ?        ?        0.000000 
13.55261 
1 1 1 12 7  14  o 21.02427 9.457851 1.492277       7.627326 -0.7455084E-01 
7.979600 18.07161       25.95697 20.41543 9.372399 30.62049 14.85291 -10.20506 
17.56277 
1 1 1 12 7  17  o 10.45017 5.390172 0.5851337      8.555017 1.079659       
8.770257 -9.120620      38.85371 10.49843 5.416666 10.55309 5.489491 
-0.5465889E-01 7.711990 
1 1 1 12 8  -17 o 10.10417 5.259957 18.18745       29.99211 60.11271       
70.47666 8.915534       33.14303 ?        ?        10.03628 5.222077 0.000000 
5.222077 
1 1 1 12 8  -14 o 20.13779 10.24337 -39.71998      20.46081 -78.33340      
42.91741 -28.36204      23.27632 24.19316 12.45969 22.57323 11.42245 1.619926 
16.90314 
1 1 1 12 8  -11 o 122.1229 13.28883 149.2413       29.22303 130.4385       
48.02924 160.2938       36.82346 102.7059 25.63224 123.7128 16.68895 -21.00684 
30.58648 
1 1 1 12 8  -8  o 218.0405 7.757301 438.3071       30.95681 423.9602       
36.97599 471.9312       56.60667 214.0623 9.437811 224.0364 13.87339 -9.974106 
16.77925 
1 1 1 12 8  -5  o 298.3988 8.576247 816.4539       46.83848 917.2269       
87.69211 776.2287       55.40354 315.6140 15.18084 290.8193 10.40893 24.79471 
18.40662 
1 1 1 12 8  -2  o 810.9591 21.63236 6061.257       321.0786 0.000000       
0.000000 6061.257       321.0786 ?        ?        810.9591 21.63236 0.000000 
21.63236 
1 1 1 12 8  1   o 171.5958 5.740410 269.5827       18.02843 268.0132       
25.68105 271.1078       25.31500 171.0544 8.202949 172.0423 8.039597 
-0.9878845     11.48580 
1 1 1 12 8  4   o 179.2809 5.773136 294.3405       18.94324 278.6219       
26.70691 310.2558       26.87343 174.3610 8.368851 184.0055 7.979653 -9.644455 
11.56341 
1 1 1 12 8  7   o 398.3152 8.493540 1458.711       61.91901 1500.493       
87.52650 1416.852       87.60696 403.0834 11.86414 391.5783 12.22395 11.50510 
17.03475 
1 1 1 12 8  10  o 99.52562 7.040885 92.41666       12.74262 85.04542       
14.61265 115.8141       26.03410 95.03741 8.490291 108.9832 13.32978 -13.94576 
15.80405 
1 1 1 12 8  13  o 52.92750 10.43382 31.56120       9.747959 29.49279       
10.53107 43.93756       25.76029 49.81528 11.74235 47.62107 19.19790 2.194210 
22.50427 
1 1 1 12 8  16  f 15.79109 7.786679 5.681113       8.064267 7.640018       
8.277009 -30.96296      35.79881 16.35509 8.029876 14.88659 7.748389 1.468506 
11.15869 
1 1 1 12 9  -15 o 21.30688 10.92447 -0.4892248     27.74473 46.83240       
58.03982 -14.50572      31.58755 22.74505 11.80853 20.72710 10.67539 2.017948 
15.91871 
1 1 1 12 9  -12 o 31.17293 14.48282 -6.702240      19.89305 -51.46867      
36.94707 11.57344       23.60698 32.52210 16.14869 39.86700 17.33769 -7.344906 
23.69337 
1 1 1 12 9  -9  o 78.15952 7.941004 57.23495       11.20191 62.74519       
12.48539 34.49174       25.36546 81.74628 8.467789 59.62374 19.85475 22.12253 
21.58506 
1 1 1 12 9  -6  o 141.0105 7.627177 183.0254       19.61129 180.0352       
40.82638 183.9223       22.35994 138.3894 16.44032 141.2347 8.692308 -2.845306 
18.59678 
1 1 1 12 9  -3  o 261.7011 8.107941 627.5737       38.83512 595.6393       
71.81609 640.7712       46.16752 254.0407 15.52023 264.3712 9.541442 -10.33049 
18.21858 
1 1 1 12 9  0   o 285.6129 7.029224 747.0937       36.74461 815.0955       
52.40607 681.3353       51.53433 298.2271 9.601213 272.6298 10.32797 25.59729 
14.10143 
1 1 1 12 9  3   o 455.7387 13.40082 1907.565       111.7778 1985.697       
159.7836 1832.683       156.4253 464.1671 18.80829 445.8637 19.16887 18.30334 
26.85512 
1 1 1 12 9  6   o 331.4940 7.552761 1008.504       45.82366 999.4270       
64.93505 1017.508       64.67462 329.5113 10.76714 332.5035 10.62745 -2.992188 
15.12859 
1 1 1 12 9  9   o 178.1518 8.627938 295.1879       28.13233 268.4705       
37.81250 328.3118       42.10264 168.0672 12.37976 185.9015 12.44611 -17.83437 
17.55461 
1 1 1 12 9  12  o 62.97603 9.019075 39.97423       10.09867 37.36074       
11.03905 53.38285       25.00426 59.94977 10.44024 62.56622 19.62168 -2.616451 
22.22631 
1 1 1 12 9  15  f 25.78786 11.05706 14.71762       9.338918 11.68800       
9.723007 50.80742       33.55815 23.71923 10.67353 24.56894 12.55189 
-0.8497086     16.47647 
1 1 1 12 10 -16 o 12.85058 6.689930 -18.07733      28.05391 1.892877       
60.68863 -23.50431      31.63697 13.20286 6.868022 12.85628 6.694491 0.3465805 
9.590930 
1 1 1 12 10 -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 10 -10 o 146.5411 8.147354 201.8973       21.76537 194.5494       
25.54259 221.3772       41.58892 142.9846 9.819919 148.4782 15.53403 -5.493591 
18.37761 
1 1 1 12 10 -7  o 258.3481 8.445332 615.9953       39.93285 606.3589       
78.17156 619.3978       46.45093 252.5649 17.00998 258.6784 9.811283 -6.113495 
19.63671 
1 1 1 12 10 -4  o 401.8871 10.16342 1482.763       74.75707 1592.743       
135.9221 1435.065       89.51173 415.1405 17.88902 395.0662 12.37946 20.07431 
21.75472 
1 1 1 12 10 -1  o 605.2004 12.06303 3361.073       133.6177 3410.005       
189.5993 3312.790       188.3350 608.7584 17.01702 599.9923 17.15051 8.766113 
24.16027 
1 1 1 12 10 2   o 432.3535 9.145462 1713.616       72.36908 1735.485       
102.7550 1692.092       101.9405 434.7273 12.91450 429.2511 12.97559 5.476227 
18.30711 
1 1 1 12 10 5   o 140.9013 5.652756 181.9373       14.57752 169.9346       
20.57858 194.0272       20.65308 135.8099 8.319050 145.2071 7.799778 -9.397141 
11.40365 
1 1 1 12 10 8   o 193.0949 5.969075 343.3098       21.09533 360.0109       
29.88591 326.7260       29.78096 197.1786 8.281294 187.7376 8.667203 9.440979 
11.98750 
1 1 1 12 10 11  o 34.03557 10.72240 11.41910       7.457279 10.36808       
8.080045 17.45955       19.37063 33.04792 11.20622 43.72058 16.94984 -10.67266 
20.31936 
1 1 1 12 10 14  o 15.39000 7.486874 -7.357860      6.724382 -7.644413      
6.935717 -2.869527      27.44933 15.55269 7.574395 26.22948 13.15893 -10.67679 
15.18318 
1 1 1 12 11 -14 o 32.54098 15.87152 50.91949       30.77674 3.979931       
62.31110 66.06582       35.39563 27.09427 13.99644 33.19065 16.35616 -6.096378 
21.52729 
1 1 1 12 11 -11 o 16.51055 7.412875 -1.824812      4.659921 -0.7681447     
4.755569 -27.30322      23.35176 17.58271 7.710729 29.25704 14.16678 -11.67432 
16.12926 
1 1 1 12 11 -8  o 113.6071 6.309228 119.3373       13.06704 126.5791       
17.93906 111.1517       19.07211 116.5450 8.467885 108.8663 9.672627 7.678680 
12.85554 
1 1 1 12 11 -5  o 314.4438 9.256680 909.7868       53.27295 769.6417       
99.43456 966.2090       63.09188 286.0911 19.09976 323.7626 10.64727 -37.67151 
21.86699 
1 1 1 12 11 -2  o 154.6391 11.27364 220.7263       31.68763 0.000000       
0.000000 220.7263       31.68763 ?        ?        154.6391 11.27364 0.000000 
11.27364 
1 1 1 12 11 1   o 409.5862 8.797610 1538.041       65.95055 1610.057       
93.87969 1467.870       92.66845 418.7047 12.25055 399.7401 12.66618 18.96463 
17.62124 
1 1 1 12 11 4   o 163.2343 5.862969 244.2038       17.51611 252.9700       
24.97836 235.7220       24.56972 166.0183 8.220526 160.0278 8.418330 5.990555 
11.76628 
1 1 1 12 11 7   o 140.0116 5.687881 180.2065       14.57548 184.3826       
20.73312 176.1259       20.49465 141.0800 8.062999 137.8544 8.159225 3.225662 
11.47105 
1 1 1 12 11 10  o 129.1651 5.854135 154.9261       13.83937 144.7761       
19.32408 165.6138       19.82935 123.5591 8.598656 132.3813 8.224827 -8.822296 
11.89894 
1 1 1 12 11 13  o 23.18566 10.11299 2.877600       8.082643 1.842742       
8.553424 11.50972       24.70351 22.89774 10.17763 32.28804 15.34857 -9.390301 
18.41637 
1 1 1 12 11 16  o 12.03671 6.244138 -2.434592      15.21206 -2.434592      
15.21206 0.000000       0.000000 12.03671 6.244138 ?        ?        0.000000 
6.244138 
1 1 1 12 12 -15 o 17.08328 8.857337 15.13001       29.31664 -54.62240      
59.73759 37.25893       33.64715 16.33954 8.509271 17.58834 9.127957 -1.248796 
12.47907 
1 1 1 12 12 -12 o 60.05064 12.59554 43.13172       13.40148 44.72460       
14.86735 36.22797       30.95169 59.57417 13.89106 43.85639 19.43323 15.71778 
23.88749 
1 1 1 12 12 -9  o 65.98372 7.787235 41.12048       9.223128 41.76499       
12.04312 40.20626       14.34326 65.75612 10.34879 63.69690 12.74821 2.059223 
16.41994 
1 1 1 12 12 -6  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 12 -3  o 462.8514 11.49918 1972.817       97.41299 1951.298       
175.4404 1982.408       117.1273 457.0060 20.97488 463.3340 13.81197 -6.328064 
25.11406 
1 1 1 12 12 0   o 111.3084 6.122811 113.8569       12.42551 117.3835       
17.73347 110.4555       17.41549 112.7937 8.656169 109.3813 8.773126 3.412399 
12.32465 
1 1 1 12 12 3   o 96.20409 6.209702 85.20357       10.87546 104.2336       
15.56782 67.06396       15.19925 106.2569 8.065187 84.82913 9.980563 21.42779 
12.83195 
1 1 1 12 12 6   o 152.1894 5.798110 212.8011       16.15025 218.8701       
23.07231 206.9707       22.61438 153.8216 8.225110 149.5556 8.294285 4.265961 
11.68108 
1 1 1 12 12 9   o 188.3073 6.065435 328.2076       20.90439 340.6982       
29.65593 315.8717       29.47148 190.8249 8.491179 183.6065 8.770119 7.218430 
12.20717 
1 1 1 12 12 12  o 51.64553 15.09173 36.19417       15.16161 36.19417       
15.16161 0.000000       0.000000 51.64553 15.09173 ?        ?        0.000000 
15.09173 
1 1 1 12 12 15  o 17.28300 8.413622 6.770914       8.532702 7.972311       
8.859438 -8.621648      31.71161 17.63017 8.580570 16.40786 8.522326 1.222317 
12.09364 
1 1 1 12 13 -13 o 10.29400 5.060770 -6.079798      3.322161 -5.296134      
3.344786 -63.41961      28.61089 10.74358 5.238358 22.47636 11.49146 -11.73278 
12.62910 
1 1 1 12 13 -10 o 30.17663 10.18378 8.539089       6.672565 12.94035       
8.047246 -1.144995      11.93680 35.94262 11.10858 27.53549 12.14128 8.407131 
16.45634 
1 1 1 12 13 -7  o 103.5608 8.715072 100.0682       16.36510 147.0011       
39.08689 90.09226       18.02063 122.3853 17.98647 97.86732 10.21096 24.51801 
20.68277 
1 1 1 12 13 -4  o 250.8001 10.85909 581.3914       49.84593 635.5752       
74.61349 537.7179       66.98715 260.3666 15.73142 239.5485 15.35975 20.81808 
21.98635 
1 1 1 12 13 -1  f 91.75515 6.598692 77.60951       11.00745 88.43563       
15.72502 67.20818       15.41344 97.71226 8.890177 84.88790 10.12026 12.82436 
13.47052 
1 1 1 12 13 2   o 40.28116 10.29848 15.50800       7.621860 14.87906       
10.70793 16.15390       10.85138 40.49662 12.85828 41.84927 12.89393 -1.352650 
18.20958 
1 1 1 12 13 5   o 83.55930 6.579015 64.57767       9.980148 79.99184       
14.43678 50.46869       13.81206 92.74628 8.602752 73.09467 10.63634 19.65162 
13.67988 
1 1 1 12 13 8   o 62.36267 7.227752 36.49728       8.096725 44.21811       
11.75893 29.53654       11.16513 68.11344 9.707124 54.99951 11.46333 13.11393 
15.02119 
1 1 1 12 13 11  o 94.41033 6.443266 86.10652       11.06705 91.98737       
15.65746 80.23510       15.64490 95.18047 9.098900 88.10263 9.872044 7.077835 
13.42562 
1 1 1 12 13 14  o 16.97745 8.286033 -3.976597      8.427597 -6.880442      
8.833876 25.43235       28.11281 16.38791 8.093815 24.00112 12.18825 -7.613209 
14.63090 
1 1 1 12 14 -14 o 22.33145 11.46946 45.28340       32.18624 -53.26764      
63.29603 79.65359       37.37979 19.68829 10.24753 23.38163 12.02060 -3.693340 
15.79578 
1 1 1 12 14 -11 o 44.45902 11.02090 21.80544       8.922931 19.57271       
11.32625 25.45829       14.48718 40.86062 13.25093 45.10929 15.00418 -4.248669 
20.01781 
1 1 1 12 14 -8  o 31.60751 10.60369 8.952942       7.233757 1.950001       
8.972960 21.95353       12.22579 26.71215 11.11029 47.11144 13.49060 -20.39928 
17.47670 
1 1 1 12 14 -5  o 192.2933 7.969682 340.8204       28.04875 343.3526       
58.33928 340.0591       31.98853 189.9451 16.95963 191.8681 9.109259 -1.923004 
19.25117 
1 1 1 12 14 -2  o 287.6446 11.04560 764.1126       58.15054 853.9711       
85.75388 687.6179       79.12063 302.3654 15.54839 271.0661 16.01914 31.29929 
22.32410 
1 1 1 12 14 1   o 223.1319 6.519974 456.9631       26.62661 465.3695       
37.91035 448.7789       37.40615 224.8457 9.212230 220.7952 9.256461 4.050522 
13.05937 
1 1 1 12 14 4   o 258.0977 7.766950 613.1130       36.68960 662.3288       
61.95676 586.5331       45.53160 266.9871 12.67915 251.9974 9.872074 14.98970 
16.06918 
1 1 1 12 14 7   o 25.84942 10.71167 1.789283       8.296482 3.643470       
13.73954 0.7252266      10.40826 33.43727 13.81447 27.82701 11.79368 5.610256 
18.16399 
1 1 1 12 14 10  o 86.73271 6.480278 71.69871       10.21260 71.86996       
14.75892 71.54138       14.14616 84.82525 9.679860 84.93194 9.249939 
-0.1066895     13.38884 
1 1 1 12 14 13  o 19.12473 9.126601 -4.453850      8.910847 -4.387082      
9.460990 -4.978396      26.51805 19.64495 9.382957 26.50321 13.24271 -6.858263 
16.22989 
1 1 1 12 15 -12 o 25.12961 10.33141 5.257912       7.636209 12.78757       
9.408776 -9.274293      13.07107 32.38173 11.97947 22.53624 10.83396 9.845488 
16.15186 
1 1 1 12 15 -9  o 25.97497 10.07532 4.629819       6.847058 8.194324       
8.045035 -4.737239      13.04157 30.70751 11.12185 27.02070 12.24135 3.686815 
16.53923 
1 1 1 12 15 -6  o 112.1121 8.472837 117.0593       17.25725 135.9568       
41.36688 113.0775       18.98851 116.6236 20.10627 109.9225 9.532737 6.701134 
22.25164 
1 1 1 12 15 -3  o 129.5963 11.55863 156.7667       27.12843 0.000000       
0.000000 156.7667       27.12843 ?        ?        129.5963 11.55863 0.000000 
11.55863 
1 1 1 12 15 0   o 119.9423 6.261140 132.4081       13.69700 147.4518       
19.71492 118.3715       19.04349 126.2893 8.580327 112.9804 9.291834 13.30891 
12.64754 
1 1 1 12 15 3   o 152.1362 6.154765 212.5455       17.13770 247.4807       
24.80990 180.6639       23.70085 163.7242 8.306701 139.6455 9.326823 24.07867 
12.48963 
1 1 1 12 15 6   o 120.6716 8.575696 135.5704       18.81681 156.2987       
25.57468 111.1053       27.78443 128.9521 10.93928 107.4252 14.50211 21.52697 
18.16533 
1 1 1 12 15 9   o 84.15372 6.778945 67.09598       10.35251 91.69256       
15.37408 46.69062       14.00308 97.43533 8.713075 67.79893 11.70804 29.63639 
14.59438 
1 1 1 12 15 12  f 35.54661 12.66812 16.41073       10.39121 13.40259       
11.31100 32.68253       26.30692 32.84027 12.88995 40.42425 17.91397 -7.583977 
22.06946 
1 1 1 12 16 -13 o 16.68447 8.451317 -20.59002      12.95291 0.000000       
0.000000 -20.59002      12.95291 ?        ?        16.68447 8.451317 0.000000 
8.451317 
1 1 1 12 16 -10 o 33.87643 12.24729 11.44334       9.749165 11.75975       
10.36907 9.031850       28.62535 34.39238 12.60043 40.59043 18.28518 -6.198051 
22.20628 
1 1 1 12 16 -7  o 90.67864 7.068100 76.83807       11.63784 82.70308       
16.03944 70.31760       16.91197 93.33363 9.522901 85.43816 11.07582 7.895477 
14.60683 
1 1 1 12 16 -4  o 181.8450 8.084444 305.0703       26.90667 271.8040       
57.14812 314.5448       30.49856 167.7142 18.94998 184.4623 9.033652 -16.74806 
20.99306 
1 1 1 12 16 -1  f 85.26055 7.057440 67.26775       10.91394 78.20470       
15.58337 56.73861       15.29009 91.61212 9.428580 77.56378 11.08605 14.04834 
14.55331 
1 1 1 12 16 2   o 247.1586 6.894398 561.5273       31.18749 597.7919       
44.73153 527.2234       43.50556 254.4816 9.603930 238.9141 9.949348 15.56750 
13.82841 
1 1 1 12 16 5   o 250.2327 6.903663 577.2792       31.61783 593.6578       
45.26308 561.6713       44.18513 252.8187 9.781975 245.9001 9.817683 6.918533 
13.85907 
1 1 1 12 16 8   o 104.3915 6.351826 102.0839       12.07820 102.8445       
17.67086 101.4171       16.54679 103.3632 9.445164 102.9363 8.869472 0.4268951 
12.95680 
1 1 1 12 16 11  o 16.20453 7.556754 -4.031251      5.497287 -9.115673      
9.746109 -1.658850      6.657399 20.03556 9.556693 19.56716 8.816040 0.4684067 
13.00204 
1 1 1 12 17 -11 o 34.56632 11.61766 14.03812       8.683496 24.08097       
11.35427 -0.1119781     13.47754 43.59745 13.14113 26.84242 12.27013 16.75504 
17.97902 
1 1 1 12 17 -8  o 62.17209 8.768433 37.68468       9.700542 40.10657       
12.69311 34.28390       15.04110 62.90686 11.44625 56.57313 14.46895 6.333725 
18.44904 
1 1 1 12 17 -5  o 154.8539 8.339820 223.0929       23.54960 297.3196       
56.26137 207.3255       25.93048 174.0402 17.91861 148.8788 9.566979 25.16141 
20.31265 
1 1 1 12 17 -2  o 177.6839 6.473140 290.2814       21.05094 306.7829       
30.29999 274.8851       29.26789 182.2502 9.083769 172.2301 9.319501 10.02005 
13.01414 
1 1 1 12 17 1   o 233.2417 6.777642 500.2292       28.93299 477.2466       
41.42912 522.1105       40.42422 227.1919 9.963326 237.7905 9.288355 -10.59856 
13.62136 
1 1 1 12 17 4   o 229.3659 6.713820 484.7796       28.18428 511.6619       
40.53299 459.6149       39.21677 234.8524 9.429860 222.5231 9.629159 12.32932 
13.47750 
1 1 1 12 17 7   o 44.17854 13.48346 19.51472       11.89919 21.91241       
15.43291 15.99971       18.68586 46.93789 15.48015 43.88295 16.74121 3.054935 
22.80138 
1 1 1 12 17 10  o 18.90520 8.640426 -3.246770      6.679605 13.67487       
10.88093 -13.48018      8.461648 36.09815 12.95271 17.07470 8.326714 19.02345 
15.39827 
1 1 1 12 17 13  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 18 -12 o 15.13097 7.688528 -27.58447      11.30997 0.000000       
0.000000 -27.58447      11.30997 ?        ?        15.13097 7.688528 0.000000 
7.688528 
1 1 1 12 18 -9  o 26.54952 10.44865 4.921421       7.450837 9.870643       
9.295995 -3.970193      12.45999 32.64213 11.93496 26.24278 11.91890 6.399353 
16.86723 
1 1 1 12 18 -6  o 105.6525 9.470443 106.4014       18.11857 183.3882       
49.40893 94.44022       19.47528 129.6141 21.58715 98.82697 10.95124 30.78710 
24.20609 
1 1 1 12 18 -3  f 112.0712 6.803483 116.2290       13.88909 131.7942       
20.21614 102.3141       19.11440 118.7989 9.373896 104.3945 10.13160 14.40443 
13.80287 
1 1 1 12 18 0   o 30.46290 11.24198 6.835348       8.275876 -2.528350      
11.61970 16.47532       11.78987 27.52261 12.06175 42.30542 13.49859 -14.78282 
18.10243 
1 1 1 12 18 3   o 87.38113 7.200042 70.93428       11.41241 66.22789       
16.57081 75.18078       15.74037 83.53962 11.11362 89.43251 9.775563 -5.892891 
14.80116 
1 1 1 12 18 6   o 68.59031 8.079303 44.68451       9.947974 48.26991       
14.57018 41.55360       13.61542 69.98037 11.79518 64.77248 11.92441 5.207886 
16.77253 
1 1 1 12 18 9   o 36.78568 11.08915 14.03952       8.084863 9.724594       
12.49422 17.14778       10.60428 34.34346 13.52584 40.17064 12.80026 -5.827171 
18.62243 
1 1 1 12 18 12  o 33.94778 11.10511 17.95280       7.948224 29.09524       
12.92537 11.17727       10.07916 36.53307 13.92686 26.34271 11.39224 10.19035 
17.99279 
1 1 1 12 19 -10 o 28.62268 11.00634 8.092220       8.116432 9.889262       
10.18635 4.967440       13.43226 31.00124 12.21183 29.41292 12.92735 1.588314 
17.78328 
1 1 1 12 19 -7  o 37.26875 11.51455 13.80455       8.647003 8.217899       
11.17884 22.12630       13.64359 33.23735 12.87894 46.17332 14.49638 -12.93598 
19.39103 
1 1 1 12 19 -4  o 42.27078 16.90306 10.81968       19.79352 37.02816       
36.29882 -0.2710882     23.61306 62.76215 23.46792 39.81413 17.32735 22.94802 
29.17157 
1 1 1 12 19 -1  o 49.63538 10.47224 23.81114       9.214346 31.99129       
13.21460 16.07020       12.85495 57.21168 12.92491 42.22589 14.13562 14.98579 
19.15382 
1 1 1 12 19 2   o 143.7336 6.508821 190.6148       17.12257 206.2902       
24.62595 175.9439       23.82391 148.6862 9.092980 137.1333 9.551734 11.55292 
13.18779 
1 1 1 12 19 5   o 92.97284 7.077233 80.98470       11.95237 64.99475       
17.11032 96.22318       16.70342 81.51654 11.81264 100.6334 9.169541 -19.11689 
14.95390 
1 1 1 12 19 8   o 79.00327 11.22079 63.13199       15.76877 68.12914       
28.00567 60.81233       19.08085 74.68217 20.06214 75.33791 14.36234 
-0.6557312     24.67319 
1 1 1 12 19 11  o 33.38127 11.27367 15.24335       8.177278 11.40208       
12.97930 17.77162       10.52993 29.17120 12.76698 34.16248 12.66620 -4.991274 
17.98412 
1 1 1 12 20 -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 12 20 -8  o 43.62850 11.47716 20.07136       9.287819 24.73314       
12.23282 13.72627       14.27151 47.55943 13.45173 38.21309 14.61820 9.346336 
19.86556 
1 1 1 12 20 -5  o 125.5284 11.11332 152.5643       25.26864 100.0770       
58.16002 164.7772       28.05484 86.79212 30.04602 129.9587 11.92801 -43.16656 
32.32709 
1 1 1 12 20 -2  o 107.3343 7.091470 107.3046       13.85253 109.9054       
19.85504 104.8379       19.33612 107.6479 10.19927 105.1244 10.17721 2.523506 
14.40835 
1 1 1 12 20 1   o 55.21140 16.14882 30.41492       17.35275 31.15722       
29.22919 30.01089       21.56420 58.34916 21.18918 55.53019 18.29787 2.818966 
27.99631 
1 1 1 12 20 4   o 33.21325 11.74268 9.494282       8.911440 3.036497       
12.78986 15.58738       12.42348 31.62170 13.21778 40.90407 13.89537 -9.282372 
19.17787 
1 1 1 12 20 7   f 66.37137 8.841823 42.84441       10.47347 42.15400       
15.36133 43.44416       14.31717 63.43117 13.63726 65.06223 12.47716 -1.631065 
18.48390 
1 1 1 12 20 10  o 16.47307 7.869321 -6.319641      6.660628 -10.53598      
11.94156 -4.415530      8.024889 21.01018 10.16314 19.19089 9.007710 1.819298 
13.58044 
1 1 1 12 21 -9  o 25.66161 10.82674 4.235404       8.707959 10.57179       
10.64247 -8.600099      15.14705 31.52596 12.46196 25.04274 11.93645 6.483227 
17.25628 
1 1 1 12 21 -6  o 28.40282 12.38988 -0.4454324     12.13474 -54.66163      
47.08207 3.412292       12.55904 40.25768 19.63425 31.11726 13.05855 9.140421 
23.58028 
1 1 1 12 21 -3  o 43.02293 11.61028 18.31692       9.354109 14.68116       
13.22177 21.96033       13.23566 40.55151 14.30699 47.00613 14.19256 -6.454624 
20.15238 
1 1 1 12 21 0   o 30.43865 11.40416 6.834549       8.580075 1.490905       
11.84894 12.72537       12.44080 29.80957 12.60587 38.64458 13.85180 -8.835011 
18.72913 
1 1 1 12 21 3   o 31.00754 11.67535 7.105961       9.014832 15.94774       
12.92470 -1.270603      12.58008 41.49299 14.17252 28.91130 12.61334 12.58169 
18.97252 
1 1 1 12 21 6   o 39.22575 11.97948 15.40001       9.390541 19.86543       
13.73687 11.48263       12.86630 44.29190 14.60465 37.01445 13.94604 7.277451 
20.19376 
1 1 1 12 21 9   o 39.14959 11.80420 18.34941       9.160440 14.86400       
14.21827 20.82285       11.97763 35.22894 14.24142 40.16002 13.64374 -4.931076 
19.72231 
1 1 1 12 22 -7  o 43.10598 11.99945 20.20626       9.815178 9.876162       
12.86356 34.60129       15.18501 34.19527 13.64252 54.53733 14.82431 -20.34206 
20.14643 
1 1 1 12 22 -4  o 32.20472 13.31672 4.255560       12.78315 66.04955       
45.31541 -1.086910      13.32428 74.04375 26.44754 29.63619 12.95392 44.40755 
29.44955 
1 1 1 12 22 -1  o 37.89391 12.28241 13.49626       9.732033 -3.808261      
13.53751 32.00468       14.00051 28.75391 12.79119 56.43833 13.69333 -27.68443 
18.73825 
1 1 1 12 22 2   o 102.8496 8.421144 99.68168       15.71297 97.10882       
19.93996 103.8968       25.52228 100.4860 11.02302 102.5454 13.96155 -2.059464 
17.78853 
1 1 1 12 22 5   o 63.09548 9.879323 39.05105       11.03426 48.54064       
16.10501 30.65521       15.14849 68.83133 13.26500 53.88941 14.87244 14.94192 
19.92862 
1 1 1 12 22 8   o 20.07849 9.282839 -4.044621      8.025205 -27.85750      
12.79783 11.38740       10.30248 18.45762 9.219182 32.84353 12.45440 -14.38591 
15.49533 
1 1 1 12 23 -5  o 20.68167 9.991437 -15.93842      11.44894 71.26135       
47.07043 -21.42162      11.80341 68.64571 26.47544 19.55534 9.598667 49.09036 
28.16174 
1 1 1 12 23 -2  o 41.12849 13.32415 16.37541       11.45399 5.068964       
15.32321 30.69239       17.24298 35.06422 14.54604 54.43874 16.14592 -19.37452 
21.73196 
1 1 1 12 23 1   o 79.78810 8.525007 60.43995       12.25650 50.54042       
17.38071 70.23220       17.28628 70.80988 13.90737 84.94175 11.40748 -14.13187 
17.98737 
1 1 1 12 23 4   o 62.33097 11.70559 39.22511       12.86345 46.09200       
16.24561 27.68389       21.06115 66.59803 13.78232 51.29641 18.06136 15.30162 
22.71926 
1 1 1 12 23 7   o 30.31013 11.82791 8.357269       9.480260 -10.66834      
14.76661 21.69763       12.36503 24.98671 11.87454 42.56868 13.84754 -17.58197 
18.24169 
1 1 1 12 24 -6  o 46.20778 19.41850 29.32912       27.83453 -33.03790      
56.90880 48.94052       31.91216 39.66170 19.75102 53.95557 21.49983 -14.29387 
29.19496 
1 1 1 12 24 -3  o 57.08907 11.09709 33.03830       11.17734 32.32597       
15.76064 33.75909       15.85407 54.53677 15.21397 55.75025 15.14461 -1.213482 
21.46681 
1 1 1 12 24 0   o 27.93235 11.53613 3.100106       9.576478 2.702027       
13.38055 3.518145       13.71190 31.60579 13.38232 32.39918 13.62312 
-0.7933865     19.09649 
1 1 1 12 24 3   o 35.50045 12.32986 11.95763       9.798003 28.45342       
14.31750 -2.572226      13.43728 51.47914 14.55023 28.46104 12.69636 23.01810 
19.31079 
1 1 1 12 24 6   o 40.40559 18.92026 7.166233       35.04733 7.166233       
35.04733 0.000000       0.000000 40.40559 18.92026 ?        ?        0.000000 
18.92026 
1 1 1 12 25 -4  o 51.27996 19.82910 34.70201       26.45728 30.28904       
52.51844 36.20285       30.62762 50.86983 23.59885 51.70101 20.90137 
-0.8311729     31.52416 
1 1 1 12 25 -1  o 64.08251 19.82153 49.99083       25.61568 106.2000       
51.93280 31.91877       29.44705 81.66779 28.38515 53.30544 20.83347 28.36235 
35.21009 
1 1 1 12 25 2   o 52.54124 18.06568 32.03928       21.00886 5.981722       
43.73156 39.85743       23.95410 47.58059 21.87950 57.30010 19.29554 -9.719509 
29.17242 
1 1 1 13 1  -18 o 8.313065 4.325160 -18.51115      23.40275 47.43420       
58.76918 -30.93921      25.51286 ?        ?        8.270078 4.300504 0.000000 
4.300504 
1 1 1 13 1  -15 o 19.34713 8.057201 3.514994       4.727577 -41.52846      
42.06170 4.091305       4.757724 23.33107 12.03038 19.97613 8.177057 3.354942 
14.54628 
1 1 1 13 1  -12 o 145.1620 11.34724 206.7028       29.90777 192.3036       
47.69059 216.0365       38.39637 130.6494 20.62889 145.2840 14.63938 -14.63458 
25.29551 
1 1 1 13 1  -9  f 146.5809 9.964167 198.8841       26.57299 239.6160       
41.32599 170.1715       34.69701 160.0734 14.25491 134.6812 14.29441 25.39221 
20.18744 
1 1 1 13 1  -6  o 462.2400 11.15021 1959.879       94.33201 1934.378       
115.6881 2010.472       162.9508 458.9412 13.77283 467.1205 19.05983 -8.179352 
23.51527 
1 1 1 13 1  -3  o 500.0371 12.01675 2291.497       109.9759 2262.526       
135.8903 2346.491       187.2259 496.6671 14.94909 505.3224 20.24366 -8.655273 
25.16508 
1 1 1 13 1  0   f 282.0836 8.218499 728.7075       42.43056 767.7929       
53.64400 663.3906       69.34676 289.4948 10.12446 268.5794 14.15735 20.91537 
17.40504 
1 1 1 13 1  3   o 167.2213 5.724987 255.9800       17.52163 254.7159       
27.31978 256.8633       22.83705 166.5245 8.997157 167.4902 7.449756 
-0.9657593     11.68108 
1 1 1 13 1  6   o 201.8869 5.421948 373.1944       20.03420 363.5410       
26.86041 385.2983       30.07691 199.2121 7.366967 205.0675 8.013606 -5.855453 
10.88531 
1 1 1 13 1  9   o 129.2003 6.019719 153.1461       14.23469 149.7434       
16.51915 162.9600       28.05396 127.4971 7.107385 132.3087 11.70584 -4.811554 
13.69458 
1 1 1 13 1  12  o 38.90130 10.52033 15.14156       7.670625 17.48418       
8.329129 2.059005       19.68313 41.69171 10.82113 36.54137 15.86128 5.150337 
19.20097 
1 1 1 13 1  15  o 19.07836 9.175755 -2.932319      9.401196 0.9850829      
9.975157 -34.06449      28.12065 20.92233 9.888810 21.66056 11.09862 
-0.7382259     14.86499 
1 1 1 13 1  18  o 8.574306 4.465296 10.91493       15.48280 7.428005       
16.14274 50.96450       54.70848 8.514718 4.434374 ?        ?        0.000000 
4.434374 
1 1 1 13 2  -16 o 21.02330 10.75457 26.55362       25.37899 65.50533       
54.30947 15.67123       28.70612 20.58691 10.70102 20.09537 10.34156 0.4915428 
14.88153 
1 1 1 13 2  -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 13 2  -10 o 41.16880 15.56992 12.28265       16.07459 -2.416354      
28.10160 19.43127       19.59738 43.11161 18.82904 48.11269 17.36881 -5.001080 
25.61656 
1 1 1 13 2  -7  o 316.6088 14.50743 923.1017       84.06626 923.1017       
84.06626 0.000000       0.000000 316.6088 14.50743 ?        ?        0.000000 
14.50743 
1 1 1 13 2  -4  o 218.0342 7.614753 435.3249       30.38708 440.3541       
38.25657 426.7281       50.01743 219.2491 9.533662 215.3676 12.74588 3.881485 
15.91691 
1 1 1 13 2  -1  o 524.2481 12.42407 2518.740       119.2090 2513.885       
148.1197 2527.666       200.8492 523.5344 15.45821 524.4775 20.92352 
-0.9431763     26.01441 
1 1 1 13 2  2   o 853.2049 16.34916 6678.472       255.3038 6364.339       
365.3397 6978.286       356.9158 831.6918 24.00082 871.1897 22.38436 -39.49792 
32.81918 
1 1 1 13 2  5   o 494.1627 11.61451 2239.176       105.0459 2239.702       
131.9802 2238.266       173.5150 493.9342 14.59928 493.2049 19.22212 0.7293396 
24.13770 
1 1 1 13 2  8   o 243.0494 10.24609 543.1516       45.57862 543.1516       
45.57862 0.000000       0.000000 243.0494 10.24609 ?        ?        0.000000 
10.24609 
1 1 1 13 2  11  o 159.3305 6.693968 235.9598       19.52050 218.8563       
22.55613 286.9841       38.95922 152.7023 8.099652 172.1000 12.45273 -19.39775 
14.85513 
1 1 1 13 2  14  o 47.61459 10.86161 26.73129       9.256059 26.15538       
9.791460 31.56961       28.38017 46.30256 11.58307 39.83337 18.05093 6.469193 
21.44770 
1 1 1 13 2  17  o 14.34159 7.374457 21.53139       14.16271 10.10018       
14.91342 126.5757       45.20823 13.44232 6.940657 13.90355 7.240954 
-0.4612303     10.03016 
1 1 1 13 3  -17 o 13.17884 6.860386 59.77830       29.12700 41.81433       
62.23377 64.81699       32.95972 12.49637 6.495783 13.05060 6.795916 
-0.5542326     9.401046 
1 1 1 13 3  -14 o 24.61913 12.10840 -15.43681      19.08346 43.84090       
39.57721 -33.39395      21.78302 38.62611 18.63994 23.14309 11.62591 15.48302 
21.96837 
1 1 1 13 3  -11 f 52.75065 16.50136 28.25959       17.69663 -23.10951      
29.00622 58.71698       22.33503 36.35779 17.08461 75.20036 16.66580 -38.84257 
23.86698 
1 1 1 13 3  -8  o 384.5722 12.67250 1364.443       89.19663 1337.327       
129.0946 1389.213       123.3851 378.9653 18.61231 386.6558 17.43532 -7.690491 
25.50311 
1 1 1 13 3  -5  o 220.8198 7.864361 446.6877       31.78409 433.4426       
39.95943 469.5008       52.44267 217.4504 10.04039 225.8419 12.73939 -8.391479 
16.22040 
1 1 1 13 3  -2  o 479.0206 11.88868 2102.598       104.2309 2012.723       
130.0225 2264.206       174.3541 468.4785 15.16423 496.5672 19.18429 -28.08865 
24.45386 
1 1 1 13 3  1   f 585.4393 11.90049 3140.423       127.5132 2990.441       
184.9755 3276.233       176.0193 570.8533 17.70440 597.6531 16.09173 -26.79987 
23.92467 
1 1 1 13 3  4   o 145.9128 5.264815 194.9023       14.05998 199.4864       
19.94495 190.3741       19.82324 147.4073 7.416440 143.9837 7.548629 3.423523 
10.58231 
1 1 1 13 3  7   o 34.93534 8.853896 11.63111       5.668407 8.375208       
7.859757 15.16003       8.182665 31.87685 11.04477 39.98380 10.88788 -8.106953 
15.50912 
1 1 1 13 3  10  o 209.5184 6.667070 405.5995       25.56617 406.2584       
29.53737 403.6316       51.04897 209.3515 7.708812 205.4995 13.65040 3.851929 
15.67671 
1 1 1 13 3  13  o 30.50501 10.82434 9.026531       7.578687 6.921062       
8.045650 25.60146       22.57421 28.62755 10.97005 45.92928 18.15159 -17.30173 
21.20901 
1 1 1 13 3  16  o 21.19639 9.853150 11.36926       9.227816 10.33772       
9.536590 26.52953       36.55983 20.62085 9.722597 19.79488 10.25171 0.8259659 
14.12893 
1 1 1 13 4  -15 o 24.56983 12.29189 11.85485       23.16835 -11.18933      
47.65089 18.98902       26.51320 23.71564 12.25073 25.36805 12.75485 -1.652405 
17.68521 
1 1 1 13 4  -12 o 98.44817 13.90928 100.6794       24.36434 116.8132       
41.88402 92.42765       29.95382 95.42933 24.00294 90.03693 18.78464 5.392395 
30.47957 
1 1 1 13 4  -9  o 55.60539 18.90108 27.79973       22.98685 0.000000       
0.000000 27.79973       22.98685 ?        ?        55.60539 18.90108 0.000000 
18.90108 
1 1 1 13 4  -6  f 166.5903 7.835662 254.3670       23.89097 257.7606       
30.04589 248.5322       39.39714 167.3330 9.854087 163.9018 13.24648 3.431152 
16.50976 
1 1 1 13 4  -3  o 795.9623 17.97493 5819.633       261.8593 5719.913       
323.4995 6009.145       445.9629 788.2918 22.42220 806.0592 30.22898 -17.76740 
37.63703 
1 1 1 13 4  0   o 358.1747 9.115053 1174.883       59.75337 1110.745       
104.9471 1205.650       72.68526 347.9641 16.47887 362.7737 10.94718 -14.80957 
19.78368 
1 1 1 13 4  3   o 444.3523 9.144039 1808.657       74.36591 1726.344       
105.2509 1890.715       105.0879 433.8907 13.25369 454.1190 12.64371 -20.22833 
18.31731 
1 1 1 13 4  6   o 82.85091 5.690827 63.16497       8.577085 73.02180       
12.12578 53.29497       12.13388 88.94711 7.518946 75.71519 8.927712 13.23193 
11.67213 
1 1 1 13 4  9   o 144.1770 6.438781 191.2029       16.99058 188.8465       
20.09726 197.1067       31.81127 142.9242 7.711395 144.9765 12.09933 -2.052292 
14.34780 
1 1 1 13 4  12  o 55.53910 8.785278 30.20650       8.633150 30.53337       
9.462503 28.58325       21.08718 55.48097 9.670203 51.27844 18.07063 4.202530 
20.49538 
1 1 1 13 4  15  o 22.46706 9.971714 6.483597       8.182043 9.908306       
8.491303 -37.97961      30.59587 24.76671 10.57921 21.10137 10.84980 3.665346 
15.15381 
1 1 1 13 5  -16 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 13 5  -13 o 31.81000 14.61590 -0.3047771     19.46231 -33.10056      
36.64954 12.57612       22.96849 33.10964 16.37731 38.02346 16.79983 -4.913822 
23.46168 
1 1 1 13 5  -10 o 187.0942 10.87501 331.5497       37.07839 307.1572       
57.24527 349.1791       48.66657 174.9146 18.14557 189.8677 14.10538 -14.95303 
22.98311 
1 1 1 13 5  -7  o 227.5091 8.403468 475.0767       34.99176 449.8340       
43.89742 519.0696       57.95124 221.1647 10.84463 236.8956 13.42103 -15.73093 
17.25486 
1 1 1 13 5  -4  o 651.2254 27.63766 3930.119       329.4132 3930.119       
329.4132 0.000000       0.000000 651.2254 27.63766 ?        ?        0.000000 
27.63766 
1 1 1 13 5  -1  o 156.4166 6.609233 223.9975       18.92092 256.9742       
34.99632 210.3768       22.49158 167.0618 11.51589 151.3490 8.149580 15.71280 
14.10785 
1 1 1 13 5  2   o 539.9265 10.74257 2671.316       106.1576 2633.804       
150.3093 2708.650       149.9504 535.7532 15.32896 543.3360 15.07893 -7.582825 
21.50236 
1 1 1 13 5  5   o 286.9160 6.824900 754.0836       35.83929 709.0916       
50.63202 799.2623       50.73695 278.0696 9.948630 295.2549 9.388988 -17.18527 
13.67949 
1 1 1 13 5  8   o 166.0551 5.584297 252.9335       16.97185 264.2166       
23.79998 241.2593       24.20889 169.5417 7.669934 161.7524 8.204265 7.789276 
11.23111 
1 1 1 13 5  11  o 73.02466 7.832816 50.53249       10.30531 45.59215       
11.51766 70.36306       23.07564 68.80579 9.391257 82.56245 15.84708 -13.75666 
18.42080 
1 1 1 13 5  14  o 26.88087 11.64554 8.053552       10.56974 8.053552       
10.56974 0.000000       0.000000 26.88087 11.64554 ?        ?        0.000000 
11.64554 
1 1 1 13 5  17  o 11.55124 5.940581 7.634297       9.247800 8.047626       
9.499404 0.1401927      40.44905 11.56425 5.951133 11.05717 5.753359 0.5070801 
8.277507 
1 1 1 13 6  -17 o 10.27419 5.350309 -17.81951      26.33689 -46.06440      
61.92335 -11.58189      29.10006 ?        ?        10.35496 5.391351 0.000000 
5.391351 
1 1 1 13 6  -14 o 25.73833 12.69561 -3.722741      21.49383 -47.27701      
45.96980 8.462909       24.31541 26.35569 13.54522 28.48845 13.94041 -2.132767 
19.43728 
1 1 1 13 6  -11 o 74.96108 16.20506 59.00359       21.58492 7.729632       
36.37148 86.87949       26.81804 49.09829 21.43306 91.04569 16.70960 -41.94740 
27.17695 
1 1 1 13 6  -8  o 158.6477 6.381321 231.2558       18.52903 232.0690       
20.93288 228.3129       39.82344 158.8392 7.200503 155.8225 14.11695 3.016708 
15.84726 
1 1 1 13 6  -5  o 240.0628 9.997761 528.6511       43.92745 528.0208       
64.04930 529.2108       60.36029 239.1425 14.70481 239.5346 13.82691 
-0.3920441     20.18451 
1 1 1 13 6  -2  o 97.18637 9.357876 87.33625       16.43954 90.30273       
24.32393 84.84178       22.30507 98.24124 13.91718 95.28424 13.13966 2.957001 
19.13997 
1 1 1 13 6  1   o 651.5223 12.64224 3892.156       150.7516 3874.758       
213.4660 3909.465       212.9249 649.4162 17.95963 652.3361 17.83391 -2.919922 
25.31001 
1 1 1 13 6  4   o 27.29650 9.287703 6.276564       5.550430 -1.024698      
7.824479 13.67195       7.874751 23.26089 10.04850 38.12996 10.79560 -14.86907 
14.74847 
1 1 1 13 6  7   o 210.5857 5.962256 406.5718       22.97989 417.8230       
32.48875 395.3071       32.50821 213.2933 8.322376 207.4450 8.562127 5.848343 
11.94035 
1 1 1 13 6  10  o 201.9881 7.116491 378.6792       26.30874 382.7632       
31.12119 368.4514       49.24972 202.5177 8.396239 195.0218 13.88862 7.495941 
16.22931 
1 1 1 13 6  13  o 11.21183 5.662910 -17.31271      5.566003 -17.08128      
5.785606 -20.18896      20.39600 11.63701 5.864702 26.24379 12.82623 -14.60678 
14.10344 
1 1 1 13 6  16  o 17.30154 8.407555 7.631481       8.418252 4.806519       
8.655657 57.02073       36.19178 16.38249 8.076128 17.56654 9.123837 -1.184048 
12.18475 
1 1 1 13 7  -15 o 21.18758 10.82890 -10.64441      25.21333 15.47975       
56.45769 -17.15265      28.17951 23.22951 12.04998 21.07584 10.81971 2.153675 
16.19469 
1 1 1 13 7  -12 o 43.67937 17.19518 19.77374       20.18446 59.73177       
36.44288 2.091652       24.24250 62.86191 23.51263 37.46344 16.85648 25.39847 
28.93069 
1 1 1 13 7  -9  o 126.6897 7.777329 149.2869       17.94629 149.2869       
17.94629 0.000000       0.000000 126.6897 7.777329 ?        ?        0.000000 
7.777329 
1 1 1 13 7  -6  o 225.4005 10.25212 466.8930       42.29383 483.6588       
63.02953 453.1609       57.04260 228.3539 15.16717 221.1976 14.16439 7.156204 
20.75266 
1 1 1 13 7  -3  o 127.7337 7.180675 149.9205       16.71914 196.9876       
32.79298 133.3889       19.43476 145.9951 12.38950 120.3190 8.888370 25.67619 
15.24804 
1 1 1 13 7  0   o 365.3657 11.57642 1223.907       77.41235 1279.727       
110.9333 1170.924       108.0778 373.2664 16.23807 357.0217 16.53992 16.24469 
23.17852 
1 1 1 13 7  3   o 489.1776 9.908846 2193.690       88.71519 2255.003       
125.6671 2132.776       125.2583 495.5508 13.85560 481.8918 14.20197 13.65894 
19.84121 
1 1 1 13 7  6   o 180.5669 5.685409 298.7570       18.78920 289.6715       
26.54116 307.8849       26.60283 177.6780 8.161649 183.1921 7.934373 -5.514114 
11.38274 
1 1 1 13 7  9   o 136.8642 5.582284 172.5435       13.98331 174.0191       
19.57350 171.0053       19.98365 136.7967 7.850665 135.5356 8.092828 1.261108 
11.27505 
1 1 1 13 7  12  o 35.08585 11.04075 12.65136       7.909112 13.37166       
8.574311 8.542068       20.47989 35.98664 11.51462 38.03403 16.34273 -2.047386 
19.99178 
1 1 1 13 7  15  o 36.09447 12.43542 26.67734       9.956789 30.56914       
10.46764 -10.30079      32.26606 38.63738 12.74929 21.86685 11.23747 16.77053 
16.99486 
1 1 1 13 8  -16 o 14.20215 7.386347 8.556722       27.93844 -16.50489      
63.09707 14.66854       31.15947 14.03217 7.301868 14.28849 7.435371 
-0.2563133     10.42123 
1 1 1 13 8  -13 o 54.31861 19.76198 62.41407       25.44126 17.41750       
46.28572 81.89382       30.45433 36.05540 17.93180 58.17692 21.54642 -22.12151 
28.03208 
1 1 1 13 8  -10 o 67.38459 16.69841 46.99797       20.48947 69.88273       
34.46243 34.48569       25.48244 79.44898 22.61542 58.40911 19.90044 21.03987 
30.12449 
1 1 1 13 8  -7  o 228.0822 10.50673 480.9895       43.85988 486.6915       
65.33900 476.3129       59.17287 227.4601 15.79278 225.5240 14.41109 1.936081 
21.37970 
1 1 1 13 8  -4  o 287.3193 8.360249 756.7943       43.96352 777.0121       
81.11556 748.3853       52.31340 290.1276 15.33031 285.6091 10.00766 4.518463 
18.30770 
1 1 1 13 8  -1  o 78.26720 12.94614 57.69886       17.89674 0.000000       
0.000000 57.69886       17.89674 ?        ?        78.26720 12.94614 0.000000 
12.94614 
1 1 1 13 8  2   o 660.8046 18.17598 4019.763       219.8261 4142.572       
312.5906 3899.605       309.1992 668.9003 25.53325 648.8380 26.03717 20.06238 
36.46754 
1 1 1 13 8  5   o 383.5487 11.77174 1352.556       82.63605 1334.159       
118.1394 1370.180       115.6311 379.9707 16.98776 385.1925 16.40168 -5.221771 
23.61353 
1 1 1 13 8  8   o 194.9555 5.898861 349.7202       21.04806 357.2679       
29.71751 342.1227       29.81565 196.5343 8.261628 192.2706 8.472724 4.263718 
11.83391 
1 1 1 13 8  11  o 33.17855 11.06617 10.41351       7.878533 8.203234       
8.645014 21.24613       19.13854 31.31032 11.50015 46.60958 17.11228 -15.29926 
20.61756 
1 1 1 13 8  14  o 22.96395 10.09569 4.329432       8.197132 4.309164       
8.612580 4.524439       26.71512 23.16314 10.25807 27.55080 13.68900 -4.387661 
17.10604 
1 1 1 13 9  -14 o 17.07829 8.781826 -71.01366      20.09813 -33.63796      
43.49892 -81.15821      22.66212 25.79749 13.25306 17.69013 9.107855 8.107367 
16.08094 
1 1 1 13 9  -11 o 43.11225 17.02250 16.23896       19.83607 20.30919       
35.36345 14.37045       23.96038 50.35046 21.55058 43.90497 18.19944 6.445488 
28.20721 
1 1 1 13 9  -8  o 52.89991 16.62411 26.77259       17.93785 20.29193       
29.54910 30.55446       22.57292 53.81794 20.91505 56.84550 18.72044 -3.027554 
28.06946 
1 1 1 13 9  -5  o 111.9727 7.842654 115.6201       15.97105 166.7296       
33.63061 100.7371       18.14805 133.6774 13.95131 104.2606 9.618915 29.41674 
16.94588 
1 1 1 13 9  -2  o 260.6656 7.999683 622.6404       38.16498 614.3595       
70.48398 626.0755       45.39560 258.0569 14.98792 261.3112 9.491772 -3.254364 
17.74067 
1 1 1 13 9  1   o 155.9539 5.783114 222.7162       16.50693 214.7101       
23.49948 230.5143       23.19220 152.8374 8.433428 158.4104 8.025459 -5.572937 
11.64177 
1 1 1 13 9  4   o 426.5262 8.996833 1669.110       70.23341 1632.058       
99.43292 1706.002       99.21752 421.1959 12.89845 430.6859 12.58692 -9.489960 
18.02222 
1 1 1 13 9  7   o 247.5481 6.477081 563.6512       29.34589 579.1923       
41.56391 548.2032       41.43908 250.3265 9.071960 243.4765 9.299179 6.850037 
12.99135 
1 1 1 13 9  10  o 43.66656 10.33820 18.83127       8.134386 20.72816       
9.056256 10.91116       18.50514 45.70767 10.96601 40.96564 16.35684 4.742023 
19.69263 
1 1 1 13 9  13  o 15.27660 7.409236 -8.194914      6.453945 -5.281143      
6.733096 -41.16497      22.64889 16.97164 8.051754 22.59843 11.41519 -5.626787 
13.96916 
1 1 1 13 9  16  o 13.49035 6.837223 5.592744       8.555709 8.225828       
8.824302 -35.69615      34.94336 13.92948 7.046717 12.71146 6.620066 1.218019 
9.668583 
1 1 1 13 10 -15 o 18.13442 9.363304 2.576270       27.13785 11.05563       
59.80592 0.3776419      30.45360 18.36922 9.563700 18.08843 9.367554 0.2807941 
13.38714 
1 1 1 13 10 -12 o 22.79131 11.51380 -54.41090      23.07656 0.000000       
0.000000 -54.41090      23.07656 ?        ?        22.79131 11.51380 0.000000 
11.51380 
1 1 1 13 10 -9  o 120.2235 7.675095 134.8844       16.80000 130.9368       
19.44238 146.5190       33.37743 117.9906 9.072661 121.9888 15.28499 -3.998215 
17.77482 
1 1 1 13 10 -6  o 79.23843 9.465156 58.77682       13.45521 56.99914       
30.74332 59.19802       14.96455 76.05212 21.26018 79.30920 10.57271 -3.257080 
23.74400 
1 1 1 13 10 -3  o 219.8524 7.606496 443.1573       30.60724 488.9113       
58.58506 425.9808       35.89553 229.9926 13.98398 215.4621 9.102510 14.53055 
16.68555 
1 1 1 13 10 0   o 271.3665 6.902662 674.6420       34.28320 684.5021       
48.83834 665.0631       48.13679 273.1903 9.767584 269.2833 9.766955 3.907013 
13.81300 
1 1 1 13 10 3   o 462.6202 9.622687 1964.422       81.47594 2045.186       
115.7246 1885.040       114.7306 471.3666 13.41400 452.4476 13.85488 18.91904 
19.28453 
1 1 1 13 10 6   o 305.6625 7.238424 859.5026       40.49437 876.7414       
57.41359 842.4378       57.12288 307.9215 10.18747 301.7899 10.34182 6.131622 
14.51681 
1 1 1 13 10 9   o 93.05363 5.861643 80.28056       9.931979 85.47215       
14.14830 75.23654       13.94577 95.45672 8.177150 89.39002 8.631387 6.066696 
11.88977 
1 1 1 13 10 12  o 21.22197 9.838826 -4.357156      9.107904 -4.357156      
9.107904 0.000000       0.000000 21.22197 9.838826 ?        ?        0.000000 
9.838826 
1 1 1 13 10 15  o 15.92070 7.942971 -2.486410      9.383821 -2.486410      
9.383821 0.000000       0.000000 15.92070 7.942971 ?        ?        0.000000 
7.942971 
1 1 1 13 11 -13 o 42.35173 18.69059 49.39643       28.34908 85.07605       
54.34858 36.05998       33.22753 39.82370 19.74190 37.08262 17.67626 2.741085 
26.49892 
1 1 1 13 11 -10 o 70.84326 9.169189 48.63903       11.60985 57.62952       
12.89684 10.21722       26.66124 77.12713 9.325653 44.36844 18.84379 32.75869 
21.02513 
1 1 1 13 11 -7  o 171.4302 7.846884 271.4305       24.62028 301.6803       
52.46077 262.8860       27.88146 177.3759 16.34347 168.2110 9.090084 9.164948 
18.70130 
1 1 1 13 11 -4  o 385.6389 10.03169 1369.736       70.80493 1400.541       
129.6774 1356.652       84.51497 387.0678 18.30496 383.2485 12.04883 3.819275 
21.91451 
1 1 1 13 11 -1  o 293.2114 8.413821 788.6216       45.15257 844.3123       
82.90425 765.1356       53.83811 302.6137 14.96855 288.6529 10.19073 13.96082 
18.10825 
1 1 1 13 11 2   o 245.9750 8.979302 555.4092       40.42425 582.7508       
56.66319 527.0703       57.68762 251.6135 12.30435 238.8207 13.24981 12.79285 
18.08189 
1 1 1 13 11 5   o 264.4151 6.788313 642.4478       32.85160 641.0867       
46.66164 643.7855       46.25933 263.5779 9.672585 264.1557 9.568217 
-0.5777588     13.60550 
1 1 1 13 11 8   o 37.32523 9.438148 13.48070       6.451521 21.74599       
9.332987 5.916936       8.928130 47.24700 10.99871 30.10248 11.55109 17.14452 
15.94990 
1 1 1 13 11 11  o 44.38401 11.04260 20.96873       8.933810 17.46662       
9.797487 38.24641       21.76166 40.15856 12.23008 54.37663 18.39093 -14.21806 
22.08622 
1 1 1 13 11 14  o 17.01528 8.214950 -4.314659      7.708565 -3.140944      
8.033215 -17.96181      27.39233 17.75980 8.526053 22.32284 11.39917 -4.563032 
14.23498 
1 1 1 13 12 -14 o 21.80201 11.14610 -0.4696474     26.88447 12.86674       
57.04679 -4.277259      30.48165 22.72766 11.79730 21.73781 11.16445 0.9898567 
16.24257 
1 1 1 13 12 -11 o 96.56531 9.397169 95.27383       16.39795 100.2029       
18.55093 77.65938       35.06858 97.78374 10.53165 66.69796 23.31731 31.08578 
25.58540 
1 1 1 13 12 -8  o 104.7588 6.524913 101.8308       12.44837 103.7769       
16.98336 99.57138       18.29952 105.1424 8.909236 102.6854 9.858107 2.456970 
13.28747 
1 1 1 13 12 -5  o 87.44241 12.70387 72.55612       19.73653 0.000000       
0.000000 72.55612       19.73653 ?        ?        87.44241 12.70387 0.000000 
12.70387 
1 1 1 13 12 -2  o 126.3433 7.631326 147.0911       17.56376 95.69602       
35.79605 163.3879       20.15695 99.37517 20.36542 133.1014 8.316020 -33.72621 
21.99787 
1 1 1 13 12 1   f 253.0564 6.715313 587.3483       31.10226 593.1293       
44.33485 581.7463       43.64376 254.0069 9.536550 251.5646 9.479036 2.442307 
13.44611 
1 1 1 13 12 4   o 294.2636 7.219060 795.9256       38.87994 818.6205       
55.44053 773.9623       54.53961 297.7825 10.17232 289.5160 10.29274 8.266479 
14.47123 
1 1 1 13 12 7   o 36.69617 9.550394 12.97220       6.476287 13.78488       
9.490611 12.26399       8.859620 38.49238 12.09135 36.55070 11.70563 1.941685 
16.82922 
1 1 1 13 12 10  o 62.93155 7.053495 37.85758       7.984441 45.82817       
11.65932 30.81857       10.95680 68.15829 9.613411 54.93245 11.27578 13.22585 
14.81759 
1 1 1 13 12 13  o 22.58887 10.15146 1.764775       8.761149 -3.549285      
9.315102 42.49977       25.79041 20.41870 9.621716 39.46739 17.59908 -19.04869 
20.05755 
1 1 1 13 13 -12 o 32.74857 12.48957 12.45259       10.39800 8.123628       
11.14481 41.54434       28.89120 29.67249 12.36522 45.01251 19.37715 -15.34002 
22.98636 
1 1 1 13 13 -9  o 24.77985 9.338737 4.470202       5.770077 6.416826       
6.636940 -1.555777      11.67725 27.91398 10.10303 27.42450 12.05335 0.4894772 
15.72751 
1 1 1 13 13 -6  o 37.66394 12.90386 12.26307       10.71467 12.50507       
28.45282 12.22308       11.56610 49.84790 20.14793 38.17669 13.38849 11.67121 
24.19071 
1 1 1 13 13 -3  o 214.8581 7.876105 424.6628       30.97217 505.6465       
61.44757 397.0807       35.86074 232.5833 14.50737 207.5279 9.441355 25.05539 
17.30904 
1 1 1 13 13 0   o 306.5113 7.388138 862.8918       41.44670 853.5466       
59.21396 871.8680       58.03286 304.2538 10.63358 307.5714 10.30907 -3.317535 
14.81047 
1 1 1 13 13 3   o 214.1137 6.350453 420.9586       24.88614 432.6407       
35.48952 409.6573       34.90636 216.7033 8.948006 210.8533 9.045149 5.849960 
12.72327 
1 1 1 13 13 6   o 170.6574 5.972964 267.8795       18.65621 281.1658       
26.69789 255.2004       26.08065 174.4134 8.363512 165.8980 8.619210 8.515381 
12.00996 
1 1 1 13 13 9   o 90.88938 7.320156 77.96417       12.07382 93.51304       
21.32032 70.62343       14.64922 97.10201 12.27048 85.58528 9.513020 11.51672 
15.52618 
1 1 1 13 13 12  o 32.78618 11.85749 12.54931       9.139680 16.30516       
9.841819 -10.99123      24.63937 36.37690 12.36757 29.59672 14.38265 6.780186 
18.96885 
1 1 1 13 14 -13 o 20.24064 9.944387 -6.886445      12.76313 78.81644       
54.97053 -11.76978      13.12172 29.29796 15.04486 19.32706 9.601355 9.970901 
17.84752 
1 1 1 13 14 -10 o 73.10309 7.859983 52.45597       10.35116 51.46434       
13.55364 53.84387       16.03465 70.34007 10.87910 70.31126 12.93694 
0.2880096E-01  16.90323 
1 1 1 13 14 -7  o 57.04853 12.21465 31.91934       12.36892 1.505012       
34.60381 36.37448       13.24389 48.38593 21.01664 60.96245 12.29414 -12.57652 
24.34842 
1 1 1 13 14 -4  o 91.33202 8.937297 77.69521       14.74811 94.79552       
34.74611 73.93740       16.28816 98.10468 20.02877 88.83524 10.20311 9.269440 
22.47788 
1 1 1 13 14 -1  o 278.4208 7.305975 712.3616       37.22960 697.7800       
53.23376 726.3213       52.08618 274.9272 10.57940 280.5926 10.14233 -5.665375 
14.65574 
1 1 1 13 14 2   o 145.8591 6.145482 195.3001       16.40581 198.5803       
23.46061 192.1609       22.95045 146.5827 8.785278 144.1931 8.737613 2.389557 
12.39060 
1 1 1 13 14 5   o 99.75439 8.742210 92.64146       15.80002 96.28953       
21.76110 88.57410       22.97772 100.9724 12.01087 96.42280 13.38092 4.549591 
17.98083 
1 1 1 13 14 8   o 46.71451 9.346874 21.27604       7.712456 28.16695       
11.44201 15.53838       10.44075 53.12933 12.04465 40.11273 12.69264 13.01660 
17.49791 
1 1 1 13 14 11  o 17.95108 8.124348 -2.058697      5.727901 7.600064       
8.918692 -8.839443      7.472727 29.26920 11.45822 17.15169 8.231224 12.11752 
14.10829 
1 1 1 13 14 14  o 23.86237 10.86336 20.21395       10.42877 17.74221       
11.13746 37.80268       29.70998 22.15283 10.46386 20.02100 10.31383 2.131830 
14.69242 
1 1 1 13 15 -11 o 33.82194 11.27428 12.64548       8.178066 20.17086       
10.21105 -0.8173507     13.65759 41.41648 12.45713 27.40639 12.45939 14.01010 
17.61864 
1 1 1 13 15 -8  o 49.06745 15.51758 24.88514       15.60707 0.000000       
0.000000 24.88514       15.60707 ?        ?        49.06745 15.51758 0.000000 
15.51758 
1 1 1 13 15 -5  o 111.3651 8.446722 115.3773       17.08831 104.7714       
40.95039 117.6135       18.80374 101.3377 22.64865 112.2688 9.232998 -10.93109 
24.45833 
1 1 1 13 15 -2  o 59.94353 10.47476 34.15974       11.07366 26.63566       
14.82916 43.64435       16.64944 52.67179 14.78016 67.24955 13.98295 -14.57776 
20.34641 
1 1 1 13 15 1   o 43.34118 10.14550 18.03520       7.905697 12.01602       
11.01756 24.42374       11.35056 37.79966 13.07775 50.33978 12.40074 -12.54012 
18.02237 
1 1 1 13 15 4   o 126.3096 6.073689 146.6615       14.04098 166.0112       
20.36153 129.1177       19.38810 133.8617 8.352546 117.8528 9.057817 16.00887 
12.32108 
1 1 1 13 15 7   o 88.90314 7.480913 74.03906       12.05937 79.46997       
20.11043 70.98962       15.06937 90.36000 12.49439 86.36577 9.701152 3.994232 
15.81841 
1 1 1 13 15 10  o 38.84092 10.41334 15.96394       7.554085 7.299306       
11.55999 22.42138       9.979585 31.45525 12.79604 45.31730 11.88512 -13.86204 
17.46410 
1 1 1 13 15 13  o 27.29542 11.61825 15.47268       10.17580 15.22935       
10.91859 17.08075       28.06849 26.69175 11.69505 24.39527 12.36622 2.296484 
17.02051 
1 1 1 13 16 -12 o 23.27739 10.10122 4.767745       7.978801 1.032159       
10.00099 11.30849       13.23358 22.32624 10.33634 28.26774 12.60570 -5.941502 
16.30165 
1 1 1 13 16 -9  o 31.73748 10.96611 9.661584       7.745628 5.027647       
9.494586 18.88181       13.39281 28.66730 11.62059 42.10302 14.42666 -13.43572 
18.52476 
1 1 1 13 16 -6  o 95.89278 9.351933 86.87994       16.20439 98.51429       
40.03085 84.59991       17.72121 95.45795 23.15077 94.25077 10.44890 1.207184 
25.39956 
1 1 1 13 16 -3  o 134.7878 8.103074 168.2156       19.89695 141.9364       
44.14446 174.9153       22.28941 119.8361 20.88631 137.2884 8.919018 -17.45226 
22.71094 
1 1 1 13 16 0   o 116.8908 6.438960 125.9333       13.72228 106.1255       
19.56040 145.1287       19.25567 106.6741 10.14065 125.2059 8.452318 -18.53176 
13.20131 
1 1 1 13 16 3   o 56.08590 13.58826 30.59898       13.80159 28.29056       
21.66434 32.17582       17.90531 55.46130 18.34344 57.54723 16.27363 -2.085930 
24.52168 
1 1 1 13 16 6   o 151.3170 6.167012 211.6760       17.07933 223.6182       
24.53413 200.4466       23.79068 154.5211 8.710621 146.1833 8.934920 8.337814 
12.47829 
1 1 1 13 16 9   o 51.11244 9.333061 26.28498       8.409180 27.19095       
12.66520 25.57071       11.24570 49.87340 13.53107 48.84335 12.52121 1.030056 
18.43558 
1 1 1 13 16 12  o 45.80759 10.01509 26.38601       8.162436 23.78981       
12.32379 28.41501       10.89471 36.61773 13.67767 42.87611 12.86092 -6.258377 
18.77450 
1 1 1 13 17 -10 o 30.57804 11.43844 9.021509       8.625116 -6.368801      
10.90458 34.74026       14.09646 22.76390 10.62481 53.90300 14.11995 -31.13910 
17.67087 
1 1 1 13 17 -7  o 50.15527 18.25086 25.29250       21.70076 27.43415       
40.63189 24.43781       25.66822 56.16204 23.52433 50.71244 19.55316 5.449600 
30.58954 
1 1 1 13 17 -4  o 202.2776 8.342413 379.5327       30.88502 370.1846       
64.85921 382.2739       35.12276 194.0403 18.48649 202.6138 9.471335 -8.573410 
20.77153 
1 1 1 13 17 -1  o 132.4492 6.477149 161.3986       15.70152 164.8607       
22.50378 158.1144       21.91840 133.1745 9.290852 130.4189 9.242337 2.755585 
13.10499 
1 1 1 13 17 2   o 81.72057 7.142048 62.00653       10.57494 61.34449       
15.13175 62.63856       14.78474 80.61119 10.50587 81.55730 10.12235 
-0.9461136     14.58888 
1 1 1 13 17 5   o 140.2672 6.301515 181.9146       16.17742 190.3117       
23.34745 174.1601       22.43640 142.4450 9.001675 136.2251 9.050363 6.219940 
12.76476 
1 1 1 13 17 8   o 69.96033 7.922474 47.21075       9.965463 53.45526       
14.51563 41.64357       13.70580 72.72091 11.27078 63.49658 12.23732 9.224331 
16.63678 
1 1 1 13 17 11  o 27.45725 11.05652 7.735146       8.533854 2.517727       
17.66581 9.323277       9.746508 28.79388 13.46700 29.12199 11.78464 
-0.3281059     17.89519 
1 1 1 13 18 -11 o 34.16890 12.20298 16.87862       9.647013 10.53760       
12.01114 28.40393       16.19314 28.82507 12.45104 38.21828 15.28649 -9.393208 
19.71561 
1 1 1 13 18 -8  o 42.37195 11.22091 18.52551       8.839584 14.87709       
11.25921 24.38759       14.27187 38.61816 13.22771 47.50075 14.81230 -8.882584 
19.85892 
1 1 1 13 18 -5  o 83.83768 10.60701 67.80260       15.91162 128.9069       
44.01855 58.61840       17.06556 107.6520 23.03714 77.09525 12.52424 30.55679 
26.22149 
1 1 1 13 18 -2  o 29.58993 11.04360 6.309882       8.030968 -4.005627      
11.18922 17.27016       11.53361 26.03771 11.60269 42.76923 13.31226 -16.73152 
17.65895 
1 1 1 13 18 1   o 51.33946 11.70891 25.62297       10.75835 46.89447       
14.42679 -1.024987      16.14740 69.90618 11.68845 33.39307 14.43037 36.51311 
18.57028 
1 1 1 13 18 4   o 83.90752 7.391858 65.87531       11.23581 62.83890       
15.96947 68.85190       15.81139 80.84206 11.08495 84.91796 10.39004 -4.075897 
15.19306 
1 1 1 13 18 7   o 136.1289 6.473844 173.5884       16.12950 180.5475       
23.31228 167.1977       22.33988 136.8464 9.363990 131.6945 9.328763 5.151825 
13.21780 
1 1 1 13 18 10  o 86.12138 11.82821 84.64537       18.15166 74.48417       
22.83095 102.1035       29.92615 72.44685 17.43037 79.46934 20.45461 -7.022484 
26.87395 
1 1 1 13 19 -9  o 32.86432 11.56899 11.32378       8.640716 9.242880       
10.81197 15.00218       14.37505 31.83042 12.56763 37.28461 14.56052 -5.454195 
19.23419 
1 1 1 13 19 -6  o 91.11176 10.55855 80.89008       17.28073 96.48373       
50.18418 78.79233       18.40642 85.22285 27.90557 89.40802 11.51593 -4.185165 
30.18837 
1 1 1 13 19 -3  o 95.22554 7.438182 84.83128       12.86079 79.97864       
18.65753 89.22434       17.75205 91.10390 11.44184 96.78254 10.17404 -5.678635 
15.31101 
1 1 1 13 19 0   o 65.66277 15.70546 43.25903       18.62058 91.68958       
31.25235 16.60417       23.18522 94.99557 18.64080 47.94622 18.55619 47.04935 
26.30231 
1 1 1 13 19 3   o 72.19009 14.24757 52.04554       18.15627 73.62449       
30.14189 39.75723       22.74582 83.41746 20.00147 62.05799 18.57581 21.35947 
27.29688 
1 1 1 13 19 6   o 115.1444 6.729484 124.3484       14.12013 141.8640       
20.60788 108.8485       19.38587 121.6922 9.323480 106.0927 10.10584 15.59949 
13.74974 
1 1 1 13 19 9   o 102.3670 7.168104 102.8317       13.34516 109.6338       
19.64987 97.00832       18.18136 101.6528 10.72348 95.80135 10.54376 5.851463 
15.03874 
1 1 1 13 20 -10 o 28.51413 13.05403 7.516964       15.33283 0.000000       
0.000000 7.516964       15.33283 ?        ?        28.51413 13.05403 0.000000 
13.05403 
1 1 1 13 20 -7  o 36.54842 14.90817 9.175192       15.74470 0.000000       
0.000000 9.175192       15.74470 ?        ?        36.54842 14.90817 0.000000 
14.90817 
1 1 1 13 20 -4  o 40.70008 15.30174 13.44989       15.47320 0.000000       
0.000000 13.44989       15.47320 ?        ?        40.70008 15.30174 0.000000 
15.30174 
1 1 1 13 20 -1  o 67.42587 8.780856 43.21414       10.57898 33.20916       
14.89447 53.39971       15.02830 57.45813 14.23626 74.20447 11.43264 -16.74633 
18.25859 
1 1 1 13 20 2   o 33.48931 11.67198 9.756044       8.783996 8.227345       
12.52703 11.23474       12.32044 35.06748 13.62076 37.26608 13.72262 -2.198597 
19.33483 
1 1 1 13 20 5   o 89.49140 7.534300 75.55943       12.22569 87.00436       
17.80248 65.34424       16.81888 94.83247 10.42919 81.51602 11.60043 13.31644 
15.59930 
1 1 1 13 20 8   o 45.91647 11.46476 22.83986       9.605416 33.49181       
14.43908 14.38378       12.86500 53.61660 14.40626 37.29878 13.96637 16.31782 
20.06489 
1 1 1 13 21 -8  o 56.97263 15.38874 41.60798       16.42443 0.000000       
0.000000 41.60798       16.42443 ?        ?        56.97263 15.38874 0.000000 
15.38874 
1 1 1 13 21 -5  f 56.86880 13.73810 33.53167       14.13886 47.89275       
48.82328 32.21704       14.77183 65.00213 26.35066 55.48645 14.41539 9.515682 
30.03599 
1 1 1 13 21 -2  o 54.24582 10.30049 28.69207       9.852628 27.74665       
14.04477 29.60817       13.82526 52.44974 14.25688 54.19545 13.87778 -1.745708 
19.89601 
1 1 1 13 21 1   o 104.0178 7.245204 101.0889       13.70712 105.5582       
19.63933 96.84403       19.13992 105.2161 10.33175 100.6566 10.54598 4.559555 
14.76356 
1 1 1 13 21 4   o 61.59272 10.66027 37.21540       11.58219 42.53902       
18.03986 33.48205       15.10701 63.93061 15.56368 57.04352 14.45267 6.887093 
21.23930 
1 1 1 13 21 7   o 53.41726 10.70118 29.78074       10.09753 35.47906       
15.25278 25.33500       13.47249 55.56130 14.75201 47.21889 14.33292 8.342407 
20.56829 
1 1 1 13 22 -6  o 34.01434 15.86804 -8.622649      24.27552 29.98447       
50.86077 -20.01240      27.62525 52.09485 23.82223 33.24857 15.92174 18.84629 
28.65310 
1 1 1 13 22 -3  o 33.79530 12.20395 9.730742       9.676253 5.253551       
13.62252 14.29006       13.74690 33.57928 13.80144 40.12798 14.53767 -6.548695 
20.04553 
1 1 1 13 22 0   o 60.36233 10.07687 35.33975       10.74022 49.51892       
15.44471 22.06237       14.94551 70.83331 12.36311 47.35706 15.20737 23.47625 
19.59874 
1 1 1 13 22 3   o 25.40057 10.75894 1.042826       8.653836 14.11276       
12.56400 -10.75479      11.93682 39.39585 13.94148 23.51379 11.02052 15.88206 
17.77123 
1 1 1 13 22 6   o 36.88384 12.36643 14.09052       9.838654 26.05619       
14.87255 4.779208       13.11965 47.75013 15.15304 31.37945 13.26689 16.37069 
20.14013 
1 1 1 13 23 -4  o 57.17817 19.92903 39.59916       25.60808 79.00762       
51.97348 26.96487       29.42812 70.17230 27.60265 50.70695 20.49202 19.46535 
34.37774 
1 1 1 13 23 -1  f 25.95023 11.30021 -0.7065946     10.05468 -4.727838      
12.93686 5.428305       15.97910 27.25667 12.28422 35.51768 14.80402 -8.261011 
19.23697 
1 1 1 13 23 2   o 26.51495 11.18381 1.678630       9.287867 -4.520090      
13.13230 7.882495       13.13775 27.47638 12.38057 34.63050 13.79627 -7.154129 
18.53687 
1 1 1 13 23 5   o 15.51763 7.693000 -18.03341      8.256819 -0.6632571     
12.01226 -33.59071      11.36816 27.32412 12.10706 16.25757 8.196806 11.06654 
14.62083 
1 1 1 13 24 -2  o 54.27016 19.65933 34.45494       25.13846 -16.29109      
47.78326 53.87515       29.55982 44.93689 21.35703 64.98154 21.42375 -20.04465 
30.25062 
1 1 1 13 24 1   o 65.99790 18.32965 50.55722       22.93023 80.22931       
46.47619 41.01062       26.36215 73.89776 26.73686 58.67635 20.23335 15.22141 
33.52981 
1 1 1 13 24 4   o 44.16147 16.40574 21.85089       17.68263 8.411332       
36.69001 25.91698       20.18103 43.82994 20.11259 46.95142 17.50978 -3.121479 
26.66662 
1 1 1 13 25 0   o 39.17510 19.08994 -35.57892      44.23843 -35.57892      
44.23843 0.000000       0.000000 39.17510 19.08994 ?        ?        0.000000 
19.08994 
1 1 1 14 1  -17 f 12.36571 6.434213 -6.849690      23.03757 -35.29667      
60.08698 -1.947400      24.94375 12.46592 6.480496 12.48344 6.497401 
-0.1751614E-01 9.176766 
1 1 1 14 1  -14 o 57.34821 18.77088 62.56286       22.70753 88.76528       
42.47432 52.07666       26.86983 47.70594 21.79758 46.60896 19.29261 1.096981 
29.10909 
1 1 1 14 1  -11 f 108.0441 11.75018 113.1912       22.86098 121.2032       
37.51747 108.4595       28.83184 106.6404 19.95574 103.5456 15.70654 3.094788 
25.39542 
1 1 1 14 1  -8  o 170.2006 6.947820 265.7202       21.64303 282.2633       
25.82440 226.6776       39.67264 175.3483 8.046745 156.0218 14.04353 19.32655 
16.18551 
1 1 1 14 1  -5  o 1129.897 30.05239 11852.92       621.4789 11813.43       
880.3967 11892.15       877.4187 1119.671 42.96151 1123.618 42.66578 -3.947144 
60.54800 
1 1 1 14 1  -2  o 593.7513 13.64274 3231.721       148.2568 3223.454       
183.0918 3247.465       252.6581 592.7215 16.87756 594.2275 23.23122 -1.506042 
28.71483 
1 1 1 14 1  1   o 190.8419 6.062614 333.4028       21.17591 360.5348       
27.47497 293.7019       33.23502 198.4370 7.564950 178.7747 10.19965 19.66228 
12.69887 
1 1 1 14 1  4   o 696.2302 15.61684 4449.077       199.0006 4428.249       
246.6905 4487.884       336.7261 694.0381 19.42051 697.3515 26.38254 -3.313354 
32.75965 
1 1 1 14 1  7   o 275.3114 7.131169 694.7456       35.93299 706.3672       
42.18221 664.0070       68.60278 277.5250 8.304603 268.1740 14.02582 9.350952 
16.30000 
1 1 1 14 1  10  o 54.16232 12.60864 28.78392       12.26509 28.78392       
12.26509 0.000000       0.000000 54.16232 12.60864 ?        ?        0.000000 
12.60864 
1 1 1 14 1  13  o 57.82304 11.59312 35.76973       11.84189 37.28426       
13.49227 30.69011       24.70932 57.98404 13.03098 48.91629 19.09349 9.067745 
23.11640 
1 1 1 14 1  16  o 18.49134 9.156744 3.452290       11.57547 2.572496       
12.21276 11.22827       36.30790 18.36663 9.146897 19.48632 10.09559 -1.119686 
13.62302 
1 1 1 14 2  -15 o 21.89096 11.03739 -6.425041      20.62107 -15.22215      
43.70405 -3.905684      23.38819 23.46227 12.10488 22.63190 11.45187 0.8303623 
16.66354 
1 1 1 14 2  -12 o 134.4132 15.70163 191.4293       37.89939 0.000000       
0.000000 191.4293       37.89939 ?        ?        134.4132 15.70163 0.000000 
15.70163 
1 1 1 14 2  -9  o 214.4906 10.07919 425.8986       39.56783 470.3505       
59.52583 390.7092       52.96224 223.5508 14.62927 203.7986 14.28934 19.75220 
20.44996 
1 1 1 14 2  -6  o 272.4073 8.320877 680.2228       41.48549 663.8339       
51.24052 711.4057       70.67970 268.9772 10.40854 278.1617 13.88318 -9.184570 
17.35166 
1 1 1 14 2  -3  o 874.5255 19.45973 7027.856       311.4710 6786.654       
382.8872 7499.741       535.5478 858.3787 24.37157 900.0818 32.50932 -41.70313 
40.63040 
1 1 1 14 2  0   o 564.3477 12.86435 2918.810       132.8749 2836.776       
231.4202 2959.155       162.2929 555.4980 22.76200 568.0389 15.61036 -12.54083 
27.60058 
1 1 1 14 2  3   o 385.3779 8.558007 1360.194       60.36260 1277.197       
89.33681 1429.915       81.88089 373.2354 13.07794 395.0124 11.32566 -21.77695 
17.30037 
1 1 1 14 2  6   o 125.3077 5.089899 143.7836       11.67334 138.3151       
15.97947 150.0414       17.09404 122.6559 7.149115 127.7514 7.341760 -5.095436 
10.24750 
1 1 1 14 2  9   o 169.8494 6.152510 265.1431       19.12602 261.0844       
22.24990 276.6295       37.43101 168.4079 7.218671 172.0688 11.95992 -3.660858 
13.96957 
1 1 1 14 2  12  o 90.05141 7.115075 76.91865       11.63125 74.22034       
12.92892 88.37247       26.63738 87.98448 8.120369 90.03772 16.78178 -2.053238 
18.64319 
1 1 1 14 2  15  o 16.98000 8.168020 -3.427663      7.457611 0.7366588      
7.798276 -47.99113      25.51032 19.10740 8.940073 19.42596 9.983581 
-0.3185539     13.40137 
1 1 1 14 3  -16 o 18.57130 9.554230 14.41353       24.22933 -34.65252      
49.54383 29.83748       27.77775 17.56004 9.139772 19.20946 9.899196 -1.649416 
13.47329 
1 1 1 14 3  -13 o 36.38808 15.72431 10.48368       19.17223 11.36303       
35.88498 10.13241       22.68059 41.40974 19.30960 37.51965 16.62983 3.890087 
25.48356 
1 1 1 14 3  -10 o 55.74640 16.25901 31.13799       17.61264 38.23995       
28.60159 26.79993       22.35366 62.07048 21.08355 53.49440 18.62110 8.576080 
28.12937 
1 1 1 14 3  -7  o 503.3999 12.12049 2332.298       111.6714 2311.127       
137.2495 2373.766       192.0825 500.3571 14.98726 505.0754 20.77893 -4.718262 
25.61995 
1 1 1 14 3  -4  o 113.0038 7.901428 117.5431       16.23921 95.12465       
20.82219 152.3501       25.94517 101.2106 11.44159 128.4229 11.14902 -27.21233 
15.97531 
1 1 1 14 3  -1  o 520.7321 10.73613 2484.233       102.3223 2415.772       
148.9233 2545.453       140.8271 513.1683 15.85603 526.8592 14.60439 -13.69086 
21.55695 
1 1 1 14 3  2   o 427.2569 9.153734 1672.027       71.58068 1674.361       
105.8624 1670.060       97.15762 427.3295 13.53537 426.8449 12.43650 0.4845886 
18.38132 
1 1 1 14 3  5   o 246.2875 6.271223 555.5278       28.26852 567.4392       
40.02979 543.6781       39.92586 248.8193 8.790037 243.5468 8.957017 5.272507 
12.54962 
1 1 1 14 3  8   o 317.3363 7.870281 925.3340       45.71076 897.6768       
53.41728 1000.981       88.34315 312.2961 9.345592 328.3856 14.69875 -16.08951 
17.41819 
1 1 1 14 3  11  o 129.5231 9.919436 160.2010       23.33614 160.2010       
23.33614 0.000000       0.000000 129.5231 9.919436 ?        ?        0.000000 
9.919436 
1 1 1 14 3  14  o 24.59120 11.06244 3.615368       10.43488 -4.732288      
11.43810 45.03768       25.47938 21.66891 10.34056 40.06400 17.69820 -18.39509 
20.49764 
1 1 1 14 3  17  o 10.32506 5.351591 -13.75825      10.48133 -13.75825      
10.48133 0.000000       0.000000 10.32506 5.351591 ?        ?        0.000000 
5.351591 
1 1 1 14 4  -17 o 10.88250 5.667625 7.059645       25.37169 92.93296       
60.48415 -11.27726      27.94959 ?        ?        10.70327 5.573644 0.000000 
5.573644 
1 1 1 14 4  -14 o 24.47841 12.07534 -8.844283      19.46157 -12.21586      
42.00925 -7.922946      21.96026 28.43027 14.48220 25.49450 12.62242 2.935768 
19.21093 
1 1 1 14 4  -11 f 106.0147 12.90547 111.2046       24.52415 86.42854       
38.63166 127.9293       31.73990 85.87737 23.77038 111.6943 15.98183 -25.81693 
28.64350 
1 1 1 14 4  -8  o 169.0187 7.396070 262.6327       22.87938 260.8517       
27.74304 266.4192       40.45250 168.0133 9.055422 168.8981 13.19082 
-0.8848724     15.99995 
1 1 1 14 4  -5  o 73.09159 10.27406 49.96121       13.36467 32.71161       
17.18980 76.32305       21.25049 58.62587 15.70459 90.19556 13.26946 -31.56969 
20.55997 
1 1 1 14 4  -2  o 449.5724 11.50224 1852.594       94.64347 1776.086       
118.5771 1986.885       157.0988 439.9642 14.72567 464.9899 18.45955 -25.02570 
23.61356 
1 1 1 14 4  1   o 425.5588 12.65103 1660.252       98.53573 1625.266       
140.0057 1694.591       138.7045 420.6507 18.18510 429.5749 17.64182 -8.924164 
25.33637 
1 1 1 14 4  4   o 296.2128 6.921378 803.6187       37.52362 805.1142       
53.17989 802.1360       52.95366 296.3633 9.804256 295.8158 9.780616 0.5474548 
13.84861 
1 1 1 14 4  7   o 279.0548 6.720231 714.0662       34.32275 691.6024       
48.37529 736.8381       48.70581 274.3371 9.634529 283.1955 9.396930 -8.858368 
13.45832 
1 1 1 14 4  10  o 265.0359 7.334905 652.2708       35.58013 652.4965       
41.40403 651.6335       69.57333 264.3914 8.556315 258.9202 14.74242 5.471222 
17.04551 
1 1 1 14 4  13  o 16.78778 7.914636 -5.549779      6.317083 -4.678560      
6.666218 -13.21954      19.77912 17.81115 8.311173 27.86723 13.37841 -10.05608 
15.74984 
1 1 1 14 4  16  o 19.17292 9.210371 11.81352       9.407814 9.745610       
9.771972 38.01801       34.78599 18.35269 8.949567 17.96893 9.324530 0.3837585 
12.92446 
1 1 1 14 5  -15 o 24.01902 12.09013 12.87578       24.17877 -51.18036      
50.22553 32.19891       27.58562 22.08634 11.45454 26.03792 13.08053 -3.951582 
17.38697 
1 1 1 14 5  -12 o 49.76785 17.41325 28.55483       19.55981 39.34483       
34.49808 23.44283       23.74541 55.42653 22.26153 47.06599 18.61153 8.360538 
29.01663 
1 1 1 14 5  -9  o 152.9456 10.69190 219.8586       29.74128 247.0982       
45.98033 200.2639       38.99792 159.7140 15.94274 144.1087 15.00581 15.60524 
21.89396 
1 1 1 14 5  -6  o 411.8422 13.02470 1561.347       98.17638 1549.147       
141.2376 1572.754       136.5650 408.9113 18.87177 412.2174 18.10109 -3.306061 
26.14944 
1 1 1 14 5  -3  o 344.8314 10.05630 1089.956       63.46776 1036.500       
80.36002 1178.584       103.4732 336.0785 13.06444 358.1450 15.78559 -22.06650 
20.49059 
1 1 1 14 5  0   o 298.7202 8.198949 817.2870       44.82612 855.6132       
79.77105 799.5994       54.19139 305.3824 14.27227 295.4084 10.02303 9.973969 
17.44015 
1 1 1 14 5  3   o 667.5488 12.91633 4089.088       157.8086 4123.237       
223.4978 4055.135       222.8537 669.4262 18.24157 663.8552 18.34163 5.571045 
25.86833 
1 1 1 14 5  6   o 249.5885 6.374238 570.8760       29.11797 588.8408       
41.21921 552.9812       41.13897 253.3160 8.890551 245.4610 9.157197 7.854965 
12.76308 
1 1 1 14 5  9   o 148.6755 6.497572 203.9579       17.68068 206.7479       
20.98849 197.1392       32.81159 149.2473 7.709958 144.0602 12.57035 5.187042 
14.74643 
1 1 1 14 5  12  o 48.55003 9.777253 23.93014       8.387415 25.12590       
9.142923 17.57871       21.07165 49.47118 10.42650 43.26543 17.39083 6.205750 
20.27691 
1 1 1 14 5  15  o 31.17480 13.54378 28.76365       14.37673 25.09120       
15.97055 44.45706       33.01417 28.26364 13.07696 26.36944 13.37173 1.894192 
18.70321 
1 1 1 14 6  -16 o 14.76446 7.666313 -0.9352955     24.81174 -75.60085      
56.53302 16.87841       27.61336 14.47402 7.536325 15.24948 7.921236 
-0.7754602     10.93353 
1 1 1 14 6  -13 o 20.21742 10.16420 -35.50257      16.81683 -59.34832      
34.42925 -28.03086      19.27223 26.89789 13.64138 23.19246 11.54044 3.705435 
17.86810 
1 1 1 14 6  -10 o 99.15245 13.22939 96.17787       23.40885 94.53915       
37.70040 97.20607       29.86296 93.13237 22.39298 97.54449 17.36359 -4.412117 
28.33619 
1 1 1 14 6  -7  o 178.8083 8.471811 294.1690       27.72504 292.5057       
35.57784 296.7410       44.24132 177.6444 10.99664 178.3228 13.65927 
-0.6784058     17.53573 
1 1 1 14 6  -4  o 338.5193 11.39161 1051.722       70.57923 1053.813       
101.7393 1049.782       97.99428 338.3284 16.43015 337.7505 15.85245 0.5779114 
22.83090 
1 1 1 14 6  -1  o 282.8811 14.08967 734.4782       72.94795 0.000000       
0.000000 734.4782       72.94795 ?        ?        282.8811 14.08967 0.000000 
14.08967 
1 1 1 14 6  2   o 575.1484 11.30884 3033.468       119.0437 3017.574       
168.6146 3049.263       168.0932 573.0336 16.07706 576.0544 15.94329 -3.020874 
22.64201 
1 1 1 14 6  5   f 553.9598 10.99307 2818.138       111.4566 2809.238       
157.7214 2827.017       157.5256 552.1005 15.60861 553.8619 15.53965 -1.761475 
22.02520 
1 1 1 14 6  8   o 126.2506 5.467344 146.4601       12.63334 161.8088       
17.79132 130.8501       17.94213 132.2789 7.378065 118.7347 8.308715 13.54420 
11.11173 
1 1 1 14 6  11  o 96.90810 11.59149 92.76727       20.15127 92.76727       
20.15127 0.000000       0.000000 96.90810 11.59149 ?        ?        0.000000 
11.59149 
1 1 1 14 6  14  o 66.10446 9.787417 53.91951       11.48364 46.67960       
12.28810 103.8456       32.26873 57.80798 12.00667 49.09995 20.78532 8.708031 
24.00395 
1 1 1 14 6  17  o ?        ?        7.285423       61.92400 7.285423       
61.92400 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 14 7  -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 14 7  -11 o 22.94986 11.23835 -27.41712      15.88848 -20.34795      
31.09621 -29.91466      18.48330 37.20374 17.54597 25.01905 12.22394 12.18469 
21.38425 
1 1 1 14 7  -8  o 128.1932 15.98141 158.6747       36.68198 158.6747       
36.68198 0.000000       0.000000 128.1932 15.98141 ?        ?        0.000000 
15.98141 
1 1 1 14 7  -5  o 200.7617 9.724636 370.1038       35.73244 373.6888       
52.99730 367.1157       48.38384 200.8007 14.51834 199.2115 13.34739 1.589218 
19.72144 
1 1 1 14 7  -2  o 406.6485 10.09262 1516.136       75.11583 1623.491       
133.8728 1466.807       90.74711 420.0155 17.41481 399.7859 12.40215 20.22958 
21.37963 
1 1 1 14 7  1   o 453.9281 9.457388 1888.504       78.57180 1957.993       
111.6986 1820.443       110.5450 461.8675 13.21362 445.3133 13.56329 16.55417 
18.93575 
1 1 1 14 7  4   o 501.5623 11.70050 2310.426       107.4082 2319.738       
131.7261 2291.951       185.5349 502.1205 14.33361 497.7406 20.36639 4.379883 
24.90466 
1 1 1 14 7  7   o 230.7650 8.726696 491.0258       36.85770 511.3741       
53.23773 472.2944       51.07862 234.2671 12.46133 225.1182 12.44542 9.148819 
17.61174 
1 1 1 14 7  10  o 123.9981 6.779418 143.2970       15.32737 146.4515       
17.90419 134.6426       29.65545 124.9711 7.867910 116.7206 14.17263 8.250580 
16.21011 
1 1 1 14 7  13  o 16.59932 7.966591 -7.157158      7.002170 -5.093675      
7.372983 -26.13726      22.36104 18.04191 8.519518 24.78312 12.34803 -6.741205 
15.00187 
1 1 1 14 7  16  o 10.07565 5.216167 -32.24583      9.248529 -32.44446      
9.729518 -30.38458      29.78317 10.29492 5.330281 13.33280 6.940516 -3.037878 
8.751151 
1 1 1 14 8  -15 o 22.21492 11.37354 46.53213       28.95920 -37.32440      
57.48788 75.04743       33.52331 19.26570 10.02595 23.13017 11.86962 -3.864466 
15.53729 
1 1 1 14 8  -12 o 80.78761 17.65678 86.56742       25.37850 90.38783       
45.23806 84.81287       30.65715 62.02859 25.28233 72.74242 21.51836 -10.71384 
33.19994 
1 1 1 14 8  -9  f 113.6820 6.723375 119.9781       13.92682 117.5720       
15.46649 130.2901       32.01883 112.3193 7.567759 115.0876 15.60316 -2.768295 
17.34156 
1 1 1 14 8  -6  o 86.69449 12.65568 71.05022       19.48922 91.70442       
30.59830 56.95115       25.28064 97.47757 17.80697 76.40411 18.31635 21.07346 
25.54559 
1 1 1 14 8  -3  o 219.3160 7.501232 440.8055       30.11004 476.0446       
56.76450 427.0084       35.51869 227.1208 13.72003 215.7883 8.993331 11.33247 
16.40486 
1 1 1 14 8  0   o 782.4709 17.33510 5635.586       248.2578 5708.917       
433.5086 5599.800       302.8327 782.9177 30.25333 778.8508 21.24419 4.066956 
36.96728 
1 1 1 14 8  3   o 200.3562 5.944712 367.6869       21.79927 377.9292       
30.96542 357.6234       30.69402 203.0387 8.332778 197.5020 8.491292 5.536621 
11.89694 
1 1 1 14 8  6   o 298.5608 7.074453 818.9346       38.65753 780.0228       
54.68782 857.7955       54.65219 290.7496 10.27693 305.0162 9.789856 -14.26663 
14.19354 
1 1 1 14 8  9   o 51.04264 7.756033 24.71614       7.017682 28.74134       
9.851465 20.56932       9.999187 54.51535 10.24981 45.78156 11.84371 8.733799 
15.66308 
1 1 1 14 8  12  o 18.55349 8.551943 -3.673321      6.735469 -2.949085      
7.200937 -8.738265      19.04306 19.67509 8.984117 28.88654 13.65616 -9.211456 
16.34641 
1 1 1 14 8  15  o 16.58693 8.109472 -1.209915      8.174919 0.3007991E-01  
8.504337 -16.29205      29.65936 17.14047 8.356348 18.74846 9.684214 -1.607986 
12.79111 
1 1 1 14 9  -16 o 11.61211 6.045945 -28.30867      24.15257 -72.82177      
56.75829 -18.46598      26.68962 11.90241 6.186583 11.83075 6.160527 
0.7165623E-01  8.730744 
1 1 1 14 9  -13 o 33.43789 15.80563 15.83705       25.49364 58.32135       
51.72400 2.204679       29.29972 38.09310 18.94697 31.06109 15.22119 7.032005 
24.30375 
1 1 1 14 9  -10 o 101.4531 7.170864 96.78828       13.22935 90.86372       
14.59897 123.9932       31.28368 97.86921 8.226499 109.5144 16.08714 -11.64520 
18.06852 
1 1 1 14 9  -7  f 57.07704 16.57868 31.68040       18.34571 24.78246       
29.13432 36.21263       23.61573 56.24622 21.02608 61.24847 19.04640 -5.002247 
28.37008 
1 1 1 14 9  -4  o 114.1506 7.703156 120.1144       15.99953 144.5480       
33.08993 112.6591       18.27818 124.1841 14.85341 110.3657 9.130794 13.81837 
17.43546 
1 1 1 14 9  -1  o 507.4024 11.99454 2364.468       111.3896 2414.856       
197.1949 2340.855       134.9883 510.8809 21.08956 504.4261 14.62144 6.454742 
25.66235 
1 1 1 14 9  2   o 211.3371 8.413313 409.5376       32.54252 432.3483       
45.75574 386.1880       46.29312 216.6446 11.58151 204.6129 12.42038 12.03172 
16.98226 
1 1 1 14 9  5   o 198.3646 6.007549 360.9798       21.81071 373.3851       
30.96548 348.7657       30.72592 201.5067 8.396148 194.7246 8.621358 6.782028 
12.03425 
1 1 1 14 9  8   o 28.06435 9.501058 6.832128       5.808079 15.69203       
8.367287 -1.406483      8.068583 40.30378 11.02459 23.16607 10.10432 17.13771 
14.95456 
1 1 1 14 9  11  o 35.74434 11.20493 13.04330       8.154820 21.13407       
8.953025 -26.35795      19.75739 45.05983 10.96101 26.42788 12.85116 18.63195 
16.89071 
1 1 1 14 9  14  o 31.23192 11.88717 16.48386       9.407263 12.59980       
9.971771 47.90414       28.36183 27.80806 11.65115 32.49063 15.70349 -4.682570 
19.55374 
1 1 1 14 10 -14 o 21.33181 10.87138 -20.28209      23.89643 50.89541       
50.96570 -40.33927      27.05463 26.39695 13.59381 20.51248 10.53447 5.884472 
17.19787 
1 1 1 14 10 -11 o 90.54800 16.44873 96.99198       26.25555 95.28314       
46.28094 97.80296       31.88267 70.97449 26.50680 85.06074 20.68010 -14.08624 
33.61959 
1 1 1 14 10 -8  o 137.4432 11.49139 178.7657       28.64186 165.3213       
44.79619 188.0625       37.25095 128.1768 19.72780 139.5173 14.81484 -11.34058 
24.67114 
1 1 1 14 10 -5  o 238.6801 7.983494 524.3550       34.87527 625.9982       
67.45921 487.2794       40.74234 258.7731 14.29887 229.7740 9.688059 28.99916 
17.27183 
1 1 1 14 10 -2  o 464.8217 11.23022 1987.187       95.53948 2110.882       
171.0244 1931.074       115.1888 476.6247 19.60528 457.6381 13.75244 18.98654 
23.94779 
1 1 1 14 10 1   f 267.8763 6.882056 657.7567       33.74123 635.6727       
48.05980 679.2222       47.38203 263.1013 9.980459 272.0072 9.517542 -8.905914 
13.79105 
1 1 1 14 10 4   f 303.3729 7.251242 845.1785       40.26221 834.0109       
57.16431 856.1720       56.71704 300.8118 10.38297 304.8270 10.16604 -4.015228 
14.53115 
1 1 1 14 10 7   o 162.3750 5.769335 242.4951       17.14562 234.7631       
24.25370 250.2192       24.24145 159.1149 8.357614 164.5502 8.049183 -5.435287 
11.60341 
1 1 1 14 10 10  o 21.23779 8.845551 1.257365       5.698864 16.22970       
8.187473 -12.81352      7.937173 40.16088 10.87234 16.88854 8.196911 23.27234 
13.61606 
1 1 1 14 10 13  o 28.90392 11.53290 9.899844       9.193859 9.903800       
9.870925 9.873937       25.25948 29.00441 11.81452 31.61340 15.16140 -2.608986 
19.22111 
1 1 1 14 11 -15 o 15.41992 8.006978 7.868469       27.19452 -52.58071      
59.35258 23.93089       30.59496 15.00847 7.815140 15.77434 8.196848 
-0.7658691     11.32540 
1 1 1 14 11 -12 o 28.54666 13.84404 -12.42716      22.51846 -36.89368      
41.44750 -2.180753      26.82244 31.91230 16.03189 32.55126 15.61443 
-0.6389580     22.37927 
1 1 1 14 11 -9  o 71.83664 7.225967 48.61634       9.371685 49.65640       
12.26611 47.15780       14.52569 71.85977 9.563875 69.11354 11.91344 2.746231 
15.27736 
1 1 1 14 11 -6  o 110.3855 8.245021 113.0888       16.53735 138.2613       
37.40895 106.9745       18.43668 119.4290 17.64561 107.0930 9.504965 12.33607 
20.04275 
1 1 1 14 11 -3  o 116.9520 7.788617 126.2446       16.57622 80.93148       
34.54243 139.8015       18.89385 90.89956 21.15891 123.0101 8.443227 -32.11052 
22.78130 
1 1 1 14 11 0   o 83.39597 6.697872 64.19418       10.13704 59.10483       
14.27011 69.37852       14.40267 79.55180 10.02349 86.40298 9.251437 -6.851181 
13.64036 
1 1 1 14 11 3   o 121.0725 5.849272 134.4617       12.96151 116.5397       
18.52319 151.6564       18.14341 112.1642 9.101536 128.2330 7.767191 -16.06877 
11.96525 
1 1 1 14 11 6   o 170.4419 5.858982 267.0175       18.27708 282.6915       
26.10068 251.9367       25.60194 175.0150 8.148323 164.9447 8.509583 10.07022 
11.78169 
1 1 1 14 11 9   o 16.12947 7.462707 -4.156934      5.201031 -10.59080      
7.946595 0.6644544      6.879090 17.86350 8.550371 22.68509 9.599709 -4.821590 
12.85548 
1 1 1 14 11 12  o 40.28808 14.45994 21.89206       13.56140 21.89206       
13.56140 0.000000       0.000000 40.28808 14.45994 ?        ?        0.000000 
14.45994 
1 1 1 14 11 15  o 17.22287 8.751690 22.09503       14.66002 20.78691       
16.48567 27.03927       32.05035 16.66819 8.537404 15.80267 8.214327 0.8655195 
11.84746 
1 1 1 14 12 -13 o 29.73246 15.21646 14.80800       51.34565 14.80800       
51.34565 0.000000       0.000000 29.73246 15.21646 ?        ?        0.000000 
15.21646 
1 1 1 14 12 -10 o 83.61706 8.159270 68.19807       12.32779 67.61342       
15.62094 69.16343       20.07268 81.49162 10.73461 79.49172 14.32355 1.999893 
17.89961 
1 1 1 14 12 -7  o 114.6467 8.337751 122.5317       17.37539 141.1984       
40.50430 118.3220       19.23513 118.7765 19.29426 112.3584 9.441174 6.418098 
21.48032 
1 1 1 14 12 -4  o 107.0896 11.68325 107.5220       22.52761 0.000000       
0.000000 107.5220       22.52761 ?        ?        107.0896 11.68325 0.000000 
11.68325 
1 1 1 14 12 -1  o 168.1251 9.573187 261.1409       29.33572 272.6226       
43.65547 251.6873       39.61253 170.8718 14.08467 164.3206 13.28506 6.551270 
19.36158 
1 1 1 14 12 2   o 125.5670 5.960653 144.6733       13.69865 154.0296       
19.52186 135.5974       19.22714 129.1394 8.303529 121.0706 8.735633 8.068741 
12.05238 
1 1 1 14 12 5   o 138.8399 8.104815 178.3098       20.50570 144.6558       
27.76134 218.7171       30.41948 124.0662 12.39159 153.1915 10.92099 -29.12533 
16.51725 
1 1 1 14 12 8   o 64.89991 7.065645 39.54221       8.257145 27.91807       
11.77577 50.78577       11.58139 53.07470 12.35397 73.18297 8.824566 -20.10826 
15.18201 
1 1 1 14 12 11  o 35.35334 10.42088 13.55540       7.201210 8.682535       
10.63793 17.67711       9.783710 31.18374 12.41723 39.38805 12.26102 -8.204309 
17.45051 
1 1 1 14 12 14  o 17.67988 8.575344 0.6080190      8.648727 0.4404655      
9.063107 2.315659       28.93332 17.77515 8.657139 20.07287 10.33256 -2.297718 
13.47991 
1 1 1 14 13 -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 14 13 -11 o 51.44567 14.89702 33.15504       14.83311 191.2700       
50.87708 18.46672       15.50679 98.66665 27.26633 39.48398 15.20508 59.18267 
31.21934 
1 1 1 14 13 -8  o 59.55011 8.564364 33.93620       9.065833 43.12312       
11.76948 20.53219       14.21640 66.81512 9.926081 45.79832 14.84492 21.01680 
17.85774 
1 1 1 14 13 -5  o 29.30802 11.91033 3.316537       10.00210 -25.38368      
27.52821 7.681693       10.73582 35.87103 16.78780 33.59677 12.71995 2.274258 
21.06246 
1 1 1 14 13 -2  o 294.7039 8.753485 799.8326       47.21449 825.1929       
88.86308 789.8574       55.73182 296.5618 16.43613 292.4781 10.41122 4.083679 
19.45610 
1 1 1 14 13 1   o 60.68799 10.11259 34.86635       10.83715 1.026280       
21.60480 46.24352       12.52713 39.95987 16.96687 70.11327 10.04949 -30.15340 
19.71971 
1 1 1 14 13 4   o 269.8194 10.07246 673.3721       49.74132 713.5606       
73.13305 638.7773       67.85303 275.8180 14.53849 261.0495 14.25555 14.76849 
20.36145 
1 1 1 14 13 7   o 29.23166 11.77661 3.972158       9.686618 5.877286       
12.80864 1.426843       14.80511 33.86544 13.57774 33.07586 14.04472 0.7895775 
19.53482 
1 1 1 14 13 10  o 31.98804 10.30564 10.38980       6.859354 11.17847       
10.32034 9.765715       9.180569 34.00546 12.55309 32.18073 11.84630 1.824730 
17.26021 
1 1 1 14 13 13  o 22.68112 10.26658 4.766675       9.150651 0.7399230      
9.829423 30.93867       25.05931 21.05620 9.910439 29.74162 14.46499 -8.685429 
17.53433 
1 1 1 14 14 -12 o 24.46831 10.37827 4.906099       8.069913 1.189057       
9.953147 12.03795       13.78678 23.45461 10.65261 30.75896 13.31293 -7.304344 
17.05028 
1 1 1 14 14 -9  o 74.19096 8.959791 54.10455       11.91989 57.88548       
13.12058 36.23690       28.52248 76.39558 9.595449 54.62624 20.72070 21.76934 
22.83463 
1 1 1 14 14 -6  f 62.65667 11.57168 37.99501       12.78120 -10.40886      
33.44409 46.27354       13.83107 44.15708 19.83996 69.38575 11.27858 -25.22867 
22.82171 
1 1 1 14 14 -3  o 176.2822 7.717534 286.1367       24.89977 317.1790       
51.48231 276.6579       28.44849 183.2962 15.49110 172.9141 9.020449 10.38213 
17.92603 
1 1 1 14 14 0   o 155.9589 6.190975 223.3152       17.67167 235.8902       
25.37243 211.4680       24.62725 159.8022 8.707875 151.2397 8.936646 8.562546 
12.47761 
1 1 1 14 14 3   o 198.8009 6.314262 363.1699       22.97467 385.9003       
32.88235 341.4901       32.11347 204.5337 8.783944 192.3450 9.122165 12.18872 
12.66379 
1 1 1 14 14 6   f 102.7604 7.385070 98.20499       13.79695 99.54971       
16.93082 95.54677       23.80427 103.0521 9.068992 99.56462 13.40351 3.487488 
16.18334 
1 1 1 14 14 9   o 139.3646 6.119761 182.8816       15.60972 200.3185       
22.53875 166.8082       21.63966 143.6805 8.610543 130.6328 9.107850 13.04771 
12.53373 
1 1 1 14 14 12  o 31.72932 13.23959 13.76612       12.80035 11.85575       
14.67005 19.86044       26.20205 30.75407 13.51349 33.85093 16.00788 -3.096857 
20.94915 
1 1 1 14 15 -13 f 21.20116 10.50413 6.667031       15.30623 0.000000       
0.000000 6.667031       15.30623 ?        ?        21.20116 10.50413 0.000000 
10.50413 
1 1 1 14 15 -10 o 42.74414 10.41364 19.39356       8.071762 23.24835       
9.971034 12.06454       13.74874 46.09880 11.77547 35.82510 14.16341 10.27369 
18.41912 
1 1 1 14 15 -7  o 40.16163 13.56067 15.22733       11.83149 -24.00987      
34.63700 20.41029       12.58869 39.78523 18.68689 45.19935 13.88144 -5.414120 
23.27862 
1 1 1 14 15 -4  o 134.7281 8.129314 168.3367       19.95177 178.3013       
44.43047 165.8198       22.32981 135.1514 18.44339 133.4666 9.197354 1.684769 
20.60947 
1 1 1 14 15 -1  o 138.7989 7.994110 178.0230       20.22200 171.2857       
28.01529 185.3517       29.21914 135.4558 11.40644 140.9396 11.42562 -5.483826 
16.14471 
1 1 1 14 15 2   o 139.8598 6.197157 179.7580       15.86331 198.2880       
22.75099 162.2254       22.13012 146.3751 8.529245 132.2202 9.202226 14.15492 
12.54707 
1 1 1 14 15 5   o 134.8459 6.103410 167.5909       15.06326 182.5771       
21.69177 153.6338       20.93376 140.0322 8.503931 128.2827 8.972516 11.74950 
12.36215 
1 1 1 14 15 8   o 179.1840 6.361924 301.1089       20.86393 347.8731       
30.20929 258.4591       28.84974 190.6393 8.658041 163.1723 9.703970 27.46701 
13.00495 
1 1 1 14 15 11  o 12.38370 6.131542 -10.82990      5.184471 -7.851196      
8.969938 -12.32416      6.353137 19.31881 9.201935 13.89623 6.863333 5.422586 
11.47959 
1 1 1 14 16 -11 o 45.81708 11.00696 25.30703       9.114677 21.18955       
11.65282 31.79656       14.62925 38.95557 13.45109 45.63549 15.07272 -6.679920 
20.20195 
1 1 1 14 16 -8  o 86.32442 7.523236 71.28320       11.76748 73.91695       
16.03360 68.20818       17.32476 86.30518 10.35734 81.87659 11.91023 4.428589 
15.78379 
1 1 1 14 16 -5  o 39.72098 14.74384 12.41569       14.27571 0.000000       
0.000000 12.41569       14.27571 ?        ?        39.72098 14.74384 0.000000 
14.74384 
1 1 1 14 16 -2  o 245.6883 8.433333 557.7573       37.92208 532.5711       
73.89507 566.7617       44.18401 235.9513 17.23050 247.2592 9.763473 -11.30786 
19.80444 
1 1 1 14 16 1   o 97.67255 6.709061 88.20251       11.92068 89.62681       
17.09179 86.85341       16.63431 97.93345 9.661510 96.41420 9.552309 1.519249 
13.58644 
1 1 1 14 16 4   o 90.41076 6.710073 75.85554       11.02419 82.80904       
16.07987 69.68839       15.14336 93.86148 9.490637 85.94807 9.802039 7.913406 
13.64376 
1 1 1 14 16 7   o 44.91455 10.45154 20.20462       8.430217 34.89391       
12.34638 7.374146       11.53880 58.76869 11.88688 33.01078 12.99922 25.75790 
17.61470 
1 1 1 14 16 10  o 39.95197 14.56011 18.57294       13.81896 -7.312374      
16.78532 73.02280       24.34454 27.92640 13.08218 73.83989 18.14357 -45.91349 
22.36812 
1 1 1 14 17 -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 14 17 -9  o 20.36971 9.017555 -1.127671      6.649334 0.3932616      
7.807704 -5.143169      12.68639 23.07840 10.00358 25.73253 11.81495 -2.654131 
15.48110 
1 1 1 14 17 -6  o 58.66955 13.04279 35.04097       13.64246 53.67625       
38.23920 32.32309       14.60346 67.94553 24.29226 55.89801 14.23560 12.04752 
28.15611 
1 1 1 14 17 -3  o 90.23785 9.435539 76.69942       15.35300 79.30250       
36.84001 76.15231       16.88959 86.79935 22.86951 89.61323 10.49650 -2.813873 
25.16329 
1 1 1 14 17 0   o 17.27575 8.186849 -8.275935      6.922822 -3.214572      
9.975889 -12.97752      9.614790 24.86759 11.02520 19.73469 9.435008 5.132908 
14.51118 
1 1 1 14 17 3   o 143.0797 6.301705 188.9213       16.50230 210.1023       
23.83497 169.4198       22.87045 150.0758 8.715050 134.5152 9.347605 15.56056 
12.78006 
1 1 1 14 17 6   o 63.27744 8.389228 38.39182       9.476282 34.64428       
13.70258 41.82715       13.11940 58.28413 13.15711 64.90997 11.46230 -6.625839 
17.44975 
1 1 1 14 17 9   o 72.13129 7.734014 50.92384       10.05099 50.41477       
14.84449 51.35478       13.65803 68.60920 12.27206 70.25308 10.98169 -1.643883 
16.46818 
1 1 1 14 17 12  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 14 18 -10 o 34.30327 11.88854 14.63985       9.106820 10.61633       
11.00983 23.35637       16.20500 30.77203 12.49956 38.97092 15.38628 -8.198893 
19.82364 
1 1 1 14 18 -7  o 42.42672 17.66112 11.48590       22.70061 0.1912147      
40.83201 16.53856       27.31015 47.17094 21.48270 46.83699 19.42367 0.3339462 
28.96179 
1 1 1 14 18 -4  o 91.24587 9.850474 79.53934       16.18954 131.9968       
42.44938 70.61045       17.51325 110.2186 21.81519 85.25909 11.51805 24.95948 
24.66917 
1 1 1 14 18 -1  o 71.23460 15.18561 50.56589       19.19353 75.50642       
32.16325 36.77200       23.91941 85.09316 20.82178 60.72077 19.21129 24.37239 
28.33056 
1 1 1 14 18 2   o 78.88053 13.22921 60.84919       18.42283 60.84919       
18.42283 0.000000       0.000000 78.88053 13.22921 ?        ?        0.000000 
13.22921 
1 1 1 14 18 5   o 74.41135 12.30843 54.93633       16.17691 50.55424       
27.42602 57.27430       20.03279 67.69448 20.42803 74.60902 15.18677 -6.914536 
25.45472 
1 1 1 14 18 8   o 37.25167 11.36077 14.30312       8.449868 4.771381       
12.51445 22.28997       11.45549 31.20036 13.06100 45.51492 13.06606 -14.31456 
18.47463 
1 1 1 14 18 11  o 38.66053 15.05523 32.47828       15.33509 19.98809       
18.33222 61.58736       27.98625 30.61671 14.11105 38.76859 17.70607 -8.151875 
22.64126 
1 1 1 14 19 -8  o 26.06966 10.71539 3.803261       8.212019 5.066771       
10.30622 1.606106       13.59065 28.96210 11.96500 29.63436 13.01451 
-0.6722679     17.67877 
1 1 1 14 19 -5  o 42.97433 13.85762 18.16043       12.40042 -12.76128      
38.09247 21.82571       13.11478 44.35359 20.40468 46.49459 14.14768 -2.141006 
24.82958 
1 1 1 14 19 -2  o 42.88258 11.44251 18.12024       9.147385 23.94205       
12.63527 11.70844       13.26005 48.98264 13.60722 38.29074 14.21033 10.69190 
19.67459 
1 1 1 14 19 1   o 81.45277 7.742395 62.30259       11.40342 70.53767       
16.54813 54.85579       15.73622 85.74778 10.78275 75.10114 11.84066 10.64664 
16.01465 
1 1 1 14 19 4   o 54.29274 10.05340 28.78648       9.622032 13.37569       
13.70304 43.77531       13.51414 39.62234 14.48994 66.73084 11.47897 -27.10851 
18.48581 
1 1 1 14 19 7   o 56.84445 9.718951 32.22614       9.748195 39.13176       
14.28502 26.20766       13.33592 60.86382 13.20344 49.33938 14.07659 11.52444 
19.29977 
1 1 1 14 19 10  o 28.74679 12.24360 9.551329       11.31342 6.327138       
13.00908 19.55735       22.91749 27.47015 12.35521 33.50532 15.55926 -6.035164 
19.86811 
1 1 1 14 20 -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 14 20 -6  o 29.59671 12.65926 1.947546       12.18792 -22.94343      
44.33073 3.982833       12.67642 43.08260 20.50336 31.29626 13.12582 11.78634 
24.34492 
1 1 1 14 20 -3  o 64.04983 15.53270 42.16758       18.02089 0.000000       
0.000000 42.16758       18.02089 ?        ?        64.04983 15.53270 0.000000 
15.53270 
1 1 1 14 20 0   o 62.61287 9.408790 37.58561       10.44874 45.41875       
14.95180 30.10888       14.60769 67.92165 12.48771 54.66789 14.39949 13.25376 
19.06012 
1 1 1 14 20 3   o 63.10666 9.767412 38.44843       10.91696 34.46449       
15.65643 42.21843       15.23022 58.11942 14.70651 64.92635 13.26489 -6.806931 
19.80502 
1 1 1 14 20 6   o 115.6394 6.967849 126.6340       14.67844 125.8847       
21.31729 127.3096       20.24138 112.9958 10.42525 114.1189 9.785785 -1.123100 
14.29851 
1 1 1 14 20 9   o 46.20895 13.60403 28.92580       12.27911 24.13045       
14.38037 41.83268       23.59232 40.30309 14.82782 45.64722 18.38281 -5.344135 
23.61762 
1 1 1 14 21 -7  o 41.84498 13.27563 20.20024       11.41611 18.72359       
12.26120 29.81815       31.29198 40.30685 13.80377 46.61257 20.11572 -6.305725 
24.39644 
1 1 1 14 21 -4  o 33.50953 13.44499 6.834110       12.56955 -50.58505      
42.70100 12.28143       13.15228 38.92010 18.91815 37.95922 14.13955 0.9608765 
23.61828 
1 1 1 14 21 -1  o 63.61804 9.733357 39.02953       10.97277 19.68553       
15.36714 59.15135       15.67306 45.52134 15.45419 77.99756 11.30885 -32.47622 
19.14999 
1 1 1 14 21 2   o 52.21820 11.20770 27.00551       10.39100 24.70258       
14.53941 29.40980       14.85590 49.47604 14.86097 53.66866 14.69387 -4.192623 
20.89877 
1 1 1 14 21 5   f 67.48811 11.92206 46.48632       14.18755 40.88734       
18.60958 54.25713       21.92376 60.63218 16.38183 69.35267 17.32298 -8.720493 
23.84218 
1 1 1 14 21 8   o 26.10178 11.72949 1.015173       11.69473 -1.244727      
14.03268 6.153687       21.15996 26.82250 12.35624 33.08763 15.21665 -6.265135 
19.60161 
1 1 1 14 22 -5  o 71.62825 20.78043 68.06995       28.83869 83.55166       
55.67821 62.39384       33.71334 66.54980 27.67748 65.52626 22.86487 1.023544 
35.90049 
1 1 1 14 22 -2  o 25.14264 10.85168 -0.4739409E-01 9.108846 4.677330       
12.91377 -4.725692      12.85017 32.39186 13.38857 27.12428 12.23206 5.267588 
18.13497 
1 1 1 14 22 1   o 37.29079 12.41414 13.19829       9.916516 10.65900       
14.02356 15.73795       14.02458 37.47443 14.45164 41.33508 14.71864 -3.860653 
20.62737 
1 1 1 14 22 4   o 40.08543 12.18477 16.54792       9.731733 18.95236       
14.22328 14.43151       13.34424 42.91917 14.85845 39.00632 14.29377 3.912853 
20.61760 
1 1 1 14 22 7   o 46.06931 16.16039 29.59982       16.85157 29.59982       
16.85157 0.000000       0.000000 46.06931 16.16039 ?        ?        0.000000 
16.16039 
1 1 1 14 23 -3  o 61.56322 19.67266 47.17608       25.03421 -17.22245      
45.73585 74.72405       29.91325 43.36978 20.69111 76.73886 20.78455 -33.36908 
29.32779 
1 1 1 14 23 0   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 14 23 3   o 36.90551 15.38738 8.598976       17.27108 -20.61352      
33.91806 18.82471       20.06753 37.49123 17.86770 43.91998 17.18923 -6.428753 
24.79364 
1 1 1 14 24 -1  o 58.73083 19.87209 43.92652       25.40816 79.19061       
46.43162 28.85316       30.35656 69.26167 26.39778 50.54870 20.66907 18.71297 
33.52691 
1 1 1 14 24 2   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 15 1  -16 o 20.17632 10.33557 33.94168       24.23480 20.24041       
51.39980 37.85829       27.48121 18.53654 9.644753 19.96968 10.26862 -1.433146 
14.08779 
1 1 1 15 1  -13 o 85.75331 15.15976 87.40076       22.92280 54.46152       
39.45641 104.1827       28.16316 54.28131 22.98163 90.08534 17.71255 -35.80403 
29.01533 
1 1 1 15 1  -10 o 195.0775 10.40809 358.7235       37.02666 348.7163       
56.60664 366.2069       48.95090 188.1721 16.60665 194.9768 13.80661 -6.804626 
21.59637 
1 1 1 15 1  -7  o 324.2810 8.904977 965.1791       52.85215 929.0333       
64.74747 1037.357       91.49438 317.8868 11.12863 335.2944 14.90938 -17.40756 
18.60474 
1 1 1 15 1  -4  o 808.7301 18.13690 6014.513       268.4572 5848.594       
329.7891 6340.411       462.1980 796.4221 22.62480 826.6714 30.54828 -30.24939 
38.01419 
1 1 1 15 1  -1  o 799.4004 17.53220 5864.900       256.5129 5888.974       
315.9976 5818.387       439.2367 800.4470 21.56964 793.9705 30.22636 6.476563 
37.13330 
1 1 1 15 1  2   o 254.5596 6.707997 593.2767       31.25294 579.7784       
47.17265 603.8367       41.72387 251.5700 10.24526 256.7708 8.878315 -5.200760 
13.55691 
1 1 1 15 1  5   o 288.6837 6.770648 763.3235       35.77346 759.3349       
50.70672 767.2761       50.47668 287.7980 9.626522 289.3040 9.532964 -1.506012 
13.54796 
1 1 1 15 1  8   o 160.9960 6.005613 237.7320       17.69623 219.9907       
20.77008 284.7196       33.80162 154.7867 7.331554 175.4629 10.57494 -20.67616 
12.86783 
1 1 1 15 1  11  o 154.0654 6.312884 220.5213       17.80087 210.6982       
20.24888 253.9380       37.34736 150.1882 7.366426 161.2310 12.76045 -11.04276 
14.73409 
1 1 1 15 1  14  o 23.54271 9.898008 4.699543       7.236981 8.254334       
7.613019 -28.64091      23.31501 26.81159 10.55858 23.73222 11.93626 3.079372 
15.93606 
1 1 1 15 1  17  f 12.32764 6.304671 8.655532       8.672117 10.53939       
8.858321 -34.74723      42.51928 12.54637 6.412911 11.40615 5.935172 1.140219 
8.737946 
1 1 1 15 2  -17 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 15 2  -14 o 43.28804 17.86613 50.42845       22.94709 32.92903       
43.17999 57.31562       27.08890 32.66733 16.40470 42.16702 18.44969 -9.499691 
24.68816 
1 1 1 15 2  -11 o 53.42365 16.44046 29.47564       17.64774 10.29566       
33.15070 37.06074       20.84727 48.82506 20.88072 59.17451 17.79974 -10.34945 
27.43785 
1 1 1 15 2  -8  o 105.3102 7.256207 102.3713       13.90049 101.4340       
16.22612 104.9563       26.94629 104.6499 8.546243 105.3543 14.34772 
-0.7043762     16.70016 
1 1 1 15 2  -5  o 285.6395 8.651929 747.8397       45.23136 690.9625       
56.27434 851.6501       76.02591 274.4143 11.20457 304.4600 13.64341 -30.04562 
17.65461 
1 1 1 15 2  -2  o 290.5716 8.815088 773.3459       46.88007 683.2747       
58.87263 929.4303       77.49969 273.0304 11.78132 318.3659 13.30041 -45.33551 
17.76796 
1 1 1 15 2  1   o 330.3080 7.685030 999.0469       46.45934 1042.982       
69.53727 963.6213       62.44097 337.3729 11.26157 324.3111 10.51961 13.06180 
15.41055 
1 1 1 15 2  4   o 508.2398 9.186025 2367.134       85.44855 2402.576       
112.3144 2318.427       131.6641 511.7789 11.99070 502.4825 14.31654 9.296387 
18.67459 
1 1 1 15 2  7   o 322.3194 6.727637 952.5266       39.68783 964.5820       
52.80950 936.8813       60.16034 324.1216 8.902166 319.2547 10.29591 4.866913 
13.61081 
1 1 1 15 2  10  o 167.0590 6.298230 258.1317       19.25736 245.2123       
22.26826 296.4516       38.35096 162.4691 7.488712 176.2576 11.95907 -13.78850 
14.11028 
1 1 1 15 2  13  o 58.04174 12.24679 38.08751       12.60084 38.25565       
14.83313 37.65154       23.88429 56.03137 14.38923 49.88852 18.95223 6.142853 
23.79574 
1 1 1 15 2  16  o 15.39496 7.646376 -1.372444      8.305527 -4.809576      
8.601356 46.03286       31.94349 14.68180 7.365705 18.94239 9.795081 -4.260585 
12.25550 
1 1 1 15 3  -15 o 26.37318 13.05488 26.71819       23.44808 -13.90603      
49.64383 38.38357       26.60250 23.28848 12.05730 27.42801 13.63348 -4.139528 
18.20028 
1 1 1 15 3  -12 o 94.88510 14.22115 96.25851       23.93597 94.28869       
39.10647 97.43855       30.26796 81.92773 24.31915 90.75596 18.83883 -8.828224 
30.76235 
1 1 1 15 3  -9  o 86.66403 13.32126 72.43458       20.45327 77.83555       
31.85718 68.64706       26.67773 87.41078 20.30152 82.71892 18.12223 4.691864 
27.21335 
1 1 1 15 3  -6  o 254.2195 10.00657 593.3198       46.55888 630.6679       
68.09792 560.5369       63.80040 261.2813 14.29442 246.2934 14.21385 14.98787 
20.15847 
1 1 1 15 3  -3  o 399.2738 19.28024 1467.143       140.8937 1467.143       
140.8937 0.000000       0.000000 399.2738 19.28024 ?        ?        0.000000 
19.28024 
1 1 1 15 3  0   o 541.7960 11.55643 2690.443       114.5956 2286.066       
166.0676 3058.035       158.3342 498.8518 18.18884 577.3190 14.98478 -78.46716 
23.56645 
1 1 1 15 3  3   o 347.0104 8.080593 1103.050       51.32089 1007.826       
76.92437 1179.433       68.89504 331.4533 12.68041 358.7017 10.49412 -27.24838 
16.45963 
1 1 1 15 3  6   o 203.4572 5.546572 379.1866       20.65409 389.7451       
27.99906 366.5823       30.59138 206.1902 7.419369 199.9218 8.360466 6.268372 
11.17785 
1 1 1 15 3  9   o 115.2205 6.151371 122.6738       12.92518 118.5095       
15.07284 134.2436       25.12379 113.0130 7.326645 119.1097 11.67478 -6.096748 
13.78333 
1 1 1 15 3  12  o 71.32071 7.673820 49.13070       9.859318 47.38802       
10.91541 56.85168       22.97569 69.48248 8.779271 69.42327 17.94982 
0.5921173E-01  19.98178 
1 1 1 15 3  15  o 43.31554 12.25900 32.89319       10.15642 35.27294       
10.68023 10.40205       32.83376 44.26505 12.58632 23.99313 12.27045 20.27192 
17.57781 
1 1 1 15 4  -16 o 16.50478 8.547824 30.44145       25.42482 -18.17911      
53.85950 44.38264       28.84047 15.41136 8.025693 16.71794 8.670642 -1.306581 
11.81490 
1 1 1 15 4  -13 o 35.64837 15.75336 14.34766       20.20533 -19.02400      
37.39080 28.11198       24.01338 32.79313 16.27681 41.39266 17.73867 -8.599533 
24.07478 
1 1 1 15 4  -10 o 159.4267 18.01467 257.0263       51.64276 257.0263       
51.64276 0.000000       0.000000 159.4267 18.01467 ?        ?        0.000000 
18.01467 
1 1 1 15 4  -7  o 223.3584 8.183861 458.4692       33.45560 436.4695       
41.56313 498.9544       56.38300 217.6480 10.43386 231.8346 13.34440 -14.18666 
16.93926 
1 1 1 15 4  -4  o 570.7255 13.66899 2992.323       142.7816 2977.817       
177.3015 3019.089       240.8342 568.7354 17.03311 571.2521 23.03466 -2.516785 
28.64825 
1 1 1 15 4  -1  o 803.9778 15.80067 5935.455       232.5027 5787.921       
334.0654 6074.054       323.7922 792.4001 23.03448 812.0607 21.78560 -19.66052 
31.70489 
1 1 1 15 4  2   o 670.2120 13.17175 4121.282       161.5712 4008.898       
234.1505 4223.430       223.2326 660.0123 19.38361 677.7042 17.99737 -17.69196 
26.45052 
1 1 1 15 4  5   o 439.6081 9.086909 1772.365       73.11227 1771.492       
103.4774 1773.236       103.3155 439.0196 12.87815 439.2397 12.85155 
-0.2200928     18.19365 
1 1 1 15 4  8   o 211.9639 5.699742 412.7580       22.11187 412.9055       
29.81515 412.5777       32.96310 211.6630 7.696331 211.4106 8.519084 0.2523804 
11.48078 
1 1 1 15 4  11  o 53.59696 11.61887 28.89097       11.06890 41.72808       
13.46830 2.176482       19.42910 64.59594 11.82786 36.62630 15.82827 27.96964 
19.75936 
1 1 1 15 4  14  o 23.59097 10.15941 5.276790       7.948028 7.443468       
8.400682 -13.21857      24.54419 25.34731 10.66082 24.86472 12.46995 0.4825897 
16.40587 
1 1 1 15 4  17  o ?        ?        114.8899       70.18764 114.8899       
70.18764 0.000000       0.000000 ?        ?        ?        ?        0.000000 
?        
1 1 1 15 5  -14 f 31.63452 15.05549 25.62731       23.90557 8.931877       
47.61444 31.25406       27.64195 28.91329 14.78586 32.14822 15.52953 -3.234930 
21.44267 
1 1 1 15 5  -11 o 68.77905 16.29955 50.90151       20.20445 58.58957       
33.40562 46.46693       25.37097 69.66811 22.76543 63.91627 19.71945 5.751835 
30.11846 
1 1 1 15 5  -8  f 187.4285 8.028750 324.5212       27.54178 331.0300       
34.26826 312.6461       46.28720 188.5706 9.964470 181.7352 14.02444 6.835373 
17.20394 
1 1 1 15 5  -5  o 209.7090 8.339142 403.3147       32.00714 381.4774       
41.16815 436.6869       50.89256 203.4857 11.09589 217.5200 12.84033 -14.03436 
16.97035 
1 1 1 15 5  -2  o 526.0661 12.26032 2539.034       118.0458 2490.561       
207.4536 2562.243       143.5518 519.5869 21.81496 528.1505 14.85055 -8.563599 
26.38999 
1 1 1 15 5  1   f 662.1428 14.89632 4026.167       180.5257 3745.414       
314.1503 4164.586       220.5834 636.1259 26.98274 672.9085 17.91052 -36.78259 
32.38603 
1 1 1 15 5  4   o 361.6333 7.880667 1198.518       52.16027 1182.877       
73.93620 1214.015       73.59650 358.9960 11.25276 363.7091 11.05591 -4.713104 
15.77523 
1 1 1 15 5  7   o 316.2505 7.275193 919.2277       42.10989 916.9395       
59.54001 921.5181       59.56477 315.1671 10.32190 315.9587 10.30032 
-0.7916260     14.58212 
1 1 1 15 5  10  o 73.95078 7.595528 51.46416       10.13434 53.00776       
11.69907 46.82362       20.28461 74.74434 8.715602 67.41730 16.55945 7.327034 
18.71302 
1 1 1 15 5  13  o 22.96441 10.54277 -1.531749      10.09750 -1.531749      
10.09750 0.000000       0.000000 22.96441 10.54277 ?        ?        0.000000 
10.54277 
1 1 1 15 5  16  o 15.43724 7.708409 8.073798       8.918636 6.237660       
9.248256 32.46359       33.70631 14.98650 7.534817 15.03044 7.820405 
-0.4394054E-01 10.85966 
1 1 1 15 6  -15 o 20.03362 10.26713 -3.907027      24.20821 40.79449       
50.91709 -16.96290      27.51727 21.74333 11.28313 19.49007 10.03464 2.253262 
15.09977 
1 1 1 15 6  -12 o 38.22416 16.11416 13.19371       19.26558 0.2054069      
35.64454 18.55387       22.89844 39.66496 18.73074 41.73676 17.57998 -2.071796 
25.68844 
1 1 1 15 6  -9  o 186.2541 6.409651 320.4551       21.84986 311.0605       
24.61415 355.3755       47.45513 183.2374 7.339431 192.6308 13.54632 -9.393387 
15.40682 
1 1 1 15 6  -6  o 115.4867 10.48907 123.8900       21.92879 120.2801       
33.22057 126.6776       29.19243 112.5190 16.63274 116.1259 14.01875 -3.606979 
21.75254 
1 1 1 15 6  -3  o 76.75008 8.425511 54.63910       11.64072 97.23515       
23.65111 41.02159       13.37259 102.0811 12.95024 65.90527 11.50489 36.17579 
17.32257 
1 1 1 15 6  0   o 781.3630 29.89371 5673.664       427.5049 0.000000       
0.000000 5673.664       427.5049 ?        ?        781.3630 29.89371 0.000000 
29.89371 
1 1 1 15 6  3   o 289.5686 8.118353 768.4603       43.02569 772.5377       
52.88298 760.4764       74.00076 290.2282 9.955611 287.6377 14.05666 2.590546 
17.22509 
1 1 1 15 6  6   o 148.9497 5.506921 203.4181       15.01263 199.7301       
21.25072 207.0926       21.21147 147.2327 7.915122 149.9495 7.755429 -2.716766 
11.08133 
1 1 1 15 6  9   o 93.05105 7.835425 80.89535       13.22000 87.15820       
19.49636 75.56490       17.98658 95.57308 11.36880 88.92619 11.30689 6.646889 
16.03420 
1 1 1 15 6  12  o 30.04339 11.02893 8.592314       7.949544 6.449571       
8.609346 20.98626       20.70571 28.43445 11.21851 42.58452 17.19615 -14.15007 
20.53199 
1 1 1 15 6  15  o 26.94066 11.21109 17.49484       9.143190 16.45221       
9.577888 28.20526       30.69785 25.72300 11.11481 22.20460 11.39214 3.518404 
15.91603 
1 1 1 15 7  -16 o 12.71696 6.618256 0.7243208      25.37208 -52.31486      
55.79036 14.55423       28.48855 12.56185 6.534293 12.93463 6.733717 
-0.3727837     9.382959 
1 1 1 15 7  -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 15 7  -10 o 68.69855 16.30686 49.33574       20.19638 40.81193       
33.64662 54.13663       25.25140 62.32085 22.71835 70.69347 19.07516 -8.372616 
29.66455 
1 1 1 15 7  -7  o 82.76616 20.04008 68.42554       30.03318 68.42554       
30.03318 0.000000       0.000000 82.76616 20.04008 ?        ?        0.000000 
20.04008 
1 1 1 15 7  -4  o 252.7242 7.866356 585.7611       36.38554 621.3102       
67.76485 571.3605       43.13017 259.2367 14.33806 249.4782 9.445833 9.758530 
17.16985 
1 1 1 15 7  -1  o 518.3909 12.13698 2466.816       115.1533 2485.750       
203.2031 2457.859       139.7608 518.6886 21.40500 517.0651 14.76835 1.623474 
26.00535 
1 1 1 15 7  2   o 349.8650 10.87306 1123.214       69.62430 1151.400       
98.30666 1094.848       98.62134 353.7705 15.18283 344.9197 15.62228 8.850861 
21.78473 
1 1 1 15 7  5   o 223.8511 6.157617 459.4888       25.22785 436.6158       
35.70084 482.3023       35.65436 217.9638 8.949228 229.1313 8.501975 -11.16748 
12.34392 
1 1 1 15 7  8   o 31.54246 9.193950 9.419780       5.633277 -3.072772      
8.085997 21.20111       7.852449 22.11421 9.858187 46.95181 9.464724 -24.83760 
13.66619 
1 1 1 15 7  11  o 47.02275 14.24206 23.74323       13.31291 23.74323       
13.31291 0.000000       0.000000 47.02275 14.24206 ?        ?        0.000000 
14.24206 
1 1 1 15 7  14  o 35.20612 14.19951 26.18687       14.09962 28.85634       
16.31881 18.32534       28.00461 34.83535 14.76589 28.73088 14.22999 6.104462 
20.50668 
1 1 1 15 8  -14 o 23.55496 11.84888 -7.712021      23.01830 -81.01173      
48.43033 13.67821       26.16219 23.22548 12.01932 26.75908 13.33632 -3.533594 
17.95331 
1 1 1 15 8  -11 o 100.9956 14.74489 111.7514       26.45208 91.22485       
43.13286 124.1252       33.48901 75.55413 25.89012 101.7701 18.66725 -26.21602 
31.91809 
1 1 1 15 8  -8  o 86.07444 13.99139 71.92090       21.28460 69.58298       
34.33486 73.38007       27.12550 81.94007 22.29890 85.57047 17.89540 -3.630394 
28.59172 
1 1 1 15 8  -5  o 35.54703 12.50986 10.28600       10.10263 21.04408       
23.35841 7.810525       11.20483 51.98539 18.93230 34.29512 12.99231 17.69027 
22.96154 
1 1 1 15 8  -2  o 48.91059 11.40381 22.85853       10.02045 32.53823       
20.63290 19.87079       11.46306 59.06015 17.69507 45.91233 13.03412 13.14782 
21.97735 
1 1 1 15 8  1   o 268.3906 7.899184 660.2794       38.80234 699.2565       
70.05965 643.0331       46.60279 275.3716 13.94630 264.7573 9.617355 10.61438 
16.94086 
1 1 1 15 8  4   o 211.9019 6.080817 411.6772       23.58333 400.2066       
33.41200 423.0658       33.29205 208.7214 8.746355 214.6247 8.475249 -5.903305 
12.17902 
1 1 1 15 8  7   o 149.5173 5.647093 205.5135       15.45343 209.8299       
21.91158 201.2419       21.79775 150.5328 7.981571 147.3824 8.112092 3.150375 
11.38031 
1 1 1 15 8  10  o 41.10363 8.890689 16.59196       6.493911 14.76912       
9.229688 18.37899       9.138545 38.72310 11.88499 42.78743 11.44591 -4.064335 
16.50036 
1 1 1 15 8  13  f 19.91492 9.051233 -0.8691610     7.201551 2.671246       
7.615050 -30.83880      22.15577 22.66712 9.852353 23.53918 11.81105 
-0.8720570     15.38082 
1 1 1 15 8  16  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 15 9  -15 o 16.80168 8.699380 15.17928       25.94905 -13.39926      
54.22972 23.66588       29.55182 16.26702 8.471418 16.97959 8.805459 
-0.7125759     12.21888 
1 1 1 15 9  -12 o 32.09407 14.92781 2.935947       21.23124 -58.67865      
38.85492 29.16385       25.35046 29.28751 14.81262 42.00177 18.11579 -12.71427 
23.40076 
1 1 1 15 9  -9  o 93.76154 7.267033 82.29058       12.37327 78.38570       
13.71908 99.31527       28.64579 91.18304 8.311896 98.97994 16.38594 -7.796898 
18.37353 
1 1 1 15 9  -6  o 95.10989 8.590048 84.18208       14.79167 83.53847       
33.14277 84.34219       16.52917 91.64576 20.29450 94.99743 9.640260 -3.351669 
22.46779 
1 1 1 15 9  -3  o 227.3930 7.632873 474.6156       31.76680 566.8208       
60.63416 439.7322       37.29486 247.3647 13.44328 218.7158 9.316665 28.64891 
16.35610 
1 1 1 15 9  0   o 144.0650 6.914942 190.2521       18.23289 208.6052       
34.24650 182.9920       21.53936 150.0421 12.58711 140.9859 8.385168 9.056274 
15.12437 
1 1 1 15 9  3   o 150.2406 5.722885 206.9138       15.73659 230.6098       
22.46070 184.0669       22.05465 158.4988 7.742639 141.2981 8.568646 17.20068 
11.54860 
1 1 1 15 9  6   o 348.5756 7.857315 1120.235       50.12790 1152.600       
71.13769 1088.314       70.64796 352.3067 11.03241 342.2283 11.27912 10.07843 
15.77760 
1 1 1 15 9  9   o 87.91105 6.034177 71.88244       9.650120 73.60054       
13.82906 70.25177       13.47258 88.21765 8.677293 86.17508 8.659195 2.042572 
12.25875 
1 1 1 15 9  12  o 19.43250 9.005038 -3.750143      7.616722 -7.444627      
8.236950 18.04744       20.00754 18.52032 8.820591 37.49081 16.13222 -18.97049 
18.38617 
1 1 1 15 9  15  o 18.34769 9.377131 29.20753       18.89205 29.20753       
18.89205 0.000000       0.000000 18.34769 9.377131 ?        ?        0.000000 
9.377131 
1 1 1 15 10 -13 o 37.13810 17.09836 37.96083       26.81770 86.46192       
53.44958 21.64330       31.00243 37.44494 18.72355 32.72991 15.95617 4.715027 
24.60022 
1 1 1 15 10 -10 o 41.66129 9.353232 17.43887       6.957100 16.18991       
7.278696 30.64308       23.66660 39.94976 9.982915 52.18361 19.04882 -12.23384 
21.50619 
1 1 1 15 10 -7  o 125.3624 8.060475 145.9964       18.39618 172.2222       
41.35188 139.5254       20.54073 132.8224 17.43132 122.2517 9.248638 10.57072 
19.73292 
1 1 1 15 10 -4  o 250.9917 10.51560 582.0854       48.30609 629.6335       
71.86761 542.9000       65.24220 259.2679 15.21185 240.8106 14.87567 18.45729 
21.27642 
1 1 1 15 10 -1  o 356.4867 9.494820 1168.551       61.94960 1102.959       
111.5656 1197.790       74.48849 343.8430 17.78897 360.5630 11.28755 -16.71997 
21.06789 
1 1 1 15 10 2   o 169.4241 5.904248 263.2324       18.30830 288.3082       
26.28071 239.5876       25.51974 177.1461 8.105822 161.2090 8.681249 15.93716 
11.87722 
1 1 1 15 10 5   o 315.1927 10.39567 919.5267       59.97042 927.3182       
83.74171 911.3241       85.92228 314.8328 14.53294 311.8576 15.05362 2.975189 
20.92410 
1 1 1 15 10 8   o 104.0785 8.589462 101.5726       16.21577 93.11402       
21.39050 113.0022       24.86479 98.44834 12.12790 108.3081 12.79023 -9.859749 
17.62600 
1 1 1 15 10 11  o 24.90698 10.45693 2.921148       8.059043 2.280964       
8.844314 6.053566       19.56372 25.25142 10.79184 34.78178 15.42924 -9.530369 
18.82884 
1 1 1 15 10 14  o 15.73890 7.716063 -5.335081      7.554896 -0.8557363     
7.902494 -52.91864      25.75642 17.63422 8.463276 18.09915 9.336293 
-0.4649277     12.60133 
1 1 1 15 11 -14 o 18.06557 9.304375 -24.25507      23.97538 96.31416       
52.03752 -56.74577      27.01332 21.98492 11.40846 17.04867 8.828862 4.936247 
14.42573 
1 1 1 15 11 -11 o 40.04151 11.15128 17.80524       8.474718 20.83478       
8.922233 -10.14252      27.09935 43.32510 11.17772 33.08826 15.82499 10.23684 
19.37451 
1 1 1 15 11 -8  o 99.16485 8.904909 92.77730       15.98974 92.91332       
39.45515 92.75057       17.49042 91.95506 23.38872 98.84209 9.797357 -6.887032 
25.35785 
1 1 1 15 11 -5  o 64.12968 10.70175 39.11354       12.11828 30.01895       
28.61532 41.10104       13.37705 59.20852 21.03059 65.59054 11.56591 -6.382019 
24.00116 
1 1 1 15 11 -2  o 109.5488 10.61953 111.7767       21.02484 85.66962       
32.50811 130.5498       27.56646 93.75675 19.57638 118.0015 12.97843 -24.24478 
23.48775 
1 1 1 15 11 1   o 215.0125 6.350209 424.2664       24.98965 441.6309       
35.83161 407.8219       34.86942 219.0642 8.936892 210.4970 9.050874 8.567276 
12.71953 
1 1 1 15 11 4   f 201.9598 6.189013 374.6310       22.87678 384.6262       
32.63536 364.9749       32.07715 204.2660 8.729392 198.9662 8.808623 5.299774 
12.40138 
1 1 1 15 11 7   o 93.97948 8.854313 82.76944       15.05034 93.29269       
20.18507 69.59457       22.58542 99.12180 11.32989 84.16347 15.22245 14.95833 
18.97602 
1 1 1 15 11 10  o 59.90046 8.180502 35.28505       8.734006 39.24740       
11.72869 30.35257       13.08597 61.76583 10.76653 52.54634 13.52656 9.219490 
17.28832 
1 1 1 15 11 13  o 44.41001 12.46634 29.40159       10.54761 33.88219       
11.45519 4.439497       27.03801 47.23262 12.89099 27.74586 13.78345 19.48676 
18.87223 
1 1 1 15 12 -12 f 26.86802 11.99908 3.563744       12.03776 4.128615       
13.23750 0.8644115      28.93738 27.80863 12.48913 32.22926 15.64456 -4.420626 
20.01825 
1 1 1 15 12 -9  o 46.73341 9.797532 21.88908       8.112317 26.69796       
9.540292 9.334448       15.41494 51.44944 10.48722 36.77363 14.84168 14.67581 
18.17298 
1 1 1 15 12 -6  o 56.78906 11.90480 31.29338       11.97802 79.99550       
31.50206 23.06228       12.95072 89.01871 19.84193 48.75839 13.85828 40.26031 
24.20236 
1 1 1 15 12 -3  o 77.67925 13.19720 57.58446       18.09140 0.000000       
0.000000 57.58446       18.09140 ?        ?        77.67925 13.19720 0.000000 
13.19720 
1 1 1 15 12 0   o 173.6880 6.099313 276.8661       19.38917 278.7012       
27.79919 275.1277       27.05674 173.7789 8.768602 172.9020 8.550021 0.8769379 
12.24709 
1 1 1 15 12 3   o 250.3472 9.774310 578.5723       44.78548 638.2464       
66.04279 527.7680       60.93729 261.4512 13.85089 237.6036 14.07543 23.84761 
19.74753 
1 1 1 15 12 6   o 90.31374 8.963905 76.36983       14.62123 85.07627       
22.52623 70.03146       19.22016 94.12477 13.45927 85.47700 12.66927 8.647774 
18.48411 
1 1 1 15 12 9   o 111.3783 9.125780 120.2097       18.43951 138.4148       
24.65866 97.11562       27.77307 117.6115 11.60681 94.21603 16.71838 23.39544 
20.35245 
1 1 1 15 12 12  o 30.77580 11.91026 10.99333       9.551211 12.78306       
10.44399 1.847263       23.60967 32.34061 12.47164 31.10218 14.84610 1.238434 
19.38940 
1 1 1 15 13 -13 o 21.99603 11.25730 -11.15487      28.11406 0.000000       
0.000000 -11.15487      28.11406 ?        ?        21.99603 11.25730 0.000000 
11.25730 
1 1 1 15 13 -10 o 75.32628 7.716941 55.72063       10.48881 58.73718       
13.62440 51.33138       16.43450 75.61314 10.09717 67.60120 13.75101 8.011932 
17.05999 
1 1 1 15 13 -7  o 54.58405 12.86451 29.68405       12.64157 21.75736       
33.54831 30.99583       13.64756 54.75719 21.96697 55.63405 13.53281 
-0.8768616     25.80087 
1 1 1 15 13 -4  o 98.27118 41.46975 60.60877       127.8002 93.75481       
184.8106 30.23237       176.9209 113.6386 48.96368 103.3430 46.08748 10.29557 
67.24208 
1 1 1 15 13 -1  o 259.5284 8.272121 620.0681       39.29254 600.0353       
73.68483 628.0280       46.44746 252.7740 16.00980 260.8920 9.727311 -8.117981 
18.73324 
1 1 1 15 13 2   o 166.5567 6.098789 254.7467       18.59149 285.2439       
26.63324 225.7624       25.96420 175.9897 8.268532 156.2014 9.121658 19.78827 
12.31151 
1 1 1 15 13 5   o 69.82282 7.249879 45.44697       9.129742 55.37170       
13.27819 36.54783       12.57343 76.65535 9.680098 61.61356 11.57485 15.04179 
15.08912 
1 1 1 15 13 8   o 116.3532 6.069273 126.4382       12.87999 145.7531       
18.53245 108.3921       17.91344 123.9333 8.216876 106.2575 9.304860 17.67583 
12.41360 
1 1 1 15 13 11  o 32.87065 13.32562 10.40520       12.48633 8.506443       
15.38155 14.07423       21.38167 32.96585 14.16404 37.52781 16.40633 -4.561958 
21.67459 
1 1 1 15 14 -11 o 20.55946 9.061298 0.1332241      6.641497 -4.549109      
7.650970 14.44826       13.37770 19.08575 8.905257 34.98871 13.92713 -15.90296 
16.53084 
1 1 1 15 14 -8  o 67.73745 18.23499 52.34819       23.10783 50.24201       
39.92007 53.40953       28.33813 63.27020 24.38749 66.53155 20.89271 -3.261353 
32.11316 
1 1 1 15 14 -5  o 152.4544 8.051305 215.9196       22.38577 258.0363       
49.99927 205.3605       25.03516 162.7056 17.04300 148.3085 9.269579 14.39717 
19.40075 
1 1 1 15 14 -2  o 259.2708 8.306644 619.8076       39.41737 737.8173       
77.42516 578.5200       45.79658 280.0610 15.16148 250.0637 10.00631 29.99733 
18.16581 
1 1 1 15 14 1   o 58.36039 8.351989 32.01296       8.666661 23.68827       
12.30850 40.19846       12.20517 49.58246 13.29200 65.09401 10.61012 -15.51155 
17.00740 
1 1 1 15 14 4   o 163.8169 6.112758 246.9493       18.32754 248.1832       
26.21172 245.7690       25.63599 163.5148 8.790772 162.7553 8.637018 0.7594910 
12.32379 
1 1 1 15 14 7   o 147.8323 6.063622 202.9668       16.40627 205.0376       
23.57705 201.0227       22.84424 147.1636 8.793712 145.8178 8.597725 1.345810 
12.29838 
1 1 1 15 14 10  o 37.00641 10.79217 14.60350       7.760221 26.73586       
11.26953 3.662975       10.70169 49.01926 12.51728 28.21209 11.95793 20.80717 
17.31111 
1 1 1 15 14 13  f 22.91490 11.05533 13.37291       13.90124 9.731301       
16.02829 24.42698       27.92554 21.82130 10.80022 22.80245 11.63248 
-0.9811497     15.87323 
1 1 1 15 15 -12 o 19.49451 9.718148 -13.44813      13.92812 0.000000       
0.000000 -13.44813      13.92812 ?        ?        19.49451 9.718148 0.000000 
9.718148 
1 1 1 15 15 -9  f 47.01410 10.57188 22.91182       8.876014 22.49641       
11.29025 23.58405       14.36214 45.55841 12.93614 45.99312 14.92215 
-0.4347115     19.74878 
1 1 1 15 15 -6  o 42.45019 16.52404 13.33303       18.46729 0.5792780      
33.20916 19.04254       22.21971 45.93492 20.25281 47.79848 18.25080 -1.863556 
27.26294 
1 1 1 15 15 -3  o 181.1533 7.905394 303.2450       26.21068 323.4956       
54.68417 297.2050       29.86476 183.5300 16.45443 178.8208 9.155698 4.709167 
18.83016 
1 1 1 15 15 0   o 70.57111 7.682432 46.43288       9.762495 44.26157       
13.72628 48.65553       13.88764 68.13077 11.41137 71.61312 10.94300 -3.482353 
15.81040 
1 1 1 15 15 3   o 98.52370 6.494946 89.79630       11.64613 93.07033       
16.73495 86.72160       16.21748 99.76759 9.270902 96.26395 9.321487 3.503647 
13.14685 
1 1 1 15 15 6   o 127.8202 6.165577 151.5792       14.42387 150.5177       
20.56516 152.6069       20.23569 126.1281 8.967069 127.1018 8.752112 
-0.9737091     12.53027 
1 1 1 15 15 9   f 33.88474 10.90134 11.60194       7.677312 33.58662       
11.66215 -5.212531      10.19906 56.54745 11.65576 23.06447 10.59127 33.48299 
15.74903 
1 1 1 15 15 12  o 28.25682 12.72993 15.63737       13.87663 12.27233       
16.38956 24.15696       26.07845 26.67426 12.62801 28.44748 14.02276 -1.773216 
18.87072 
1 1 1 15 16 -10 o 14.77882 7.128972 -7.634642      5.775281 -5.686713      
6.609300 -13.92481      11.87682 17.09854 8.071660 20.73538 10.05546 -3.636839 
12.89434 
1 1 1 15 16 -7  o 46.25589 14.12902 22.21408       13.06202 60.46958       
38.97720 17.37426       13.86367 68.97620 24.53991 42.12668 14.66457 26.84953 
28.58770 
1 1 1 15 16 -4  o 66.18639 17.13641 44.73192       20.92169 13.64449       
37.26378 59.04246       25.28265 53.77809 22.52713 75.63583 18.43216 -21.85774 
29.10698 
1 1 1 15 16 -1  f 120.0719 6.582756 133.2533       14.41115 123.6159       
20.50567 142.6587       20.25748 114.9229 9.843987 123.7292 9.007340 -8.806313 
13.34302 
1 1 1 15 16 2   f 133.7106 6.362256 164.7885       15.56989 180.0386       
22.47576 150.7177       21.58928 139.0202 8.879759 127.0215 9.352286 11.99870 
12.89633 
1 1 1 15 16 5   o 88.54610 6.918367 73.35184       11.12290 83.88571       
16.29278 64.15700       15.22206 93.81326 9.625403 81.63168 10.42658 12.18157 
14.19021 
1 1 1 15 16 8   o 33.11706 12.62344 9.006783       10.61858 25.50221       
18.10324 0.3548625      13.11085 48.41766 16.76295 29.47024 12.86640 18.94742 
21.13151 
1 1 1 15 16 11  o 40.36637 12.76618 23.77250       10.56316 32.92968       
19.82207 20.14066       12.48336 38.65066 16.32234 35.40331 13.64000 3.247349 
21.27131 
1 1 1 15 17 -11 o 29.16501 13.31038 14.67280       15.77952 0.000000       
0.000000 14.67280       15.77952 ?        ?        29.16501 13.31038 0.000000 
13.31038 
1 1 1 15 17 -8  o 45.80204 10.82344 21.72493       8.929346 18.31755       
11.31202 27.35815       14.54480 41.60266 13.21670 49.60514 14.85560 -8.002483 
19.88391 
1 1 1 15 17 -5  o 36.33594 13.47624 10.80576       11.92167 2.385942       
35.39936 11.88289       12.66129 47.27626 20.87372 37.68681 13.90567 9.589458 
25.08146 
1 1 1 15 17 -2  o 117.3974 11.73525 131.6028       24.87720 177.3976       
40.29643 103.4005       31.62283 133.7624 16.83254 101.2581 17.70813 32.50434 
24.43179 
1 1 1 15 17 1   o 99.57275 6.866784 92.12409       12.43769 83.20060       
17.60023 101.0260       17.57888 93.66137 10.44504 103.6441 9.368240 -9.982780 
14.03078 
1 1 1 15 17 4   o 66.64874 8.126381 42.13043       9.707577 48.78320       
14.30105 36.44563       13.21979 70.67492 11.44741 60.58723 12.34075 10.08768 
16.83263 
1 1 1 15 17 7   f 36.51302 13.37868 11.86690       11.68990 -3.457570      
21.50905 18.29094       13.92620 35.36717 15.89884 42.79818 14.70894 -7.431015 
21.65932 
1 1 1 15 17 10  o 50.85582 10.33266 29.66090       9.289454 25.68545       
13.99724 32.79017       12.41854 41.90073 14.72661 49.95052 13.33425 -8.049786 
19.86644 
1 1 1 15 18 -9  o 19.47196 8.883577 -2.455368      7.021255 3.372978       
7.998727 -22.02583      14.65712 24.63522 10.38416 21.35325 10.52323 3.281971 
14.78409 
1 1 1 15 18 -6  o 52.48111 13.85522 28.66327       13.50420 48.23803       
41.47236 26.34163       14.28259 64.35579 24.84274 50.21464 14.64031 14.14115 
28.83575 
1 1 1 15 18 -3  o 60.04348 12.24903 35.74848       13.00498 17.03916       
36.15615 38.52872       13.93780 53.54623 22.28936 62.24519 12.66525 -8.698956 
25.63638 
1 1 1 15 18 0   o 53.00989 9.867611 27.20593       9.221338 19.60911       
13.32391 34.18998       12.77526 45.12436 14.34485 58.89246 12.25130 -13.76809 
18.86449 
1 1 1 15 18 3   o 103.6964 6.922599 100.4014       13.06285 120.6279       
18.81938 81.59570       18.14633 112.8863 9.188416 92.01373 10.99290 20.87255 
14.32727 
1 1 1 15 18 6   o 19.92783 9.138160 -4.763158      7.556254 -1.105908      
10.94763 -8.090743      10.44257 26.73870 11.71323 22.53622 10.47786 4.202484 
15.71577 
1 1 1 15 18 9   o 23.83633 10.05274 2.963720       7.502703 -3.517507      
11.60509 7.617931       9.834285 24.17220 11.17105 29.25447 11.83782 -5.082273 
16.27656 
1 1 1 15 19 -7  f 34.13787 13.70359 9.087788       13.06448 -40.76069      
45.47863 13.57137       13.63937 38.46814 18.87372 37.62717 14.31531 0.8409691 
23.68851 
1 1 1 15 19 -4  o 32.93969 13.13052 6.405659       11.90694 -8.268769      
37.91127 8.011592       12.54156 45.70826 20.77150 34.65633 13.58193 11.05193 
24.81782 
1 1 1 15 19 -1  o 86.70095 7.645252 70.54288       12.00756 82.30269       
17.46463 60.00051       16.53592 92.74940 10.47156 78.51642 11.87808 14.23299 
15.83484 
1 1 1 15 19 2   o 96.43958 7.322634 87.04305       12.82850 63.91962       
18.05690 110.6089       18.22882 80.72068 12.63678 108.0854 9.305451 -27.36472 
15.69330 
1 1 1 15 19 5   o 74.94311 8.285655 53.65931       11.17483 38.56692       
16.34996 66.89035       15.30857 60.70259 14.84067 82.87501 10.31586 -22.17242 
18.07380 
1 1 1 15 19 8   f 45.92844 11.20359 23.39902       9.333848 8.359308       
13.81970 36.01434       12.65692 32.58393 13.68741 56.05940 12.63794 -23.47546 
18.62962 
1 1 1 15 20 -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 15 20 -5  o 21.48010 10.33418 -15.76891      11.94754 23.86589       
42.38424 -19.19014      12.45252 53.81090 23.31621 21.07278 10.23679 32.73811 
25.46444 
1 1 1 15 20 -2  o 80.82673 9.743610 62.62119       14.12337 52.39171       
19.07928 75.02154       21.00643 71.68253 15.02310 86.82247 13.67154 -15.13995 
20.31268 
1 1 1 15 20 1   o 60.12404 9.923720 34.98650       10.53919 35.51814       
15.18134 34.49194       14.64259 59.21843 14.19223 58.43291 13.89474 0.7855148 
19.86160 
1 1 1 15 20 4   o 41.21708 11.73858 17.05991       9.282251 14.45022       
13.39563 19.47033       12.87407 39.86830 14.36473 44.03670 14.11138 -4.168396 
20.13645 
1 1 1 15 20 7   o 30.10466 11.42304 8.302117       8.670271 -4.261426      
12.90246 18.64657       11.70766 25.89292 11.89838 40.42469 13.49026 -14.53177 
17.98774 
1 1 1 15 21 -6  o 29.42447 14.27912 -23.45115      24.06194 -6.118523      
48.64401 -29.06599      27.68636 42.41758 20.51691 30.58829 14.94832 11.82929 
25.38495 
1 1 1 15 21 -3  o 37.60752 14.00426 12.23362       12.89986 -15.14911      
38.02404 15.79511       13.71312 42.59747 19.86791 40.84206 14.55310 1.755405 
24.62776 
1 1 1 15 21 0   o 79.76521 8.353039 60.52965       12.01371 55.44936       
17.01406 65.58125       16.96594 74.37885 12.96989 81.65268 11.68598 -7.273834 
17.45795 
1 1 1 15 21 3   o 24.35952 10.56639 -0.3349986     8.723307 -6.117776      
12.52065 5.119868       12.16048 25.98569 11.85828 31.84265 13.05814 -5.856962 
17.63899 
1 1 1 15 21 6   o 48.93658 11.37092 25.92140       9.990346 12.55048       
14.92451 36.77692       13.44760 36.53888 14.65397 57.17737 13.12757 -20.63850 
19.67414 
1 1 1 15 22 -4  o 26.42278 12.89837 -28.26516      20.44841 -38.70010      
43.53416 -25.31121      23.16257 38.09916 18.64534 29.19676 14.13073 8.902403 
23.39500 
1 1 1 15 22 -1  o 65.07718 18.40674 48.41117       22.90451 42.25420       
40.94195 51.21593       27.63335 60.22017 24.22881 65.46558 20.64219 -5.245407 
31.82978 
1 1 1 15 22 2   o 20.94552 9.840604 -8.724384      9.616099 -5.370644      
11.24618 -17.84358      18.54465 24.60983 11.23358 27.90385 13.27436 -3.294020 
17.38971 
1 1 1 15 22 5   o 38.66872 15.42005 14.96534       16.42699 26.70695       
32.06593 10.78744       19.12753 46.92202 20.30587 37.38617 15.92150 9.535854 
25.80354 
1 1 1 15 23 -2  o 39.58881 17.17687 8.635800       23.06445 16.00482       
48.80882 6.517214       26.17078 49.68584 22.94365 40.23675 17.84743 9.449089 
29.06789 
1 1 1 15 23 1   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 16 1  -15 o 20.09466 10.19344 -16.55906      19.29775 -7.385650      
43.66864 -18.78526      21.51228 23.41679 12.08207 20.44921 10.41157 2.967575 
15.94921 
1 1 1 16 1  -12 o 66.67090 16.26987 50.17585       19.67812 43.38571       
33.89439 53.62823       24.16838 58.32663 22.47457 66.73076 18.91941 -8.404129 
29.37772 
1 1 1 16 1  -9  o 39.45231 14.80343 11.42456       14.46795 33.67525       
23.65734 -1.869512      18.28619 59.19018 19.14614 35.09032 15.25979 24.09986 
24.48339 
1 1 1 16 1  -6  o 182.3515 7.335718 304.8015       24.48276 330.1783       
30.43406 258.2600       41.21558 189.7235 8.764563 166.9716 13.60514 22.75198 
16.18386 
1 1 1 16 1  -3  o 411.1093 18.83902 1554.720       141.7503 1554.720       
141.7503 0.000000       0.000000 411.1093 18.83902 ?        ?        0.000000 
18.83902 
1 1 1 16 1  0   o 623.4046 14.12230 3564.413       161.1328 3622.642       
199.4480 3454.984       273.4177 628.1196 17.34918 612.4078 24.39369 15.71179 
29.93403 
1 1 1 16 1  3   o 457.1325 10.77856 1915.593       90.18022 1887.262       
157.3228 1929.458       110.0560 452.9296 18.97809 458.5963 13.11218 -5.666687 
23.06723 
1 1 1 16 1  6   o 186.4483 5.296038 318.3983       18.07249 344.4152       
24.52991 287.5097       26.72805 193.8573 6.913620 177.0647 8.247585 16.79257 
10.76201 
1 1 1 16 1  9   o 83.98439 6.428500 65.38674       9.806322 66.78053       
11.45323 61.55861       18.98117 84.69322 7.465092 79.76064 13.48305 4.932579 
15.41169 
1 1 1 16 1  12  o 113.7631 6.527705 122.5468       13.53471 114.3499       
15.18895 154.1489       29.82348 109.2015 7.647871 121.1724 13.68758 -11.97085 
15.67928 
1 1 1 16 1  15  o 19.95426 9.162965 2.809439       7.633461 3.540729       
7.928731 -6.464009      28.23448 20.48894 9.382651 22.62228 11.55378 -2.133343 
14.88368 
1 1 1 16 2  -16 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 16 2  -13 o 44.01514 17.00596 29.55689       19.44750 46.69331       
33.87841 21.13489       23.75039 46.93521 20.58180 39.32098 17.23810 7.614239 
26.84702 
1 1 1 16 2  -10 o 56.32620 15.70775 32.07124       16.80332 48.86970       
28.49669 23.11715       20.80514 68.16183 20.87732 50.32334 17.92619 17.83849 
27.51746 
1 1 1 16 2  -7  o 132.8217 9.589040 163.1193       23.15385 171.7586       
35.11075 156.4711       30.80007 135.4685 14.38089 129.4708 13.18171 5.997742 
19.50814 
1 1 1 16 2  -4  o 388.8887 10.20551 1386.838       72.63875 1350.790       
90.31178 1452.883       122.2445 383.5685 12.86451 397.3398 16.80966 -13.77130 
21.16743 
1 1 1 16 2  -1  o 816.7211 18.12900 6130.340       270.9918 6131.507       
334.2057 6128.100       463.0364 815.8865 22.38080 813.2018 31.11060 2.684692 
38.32454 
1 1 1 16 2  2   o 552.2616 11.19665 2796.024       113.1726 2749.009       
164.5362 2838.239       155.9123 547.0377 16.43372 555.9839 15.32180 -8.946167 
22.46830 
1 1 1 16 2  5   o 326.3808 6.767391 975.9497       40.42539 1032.416       
54.06057 904.3239       60.88647 335.5563 8.802515 313.9138 10.59747 21.64255 
13.77645 
1 1 1 16 2  8   o 289.5571 7.336607 771.7690       38.88103 734.6710       
45.56553 871.1207       74.56742 282.1449 8.823803 305.5857 13.33238 -23.44083 
15.98787 
1 1 1 16 2  11  o 133.0742 7.855494 167.1254       19.04786 144.7453       
23.65819 208.3668       32.11568 122.2448 10.68134 145.6801 12.15608 -23.43531 
16.18213 
1 1 1 16 2  14  o 23.46654 9.982512 5.332228       7.504010 3.214975       
7.898170 24.97054       24.05428 22.18180 9.823448 31.85360 15.14307 -9.671804 
18.05028 
1 1 1 16 2  17  o 11.24190 5.793497 14.98487       9.528592 14.98487       
9.528592 0.000000       0.000000 11.24190 5.793497 ?        ?        0.000000 
5.793497 
1 1 1 16 3  -17 o 9.786458 5.094945 -1.756632      27.27505 0.000000       
0.000000 -1.756632      27.27505 ?        ?        9.786458 5.094945 0.000000 
5.094945 
1 1 1 16 3  -14 o 37.42384 16.87796 45.76117       24.47015 11.55355       
45.47335 59.70440       29.03201 29.14916 14.86782 38.49854 17.74867 -9.349386 
23.15313 
1 1 1 16 3  -11 o 93.82121 13.10911 88.63800       21.89553 50.47319       
36.30559 110.4541       27.44924 65.55641 23.64447 103.5830 14.90831 -38.02663 
27.95208 
1 1 1 16 3  -8  o 256.5705 8.215092 607.8342       38.57692 625.5081       
47.37227 573.0414       66.46672 259.7280 9.965453 246.2511 14.81644 13.47693 
17.85602 
1 1 1 16 3  -5  o 304.5208 8.987483 850.5801       50.09143 853.4203       
62.74905 845.5906       83.16911 304.8298 11.24712 303.0033 14.99706 1.826477 
18.74592 
1 1 1 16 3  -2  o 821.2055 18.28861 6204.359       274.8787 6195.658       
339.2599 6220.985       468.9869 819.4764 22.61974 818.1124 31.32127 1.364014 
38.63515 
1 1 1 16 3  1   o 214.0049 6.417012 419.3625       25.13420 487.6649       
39.44465 372.6726       32.61229 230.6972 9.341946 201.6856 8.834826 29.01164 
12.85792 
1 1 1 16 3  4   f 417.7036 8.001730 1598.914       61.17311 1634.235       
81.05549 1552.173       93.24281 422.0789 10.49253 411.1497 12.39102 10.92917 
16.23671 
1 1 1 16 3  7   o 457.6937 8.556119 1927.247       71.67374 1932.400       
94.63724 1920.316       109.7597 457.4017 11.30462 455.2185 13.17390 2.183197 
17.35932 
1 1 1 16 3  10  o 64.94733 7.523314 39.76282       8.777314 35.24414       
9.999844 54.92794       18.31936 60.61731 9.311172 74.25766 13.99236 -13.64035 
16.80726 
1 1 1 16 3  13  o 52.43196 9.957023 30.72425       9.205647 30.97038       
10.00440 29.36486       23.51125 51.69638 10.91607 41.04324 17.56959 10.65313 
20.68456 
1 1 1 16 3  16  o 15.61188 7.914183 8.274673       11.50488 8.274673       
11.50488 0.000000       0.000000 15.61188 7.914183 ?        ?        0.000000 
7.914183 
1 1 1 16 4  -15 o 21.78392 11.08146 8.349879       23.97632 -70.57975      
49.24035 32.87960       27.45032 20.13592 10.46179 23.89025 12.12283 -3.754328 
16.01287 
1 1 1 16 4  -12 o 29.36870 13.49590 -4.565067      16.60105 7.124589       
30.02466 -9.712346      19.92352 40.50944 18.43834 30.18861 14.17724 10.32083 
23.25868 
1 1 1 16 4  -9  o 110.7022 8.631713 114.6486       17.35065 114.6486       
17.35065 0.000000       0.000000 110.7022 8.631713 ?        ?        0.000000 
8.631713 
1 1 1 16 4  -6  o 298.8445 9.139090 820.8497       49.98695 789.2443       
62.63336 876.2985       82.96029 292.6290 11.69445 307.7046 14.73085 -15.07556 
18.80846 
1 1 1 16 4  -3  o 99.93560 8.724823 92.23199       15.79823 92.88984       
20.94511 91.36381       24.06188 99.93667 11.67099 98.80301 13.67253 1.133659 
17.97638 
1 1 1 16 4  0   o 489.1756 22.92033 2208.414       205.2079 2208.414       
205.2079 0.000000       0.000000 489.1756 22.92033 ?        ?        0.000000 
22.92033 
1 1 1 16 4  3   o 426.9615 10.30416 1671.859       80.52109 1641.386       
140.8549 1686.652       98.13771 422.0770 18.23358 428.6257 12.50977 -6.548737 
22.11238 
1 1 1 16 4  6   o 354.9107 7.258280 1155.880       47.14777 1194.427       
62.91867 1106.516       71.20080 360.4200 9.538107 346.5869 11.22443 13.83313 
14.72967 
1 1 1 16 4  9   o 82.42840 6.697118 63.19511       10.01617 61.32735       
11.67848 68.39098       19.47853 80.91705 7.990002 83.98772 13.09900 -3.070663 
15.34353 
1 1 1 16 4  12  o 49.60860 12.46838 27.16416       11.30768 6.350121       
13.28607 81.86149       21.53781 32.02027 13.43403 85.17979 14.32350 -53.15952 
19.63762 
1 1 1 16 4  15  o 19.81862 9.234671 4.201021       8.183246 4.550227       
8.574727 0.6365085      27.39556 20.06952 9.385258 21.23697 10.88636 -1.167456 
14.37344 
1 1 1 16 5  -16 o 12.39369 6.448308 -34.83036      22.76631 49.23431       
54.13713 -52.89076      25.09297 13.51884 7.037545 12.22493 6.363833 1.293908 
9.488172 
1 1 1 16 5  -13 o 32.32714 14.97404 11.66773       21.02788 56.23957       
40.38354 -4.912639      24.63038 40.82345 19.46701 29.08083 14.18709 11.74262 
24.08813 
1 1 1 16 5  -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 16 5  -7  o 131.1276 8.416224 159.2800       20.09186 144.0487       
25.60359 183.6927       32.41458 124.0294 11.40676 139.8011 12.81087 -15.77168 
17.15321 
1 1 1 16 5  -4  o 311.7810 9.448514 891.9426       53.91649 888.3815       
68.62474 897.6863       87.15266 310.8974 12.06022 312.1154 15.25657 -1.218018 
19.44767 
1 1 1 16 5  -1  o 401.2491 8.950904 1475.567       65.73389 1495.126       
98.58363 1459.910       88.20358 403.5291 13.34816 398.8685 12.08226 4.660645 
18.00429 
1 1 1 16 5  2   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 16 5  5   o 369.5888 8.038603 1253.490       54.37607 1293.748       
77.08529 1213.618       76.71480 374.9828 11.23186 363.1296 11.54275 11.85321 
16.10558 
1 1 1 16 5  8   o 103.3297 5.582398 98.51299       10.51817 100.6499       
14.75601 96.30577       14.99678 104.0468 7.805644 101.6967 8.125013 2.350105 
11.26694 
1 1 1 16 5  11  o 54.39924 23.91008 23.63807       45.95463 23.63807       
45.95463 0.000000       0.000000 54.39924 23.91008 ?        ?        0.000000 
23.91008 
1 1 1 16 5  14  o 19.48296 9.006758 -0.4883642     7.552613 -2.523981      
7.933777 19.18270       24.66300 18.82217 8.872540 29.62165 14.39356 -10.79948 
16.90848 
1 1 1 16 6  -14 o 28.30659 13.80496 16.67579       23.26851 -14.73450      
47.23475 26.74047       26.73780 26.37172 13.55510 29.85089 14.60948 -3.479174 
19.92932 
1 1 1 16 6  -11 o 58.68326 17.53286 40.17025       20.27736 77.30914       
36.69661 23.84643       24.32890 74.73786 23.81140 48.04457 18.88946 26.69329 
30.39399 
1 1 1 16 6  -8  o 44.62031 12.99497 19.17364       11.25822 21.19712       
13.62379 14.81633       19.99205 47.09937 14.43686 45.41470 17.31862 1.684677 
22.54679 
1 1 1 16 6  -5  o 146.1969 8.477606 197.0715       22.58663 185.7816       
29.90300 212.0692       34.46526 141.4507 11.65425 151.0201 12.58375 -9.569397 
17.15145 
1 1 1 16 6  -2  o 332.4500 8.902201 1013.388       54.16666 1066.851       
97.48461 989.5092       65.14951 340.4165 15.64649 328.3558 10.84072 12.06070 
19.03507 
1 1 1 16 6  1   o 355.6924 9.138124 1159.943       59.48946 1209.904       
105.2307 1136.477       72.11990 362.5938 15.85674 351.9119 11.19729 10.68188 
19.41173 
1 1 1 16 6  4   o 307.5352 8.235534 867.7848       46.35484 824.3876       
79.44601 890.1852       57.07807 298.9189 14.52146 311.2828 10.01857 -12.36395 
17.64212 
1 1 1 16 6  7   o 170.3490 6.612001 267.1323       20.61489 250.5465       
35.89165 275.2975       25.18311 163.4326 12.08472 172.7029 7.967120 -9.270233 
14.47465 
1 1 1 16 6  10  o 14.45190 7.015652 -9.724837      5.821974 -7.144979      
6.379927 -22.56918      14.23553 16.69205 7.895243 22.56143 10.95653 -5.869379 
13.50483 
1 1 1 16 6  13  o 38.25133 11.72067 19.02668       8.980504 15.48588       
9.706929 40.06263       23.65986 34.07328 12.23317 42.19199 17.82602 -8.118710 
21.61984 
1 1 1 16 6  16  o 12.18473 6.292916 -1.696587      12.42645 8.108084       
13.40928 -61.32167      33.06766 12.83340 6.624436 11.89759 6.196267 0.9358110 
9.070660 
1 1 1 16 7  -15 o 18.71402 9.639096 31.41959       25.80602 76.45367       
53.06826 17.47241       29.53299 18.27402 9.511084 17.85787 9.247348 0.4161510 
13.26552 
1 1 1 16 7  -12 o 22.27367 11.21064 -44.58231      20.76453 0.000000       
0.000000 -44.58231      20.76453 ?        ?        22.27367 11.21064 0.000000 
11.21064 
1 1 1 16 7  -9  o 95.90928 9.887475 87.39515       17.10731 89.67439       
21.12034 83.04702       29.17142 96.24021 12.26959 89.67144 18.39153 6.568771 
22.10862 
1 1 1 16 7  -6  f 28.80950 13.67312 -23.21875      19.45258 -23.21875      
19.45258 0.000000       0.000000 28.80950 13.67312 ?        ?        0.000000 
13.67312 
1 1 1 16 7  -3  o 241.6302 7.737556 535.5829       34.21869 561.2882       
63.36153 524.9988       40.65765 246.2776 14.11586 239.1038 9.290680 7.173859 
16.89894 
1 1 1 16 7  0   o 224.6374 7.364421 462.4756       30.27813 543.5906       
56.02899 429.0160       35.98510 242.8644 12.64867 216.2744 9.090946 26.59001 
15.57672 
1 1 1 16 7  3   o 167.0739 5.727255 255.7815       17.51313 271.0999       
24.94382 240.8892       24.59448 171.9002 7.928262 161.8051 8.333250 10.09515 
11.50219 
1 1 1 16 7  6   o 151.2137 6.426938 210.2121       17.78704 218.0486       
30.23480 206.0645       21.99611 152.9855 10.86885 149.3025 8.079590 3.682999 
13.54296 
1 1 1 16 7  9   o 88.87471 5.902948 73.32456       9.547250 71.38162       
13.28992 75.39658       13.72425 87.03840 8.449077 89.46345 8.483157 -2.425049 
11.97292 
1 1 1 16 7  12  o 18.16015 8.818122 -12.02627      9.213931 -18.83452      
10.79456 6.249747       17.68593 18.10607 8.943270 32.20916 14.45271 -14.10309 
16.99596 
1 1 1 16 7  15  o 22.85782 10.42273 19.80874       9.648771 22.21444       
10.17223 -1.777579      30.47086 23.38389 10.67778 17.19941 8.920112 6.184484 
13.91342 
1 1 1 16 8  -13 o 73.36674 21.49847 120.9142       30.72896 113.8461       
56.23352 123.9234       36.69173 41.71308 20.56762 61.22030 23.43452 -19.50722 
31.18019 
1 1 1 16 8  -10 o 46.89613 8.356466 21.48657       6.909492 18.62320       
7.249334 49.89619       22.83453 43.25841 9.422959 66.46104 18.22593 -23.20264 
20.51772 
1 1 1 16 8  -7  o 103.3765 10.38270 100.3899       19.37901 104.7662       
25.98063 94.90145       29.09518 104.5902 13.91772 98.50408 16.73720 6.086151 
21.76779 
1 1 1 16 8  -4  o 213.8862 7.675136 420.4572       30.04535 382.7961       
57.06081 434.9045       35.34147 202.1715 15.53986 217.3706 8.883321 -15.19913 
17.89974 
1 1 1 16 8  -1  o 254.2658 7.802114 593.0947       36.30852 669.9448       
67.08580 561.2574       43.17931 269.2156 13.65989 247.1963 9.543890 22.01936 
16.66368 
1 1 1 16 8  2   o 228.5301 6.326092 478.8014       26.45985 486.3325       
37.75095 471.5289       37.09737 230.1097 8.963641 226.5822 8.945590 3.527557 
12.66375 
1 1 1 16 8  5   o 223.3109 6.190724 458.0524       25.30229 473.4079       
35.96223 442.9996       35.60611 226.6187 8.670467 219.1816 8.875894 7.437103 
12.40800 
1 1 1 16 8  8   o 36.16019 12.03724 11.79045       9.323551 13.63485       
12.21107 9.212007       14.43790 39.57177 13.76351 37.66752 14.62497 1.904255 
20.08292 
1 1 1 16 8  11  f 36.05310 12.94630 13.57016       10.87211 13.68793       
13.30642 13.33365       18.85696 36.83413 14.10944 38.55357 16.07675 -1.719444 
21.39014 
1 1 1 16 8  14  o 13.22742 6.620250 -12.34557      6.753563 -11.79619      
7.040152 -18.68423      23.91359 13.70735 6.845214 21.00731 10.72103 -7.299959 
12.71996 
1 1 1 16 9  -14 o 21.07726 10.73042 1.082511       22.81296 -10.69030      
50.36700 4.121058       25.58815 21.45823 11.13710 21.47294 10.96940 
-0.1471519E-01 15.63211 
1 1 1 16 9  -11 o 25.42285 12.41155 -23.01082      18.94799 13.24521       
34.73105 -38.37505      22.60910 41.69843 19.28993 25.28744 12.56933 16.41099 
23.02367 
1 1 1 16 9  -8  o 40.33641 14.83440 13.11617       14.39119 19.65923       
19.51847 5.322104       21.30282 47.75461 17.31931 40.70267 17.03997 7.051937 
24.29648 
1 1 1 16 9  -5  o 179.3497 7.529866 296.1391       24.71704 394.2309       
50.35737 265.0069       28.36950 205.1606 13.48613 169.1681 9.197289 35.99254 
16.32378 
1 1 1 16 9  -2  o 152.8301 7.206908 214.4445       20.15887 235.3189       
39.69577 207.1902       23.40096 158.8315 13.79216 149.8809 8.566137 8.950638 
16.23584 
1 1 1 16 9  1   o 130.1845 8.841866 156.4917       20.94254 161.7080       
30.94790 152.0851       28.44464 131.6773 13.01160 127.7908 12.31407 3.886475 
17.91474 
1 1 1 16 9  4   o 148.1090 5.713270 201.3321       15.48726 196.3140       
21.89265 206.3591       21.91196 145.7935 8.238214 149.5208 8.036511 -3.727219 
11.50885 
1 1 1 16 9  7   o 66.08958 6.885533 40.72745       8.206444 38.09095       
11.57445 43.39258       11.63714 63.14464 10.37558 67.65976 9.672685 -4.515118 
14.18497 
1 1 1 16 9  10  o 30.33220 12.14103 6.021198       10.22284 -6.558439      
12.85040 27.70565       16.87163 25.82545 11.86996 49.94487 16.17014 -24.11942 
20.05915 
1 1 1 16 9  13  o 20.05317 9.292319 -1.554673      8.109365 -0.2174757     
8.670196 -10.89921      22.91976 21.26250 9.764329 25.81332 12.80069 -4.550814 
16.09969 
1 1 1 16 10 -12 o 36.56273 16.61410 16.85769       24.24792 20.71197       
46.68329 15.43365       28.37597 38.57267 18.96478 36.54305 17.08387 2.029617 
25.52492 
1 1 1 16 10 -9  o 24.87408 8.541290 5.439843       4.695379 6.647660       
4.812496 -18.47354      21.41363 26.73223 8.634212 30.78537 14.53156 -4.053137 
16.90313 
1 1 1 16 10 -6  o 62.69500 11.19825 37.68113       12.37816 80.18666       
30.16429 29.07409       13.57367 89.74389 18.95862 54.57317 13.63013 35.17072 
23.34973 
1 1 1 16 10 -3  o 238.1093 12.72966 527.5081       55.27459 0.000000       
0.000000 527.5081       55.27459 ?        ?        238.1093 12.72966 0.000000 
12.72966 
1 1 1 16 10 0   o 171.7619 7.095988 270.9373       22.30736 314.2146       
42.22684 254.1844       26.27258 183.8515 12.62564 165.9986 8.677625 17.85286 
15.32018 
1 1 1 16 10 3   o 194.3967 6.105442 346.9350       21.72273 378.5251       
31.12776 316.9454       30.32898 202.7667 8.387698 185.4665 8.934782 17.30020 
12.25495 
1 1 1 16 10 6   o 92.18088 5.995548 78.49908       10.06028 86.93832       
14.33867 70.31683       14.11866 96.65636 8.182135 86.68451 9.031672 9.971855 
12.18681 
1 1 1 16 10 9   o 75.55436 6.555209 53.74253       8.974884 49.89529       
12.69446 57.58728       12.69035 71.48869 9.973820 77.24389 9.154516 -5.755203 
13.53818 
1 1 1 16 10 12  o 33.18850 13.56112 12.70167       13.05634 12.70167       
13.05634 0.000000       0.000000 33.18850 13.56112 ?        ?        0.000000 
13.56112 
1 1 1 16 11 -13 o 25.62930 12.82854 8.582789       25.38754 -6.131416      
53.80111 12.79771       28.79503 25.58664 13.21010 26.20136 13.18929 
-0.6147232     18.66719 
1 1 1 16 11 -10 o 24.99305 12.21181 -25.61539      18.45306 -1.443084      
33.18150 -36.43865      22.20322 39.67404 18.52293 25.91985 12.80720 13.75419 
22.51940 
1 1 1 16 11 -7  o 165.1891 8.045791 253.6640       24.32531 223.9083       
51.96672 262.0132       27.52733 148.7083 19.56854 167.3231 9.022101 -18.61482 
21.54822 
1 1 1 16 11 -4  o 132.7293 7.659284 162.7652       18.52739 182.6754       
39.23670 157.0519       21.01817 138.6316 15.74318 130.1577 8.875973 8.473953 
18.07293 
1 1 1 16 11 -1  o 67.92538 9.483799 43.32903       11.46865 56.05130       
25.22217 40.01300       12.87684 75.78120 18.37490 64.89438 11.24929 10.88683 
21.54492 
1 1 1 16 11 2   o 245.7167 9.720347 556.9085       43.71442 587.1036       
64.30863 530.9713       59.60233 250.8379 14.06445 238.6255 13.70453 12.21234 
19.63728 
1 1 1 16 11 5   o 103.3822 6.083088 98.61942       11.45935 113.1616       
16.38916 84.70970       16.02879 110.4228 8.167356 95.22945 9.315778 15.19337 
12.38908 
1 1 1 16 11 8   f 61.71430 10.08947 37.00947       11.00237 34.19688       
17.07819 39.00505       14.38543 57.49901 15.75959 62.31658 13.03190 -4.817570 
20.44982 
1 1 1 16 11 11  o 20.93013 9.368361 -1.283875      7.382325 3.478539       
11.68856 -4.444299      9.521819 28.28126 12.24931 21.89896 10.11990 6.382299 
15.88893 
1 1 1 16 11 14  f 16.97021 8.336991 1.869718       8.965437 2.194279       
9.525602 -0.6489035     26.53537 17.16767 8.464960 18.00865 9.296843 
-0.8409824     12.57326 
1 1 1 16 12 -11 o 21.20065 9.055054 1.354090       6.219729 0.9641396      
7.202713 2.497426       12.33328 22.12825 9.599964 27.95599 12.33323 -5.827736 
15.62907 
1 1 1 16 12 -8  o 50.80590 16.01491 27.02031       16.63401 0.000000       
0.000000 27.02031       16.63401 ?        ?        50.80590 16.01491 0.000000 
16.01491 
1 1 1 16 12 -5  o 22.44520 10.20078 -5.382849      9.145678 -32.68900      
25.51632 -1.357783      9.796575 32.15932 15.37378 25.74344 11.18213 6.415882 
19.01035 
1 1 1 16 12 -2  o 129.6681 7.693868 155.2599       18.17772 187.9462       
37.63298 145.3129       20.76016 141.1407 14.78786 125.1975 9.122737 15.94325 
17.37542 
1 1 1 16 12 1   f 95.09579 6.441209 83.43652       11.14470 89.31120       
15.97652 77.86850       15.55394 98.03550 9.004758 91.41207 9.432240 6.623428 
13.04043 
1 1 1 16 12 4   o 186.7116 6.091315 320.4955       20.81569 321.5799       
29.74315 319.4545       29.14171 186.5798 8.709917 185.9917 8.560776 0.5880737 
12.21268 
1 1 1 16 12 7   o 32.34591 10.19749 9.803586       6.744069 17.28708       
9.819719 3.122430       9.278394 42.00070 12.10894 27.95769 11.42881 14.04301 
16.65065 
1 1 1 16 12 10  o 30.89204 10.06723 9.649758       6.534277 -2.522322      
9.813953 19.34275       8.757711 23.67245 10.68125 42.43834 11.13556 -18.76590 
15.43016 
1 1 1 16 12 13  o 25.34660 11.11492 12.36826       9.880368 9.455343       
10.65791 30.17498       26.35118 23.61040 10.83640 25.85965 12.96222 -2.249250 
16.89517 
1 1 1 16 13 -12 o 30.97547 13.35263 16.65209       13.75684 92.61024       
54.26094 11.43426       14.22150 34.33116 17.37973 28.35643 12.82051 5.974730 
21.59677 
1 1 1 16 13 -9  o 38.70818 10.06616 15.41142       7.198356 15.69822       
8.573092 14.72599       13.25334 38.80360 11.35108 38.65112 14.23267 0.1524773 
18.20484 
1 1 1 16 13 -6  o 39.49765 13.13982 14.36271       11.11045 7.768340       
30.97729 15.33625       11.90235 48.11752 20.36705 40.76950 13.60181 7.348019 
24.49134 
1 1 1 16 13 -3  o 119.4924 8.075195 132.3196       17.55680 151.0594       
38.57290 127.4228       19.71766 125.1039 17.31004 117.0140 9.283027 8.089905 
19.64210 
1 1 1 16 13 0   o 213.5119 8.553148 420.2373       33.42385 416.6373       
46.69507 424.0198       47.86352 211.4924 12.11376 213.3016 12.31268 -1.809250 
17.27267 
1 1 1 16 13 3   o 144.8910 5.966585 192.9733       15.82252 194.8961       
22.55763 191.1110       22.19952 145.0296 8.535863 143.6207 8.483006 1.408981 
12.03421 
1 1 1 16 13 6   o 69.02673 7.329967 44.70611       9.118659 48.73548       
13.07378 40.88900       12.72476 71.29132 10.31993 64.95428 11.10255 6.337044 
15.15808 
1 1 1 16 13 9   o 41.93394 9.885997 18.02344       7.463682 3.359293       
10.90713 30.93686       10.23535 28.79737 12.13159 54.90931 10.56828 -26.11194 
16.08925 
1 1 1 16 13 12  o 30.97578 10.62921 13.07538       7.270928 20.61305       
10.71931 6.651984       9.895337 35.54258 12.84335 25.25031 11.09676 10.29228 
16.97320 
1 1 1 16 14 -10 o 69.87857 8.211390 49.08625       10.30171 58.99512       
13.39851 34.75855       16.11138 75.14994 9.988824 52.49559 15.61570 22.65435 
18.53717 
1 1 1 16 14 -7  o 36.90926 13.39808 12.06457       11.68455 -18.34595      
33.93505 16.15488       12.44557 39.84363 18.64454 40.82336 13.90752 
-0.9797249     23.26022 
1 1 1 16 14 -4  o 133.1808 8.109907 164.9564       19.67397 194.5225       
44.23569 157.6660       21.96606 140.7930 17.54742 129.8643 9.303385 10.92871 
19.86115 
1 1 1 16 14 -1  o 226.3719 7.986332 472.7046       33.08860 519.2611       
64.18732 455.8550       38.61479 234.4583 15.03735 221.9333 9.506545 12.52492 
17.79034 
1 1 1 16 14 2   o 139.3112 6.109860 178.5084       15.57850 181.6039       
22.33710 175.5768       21.73777 139.8725 8.769768 137.5435 8.679600 2.329041 
12.33873 
1 1 1 16 14 5   o 95.86117 6.535210 85.39214       11.39758 78.78043       
16.31656 91.69246       15.92770 91.14087 9.942845 98.72469 8.910982 -7.583824 
13.35162 
1 1 1 16 14 8   o 23.76185 9.829884 2.176657       6.969708 -4.441672      
10.22326 7.924030       9.526861 23.74800 10.78983 31.45591 11.96486 -7.707909 
16.11144 
1 1 1 16 14 11  o 28.62314 10.32924 9.273907       6.930058 8.015545       
10.61555 10.20848       9.148447 28.53579 11.99204 29.80906 11.62276 -1.273268 
16.70023 
1 1 1 16 15 -11 o 23.42036 11.25820 -4.946076      14.10885 0.000000       
0.000000 -4.946076      14.10885 ?        ?        23.42036 11.25820 0.000000 
11.25820 
1 1 1 16 15 -8  o 34.52885 13.73614 8.716511       13.00637 31.35824       
39.44083 5.953842       13.77703 54.50663 23.02151 33.28201 13.79852 21.22462 
26.84006 
1 1 1 16 15 -5  o 81.72389 10.29444 64.22240       15.05620 98.49163       
38.26791 57.94608       16.37701 94.32319 22.48481 76.90058 12.03007 17.42261 
25.50077 
1 1 1 16 15 -2  f 105.4406 8.534359 103.7046       16.32850 154.6021       
38.16632 92.30145       18.06526 125.8229 17.00941 99.04833 10.10686 26.77460 
19.78557 
1 1 1 16 15 1   f 112.3268 6.458431 116.6214       13.22168 127.1760       
18.97498 106.6608       18.43335 116.8015 8.944118 106.7700 9.533201 10.03146 
13.07208 
1 1 1 16 15 4   o 38.85138 10.76147 14.67009       7.915028 15.92482       
11.40688 13.50502       10.99174 41.14657 13.29326 38.64138 13.07045 2.505184 
18.64263 
1 1 1 16 15 7   o 67.68020 7.849066 43.88125       9.542225 47.83745       
13.95238 40.40464       13.07938 69.08974 11.43372 63.23933 11.73231 5.850414 
16.38222 
1 1 1 16 15 10  o 42.34346 10.55635 20.05832       8.152503 15.90716       
11.85515 23.78262       11.22907 36.55275 13.46084 44.14227 13.01327 -7.589520 
18.72270 
1 1 1 16 16 -9  o 29.84266 10.98997 8.514787       7.902378 12.87476       
9.730231 0.6702797E-01  13.54416 34.80341 12.27401 28.35614 12.69106 6.447269 
17.65543 
1 1 1 16 16 -6  o 19.40648 9.418000 -16.65584      10.47064 -15.02849      
33.48328 -16.83222      11.02349 40.62893 18.84623 20.10568 9.735046 20.52325 
21.21206 
1 1 1 16 16 -3  o 50.02220 12.94847 24.86791       11.94694 -1.873178      
31.51880 29.35446       12.91031 44.83046 19.75006 54.28809 13.13571 -9.457626 
23.71944 
1 1 1 16 16 0   o 73.24969 7.953450 50.33916       10.49143 55.73886       
14.83246 44.93264       14.84180 76.34309 10.92705 67.97854 12.38539 8.364548 
16.51661 
1 1 1 16 16 3   o 46.48239 12.42971 21.35857       10.77940 11.05184       
14.22184 35.27354       16.52481 38.55177 14.62955 59.07524 15.19660 -20.52348 
21.09408 
1 1 1 16 16 6   o 18.57280 8.648433 -6.084188      7.158300 -24.32899      
10.60743 9.172723       9.700047 17.48926 8.678842 33.17349 12.18212 -15.68423 
14.95748 
1 1 1 16 16 9   o 16.09116 7.897789 -14.14735      7.986977 5.148194       
16.17024 -20.37392      9.185699 32.63383 14.26714 16.04259 7.980200 16.59124 
16.34732 
1 1 1 16 17 -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 16 17 -7  o 48.28433 14.16109 24.98683       13.32775 -29.27456      
41.25275 31.31056       14.08297 40.23635 19.31770 53.94935 14.10407 -13.71300 
23.91858 
1 1 1 16 17 -4  o 80.78219 10.41844 63.01361       15.04478 94.44508       
39.85530 57.79053       16.24679 90.83958 23.71648 76.68639 11.96624 14.15319 
26.56431 
1 1 1 16 17 -1  o 53.84853 10.05104 28.11325       9.541552 15.94216       
13.32740 40.91173       13.66658 41.88230 14.38952 64.62083 11.99691 -22.73853 
18.73457 
1 1 1 16 17 2   o 62.08250 14.65254 38.93981       16.38119 51.36811       
26.80191 31.52857       20.69690 69.64599 19.98355 55.96709 17.88778 13.67890 
26.82005 
1 1 1 16 17 5   o 42.87846 10.99739 18.33247       8.672137 7.368454       
12.57641 28.27170       11.97425 34.13738 13.53026 52.87611 12.55956 -18.73873 
18.46106 
1 1 1 16 17 8   o 43.85118 10.80772 20.37985       8.618407 24.87183       
12.79355 16.64766       11.66150 46.81337 13.91292 39.27464 13.46190 7.538734 
19.35955 
1 1 1 16 18 -8  o 40.58286 14.65814 19.73596       13.96040 32.86318       
48.86760 18.56942       14.56749 46.49112 21.94727 39.67823 14.86092 6.812885 
26.50527 
1 1 1 16 18 -5  o 29.07939 12.38508 1.467046       11.57610 -25.27614      
37.29494 4.318294       12.17758 40.60995 19.17162 31.52188 13.01292 9.088066 
23.17082 
1 1 1 16 18 -2  o 68.94319 11.36829 46.32536       13.84475 10.80661       
34.32568 53.22614       15.13001 50.54636 21.41981 73.93377 11.55974 -23.38741 
24.34000 
1 1 1 16 18 1   o 47.88433 10.83702 22.54873       9.276053 23.78037       
13.19755 21.34622       13.04050 48.84647 14.02498 46.54722 14.09506 2.299255 
19.88393 
1 1 1 16 18 4   o 56.37006 9.740028 30.91845       9.685437 21.13282       
13.91092 40.12519       13.49318 46.12598 14.65682 63.53980 12.04352 -17.41383 
18.97020 
1 1 1 16 18 7   o 33.42970 11.50665 11.02932       8.524077 20.41401       
12.40068 2.623061       11.73646 43.21713 13.84959 28.97975 12.40968 14.23739 
18.59601 
1 1 1 16 19 -6  o 38.24811 14.45433 13.91229       13.84698 140.6059       
52.31240 4.366700       14.35915 92.24891 28.29180 32.36589 13.78949 59.88302 
31.47342 
1 1 1 16 19 -3  o 43.40488 13.85263 18.51054       12.41587 53.31913       
36.91291 14.07010       13.18403 68.76741 23.92925 39.79462 14.26003 28.97279 
27.85602 
1 1 1 16 19 0   o 57.03850 9.991141 31.55176       10.05007 43.50916       
14.55109 20.64471       13.89732 66.35811 12.43799 45.99379 14.65335 20.36432 
19.22041 
1 1 1 16 19 3   o 37.71955 11.90845 13.72408       9.194478 12.59080       
13.20245 14.79136       12.81225 38.60913 14.20711 40.21507 14.09196 -1.605934 
20.01063 
1 1 1 16 19 6   o 77.21182 10.85785 60.74236       14.91995 57.65794       
19.47423 65.12570       23.21536 71.77313 15.29278 74.43416 17.35980 -2.661026 
23.13508 
1 1 1 16 20 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 16 20 -4  o 24.48554 11.23990 -6.260677      11.47279 42.65166       
39.23915 -10.83290      11.99704 59.48397 23.79463 23.22852 10.93771 36.25545 
26.18812 
1 1 1 16 20 -1  o 84.49324 8.929433 68.19918       13.59954 80.41735       
17.86803 51.37567       20.96679 90.90947 10.95988 69.73241 16.65678 21.17706 
19.93909 
1 1 1 16 20 2   o 49.62365 11.36301 24.72197       10.09798 19.03432       
14.55019 30.00691       14.02564 44.16681 15.03758 53.87398 14.07096 -9.707169 
20.59419 
1 1 1 16 20 5   o 46.85441 11.27620 22.98547       9.553015 15.73318       
13.97740 29.34278       13.08657 39.68987 14.61611 51.78758 13.62356 -12.09771 
19.98080 
1 1 1 16 21 -5  o 43.82100 18.30074 20.83326       24.48719 -13.03462      
46.65818 33.70788       28.76742 41.34840 20.02248 49.90845 20.22865 -8.560047 
28.46222 
1 1 1 16 21 -2  o 38.75289 16.45791 7.182848       20.33530 47.63903       
38.00278 -9.048676      24.07147 61.77695 23.79950 35.12680 16.18233 26.65015 
28.77992 
1 1 1 16 21 1   o 26.91559 11.11858 2.983074       8.898533 5.092620       
12.67925 0.9354766      12.49170 32.17610 13.28025 29.46053 12.71165 2.715572 
18.38344 
1 1 1 16 21 4   o 30.69873 11.65859 7.938049       9.036478 5.338926       
13.08248 10.30961       12.49666 31.83961 13.34305 34.80759 13.58071 -2.967987 
19.03871 
1 1 1 16 22 -3  o 29.56909 14.30732 -24.67019      23.70763 0.000000       
0.000000 -24.67019      23.70763 ?        ?        29.56909 14.30732 0.000000 
14.30732 
1 1 1 16 22 0   o 23.58618 11.54404 -26.93665      16.70105 -6.263184      
33.17165 -33.95650      19.32969 40.51691 18.78155 24.59417 12.11349 15.92273 
22.34912 
1 1 1 16 22 3   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 1  -17 o 9.723771 5.063828 -15.48102      21.42593 -4.511697      
52.85130 -17.63839      23.43836 ?        ?        9.736795 5.070384 0.000000 
5.070384 
1 1 1 17 1  -14 o 27.03239 13.02170 6.285565       19.11121 -49.45744      
38.14979 24.96110       22.08175 24.69935 12.67399 31.97657 14.98758 -7.277225 
19.62798 
1 1 1 17 1  -11 o 51.34307 16.46136 27.52876       17.51718 48.34550       
30.05813 16.82271       21.55610 64.96373 21.61252 45.33566 17.79448 19.62807 
27.99544 
1 1 1 17 1  -8  o 227.2752 7.719903 476.2867       32.11237 475.9498       
39.19997 476.9740       55.99200 226.7707 9.444750 225.2603 13.64540 1.510315 
16.59519 
1 1 1 17 1  -5  o 34.77837 12.43225 9.422827       10.01512 19.72959       
12.69274 -7.579587      16.30232 46.13638 13.89135 30.98708 13.89209 15.14931 
19.64585 
1 1 1 17 1  -2  o 912.9574 19.97665 7674.742       333.7964 7778.270       
410.7200 7473.333       572.8757 917.6862 24.45363 895.2253 34.96388 22.46088 
42.66676 
1 1 1 17 1  1   o 300.1186 7.331122 824.8913       40.26908 827.8441       
60.12692 822.4895       54.22712 300.5145 10.93189 299.5873 9.889735 0.9271851 
14.74154 
1 1 1 17 1  4   o 491.6453 10.27889 2216.961       92.49245 2117.005       
134.9906 2305.412       126.9844 479.7684 15.37317 500.8985 13.85136 -21.13004 
20.69286 
1 1 1 17 1  7   o 392.5645 7.698051 1415.924       55.30956 1449.096       
73.11325 1371.540       84.57072 396.5721 10.07315 385.2651 11.99367 11.30707 
15.66258 
1 1 1 17 1  10  o 71.11732 7.035282 47.40566       9.037156 45.04805       
10.36489 54.88009       18.45515 68.96529 8.384016 74.21928 14.10160 -5.253990 
16.40570 
1 1 1 17 1  13  o 24.05163 9.850068 4.280314       6.907888 5.096702       
7.413134 -1.103763      19.03747 25.17725 10.24513 29.44611 13.83811 -4.268866 
17.21790 
1 1 1 17 1  16  o 16.54554 8.166506 9.320242       8.944110 2.899756       
9.273904 94.80704       33.83983 14.98123 7.533957 17.25245 8.958098 -2.271225 
11.70504 
1 1 1 17 2  -15 o 19.94189 10.14940 -10.22432      20.29619 -17.59715      
45.62308 -8.405168      22.66219 21.53897 11.16392 20.48528 10.45299 1.053694 
15.29373 
1 1 1 17 2  -12 o 63.06902 17.11393 48.95185       20.25841 18.81583       
35.52163 63.47871       24.66242 45.98547 20.56898 70.19745 18.81363 -24.21198 
27.87536 
1 1 1 17 2  -9  o 97.01607 7.894897 87.84985       13.89681 89.05211       
16.46901 84.87721       25.89630 97.30167 9.363418 92.72504 15.82730 4.576630 
18.38959 
1 1 1 17 2  -6  o 80.97678 8.848034 60.94165       12.90001 62.34364       
16.00581 58.34291       21.79153 81.57852 11.00046 78.01192 15.80384 3.566597 
19.25542 
1 1 1 17 2  -3  o 367.5308 9.877667 1238.494       66.44411 1244.460       
83.21969 1228.004       110.3534 368.2176 12.34847 365.3482 16.50328 2.869415 
20.61172 
1 1 1 17 2  0   o 316.0798 11.61668 916.1683       67.20279 739.7388       
105.4015 1037.018       87.23364 282.6692 20.51292 336.1099 14.18059 -53.44067 
24.93731 
1 1 1 17 2  3   o 261.1119 7.038305 624.5288       33.63592 534.4788       
51.12754 693.2437       44.66206 241.3559 11.57414 275.0234 8.872801 -33.66757 
14.58380 
1 1 1 17 2  6   o 549.1986 10.02187 2773.477       100.7364 2761.305       
132.1699 2790.349       155.6082 547.0289 13.20121 549.0432 15.48523 -2.014282 
20.34857 
1 1 1 17 2  9   o 231.4684 8.000187 497.1146       33.89224 529.9012       
43.35576 445.5968       54.34718 238.0892 9.949443 215.8387 13.83026 22.25044 
17.03724 
1 1 1 17 2  12  o 51.97613 9.313262 27.49364       8.534190 24.68738       
9.447606 39.93736       19.89452 48.31226 10.93891 56.43891 17.47014 -8.126648 
20.61226 
1 1 1 17 2  15  o 24.07365 10.42380 11.01086       8.459246 6.070016       
8.850700 63.18890       28.76211 21.11044 9.755948 27.53699 13.76412 -6.426552 
16.87097 
1 1 1 17 3  -16 o 13.66153 7.100083 2.780199       23.43536 56.50306       
53.92329 -9.730044      26.02134 13.97233 7.274557 13.40324 6.972786 0.5690937 
10.07665 
1 1 1 17 3  -13 o 44.22438 17.62752 38.93353       21.45795 -7.930061      
37.73328 61.33232       26.08670 31.85811 15.89963 51.89697 19.78488 -20.03886 
25.38188 
1 1 1 17 3  -10 o 36.94932 14.83584 7.846942       15.31673 -14.41032      
26.95837 18.45668       18.61274 37.21325 17.13673 45.91602 16.87287 -8.702766 
24.04914 
1 1 1 17 3  -7  o 228.1608 9.968800 481.3893       41.62865 481.3922       
61.76171 481.3868       56.35296 226.2206 15.00203 226.7502 13.64227 
-0.5296326     20.27739 
1 1 1 17 3  -4  o 129.9952 7.903718 155.4783       18.71549 145.4299       
23.93506 171.2886       30.02312 125.4351 10.52298 135.9963 12.19146 -10.56120 
16.10481 
1 1 1 17 3  -1  o 349.2317 8.395093 1117.495       53.65962 987.8431       
79.72604 1224.866       72.55253 328.0424 13.27889 365.4724 10.84650 -37.42996 
17.14571 
1 1 1 17 3  2   o 803.7309 22.06597 5966.593       324.5951 6062.029       
474.6792 5882.770       444.8637 805.9536 32.17968 794.6940 30.58572 11.25964 
44.39615 
1 1 1 17 3  5   o 160.3867 5.318392 235.6582       15.61195 252.7923       
21.41838 216.2354       22.80395 166.0476 7.047672 153.3081 8.156459 12.73947 
10.77950 
1 1 1 17 3  8   f 160.3925 7.937137 237.8794       23.30003 244.3763       
31.89313 230.4427       34.12212 161.5027 10.85271 156.4011 12.01207 5.101624 
16.18861 
1 1 1 17 3  11  o 35.99107 11.85004 12.61263       9.044901 11.42732       
10.80449 15.38902       16.53594 35.62339 12.89094 41.52249 15.77061 -5.899101 
20.36881 
1 1 1 17 3  14  f 25.73659 10.56877 8.273071       7.979679 9.622293       
8.502271 -1.701238      23.11716 26.85632 10.95509 25.90282 12.84688 0.9534931 
16.88361 
1 1 1 17 4  -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 4  -11 o 42.50399 16.01523 17.24477       16.96797 27.13747       
30.60751 12.85550       20.38762 51.56728 20.87796 41.37080 16.93001 10.19648 
26.87963 
1 1 1 17 4  -8  o 70.00230 9.640147 46.38026       12.02345 47.09082       
14.27160 44.64264       22.31787 70.07044 11.52941 66.82301 17.89187 3.247429 
21.28489 
1 1 1 17 4  -5  o 43.65130 13.27048 17.66515       11.54269 11.53193       
15.02261 26.50444       18.03474 40.49720 15.10627 53.57437 16.64180 -13.07718 
22.47551 
1 1 1 17 4  -2  o 223.1625 6.856223 456.2191       28.00365 415.2004       
43.49001 485.2724       36.60123 212.4137 11.22648 230.0859 8.691550 -17.67224 
14.19778 
1 1 1 17 4  1   o 284.0034 7.311638 738.9142       38.00552 786.5295       
58.50185 704.1442       49.99172 292.8172 10.91603 277.1189 9.856518 15.69830 
14.70750 
1 1 1 17 4  4   o 323.9428 8.967197 962.9233       53.16593 986.8372       
68.22458 925.9450       84.83772 327.6705 11.37614 316.9509 14.62475 10.71964 
18.52836 
1 1 1 17 4  7   f 162.0469 7.419322 241.9744       22.00459 239.1263       
28.56688 246.1299       34.50610 160.3963 9.777747 162.2031 11.70184 -1.806763 
15.24918 
1 1 1 17 4  10  f 79.52171 12.28333 62.37445       17.30159 62.37445       
17.30159 0.000000       0.000000 79.52171 12.28333 ?        ?        0.000000 
12.28333 
1 1 1 17 4  13  o 40.30752 14.46620 25.18245       13.57299 25.18245       
13.57299 0.000000       0.000000 40.30752 14.46620 ?        ?        0.000000 
14.46620 
1 1 1 17 4  16  o 12.19982 6.235612 -1.507795      8.370230 -4.017431      
8.673646 32.49211       31.92532 11.91980 6.111287 13.30768 6.928967 -1.387889 
9.238962 
1 1 1 17 5  -15 o 18.03199 9.279105 2.022272       23.05349 -26.81199      
49.30178 10.09111       26.08037 17.85394 9.291211 18.49940 9.536136 
-0.6454678     13.31407 
1 1 1 17 5  -12 o 53.34319 18.31693 44.22663       21.59379 41.61520       
40.26166 45.28118       25.58494 45.90916 21.06747 51.33203 19.58792 -5.422867 
28.76674 
1 1 1 17 5  -9  o 72.56927 9.429070 50.10587       12.22771 44.35390       
14.31335 65.64230       23.52384 67.40949 12.04338 80.55328 16.51039 -13.14379 
20.43614 
1 1 1 17 5  -6  o 99.73260 9.134709 92.53609       16.48878 73.85413       
21.32659 120.3001       25.99868 88.03052 13.68088 113.0430 12.79113 -25.01253 
18.72911 
1 1 1 17 5  -3  o 334.9736 11.34312 1031.134       69.54272 928.9969       
99.66399 1128.050       97.08330 316.6263 17.26337 349.7883 15.16460 -33.16196 
22.97801 
1 1 1 17 5  0   o 253.3324 7.159354 588.0021       33.19502 535.7148       
51.41777 625.3695       43.46716 241.5703 11.62951 261.1624 9.093734 -19.59207 
14.76284 
1 1 1 17 5  3   o 256.9785 7.071129 605.3107       33.25783 574.4865       
51.86368 626.8381       43.34239 250.0314 11.33340 261.3719 9.060361 -11.34052 
14.50986 
1 1 1 17 5  6   o 157.8778 21.80168 242.7695       61.31604 242.7695       
61.31604 0.000000       0.000000 157.8778 21.80168 ?        ?        0.000000 
21.80168 
1 1 1 17 5  9   o 22.44443 9.714020 -0.7090812     7.339890 -6.212573      
10.45049 4.648733       10.31125 23.76502 10.84055 30.37632 12.18112 -6.611305 
16.30636 
1 1 1 17 5  12  o 22.46319 9.635354 1.673531       7.096783 0.9897744      
7.736887 5.300347       17.81879 22.69404 9.896554 32.30173 14.49969 -9.607685 
17.55513 
1 1 1 17 5  15  f 17.64237 8.524666 4.267253       8.343650 7.189465       
8.749074 -25.08921      27.73052 18.74386 8.971744 17.03267 8.824340 1.711191 
12.58416 
1 1 1 17 6  -13 f 49.92468 19.49586 61.45583       25.77064 76.05353       
50.17076 56.22388       30.03589 39.91866 19.63309 43.81973 19.29349 -3.901073 
27.52630 
1 1 1 17 6  -10 o 27.66210 12.80582 -9.945349      15.34676 -45.20174      
28.71103 4.157400       18.15857 30.86233 15.11180 36.41873 15.51133 -5.556402 
21.65566 
1 1 1 17 6  -7  f 117.9648 9.160223 129.6757       19.62220 108.1159       
25.27999 162.3514       31.12199 106.5631 13.24759 130.9139 13.16754 -24.35084 
18.67841 
1 1 1 17 6  -4  o 25.83504 11.51045 -4.348637      11.00708 3.404795       
15.70984 -11.82516      15.42675 35.74540 14.77025 28.13635 12.95925 7.609045 
19.64949 
1 1 1 17 6  -1  o 334.9863 8.221083 1029.094       50.40394 1002.790       
77.14404 1048.688       66.58073 330.1835 12.76552 337.9042 10.76581 -7.720673 
16.69914 
1 1 1 17 6  2   o 119.1755 6.631464 130.5808       14.40729 117.5120       
25.83886 136.4770       17.35564 112.2729 12.80347 121.7363 7.831100 -9.463432 
15.00850 
1 1 1 17 6  5   o 74.88817 6.199680 51.83998       8.421076 56.96516       
11.85044 46.61188       11.96884 78.21953 8.409826 70.47311 9.523322 7.746422 
12.70507 
1 1 1 17 6  8   o 76.00259 6.066639 53.58592       8.368567 57.86248       
11.85600 49.33961       11.81399 78.53498 8.377647 72.27647 9.134785 6.258514 
12.39473 
1 1 1 17 6  11  o 36.33859 10.73551 13.80362       7.634991 15.84699       
8.509433 5.366155       17.29149 38.67208 11.30779 34.44897 14.90969 4.223110 
18.71269 
1 1 1 17 6  14  o 26.75008 11.05121 11.78530       8.792172 11.35764       
9.358201 15.00317       25.67004 26.23724 11.15416 25.96270 12.98113 0.2745476 
17.11506 
1 1 1 17 7  -14 o 26.35436 13.12075 32.92805       25.04781 28.07106       
49.54917 34.59528       29.03023 24.05782 12.42957 25.76824 13.00530 -1.710426 
17.98978 
1 1 1 17 7  -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 7  -8  o 45.30932 13.53800 19.87361       12.08940 27.18717       
15.40204 8.136353       19.51178 52.48689 15.17468 40.93095 16.63460 11.55593 
22.51623 
1 1 1 17 7  -5  o 297.5990 19.33500 844.1843       104.7425 844.1843       
104.7425 0.000000       0.000000 297.5990 19.33500 ?        ?        0.000000 
19.33500 
1 1 1 17 7  -2  o 87.10518 7.827631 70.20231       12.34584 48.45938       
24.54004 77.57026       14.28530 70.88368 18.66009 91.49625 8.632593 -20.61256 
20.56017 
1 1 1 17 7  1   o 230.4613 7.433078 487.2262       31.35271 482.9122       
56.72557 489.1237       37.62140 228.3870 13.63278 230.7876 8.906644 -2.400543 
16.28438 
1 1 1 17 7  4   o 161.3866 5.669808 238.9571       16.74727 249.3245       
23.94415 229.0280       23.43258 164.6485 7.945721 157.5765 8.152848 7.071991 
11.38435 
1 1 1 17 7  7   o 282.9352 6.918643 738.2279       35.82748 745.9852       
50.69530 730.4874       50.64016 283.3389 9.775817 280.3392 9.869673 2.999664 
13.89162 
1 1 1 17 7  10  o 23.42458 9.139894 3.513510       5.660408 8.761775       
7.945559 -1.894870      8.065850 31.28861 11.08528 22.34048 9.908810 8.948130 
14.86836 
1 1 1 17 7  13  o 23.60912 10.24542 3.782650       8.208643 0.8470042      
8.718744 26.69136       24.35580 22.16684 10.02870 35.41656 16.30164 -13.24972 
19.13944 
1 1 1 17 8  -15 o 15.03178 7.805269 13.94806       25.77803 65.62698       
59.83755 2.171410       28.56458 15.09574 7.860871 14.70986 7.648124 0.3858814 
10.96755 
1 1 1 17 8  -12 o 30.97501 14.55362 0.2750091      21.03878 -3.090607      
40.16295 1.547807       24.69864 35.41579 17.44690 32.65578 15.47195 2.760010 
23.31900 
1 1 1 17 8  -9  o 70.02084 16.17900 51.44781       20.31756 66.03925       
34.96067 44.00643       24.96649 75.37667 23.13042 63.51711 19.55589 11.85956 
30.28942 
1 1 1 17 8  -6  o 205.4099 8.999016 390.3435       33.83178 399.5930       
44.70460 377.9455       51.75714 206.6843 11.86755 200.0427 14.22920 6.641602 
18.52860 
1 1 1 17 8  -3  o 171.2591 9.534232 271.1270       29.76617 303.6960       
44.57384 244.9125       39.98971 180.3829 13.60138 161.8761 13.62430 18.50688 
19.25147 
1 1 1 17 8  0   o 261.3350 7.919658 627.2883       37.88020 626.5742       
68.91978 627.5974       45.34325 259.6638 14.56061 261.1916 9.485168 -1.527771 
17.37756 
1 1 1 17 8  3   o 82.69691 6.165189 63.11427       9.264289 77.93256       
13.24520 48.92129       12.96273 91.71428 7.969898 72.14632 10.09321 19.56796 
12.86049 
1 1 1 17 8  6   o 256.6080 7.697786 607.4097       36.15300 584.7331       
64.24564 617.9183       43.73487 249.0608 14.15227 258.3635 9.248861 -9.302673 
16.90645 
1 1 1 17 8  9   o 62.59974 6.847323 36.97844       7.717231 32.55313       
10.88118 41.45722       10.94674 57.44492 10.74441 65.50526 9.400003 -8.060345 
14.27594 
1 1 1 17 8  12  o 30.25754 11.41660 9.866853       8.629761 10.48792       
9.438893 6.703160       21.30332 31.01918 11.88305 33.05611 15.22656 -2.036934 
19.31463 
1 1 1 17 8  15  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 9  -13 o 28.60921 13.97407 14.73021       24.10338 -8.530066      
47.66409 22.72220       27.93903 27.37992 14.05695 29.84645 14.67381 -2.466520 
20.32040 
1 1 1 17 9  -10 o 39.31937 8.642611 15.63979       6.049996 15.63979       
6.049996 0.000000       0.000000 39.31937 8.642611 ?        ?        0.000000 
8.642611 
1 1 1 17 9  -7  o 99.16256 7.869774 91.70069       14.16558 100.8374       
26.75684 88.14251       16.69760 101.7542 14.80111 96.77911 9.551385 4.975128 
17.61539 
1 1 1 17 9  -4  o 177.4614 7.456402 289.7776       24.21819 346.0497       
48.83155 271.4211       27.88993 192.1341 13.98224 171.3194 8.925604 20.81471 
16.58823 
1 1 1 17 9  -1  f 166.4646 9.271112 255.9821       28.13426 253.2164       
41.75364 258.2819       38.07589 164.5810 13.99416 166.5638 12.58280 -1.982803 
18.81923 
1 1 1 17 9  2   o 219.3201 6.315806 441.5811       25.35220 441.7596       
36.24369 441.4099       35.47550 219.0014 9.042263 218.9440 8.852932 
0.5740356E-01  12.65452 
1 1 1 17 9  5   o 90.95805 6.042406 76.37005       10.00188 80.04324       
14.14386 72.69588       14.14572 92.76217 8.422651 88.28455 8.874725 4.477615 
12.23527 
1 1 1 17 9  8   o 103.3429 8.578744 100.6356       16.07935 97.32836       
21.49744 104.8354       24.22546 100.2865 11.94728 103.5978 13.06722 -3.311302 
17.70564 
1 1 1 17 9  11  o 67.03471 9.205528 46.51722       10.99607 36.69721       
12.35208 84.02077       24.13904 56.98729 12.21023 80.63290 16.89748 -23.64561 
20.84741 
1 1 1 17 9  14  o 15.91187 7.971315 -6.620577      9.899752 -0.3188384     
10.85544 -37.75689      24.12963 17.67384 8.772013 17.00800 8.783399 0.6658421 
12.41355 
1 1 1 17 10 -14 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 10 -11 o 38.27629 8.451119 15.23806       5.762143 16.74366       
5.915394 -12.69530      25.47952 40.24523 8.306258 31.51820 15.14529 8.727026 
17.27350 
1 1 1 17 10 -8  o 66.79115 10.40754 43.43114       12.30804 44.96788       
23.98006 42.88152       14.34116 64.61172 19.00816 65.58257 12.40213 
-0.9708481     22.69632 
1 1 1 17 10 -5  o 134.1295 7.726513 166.5001       18.88753 204.6850       
41.10765 156.2818       21.26505 146.4344 15.57726 129.6692 9.016348 16.76515 
17.99849 
1 1 1 17 10 -2  o 144.9932 11.41844 195.6895       30.05621 0.000000       
0.000000 195.6895       30.05621 ?        ?        144.9932 11.41844 0.000000 
11.41844 
1 1 1 17 10 1   o 140.9783 9.025615 183.8048       23.16602 210.7931       
34.79077 162.3071       31.05071 150.2675 12.77103 131.6575 13.05823 18.61009 
18.26518 
1 1 1 17 10 4   o 47.59306 8.941467 21.57915       7.502650 26.38264       
10.64580 16.83912       10.57525 52.32927 11.43493 42.28525 12.66808 10.04401 
17.06569 
1 1 1 17 10 7   o 67.56913 6.909982 42.70802       8.425192 42.87055       
12.00057 42.55003       11.83128 66.89403 10.11785 66.67051 10.00470 0.2235184 
14.22902 
1 1 1 17 10 10  o 59.81942 9.918987 36.76997       10.47924 46.85596       
16.73496 30.26409       13.44058 63.86665 14.63081 51.51159 13.92391 12.35506 
20.19742 
1 1 1 17 10 13  o 17.87814 8.585223 -3.514616      8.157485 -10.29249      
8.677894 47.96542       23.91592 16.11642 7.971344 33.03453 15.51987 -16.91811 
17.44732 
1 1 1 17 11 -12 o 24.17062 12.07802 -22.40602      22.07555 15.81983       
46.01083 -33.83694      25.16067 32.67969 16.47832 23.99051 12.10801 8.689182 
20.44845 
1 1 1 17 11 -9  o 38.36976 13.24365 14.89657       11.29564 31.76159       
23.76835 9.976325       12.83804 51.95540 19.07083 35.01397 13.73591 16.94143 
23.50259 
1 1 1 17 11 -6  o 212.7579 8.129874 420.1704       31.65761 447.2128       
64.76674 411.6812       36.28798 214.1921 16.65204 210.0828 9.437651 4.109253 
19.14053 
1 1 1 17 11 -3  o 157.8849 11.55502 232.5692       33.15831 0.000000       
0.000000 232.5692       33.15831 ?        ?        157.8849 11.55502 0.000000 
11.55502 
1 1 1 17 11 0   o 127.2457 7.215397 149.3205       16.73481 198.0344       
32.87546 132.2832       19.44224 145.6067 12.45611 119.4813 8.955894 26.12541 
15.34153 
1 1 1 17 11 3   o 120.9222 5.973845 134.3237       13.22112 147.2186       
19.04635 122.3320       18.36713 126.1030 8.298720 114.8128 8.807766 11.29020 
12.10147 
1 1 1 17 11 6   o 59.73946 7.515413 33.55818       8.035307 31.56450       
11.33428 35.57266       11.39323 57.02238 11.25982 60.78449 10.62806 -3.762104 
15.48352 
1 1 1 17 11 9   o 29.13287 10.20483 7.806895       6.718535 9.173666       
9.728169 6.560509       9.289865 32.45219 12.14622 29.83397 11.69009 2.618227 
16.85791 
1 1 1 17 11 12  o 22.53811 10.09367 1.749497       8.582277 3.698210       
9.279004 -9.784435      22.57440 24.20384 10.68676 26.42291 13.02904 -2.219078 
16.85120 
1 1 1 17 12 -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 12 -10 o 97.29811 6.732742 91.46999       11.91589 103.7388       
15.47217 73.58456       18.68096 102.2340 8.341597 81.78896 12.90760 20.44509 
15.36842 
1 1 1 17 12 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 12 -4  o 74.49673 9.783428 52.37680       13.01686 70.62077       
30.83673 48.42112       14.35885 83.65316 20.33816 71.19509 11.40444 12.45807 
23.31742 
1 1 1 17 12 -1  o 197.1814 7.608016 357.9541       27.45654 353.7005       
52.71044 359.5380       32.16477 193.8032 14.97650 197.3983 8.902843 -3.595047 
17.42287 
1 1 1 17 12 2   o 201.4375 6.302666 372.9904       23.23663 377.6161       
33.35130 368.6267       32.39277 202.2131 9.011456 199.8225 8.857179 2.390656 
12.63550 
1 1 1 17 12 5   o 57.53826 8.021916 31.25057       8.218002 44.11371       
11.83076 19.25687       11.42393 68.13596 9.766280 44.67192 13.11330 23.46405 
16.35050 
1 1 1 17 12 8   o 34.58126 10.28605 11.90389       6.990668 4.352732       
10.17014 18.66716       9.624963 29.23293 11.95952 42.60866 11.89028 -13.37573 
16.86443 
1 1 1 17 12 11  o 32.42332 10.73060 11.91779       7.413208 8.503274       
10.51058 15.29781       10.45734 29.86216 12.18072 35.49819 12.70225 -5.636028 
17.59878 
1 1 1 17 13 -11 o 33.56332 9.906024 13.20944       6.503506 17.58013       
7.468219 -0.5056041     13.22941 38.40488 10.37831 25.47227 11.82644 12.93262 
15.73448 
1 1 1 17 13 -8  o 29.01276 12.29261 2.556176       11.30222 14.14650       
35.50855 1.249559       11.92228 48.07750 21.07722 28.83974 12.43122 19.23777 
24.47007 
1 1 1 17 13 -5  o 30.11811 12.17939 4.156661       10.40273 2.754297       
29.46288 4.356385       11.11885 45.33782 19.54239 31.03204 12.57668 14.30578 
23.23957 
1 1 1 17 13 -2  o 59.82964 11.35382 34.39566       11.97793 42.53910       
28.86782 32.70212       13.16464 66.33396 21.11772 58.04258 12.74166 8.291382 
24.66390 
1 1 1 17 13 1   o 122.4277 7.186608 138.5345       16.03260 144.1597       
20.32088 129.2594       26.09347 124.5588 8.973855 117.0978 12.36202 7.461037 
15.27579 
1 1 1 17 13 4   o 146.8859 6.010303 198.8373       16.15790 213.3969       
23.17668 185.0690       22.53813 151.4415 8.394608 140.8882 8.784213 10.55327 
12.15038 
1 1 1 17 13 7   o 28.15891 10.20775 6.579779       6.779097 6.874688       
9.918190 6.321208       9.287081 31.22634 12.12228 30.18792 11.72716 1.038422 
16.86641 
1 1 1 17 13 10  o 31.35496 10.79573 10.16276       7.503604 13.85573       
11.01126 6.961082       10.25270 35.75227 13.00203 29.76735 12.07243 5.984919 
17.74250 
1 1 1 17 14 -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 14 -9  o 41.14244 10.66553 17.86305       8.097792 19.41892       
9.939848 14.79245       13.96385 42.29512 12.17958 38.31301 14.50647 3.982105 
18.94148 
1 1 1 17 14 -6  o 41.23079 13.59140 16.53600       11.89721 7.244466       
34.03216 17.82963       12.69843 47.68194 20.77579 42.64599 14.04081 5.035950 
25.07544 
1 1 1 17 14 -3  o 83.56852 9.397951 65.87589       14.12486 72.25096       
33.21965 64.46897       15.60584 83.28708 21.60762 82.32853 10.60332 0.9585495 
24.06906 
1 1 1 17 14 0   o 176.9230 7.619934 289.1003       24.67425 281.4142       
48.93318 291.7209       28.57267 171.3552 15.77994 177.4524 8.797525 -6.097229 
18.06662 
1 1 1 17 14 3   o 156.0266 6.182131 224.5875       17.65409 243.7450       
25.46228 206.8523       24.49887 161.7086 8.634345 148.8008 9.038448 12.90778 
12.49982 
1 1 1 17 14 6   o 36.37375 10.79773 12.98509       7.709151 18.96071       
11.17186 7.553152       10.65152 43.45030 13.02129 32.57918 12.58615 10.87112 
18.10981 
1 1 1 17 14 9   o 30.55069 10.71581 8.992180       7.409392 15.87799       
11.01665 3.304822       10.01215 38.58228 13.08509 27.58268 11.62172 10.99960 
17.50097 
1 1 1 17 14 12  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 15 -10 o 26.64046 10.71831 6.662570       8.012194 3.719613       
9.367544 14.68290       15.46428 25.30051 10.96208 34.05877 14.40189 -8.758251 
18.09921 
1 1 1 17 15 -7  f 37.27813 13.71733 12.39056       12.30784 64.19218       
38.25339 6.408842       12.99904 70.45888 24.36880 33.31378 13.56254 37.14510 
27.88873 
1 1 1 17 15 -4  o 106.9192 9.017667 108.1975       17.48179 164.0531       
45.29723 98.42196       18.94992 124.2197 20.64874 101.4068 10.35545 22.81293 
23.09991 
1 1 1 17 15 -1  o 52.99342 15.51142 27.71417       16.00474 33.71705       
25.38981 23.75617       20.61662 59.05688 19.86548 51.14821 17.87854 7.908669 
26.72601 
1 1 1 17 15 2   o 75.69283 7.366405 53.62066       10.07583 66.12129       
14.53339 42.05159       13.98139 83.51078 9.688603 65.66884 12.07781 17.84194 
15.48362 
1 1 1 17 15 5   o 89.65225 6.993815 75.44150       11.38505 69.61948       
16.29969 80.98789       15.90919 84.67135 10.76111 91.92553 9.597430 -7.254181 
14.41916 
1 1 1 17 15 8   o 27.90442 10.67431 6.044748       7.609433 18.14427       
11.46292 -3.487927      10.17463 41.43724 13.31947 23.99753 10.84743 17.43971 
17.17775 
1 1 1 17 15 11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 16 -8  o 41.85858 14.35549 19.49825       13.26154 -31.77959      
42.65215 24.98595       13.95312 37.81805 18.49669 46.55893 14.66679 -8.740875 
23.60598 
1 1 1 17 16 -5  o 31.74362 12.92961 4.939826       11.82135 84.69631       
38.76952 -3.235385      12.41243 84.73757 23.94059 27.49482 12.23855 57.24275 
26.88743 
1 1 1 17 16 -2  o 34.61882 12.85388 9.324709       10.85201 24.89011       
27.09964 6.351948       11.84304 53.58376 20.22792 33.09486 13.12580 20.48891 
24.11339 
1 1 1 17 16 1   o 31.79557 11.05416 8.719333       7.876351 7.679002       
11.22113 9.729693       11.05834 33.60245 12.93601 35.17717 12.99247 -1.574722 
18.33425 
1 1 1 17 16 4   o 113.4135 10.20925 123.1331       20.96463 154.4810       
33.52585 103.0038       26.86524 124.1164 15.06744 101.1513 14.96298 22.96510 
21.23484 
1 1 1 17 16 7   o 24.40747 10.29492 1.536408       7.870183 1.985370       
11.63772 1.158044       10.68362 28.98945 12.38410 27.47250 11.80414 1.516953 
17.10859 
1 1 1 17 16 10  o 42.85562 11.13894 23.23842       8.817403 41.03893       
13.08771 8.443598       11.93169 54.47365 13.25342 28.38973 12.33614 26.08392 
18.10618 
1 1 1 17 17 -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 17 17 -6  o 37.79997 15.06317 10.58658       15.66543 0.000000       
0.000000 10.58658       15.66543 ?        ?        37.79997 15.06317 0.000000 
15.06317 
1 1 1 17 17 -3  o 42.33200 13.76553 17.20084       12.21941 53.07607       
34.22169 11.95850       13.08178 69.61281 23.05614 38.22972 14.12898 31.38308 
27.04097 
1 1 1 17 17 0   o 67.77234 8.521843 43.58824       10.33674 49.98478       
14.93540 37.70740       14.32069 71.57304 11.81363 61.54817 13.11406 10.02487 
17.65051 
1 1 1 17 17 3   o 44.42838 11.01136 19.53322       8.908675 25.27059       
12.85289 14.22818       12.35915 50.09844 13.64719 39.70783 13.84468 10.39061 
19.44019 
1 1 1 17 17 6   o 47.83400 13.39126 24.02143       12.18796 36.40699       
15.87437 6.236544       19.02235 58.17004 14.85728 37.55008 15.93081 20.61996 
21.78370 
1 1 1 17 17 9   o 38.25338 11.38950 17.79480       8.567851 14.08228       
12.98893 20.65436       11.39959 33.70293 13.61628 39.36210 13.31075 -5.659176 
19.04152 
1 1 1 17 18 -7  o 32.24015 15.03042 -5.519763      21.72320 -4.863097      
45.25685 -5.716351      24.76229 41.38692 19.96218 33.90065 15.88360 7.486271 
25.51034 
1 1 1 17 18 -4  o 71.95943 11.76212 51.50312       14.95577 35.53727       
40.78808 53.98311       16.07541 59.96748 24.16348 73.39082 12.41018 -13.42334 
27.16406 
1 1 1 17 18 -1  o 52.50188 13.44478 27.71615       12.97554 54.54050       
32.81149 22.74353       14.12712 70.73457 22.51352 47.87562 14.70552 22.85896 
26.89072 
1 1 1 17 18 2   o 56.23901 9.935868 30.74577       9.853070 24.32069       
13.94955 37.14291       13.91919 49.17333 14.50644 60.93157 12.88411 -11.75824 
19.40199 
1 1 1 17 18 5   o 55.00025 9.839333 30.02888       9.541023 20.21851       
13.87440 38.83020       13.14150 44.34204 14.68030 61.63485 12.08150 -17.29281 
19.01246 
1 1 1 17 18 8   o 25.56910 10.68937 4.281245       8.366480 -14.22209      
12.83197 17.96364       11.03442 21.50827 10.43525 38.20374 13.09496 -16.69547 
16.74432 
1 1 1 17 19 -5  f 56.97977 19.29249 40.33573       23.94782 56.29198       
44.13723 33.67860       28.50909 61.36321 24.98763 52.77299 20.53401 8.590214 
32.34235 
1 1 1 17 19 -2  o 27.72669 12.02021 -0.2823310     11.27624 -11.74543      
33.64186 1.168539       11.96860 41.79211 19.20754 29.37045 12.55320 12.42166 
22.94586 
1 1 1 17 19 1   o 55.21034 10.45743 29.99896       10.18018 35.63440       
14.44077 24.43141       14.35354 59.11407 13.62650 48.99002 14.77711 10.12406 
20.10086 
1 1 1 17 19 4   o 15.75764 7.673990 -12.06181      7.117843 -16.49730      
10.23248 -7.903446      9.907674 18.98107 9.234249 21.73039 10.13742 -2.749329 
13.71272 
1 1 1 17 19 7   o 31.61008 12.48787 9.654084       10.68094 11.61567       
12.77069 5.087839       19.48453 33.83060 13.55979 33.32735 15.04280 0.5032539 
20.25225 
1 1 1 17 20 -3  o 20.65222 10.35504 -43.60644      16.87809 -33.09688      
32.57013 -47.46479      19.73457 34.68079 16.77800 22.69675 11.35326 11.98404 
20.25828 
1 1 1 17 20 0   o 40.93167 12.15664 16.96844       9.769925 6.927224       
13.86673 26.86623       13.76733 34.43671 14.01246 50.53775 14.26226 -16.10104 
19.99402 
1 1 1 17 20 3   o 44.71622 11.79567 20.82563       9.793009 16.77028       
13.84597 24.88501       13.85285 40.98003 14.62116 47.96431 14.52818 -6.984280 
20.61180 
1 1 1 17 21 -1  o 45.13375 17.27719 20.74634       19.94385 17.31045       
37.07168 22.14580       23.65938 48.59571 21.41351 46.83575 18.55961 1.759960 
28.33722 
1 1 1 17 21 2   o 27.15555 12.74603 -11.30664      16.06742 -40.43502      
32.93956 -2.212099      18.40560 33.08215 16.19612 32.50780 14.65147 0.5743523 
21.83987 
1 1 1 18 1  -16 o 13.85497 7.191538 2.763563       21.15202 -18.36717      
49.42583 7.501240       23.40342 13.75912 7.164675 13.99563 7.270451 
-0.2365074     10.20745 
1 1 1 18 1  -13 o 40.99158 16.75782 30.69107       19.94965 24.20893       
37.03921 33.33999       23.67754 36.53252 17.72565 40.69762 17.53068 -4.165092 
24.93037 
1 1 1 18 1  -10 f 83.43418 12.67799 68.40911       18.75061 72.43855       
30.40117 65.93517       23.82115 81.95079 20.35954 79.93398 16.81536 2.016808 
26.40582 
1 1 1 18 1  -7  o 278.9803 8.450180 717.3105       43.14674 702.0541       
53.26470 746.4265       73.58285 275.4496 10.56548 282.3994 14.28296 -6.949829 
17.76604 
1 1 1 18 1  -4  o 71.57355 9.266550 47.76642       11.85392 41.06361       
15.28261 57.88913       18.78096 65.67959 13.17169 78.22987 13.61141 -12.55028 
18.94107 
1 1 1 18 1  -1  o 679.3388 15.24971 4240.129       189.6078 4272.084       
234.3627 4179.582       322.5943 681.1917 18.79796 671.8625 26.23420 9.329163 
32.27378 
1 1 1 18 1  2   o 429.9322 13.40426 1697.173       105.4754 1694.235       
160.6978 1699.397       139.8046 428.6085 20.48523 429.6714 17.77774 -1.062927 
27.12366 
1 1 1 18 1  5   o 276.3699 10.76537 701.9028       54.45377 657.5682       
90.48672 727.0743       68.18174 265.7453 18.72392 280.9789 13.25824 -15.23355 
22.94268 
1 1 1 18 1  8   o 135.2030 6.244141 168.3383       15.45139 162.6117       
18.63391 180.9418       27.64410 132.4458 7.720482 138.8624 10.96624 -6.416611 
13.41135 
1 1 1 18 1  11  o 35.16526 10.46000 12.26516       7.229037 8.861536       
8.111675 25.40152       15.93592 31.57013 11.19890 49.01910 15.69918 -17.44897 
19.28418 
1 1 1 18 1  14  o 43.98295 10.85245 25.96372       8.682493 23.60274       
9.268347 42.88791       24.81474 40.17633 11.81660 35.94215 16.51056 4.234188 
20.30346 
1 1 1 18 2  -14 o 27.66206 13.34376 10.32990       20.23551 -70.34978      
39.44393 39.14870       23.57415 23.48085 12.08571 34.88326 16.04941 -11.40240 
20.09099 
1 1 1 18 2  -11 o 39.35854 15.33535 12.96386       15.91769 8.670170       
27.61137 15.10113       19.48062 43.29431 18.78926 42.37772 16.82584 0.9165955 
25.22191 
1 1 1 18 2  -8  o 82.30379 11.70280 64.62238       17.13208 64.62238       
17.13208 0.000000       0.000000 82.30379 11.70280 ?        ?        0.000000 
11.70280 
1 1 1 18 2  -5  o 175.9600 7.619416 284.0664       24.53827 279.4900       
30.87724 291.9108       40.42571 174.1282 9.727487 177.5552 12.52008 -3.427048 
15.85485 
1 1 1 18 2  -2  o 279.9864 8.545498 718.4780       43.79078 725.1467       
55.48402 707.4616       71.31219 281.1562 10.78231 277.1133 14.10705 4.042908 
17.75576 
1 1 1 18 2  1   o 557.8182 13.04561 2856.722       133.1881 2887.187       
165.9597 2801.596       223.2421 560.2975 16.18362 550.7393 22.14734 9.558167 
27.43017 
1 1 1 18 2  4   o 108.4826 6.072608 108.1555       12.00870 102.7947       
19.56298 111.3969       15.21198 105.3169 10.28021 109.9714 7.604542 -4.654465 
12.78717 
1 1 1 18 2  7   o 67.93549 6.024774 42.74748       7.413382 38.36360       
10.18513 47.68673       10.81106 63.83598 8.964617 71.40030 8.435927 -7.564320 
12.30972 
1 1 1 18 2  10  o 112.8893 6.291443 118.6749       12.94737 124.3117       
15.05635 102.6752       25.36634 115.2528 7.173293 101.5665 14.01954 13.68629 
15.74813 
1 1 1 18 2  13  o 26.61479 10.54509 7.356299       7.636712 -1.693462      
8.234080 63.02472       20.42213 20.66806 9.500295 60.82576 17.44114 -40.15770 
19.86074 
1 1 1 18 2  16  o 12.47065 6.354902 -0.8782649     8.150912 -1.283918      
8.432558 4.891904       31.80360 12.45031 6.355067 13.21928 6.882826 
-0.7689648     9.368040 
1 1 1 18 3  -15 o 16.38080 8.434583 -25.59805      19.51476 11.39429       
45.75583 -33.82311      21.57547 19.04136 9.896418 16.30922 8.417918 2.732143 
12.99232 
1 1 1 18 3  -12 o 44.71674 17.01755 28.07615       19.27823 47.57490       
36.58754 20.58212       22.68233 49.21786 21.49063 40.55019 17.30512 8.667671 
27.59192 
1 1 1 18 3  -9  o 134.4536 7.447168 168.2860       18.25467 164.7991       
21.89045 176.2467       33.07602 132.5046 9.081200 135.0347 13.56669 -2.530121 
16.32554 
1 1 1 18 3  -6  o 134.4930 7.942215 167.0512       19.46341 176.9806       
24.78595 151.0800       31.43485 138.1129 9.870376 126.6910 13.77898 11.42191 
16.94947 
1 1 1 18 3  -3  o 388.0582 12.17013 1384.057       86.43712 1389.158       
124.0178 1379.239       120.5376 387.8842 17.46922 386.5809 17.03624 1.303345 
24.40096 
1 1 1 18 3  0   o 327.6021 7.910519 983.4537       47.43075 957.5579       
71.07474 1004.246       63.68625 322.9769 12.02362 330.8770 10.51649 -7.900085 
15.97386 
1 1 1 18 3  3   o 197.1404 7.628557 356.2626       27.52495 339.6435       
36.19491 379.0539       42.38653 192.0751 10.33399 202.8110 11.46596 -10.73589 
15.43566 
1 1 1 18 3  6   o 184.7315 5.480924 313.1453       18.53118 310.5537       
25.26551 316.1629       27.26236 183.7455 7.512820 185.3291 8.037324 -1.583557 
11.00187 
1 1 1 18 3  9   o 49.99570 8.578926 23.92671       7.567405 26.73706       
8.739752 15.50849       15.12617 52.71453 9.403472 42.57218 15.27227 10.14235 
17.93509 
1 1 1 18 3  12  f 28.89187 10.51804 8.337179       7.208539 11.02273       
7.871041 -5.631383      17.95111 32.01749 11.05501 28.71860 13.47737 3.298889 
17.43137 
1 1 1 18 3  15  o 18.41720 9.092665 4.585507       11.11271 0.4043334      
12.09503 27.23467       28.15037 17.61812 8.823863 20.01065 10.29491 -2.392529 
13.55898 
1 1 1 18 4  -16 o 11.04735 5.751898 -44.62756      21.88976 0.000000       
0.000000 -44.62756      21.88976 ?        ?        11.04735 5.751898 0.000000 
5.751898 
1 1 1 18 4  -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 18 4  -10 o 104.6103 12.16241 108.1755       22.85176 109.9875       
37.85471 107.1366       28.66381 98.16759 21.65064 101.5340 15.95043 -3.366440 
26.89175 
1 1 1 18 4  -7  f 26.17504 11.30241 -0.9141645     9.890328 -8.179756      
12.34544 12.10458       16.52554 25.60765 11.71977 41.56847 15.77101 -15.96082 
19.64886 
1 1 1 18 4  -4  o 184.0258 8.071724 310.9500       27.18651 291.6428       
34.74937 341.4149       43.65019 177.6742 10.73641 191.9867 12.49040 -14.31252 
16.47059 
1 1 1 18 4  -1  o 212.0559 6.771369 412.0243       26.28059 336.2171       
40.88540 465.3990       34.30685 190.9594 11.75531 225.3010 8.319731 -34.34167 
14.40157 
1 1 1 18 4  2   o 156.8410 6.268370 225.3791       17.99379 194.7031       
28.86300 244.8808       23.01331 145.1933 10.94183 163.4368 7.693445 -18.24342 
13.37582 
1 1 1 18 4  5   o 174.5093 8.117628 280.0709       25.92723 261.5384       
37.25872 297.4706       36.10191 167.6823 12.22459 179.1369 11.06543 -11.45454 
16.48892 
1 1 1 18 4  8   o 61.70177 9.104422 36.11711       9.972631 11.36416       
14.04691 61.27249       14.16063 39.02953 14.59787 80.52114 9.811564 -41.49162 
17.58876 
1 1 1 18 4  11  o 36.38430 13.42447 12.75298       11.79989 12.75298       
11.79989 0.000000       0.000000 36.38430 13.42447 ?        ?        0.000000 
13.42447 
1 1 1 18 4  14  o 16.79303 8.096315 -4.961991      7.425818 -5.267245      
7.870692 -2.488439      22.40487 17.12269 8.274998 24.03916 12.03535 -6.916466 
14.60566 
1 1 1 18 5  -14 o 21.32753 10.78222 -11.61668      20.45894 -62.13119      
42.33601 3.774373       23.36878 21.84851 11.29495 23.70249 11.92512 -1.853981 
16.42511 
1 1 1 18 5  -11 o 120.6635 12.84861 157.5094       27.93881 196.2128       
47.28902 136.7554       34.62869 117.6497 22.78462 103.8522 18.91536 13.79745 
29.61300 
1 1 1 18 5  -8  o 100.5885 8.964632 94.86826       16.33103 111.3198       
20.59812 67.02415       26.79725 108.5660 10.49735 81.27764 18.43756 27.28838 
21.21645 
1 1 1 18 5  -5  o 205.2344 10.61536 390.4961       39.73789 335.5440       
60.64005 431.8547       52.60774 187.9602 17.84109 215.0433 13.43371 -27.08305 
22.33314 
1 1 1 18 5  -2  o 321.7911 8.129348 950.2133       47.87824 855.6339       
72.63207 1022.892       63.66978 304.7018 13.02402 333.5750 10.42873 -28.87329 
16.68483 
1 1 1 18 5  1   o 196.9655 6.958864 355.6487       25.08632 327.1145       
45.01015 368.5067       30.21433 188.0228 13.16254 200.4239 8.236733 -12.40118 
15.52727 
1 1 1 18 5  4   o 130.5324 5.342067 156.2286       12.76251 157.6216       
17.64503 154.7004       18.48188 130.7894 7.401611 129.5137 7.833765 1.275757 
10.77737 
1 1 1 18 5  7   o 114.3485 5.357413 120.1823       11.21228 115.4733       
15.41246 125.4760       16.34139 111.5894 7.591545 116.3180 7.719837 -4.728615 
10.82716 
1 1 1 18 5  10  f 23.38094 9.737693 1.660797       6.905896 0.2873204E-03  
7.861327 7.273647       14.45330 23.41464 10.09360 35.15036 14.30463 -11.73572 
17.50723 
1 1 1 18 5  13  o 45.26522 11.43831 26.08829       9.480155 32.77486       
10.39072 -7.124763      23.15785 51.09122 11.40124 27.55174 13.50774 23.53948 
17.67618 
1 1 1 18 6  -15 o 14.47788 7.508937 -18.79243      21.64590 9.041224       
48.24535 -25.80740      24.22052 15.47518 8.058853 14.44173 7.500241 1.033449 
11.00903 
1 1 1 18 6  -12 o 35.83935 15.93108 14.41169       20.96104 58.52495       
38.89781 -3.640173      24.88293 47.66238 21.40699 31.55060 15.10922 16.11178 
26.20205 
1 1 1 18 6  -9  o 38.71392 12.69378 14.20921       10.38276 9.225118       
12.04367 28.63380       20.48886 35.25171 13.44225 53.30149 17.84590 -18.04979 
22.34212 
1 1 1 18 6  -6  o 100.7186 9.357729 94.64540       17.05278 90.94717       
22.49125 99.64606       26.15351 97.87949 12.86668 102.0899 14.39682 -4.210419 
19.30854 
1 1 1 18 6  -3  o 164.4170 6.645841 248.1248       19.99885 278.3265       
33.02597 230.6378       25.13026 173.4474 10.45233 158.1107 8.717834 15.33661 
13.61072 
1 1 1 18 6  0   o 159.0618 6.368130 231.9754       18.53900 289.9707       
30.96939 199.5861       23.14393 177.3679 9.575496 147.1722 8.629907 30.19572 
12.89052 
1 1 1 18 6  3   o 90.58857 7.052413 75.80222       11.60068 68.97496       
21.11746 78.75298       13.88307 85.17470 14.03533 92.18120 8.318387 -7.006500 
16.31521 
1 1 1 18 6  6   o 188.2177 5.846519 325.6008       20.14031 306.8311       
28.47117 344.4009       28.49424 182.2660 8.534761 193.1989 8.058310 -10.93297 
11.73791 
1 1 1 18 6  9   o 76.11423 6.201172 54.11950       8.563600 50.59030       
11.79381 58.05532       12.45472 72.73704 9.055152 78.04874 8.876768 -5.311707 
12.68041 
1 1 1 18 6  12  o 20.40558 9.129044 -0.6707278     7.000715 2.857155       
7.596665 -20.54603      18.03112 23.60489 10.04272 24.09628 11.83486 
-0.4913845     15.52160 
1 1 1 18 6  15  o 20.11170 9.583254 21.31870       9.748248 23.05487       
10.37373 8.209953       28.50493 20.03947 9.638174 15.52207 8.062523 4.517406 
12.56577 
1 1 1 18 7  -13 o 36.64368 16.62266 38.71473       24.14170 -5.678913      
44.26117 57.51505       28.80350 28.90055 14.73451 39.73722 18.07628 -10.83667 
23.32076 
1 1 1 18 7  -10 o 61.34199 6.909908 36.18260       7.622684 37.41898       
8.023814 24.73636       24.41391 62.28037 7.170048 47.83434 18.88554 14.44603 
20.20083 
1 1 1 18 7  -7  o 50.32521 14.60301 24.65955       14.24008 25.55700       
18.96558 23.49978       21.56000 52.15284 17.15878 51.66801 18.26518 0.4848213 
25.06074 
1 1 1 18 7  -4  o 190.1345 7.094574 332.3976       24.68856 291.6573       
40.44951 356.5855       31.16739 176.7816 12.58382 196.7037 8.657239 -19.92212 
15.27417 
1 1 1 18 7  -1  o 251.7332 12.95522 587.8058       59.48652 0.000000       
0.000000 587.8058       59.48652 ?        ?        251.7332 12.95522 0.000000 
12.95522 
1 1 1 18 7  2   o 100.2402 6.988662 92.71852       12.74144 64.55482       
23.08298 105.0599       15.28016 81.89851 15.97322 106.6209 7.886227 -24.72240 
17.81394 
1 1 1 18 7  5   o 212.4292 6.100698 414.6629       23.71932 400.6723       
33.72657 428.3549       33.36472 208.3436 8.844708 215.4997 8.459259 -7.156082 
12.23879 
1 1 1 18 7  8   o 76.20063 6.180694 54.03756       8.545667 46.31015       
12.07724 61.78590       12.09357 69.61118 9.746626 81.01053 8.272591 -11.39935 
12.78407 
1 1 1 18 7  11  o 19.53915 8.943933 -3.204917      7.194128 -1.148221      
7.933045 -12.72789      17.07030 21.79979 9.737849 26.34707 12.58947 -4.547276 
15.91605 
1 1 1 18 7  14  o 24.58632 10.57166 13.66283       8.580176 18.02083       
9.136276 -18.90201      24.97470 27.14656 11.24427 18.97052 9.756475 8.176041 
14.88699 
1 1 1 18 8  -14 o 18.00366 9.262831 -10.67932      22.82710 -9.075345      
49.10513 -11.12149      25.78217 18.96146 9.860412 18.21726 9.394608 0.7441978 
13.61934 
1 1 1 18 8  -11 o 27.39293 13.13825 -13.82607      18.97547 -60.94484      
35.07068 5.677642       22.56347 29.11798 14.64428 35.34738 16.04827 -6.229403 
21.72561 
1 1 1 18 8  -8  o 76.79495 12.24389 57.82672       16.63126 58.57945       
22.21605 56.86705       25.08467 75.41886 16.54903 73.36246 18.64339 2.056396 
24.92883 
1 1 1 18 8  -5  o 133.2032 7.095653 163.8249       17.23642 198.6733       
30.69580 147.7768       20.83050 145.7091 11.60648 126.1243 9.084706 19.58479 
14.73914 
1 1 1 18 8  -2  o 80.96664 12.69635 62.17791       18.19584 0.000000       
0.000000 62.17791       18.19584 ?        ?        80.96664 12.69635 0.000000 
12.69635 
1 1 1 18 8  1   o 71.15202 8.428942 47.22272       10.76323 34.32360       
20.41922 52.18566       12.66568 59.94830 17.51291 74.67333 9.480990 -14.72503 
19.91459 
1 1 1 18 8  4   f 100.2772 5.892337 92.65846       10.76678 96.49230       
15.33793 88.93402       15.11751 102.0022 8.287437 97.85982 8.525658 4.142403 
11.88985 
1 1 1 18 8  7   o 36.35497 9.569243 12.78037       6.454133 14.80682       
9.093108 10.72295       9.162330 39.34794 11.73753 34.95339 11.93276 4.394550 
16.73799 
1 1 1 18 8  10  o 35.23834 11.64929 12.80105       8.737786 11.92394       
13.09596 13.50482       11.73066 35.98336 13.94054 36.69791 13.40872 
-0.7145576     19.34251 
1 1 1 18 8  13  o 26.20086 10.96383 9.491905       8.813406 11.66248       
9.579924 -2.466687      22.48612 27.70940 11.49872 24.90847 12.40593 2.800932 
16.91531 
1 1 1 18 9  -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 18 9  -9  o 93.80788 16.05736 96.41648       26.57777 96.41648       
26.57777 0.000000       0.000000 93.80788 16.05736 ?        ?        0.000000 
16.05736 
1 1 1 18 9  -6  o 59.54246 11.51727 34.29288       12.09730 37.56556       
28.71089 33.58645       13.33920 62.68956 21.12462 58.63049 12.79058 4.059067 
24.69511 
1 1 1 18 9  -3  o 239.7348 7.954661 529.1679       34.90288 510.5818       
66.11899 536.3478       41.09513 232.9945 15.59505 241.0837 9.313525 -8.089203 
18.16446 
1 1 1 18 9  0   o 104.6226 7.368517 101.0985       14.01945 102.9371       
26.96070 100.4171       16.41297 104.2257 14.52851 104.0793 8.695834 0.1463776 
16.93208 
1 1 1 18 9  3   o 121.0040 5.807942 134.4292       12.86264 127.5164       
18.31784 141.1531       18.06583 117.3178 8.590775 123.5538 8.032648 -6.235962 
11.76116 
1 1 1 18 9  6   o 26.48355 9.761801 5.200197       6.236842 -1.854336      
8.742372 12.51174       8.900198 23.88460 10.46498 36.80350 11.72670 -12.91890 
15.71723 
1 1 1 18 9  9   o 48.00596 8.328783 22.65866       7.052542 21.53373       
10.30197 23.65087       9.675117 45.37777 12.15853 47.90121 11.23078 -2.523441 
16.55175 
1 1 1 18 9  12  o 33.83169 13.84058 15.74366       13.62054 15.74366       
13.62054 0.000000       0.000000 33.83169 13.84058 ?        ?        0.000000 
13.84058 
1 1 1 18 10 -13 o 26.76856 13.53637 58.64782       32.36761 0.000000       
0.000000 58.64782       32.36761 ?        ?        26.76856 13.53637 0.000000 
13.53637 
1 1 1 18 10 -10 o 57.56646 18.73384 44.27112       22.63014 -2.612025      
40.13762 66.12009       27.40052 41.41875 19.65261 68.85661 20.33615 -27.43787 
28.28046 
1 1 1 18 10 -7  o 89.62233 8.717224 76.01659       14.11795 60.79005       
27.32738 81.56010       16.48883 75.41985 19.61309 92.43271 9.900693 -17.01286 
21.97037 
1 1 1 18 10 -4  o 198.9005 7.719600 364.8671       28.10212 413.1802       
55.78618 348.4380       32.53120 209.0821 14.67102 194.0641 9.158967 15.01805 
17.29524 
1 1 1 18 10 -1  o 122.1191 7.444985 137.6688       16.56062 121.8247       
33.07888 142.9682       19.13073 112.8830 16.49785 124.3015 8.459366 -11.41852 
18.54022 
1 1 1 18 10 2   o 236.7383 6.548963 515.0412       28.37588 522.1847       
40.63608 508.2433       39.64152 237.8600 9.334305 234.6856 9.229015 3.174362 
13.12646 
1 1 1 18 10 5   o 136.5709 5.808142 171.6367       14.51791 195.8454       
20.78370 148.5688       20.28811 145.3486 7.841759 126.3077 8.831722 19.04098 
11.81069 
1 1 1 18 10 8   o 34.55909 10.09027 11.79517       6.780092 14.37543       
9.778766 9.406387       9.408922 38.21936 12.30395 33.05531 12.01920 5.164055 
17.20024 
1 1 1 18 10 11  o 31.64954 10.31450 10.87690       6.859168 9.364064       
9.752677 12.35768       9.648814 30.78767 12.00153 33.42914 12.16897 -2.641468 
17.09153 
1 1 1 18 11 -11 o 15.68370 7.333551 -3.811065      5.233226 -3.539013      
5.354826 -9.597888      24.69671 16.06328 7.479935 29.97570 14.52793 -13.91243 
16.34045 
1 1 1 18 11 -8  f 53.68689 12.61060 30.03304       12.18036 39.30698       
25.37987 27.25781       13.88374 58.01878 19.85990 50.48743 14.34849 7.531349 
24.50091 
1 1 1 18 11 -5  o 95.01802 8.657222 84.55526       14.89022 110.1361       
34.89767 78.86148       16.46417 104.6253 18.92078 91.38205 10.00760 13.24323 
21.40440 
1 1 1 18 11 -2  o 28.76372 11.58591 3.545356       9.373511 -22.38968      
23.34748 8.528980       10.23456 32.94460 15.43168 33.91259 12.50423 
-0.9679832     19.86183 
1 1 1 18 11 1   o 262.4787 13.51927 644.4208       64.72592 0.000000       
0.000000 644.4208       64.72592 ?        ?        262.4787 13.51927 0.000000 
13.51927 
1 1 1 18 11 4   o 160.0621 5.969242 235.7837       17.48703 247.0986       
25.13293 225.1657       24.34661 163.1867 8.443828 155.7220 8.575456 7.464661 
12.03481 
1 1 1 18 11 7   o 36.75470 10.15781 13.32955       7.060747 13.66181       
10.04464 13.00501       9.927206 37.84731 12.48906 37.13298 12.42209 0.7143250 
17.61491 
1 1 1 18 11 10  o 49.91375 8.812786 25.38346       7.756490 31.01924       
11.21810 20.22125       10.73641 53.30931 11.80869 42.41824 12.77699 10.89107 
17.39818 
1 1 1 18 11 13  o 16.45087 8.361053 -17.14362      13.42785 -17.14362      
13.42785 0.000000       0.000000 16.45087 8.361053 ?        ?        0.000000 
8.361053 
1 1 1 18 12 -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 18 12 -9  o 116.5886 8.744196 133.3845       18.52291 122.1007       
35.94705 137.4636       21.61316 97.79827 20.72662 116.9765 10.19710 -19.17820 
23.09921 
1 1 1 18 12 -6  o 67.54300 15.47334 47.08937       18.71751 0.000000       
0.000000 47.08937       18.71751 ?        ?        67.54300 15.47334 0.000000 
15.47334 
1 1 1 18 12 -3  o 65.74439 10.43478 41.19627       12.13654 22.75383       
28.43961 45.30273       13.41987 54.60281 20.69566 68.86901 11.01815 -14.26620 
23.44590 
1 1 1 18 12 0   o 138.3271 7.378530 176.8119       18.61290 181.0857       
36.50245 175.3103       21.63714 138.0724 14.66932 137.4903 8.642408 0.5821381 
17.02587 
1 1 1 18 12 3   f 189.1888 6.193783 329.6096       21.44667 322.8843       
30.72601 335.9991       29.94924 186.6009 8.996717 190.4629 8.591459 -3.862061 
12.44002 
1 1 1 18 12 6   o 145.6223 5.994226 196.7256       15.97605 191.8409       
22.79813 201.4388       22.39437 142.4525 8.787109 146.1811 8.405659 -3.728531 
12.16011 
1 1 1 18 12 9   o 38.22262 10.50676 15.16846       7.577940 15.37692       
10.80885 14.96695       10.62711 38.43923 12.96146 38.01325 12.85186 0.4259796 
18.25294 
1 1 1 18 12 12  o 24.56689 10.07481 8.242964       7.239001 14.81919       
10.62337 2.542419       9.890822 28.54002 11.99528 21.70414 10.12639 6.835880 
15.69810 
1 1 1 18 13 -10 o 54.88695 9.099298 31.96568       8.820638 29.21149       
10.89098 37.21652       15.03782 49.82465 12.07033 53.16479 14.87155 -3.340145 
19.15348 
1 1 1 18 13 -7  o 37.87610 13.66863 13.12023       12.13538 76.59844       
36.78467 5.367759       12.85507 77.94638 23.68863 32.57542 13.40006 45.37096 
27.21605 
1 1 1 18 13 -4  o 36.79926 15.16208 5.492309       16.49110 -12.91248      
29.01024 14.27912       20.04480 39.67310 18.08338 44.50640 17.24569 -4.833294 
24.98845 
1 1 1 18 13 -1  o 125.1107 7.662878 145.1835       17.46211 191.5257       
35.64830 130.5534       20.02972 141.7596 13.91924 118.2250 9.332605 23.53462 
16.75836 
1 1 1 18 13 2   o 199.0558 6.377726 365.3496       23.23535 375.2681       
33.31949 355.9603       32.41852 200.9720 9.058463 195.7366 9.049251 5.235336 
12.80409 
1 1 1 18 13 5   o 100.0527 6.378997 93.28912       11.62038 97.80974       
16.60007 88.94528       16.27223 101.5622 9.024385 96.70859 9.308322 4.853622 
12.96474 
1 1 1 18 13 8   o 30.69538 10.69214 8.700492       7.370590 10.97536       
10.86504 6.761117       10.03191 34.93154 12.88306 30.80200 12.12350 4.129536 
17.69046 
1 1 1 18 13 11  o 52.97076 15.17773 46.41119       15.47062 2.575688       
27.42318 66.87496       18.73690 29.03990 14.32713 62.68337 16.21092 -33.64347 
21.63471 
1 1 1 18 14 -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 18 14 -8  o 60.99546 12.75861 39.55336       13.78544 26.51694       
41.54545 41.16628       14.61337 51.71303 22.73166 61.90187 13.29520 -10.18884 
26.33421 
1 1 1 18 14 -5  o 40.68740 13.59037 15.79238       11.88211 65.82506       
34.17844 8.914124       12.67257 75.71648 22.79459 35.38866 13.71245 40.32781 
26.60122 
1 1 1 18 14 -2  o 58.11663 15.94432 33.98377       17.47099 38.76297       
31.22010 31.80473       21.08093 62.95657 22.00119 56.66563 18.04685 6.290939 
28.45595 
1 1 1 18 14 1   o 71.73214 7.818803 48.29719       10.09883 64.52784       
14.44461 32.77784       14.12455 82.52824 9.751456 57.52410 13.62551 25.00414 
16.75546 
1 1 1 18 14 4   o 49.79961 12.30945 24.76588       11.15544 20.39741       
14.84737 30.42865       16.90438 45.95059 15.18505 54.59171 15.93061 -8.641117 
22.00841 
1 1 1 18 14 7   o 48.54189 9.915732 23.52139       8.511742 31.86593       
12.59916 16.51518       11.54468 55.48991 12.68248 40.63072 13.38828 14.85920 
18.44156 
1 1 1 18 14 10  o 23.55105 9.944023 3.568811       7.355115 11.35607       
10.66527 -3.493561      10.15675 31.26612 12.43848 22.06237 10.28283 9.203751 
16.13854 
1 1 1 18 15 -9  o 26.43328 12.24296 -3.097013      14.05264 0.000000       
0.000000 -3.097013      14.05264 ?        ?        26.43328 12.24296 0.000000 
12.24296 
1 1 1 18 15 -6  o 39.05248 13.86638 14.12243       12.43900 -6.858736      
36.30227 16.91353       13.24055 44.03889 20.13358 41.74736 14.34259 2.291534 
24.71985 
1 1 1 18 15 -3  o 79.72552 14.14289 63.52596       19.88116 0.000000       
0.000000 63.52596       19.88116 ?        ?        79.72552 14.14289 0.000000 
14.14289 
1 1 1 18 15 0   o 81.46316 9.283392 62.94696       13.59407 150.2009       
30.23541 40.83998       15.21907 124.3338 13.50385 64.12756 13.39872 60.20622 
19.02313 
1 1 1 18 15 3   o 44.25534 14.52794 18.79812       13.59851 -19.24726      
22.25981 41.45036       17.17616 31.94294 14.99609 63.79743 14.96804 -31.85449 
21.18785 
1 1 1 18 15 6   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 18 15 9   o 43.23367 10.85638 21.16614       8.578290 20.72585       
12.81890 21.52322       11.54407 40.35365 14.09814 41.59912 13.36601 -1.245472 
19.42699 
1 1 1 18 16 -7  o 33.46692 13.39029 8.623497       12.42929 4.900104       
40.63054 9.007910       13.05515 44.85273 20.78956 34.12881 13.69913 10.72392 
24.89723 
1 1 1 18 16 -4  o 46.03033 13.79303 21.23630       12.53585 -18.66207      
35.60660 26.88141       13.39335 41.74912 19.38972 51.38613 13.90338 -9.637009 
23.85928 
1 1 1 18 16 -1  o 87.72174 9.299769 73.03362       14.70326 88.97767       
32.93779 69.06583       16.43123 91.61516 20.18794 84.74121 10.84280 6.873947 
22.91549 
1 1 1 18 16 2   o 32.32563 11.25195 9.075158       8.161901 -4.514950      
11.37967 23.47281       11.71289 25.77690 11.57793 48.50267 12.95087 -22.72578 
17.37163 
1 1 1 18 16 5   o 65.10167 8.495616 40.70672       9.881350 61.87374       
14.44167 22.07386       13.54963 79.77751 10.11818 46.54498 14.41927 33.23254 
17.61513 
1 1 1 18 16 8   o 62.21261 8.804534 39.68456       9.745254 42.65374       
14.46281 37.21542       13.18886 60.49230 13.41462 56.78483 12.97403 3.707474 
18.66219 
1 1 1 18 17 -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 18 17 -5  o 39.06071 14.02797 14.36350       12.76509 50.37788       
38.70232 9.967396       13.52175 63.52966 24.12747 36.08377 14.11338 27.44589 
27.95215 
1 1 1 18 17 -2  o 47.24559 13.60368 22.34526       12.40079 46.52787       
32.42643 18.20265       13.42098 65.86278 22.44868 43.59381 14.43871 22.26897 
26.69119 
1 1 1 18 17 1   o 52.43090 10.32398 26.86788       9.554422 37.17885       
13.85047 17.50666       13.19718 61.08683 12.79796 42.99746 14.32149 18.08938 
19.20658 
1 1 1 18 17 4   o 30.95221 11.28528 7.939320       8.303100 21.90683       
11.87195 -5.434510      11.61691 46.34932 13.30025 25.35293 11.51238 20.99640 
17.59067 
1 1 1 18 17 7   o 64.09077 8.882760 41.65626       10.13948 42.20353       
14.64801 41.15280       14.04949 60.84316 13.50631 60.43697 13.08085 0.4061928 
18.80237 
1 1 1 18 18 -6  o 30.84970 14.56931 -11.20150      21.57468 -47.03021      
41.56286 2.013240       25.24174 34.89754 17.29345 36.88850 16.83500 -1.990959 
24.13464 
1 1 1 18 18 -3  o 26.38523 11.77874 -3.125427      11.58726 -14.27789      
36.35327 -1.864257      12.22489 42.16941 19.58726 27.78693 12.26774 14.38248 
23.11187 
1 1 1 18 18 0   o 106.2915 8.783010 107.2401       16.93332 110.0008       
23.05435 104.0061       24.95282 106.0053 12.09952 102.1391 13.69280 3.866219 
18.27269 
1 1 1 18 18 3   o 68.21213 10.83467 46.05367       13.07424 56.02431       
17.56485 33.66644       19.57807 73.98432 13.46786 55.78302 17.34112 18.20131 
21.95672 
1 1 1 18 18 6   o 36.03661 11.69899 13.79244       8.827303 19.08705       
13.25191 9.569336       11.83525 41.21680 14.33796 33.22658 13.13937 7.990215 
19.44788 
1 1 1 18 19 -4  o 31.78148 14.68664 -7.446747      20.05373 -39.41389      
40.94275 2.642798       23.00175 37.21283 18.18409 37.29877 16.62709 
-0.8594513E-01 24.63983 
1 1 1 18 19 -1  o 70.44659 11.96181 50.11601       14.87129 52.02862       
37.42869 49.75747       16.20534 64.99969 23.92064 69.49943 13.22312 -4.499733 
27.33217 
1 1 1 18 19 2   o 54.66753 10.52012 30.01081       10.14380 26.96030       
14.72267 32.76758       13.99591 50.18869 14.92711 55.65468 13.80662 -5.465984 
20.33325 
1 1 1 18 19 5   o 35.25169 11.75846 12.99381       8.895049 3.865799       
12.98201 21.07144       12.21225 30.36368 13.02826 43.21339 13.73297 -12.84970 
18.92961 
1 1 1 18 20 -2  o 31.82305 14.52841 -4.960681      18.81980 16.15010       
34.82771 -13.66732      22.36650 47.07720 20.74928 31.77008 14.95202 15.30712 
25.57529 
1 1 1 18 20 1   o 31.61669 14.22218 -2.710510      17.24473 -32.26820      
31.27585 10.20065       20.67076 33.83950 16.38799 39.74527 16.72002 -5.905773 
23.41208 
1 1 1 19 1  -15 o 23.69385 11.92648 53.79425       23.52943 79.63412       
46.36592 44.83162       27.30684 20.84543 10.81609 21.66649 11.08909 
-0.8210678     15.49050 
1 1 1 19 1  -12 o 36.30328 15.37347 12.92346       17.66252 4.395415       
32.92948 16.36792       20.92765 37.90934 17.93277 38.73328 16.57833 
-0.8239479     24.42182 
1 1 1 19 1  -9  o 35.02340 9.684258 11.84309       6.415864 14.65017       
6.906475 -5.835474      17.33215 38.80568 9.739417 32.10604 14.36383 6.699642 
17.35442 
1 1 1 19 1  -6  o 169.6964 7.484877 264.8005       23.24693 261.6878       
29.16242 270.2263       38.50255 168.1853 9.512859 170.2701 12.44113 -2.084793 
15.66129 
1 1 1 19 1  -3  o 168.5559 8.658387 261.2159       26.62078 265.0303       
38.94651 257.8710       36.47031 169.3397 12.65765 167.1080 12.00431 2.231674 
17.44476 
1 1 1 19 1  0   o 385.0817 10.16135 1359.908       71.61644 1339.306       
89.73342 1396.057       118.8611 381.9114 12.83758 389.4651 16.67488 -7.553680 
21.04413 
1 1 1 19 1  3   o 518.6730 10.78163 2469.761       102.3497 2335.749       
148.8845 2589.838       140.9313 503.4039 16.15937 530.4439 14.51642 -27.04001 
21.72215 
1 1 1 19 1  6   o 41.39447 9.236430 16.41371       6.820042 7.690076       
11.87642 20.70584       8.330539 34.78676 13.32867 46.48074 10.08252 -11.69398 
16.71259 
1 1 1 19 1  9   o 52.12677 8.330996 25.89524       7.680513 24.13808       
8.933087 30.87635       15.04036 49.86795 10.13304 55.60072 14.59486 -5.732761 
17.76762 
1 1 1 19 1  12  o 42.13180 10.52577 19.52444       8.093146 15.65571       
8.970867 36.44308       18.76001 37.17286 11.76563 50.98628 17.07636 -13.81342 
20.73721 
1 1 1 19 1  15  o 16.71976 8.107432 0.5578215      7.716426 0.7846269E-02  
8.106831 5.858914       25.16878 16.68135 8.138273 19.20221 9.871440 -2.520861 
12.79362 
1 1 1 19 2  -16 o 12.04261 6.266591 -1.150475      22.06510 78.79741       
51.65506 -18.99431      24.40358 12.44218 6.473436 11.76640 6.126195 0.6757793 
8.912667 
1 1 1 19 2  -13 o 40.93746 17.12611 34.97715       21.49720 49.61539       
39.74182 28.92249       25.55926 38.92020 18.75566 37.13536 16.94490 1.784840 
25.27656 
1 1 1 19 2  -10 o 85.24657 7.253729 68.51061       11.20981 64.57645       
12.62806 83.13345       24.34590 82.29452 8.506894 89.83138 15.35966 -7.536858 
17.55809 
1 1 1 19 2  -7  f 131.5950 12.75379 163.5399       30.33204 163.5399       
30.33204 0.000000       0.000000 131.5950 12.75379 ?        ?        0.000000 
12.75379 
1 1 1 19 2  -4  o 291.9720 8.806363 782.9498       47.05939 776.9077       
59.27637 793.2499       77.39383 290.5271 11.14773 292.9948 14.43238 -2.467682 
18.23638 
1 1 1 19 2  -1  o 351.3373 9.642119 1132.215       62.00192 1125.282       
77.99372 1144.122       102.2019 350.0202 12.17470 352.4902 15.84176 -2.470001 
19.97960 
1 1 1 19 2  2   o 161.3773 8.198262 239.3850       24.13480 243.5580       
34.89152 235.5566       33.41957 162.3963 11.82023 159.7314 11.50858 2.664917 
16.49743 
1 1 1 19 2  5   o 17.57334 8.002320 -3.626261      5.663542 3.359256       
10.52417 -6.473979      6.719501 30.08649 12.22089 17.87654 8.342569 12.20996 
14.79691 
1 1 1 19 2  8   o 64.72166 6.270565 38.96961       7.334721 53.56637       
10.02429 22.14998       10.76053 75.78667 7.317926 47.64050 12.26717 28.14617 
14.28410 
1 1 1 19 2  11  o 18.89049 8.543372 -2.713990      6.320870 -0.2228479     
7.017531 -13.42493      14.55120 21.73775 9.453174 24.92842 11.82957 -3.190670 
15.14270 
1 1 1 19 2  14  o 25.13572 10.45317 8.546109       7.941360 2.163952       
8.428603 59.00812       23.70031 21.07827 9.660382 39.07961 17.17392 -18.00134 
19.70448 
1 1 1 19 3  -14 o 21.86660 10.97797 -8.997217      19.27442 -46.64791      
38.33673 3.739393       22.29746 22.52534 11.60901 24.27490 12.13139 -1.749559 
16.79106 
1 1 1 19 3  -11 o 62.02596 17.04730 46.90155       19.95094 50.27152       
34.74864 45.24435       24.36755 57.94619 22.63571 58.43015 19.46042 
-0.4839668     29.85102 
1 1 1 19 3  -8  o 128.1439 8.003397 152.7862       18.67676 154.2693       
22.93946 149.8698       32.16703 128.2295 9.849586 124.6817 14.35842 3.547775 
17.41202 
1 1 1 19 3  -5  o 156.7787 9.374020 227.4084       26.77482 209.5901       
39.85239 242.0686       36.14861 149.2643 14.78215 161.1420 12.35073 -11.87778 
19.26273 
1 1 1 19 3  -2  o 495.2885 12.23921 2256.997       110.9481 2273.375       
138.4211 2227.569       185.5445 496.3507 15.23720 489.6097 20.70569 6.740967 
25.70793 
1 1 1 19 3  1   o 291.8159 7.504957 780.6660       40.08349 737.8516       
60.82288 813.5364       53.29363 283.3398 11.72873 297.7122 9.780706 -14.37247 
15.27172 
1 1 1 19 3  4   o 243.7926 6.860884 545.4464       30.61322 524.4002       
47.55204 560.3433       40.00644 238.5297 10.89227 246.8667 8.854395 -8.337051 
14.03716 
1 1 1 19 3  7   o 147.0280 5.352154 198.6647       14.40248 214.3777       
19.82198 181.0921       20.96216 152.4865 7.102437 139.7363 8.232683 12.75015 
10.87298 
1 1 1 19 3  10  o 62.08691 8.242727 37.05576       9.135015 41.91933       
10.61707 23.19154       17.92565 65.78813 9.057732 47.96255 16.67625 17.82558 
18.97735 
1 1 1 19 3  13  o 21.48135 10.20888 -5.328898      10.91557 -5.328898      
10.91557 0.000000       0.000000 21.48135 10.20888 ?        ?        0.000000 
10.20888 
1 1 1 19 4  -15 o 15.13843 7.837339 -11.68034      20.90777 -47.82872      
46.06868 -2.303510      23.46331 15.39991 8.019667 15.65091 8.108762 
-0.2510052     11.40470 
1 1 1 19 4  -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 19 4  -9  o 54.27884 11.08569 29.01662       10.64059 24.16411       
12.39583 42.60430       20.74270 49.05927 13.41824 63.87209 17.31120 -14.81282 
21.90266 
1 1 1 19 4  -6  o 96.37139 9.242245 86.64611       16.10180 70.62303       
20.49926 112.4568       26.01744 85.93047 13.47746 108.9135 13.33016 -22.98306 
18.95614 
1 1 1 19 4  -3  o 186.7885 7.945275 320.4784       27.16236 330.3250       
35.46291 306.5030       42.24872 189.1243 10.28381 181.6978 12.78594 7.426498 
16.40844 
1 1 1 19 4  0   o 212.4831 6.869116 413.9669       26.71367 303.5287       
41.55240 491.7678       34.87618 181.1010 12.61500 231.4936 8.231548 -50.39259 
15.06309 
1 1 1 19 4  3   o 84.95212 6.727202 66.63153       10.37411 90.81056       
17.59598 53.74913       12.84376 98.84972 9.857361 75.86034 9.455878 22.98938 
13.65947 
1 1 1 19 4  6   o 323.9185 7.431664 966.6995       44.05856 930.5874       
62.39758 1002.605       62.21922 316.6384 10.76703 328.8431 10.33778 -12.20474 
14.92644 
1 1 1 19 4  9   o 32.64855 9.411327 10.28917       5.932213 8.057663       
8.075549 12.90478       8.742975 31.13157 11.15996 36.79580 11.61191 -5.664230 
16.10531 
1 1 1 19 4  12  o 12.46444 6.236269 -14.89906      5.969116 -15.03836      
6.489453 -14.13343      15.21393 13.26842 6.617433 23.48096 11.38551 -10.21254 
13.16891 
1 1 1 19 4  15  o 20.25697 9.580108 18.56308       9.387625 15.14332       
9.947819 46.38676       28.37511 18.58418 9.055254 17.28938 8.956418 1.294796 
12.73637 
1 1 1 19 5  -13 o 36.99973 16.51726 33.80946       22.78575 -14.89989      
42.85929 53.00114       26.90267 29.11126 14.80956 41.52438 18.27170 -12.41312 
23.51974 
1 1 1 19 5  -10 o 52.35836 10.91401 28.06376       10.11972 22.37239       
11.29348 51.25316       22.79629 45.94690 12.90023 65.91677 18.26497 -19.96987 
22.36124 
1 1 1 19 5  -7  o 152.3630 8.537338 215.7963       23.71146 197.5337       
30.34325 244.4391       38.00040 144.8137 11.54430 160.5813 13.04229 -15.76755 
17.41758 
1 1 1 19 5  -4  o 137.5202 17.57395 180.4776       43.22121 180.4776       
43.22121 0.000000       0.000000 137.5202 17.57395 ?        ?        0.000000 
17.57395 
1 1 1 19 5  -1  o 186.1600 6.754605 317.9607       23.01413 246.8706       
36.78620 363.6796       29.50042 163.0738 12.41850 198.9819 8.100396 -35.90811 
14.82685 
1 1 1 19 5  2   o 189.0614 6.527252 327.9807       22.58611 288.0107       
36.12012 353.6435       28.94246 176.3532 11.24936 196.1808 8.060658 -19.82761 
13.83916 
1 1 1 19 5  5   o 244.1187 6.068790 547.4966       27.11512 530.6716       
36.80350 567.4723       40.10157 239.9133 8.381591 247.9902 8.835243 -8.076889 
12.17837 
1 1 1 19 5  8   o 111.8443 5.455777 115.3348       11.16809 118.6638       
15.54374 111.7824       16.05689 112.8153 7.571889 109.3393 8.080993 3.476074 
11.07411 
1 1 1 19 5  11  o 40.05456 10.77665 17.49087       8.073482 21.08796       
9.037410 3.275584       17.96578 43.75690 11.22872 32.69260 14.62531 11.06429 
18.43864 
1 1 1 19 5  14  o 33.79227 12.19017 25.27880       9.650775 21.26200       
10.38566 50.68659       26.12023 29.07685 12.01160 26.34632 13.16112 2.730526 
17.81836 
1 1 1 19 6  -14 o 19.17441 9.808027 -3.346956      21.07233 25.39529       
47.06176 -10.55446      23.56678 20.61608 10.70157 18.86014 9.693313 1.755943 
14.43897 
1 1 1 19 6  -11 o 33.38757 15.01932 4.119356       19.23404 38.64261       
36.71753 -8.936706      22.57999 48.04491 21.23363 31.06057 14.73853 16.98434 
25.84746 
1 1 1 19 6  -8  o 46.63475 13.64593 21.46986       12.38832 21.81835       
15.82291 20.91789       19.91362 47.65214 15.67254 48.46336 17.50639 
-0.8112183     23.49685 
1 1 1 19 6  -5  o 219.0838 9.973439 444.2370       39.99112 402.7468       
58.95561 479.5984       54.42738 206.3363 15.72988 226.3216 13.19687 -19.98529 
20.53257 
1 1 1 19 6  -2  f 25.25657 11.32463 -4.943086      10.83751 -2.112674      
15.70890 -7.513776      14.97083 32.70362 14.18261 29.32447 13.21555 3.379148 
19.38549 
1 1 1 19 6  1   o 139.6802 6.402145 179.0609       16.36699 170.1325       
27.02772 184.2309       20.56678 135.3369 11.00687 141.3472 7.982718 -6.010300 
13.59687 
1 1 1 19 6  4   o 164.2044 6.347616 247.7000       19.07673 241.9535       
31.47300 251.0374       23.98485 161.3705 10.71723 165.1277 7.936129 -3.757156 
13.33571 
1 1 1 19 6  7   o 16.99823 7.696751 -2.866990      5.147855 -2.284463      
7.073304 -3.523021      7.506309 20.96124 9.288966 20.87077 9.386250 
0.9046555E-01  13.20555 
1 1 1 19 6  10  o 57.85744 7.505785 32.60045       7.760831 41.09394       
10.86671 23.75821       11.08757 63.94206 9.580471 46.88938 12.63477 17.05268 
15.85632 
1 1 1 19 6  13  o 25.97702 10.57385 8.354378       7.899560 13.00655       
8.519894 -20.14775      21.08847 30.06275 11.34355 22.78152 11.44357 7.281239 
16.11308 
1 1 1 19 7  -12 o 46.10708 18.41359 42.11030       23.45636 43.04405       
42.61116 41.70433       28.09643 40.55351 19.51196 43.52087 18.92062 -2.967365 
27.17916 
1 1 1 19 7  -9  o 114.0141 9.744513 126.5902       20.13888 115.5084       
25.44992 145.1530       32.93844 106.1271 13.40116 116.7712 15.81924 -10.64406 
20.73257 
1 1 1 19 7  -6  o 112.6918 9.683952 118.8382       19.77944 99.30124       
25.94787 145.9361       30.55910 101.5595 14.36000 123.6864 13.73100 -22.12690 
19.86832 
1 1 1 19 7  -3  o 95.99709 7.451515 85.25872       12.98956 94.23544       
23.21542 81.16762       15.67245 99.91602 13.00311 93.36311 9.295354 6.552917 
15.98388 
1 1 1 19 7  0   o 116.4378 6.810762 124.9349       14.45114 104.1476       
24.67747 135.7839       17.82771 105.2090 13.09929 121.2406 8.080419 -16.03157 
15.39105 
1 1 1 19 7  3   o 182.9738 6.923376 307.7059       23.18544 285.4175       
42.03304 317.4532       27.79666 174.7464 13.24075 185.6908 8.178884 -10.94438 
15.56315 
1 1 1 19 7  6   o 33.38848 9.694887 10.57167       6.274568 6.380809       
8.872757 14.76409       8.874402 30.55445 11.56476 39.37324 11.55773 -8.818789 
16.35007 
1 1 1 19 7  9   o 72.40112 6.453694 49.54514       8.462224 38.67419       
11.68698 61.52581       12.26900 62.19172 10.65049 79.85176 8.526763 -17.66004 
13.64326 
1 1 1 19 7  12  o 28.16441 11.17029 8.129751       8.577079 3.561287       
9.437351 29.81641       20.56181 25.24351 10.97010 41.27353 16.95908 -16.03001 
20.19786 
1 1 1 19 8  -13 o 30.36090 14.70217 47.80840       25.15962 87.62219       
49.67914 34.07421       29.17822 27.59909 14.17780 26.92755 13.51716 0.6715374 
19.58886 
1 1 1 19 8  -10 o 41.72842 14.54890 19.58216       13.64841 20.62332       
16.35805 17.19679       24.75997 42.64081 15.79149 42.43244 18.09365 0.2083702 
24.01564 
1 1 1 19 8  -7  o 55.28075 14.57106 30.68337       14.95112 32.86230       
20.73391 28.32307       21.57958 57.15566 17.85845 54.10649 18.31376 3.049171 
25.57964 
1 1 1 19 8  -4  o 160.2641 6.928105 236.3666       20.32166 261.0061       
34.72170 223.5290       25.06258 167.2408 11.41173 155.3317 8.852367 11.90913 
14.44272 
1 1 1 19 8  -1  o 39.28042 13.43977 13.18389       11.62297 7.614531       
22.28441 15.26516       13.62270 43.67909 17.76725 42.31473 14.54749 1.364361 
22.96311 
1 1 1 19 8  2   o 46.88103 12.89132 21.04948       11.40564 17.52019       
17.16875 23.83748       15.25954 46.09492 16.29884 50.32005 15.24938 -4.225132 
22.32030 
1 1 1 19 8  5   o 71.46106 6.630661 47.42722       8.573503 50.02858       
12.33280 44.99427       11.92692 72.87755 9.469909 68.99887 9.713354 3.878677 
13.56571 
1 1 1 19 8  8   o 16.80951 7.762923 -4.245000      5.589501 -0.6933537     
7.802630 -7.988858      8.010983 22.95175 9.974509 19.05810 8.962831 3.893650 
13.40982 
1 1 1 19 8  11  o 29.78652 11.28167 8.592999       8.447250 11.73640       
9.494447 -3.345183      18.50288 33.12597 12.06930 29.95290 13.93316 3.173061 
18.43369 
1 1 1 19 8  14  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 19 9  -11 o 32.82655 9.996620 11.83428       6.545928 9.632813       
6.767628 43.79344       25.78566 30.03383 10.25547 49.95218 19.50295 -19.91835 
22.03497 
1 1 1 19 9  -8  o 130.0430 10.30216 164.8649       24.31949 161.1990       
32.24717 169.6996       37.03331 125.1169 14.34106 126.3339 16.40349 -1.217010 
21.78854 
1 1 1 19 9  -5  o 110.6149 7.723965 113.6650       15.53916 130.2898       
28.25151 106.4539       18.60653 116.7974 13.46245 106.5827 9.642707 10.21474 
16.55957 
1 1 1 19 9  -2  o 171.9908 7.390505 272.2038       23.26417 247.1108       
45.43352 281.1210       27.08423 161.6617 15.54711 174.6335 8.473844 -12.97179 
17.70646 
1 1 1 19 9  1   o 190.3318 11.89900 337.2186       41.24250 0.000000       
0.000000 337.2186       41.24250 ?        ?        190.3318 11.89900 0.000000 
11.89900 
1 1 1 19 9  4   o 161.3342 5.910480 239.3321       17.45249 247.3459       
25.08192 231.8103       24.29975 163.4043 8.415235 158.1736 8.424171 5.230621 
11.90726 
1 1 1 19 9  7   o 28.24915 11.23092 4.420265       8.689740 -22.12957      
13.19871 24.73366       11.54495 21.50715 10.46873 49.66169 12.66281 -28.15454 
16.42988 
1 1 1 19 9  10  o 20.54128 8.910485 0.1014716      6.203868 1.257553       
9.030312 -0.9318948     8.537596 25.01311 10.80027 23.01054 10.20079 2.002571 
14.85604 
1 1 1 19 9  13  o 19.28101 9.074542 2.370503       8.239643 2.365299       
8.872595 2.403123       22.21367 19.51859 9.255097 21.65724 10.98074 -2.138651 
14.36083 
1 1 1 19 10 -12 o 26.13466 12.89765 3.061326       22.28177 1.115930       
43.11937 3.770045       26.02589 27.49990 14.06369 26.69124 13.30236 0.8086643 
19.35820 
1 1 1 19 10 -9  o 28.89133 13.09222 -3.696684      14.92874 8.796571       
20.19653 -18.74450      22.16541 38.32290 16.34135 30.14688 14.38865 8.176018 
21.77322 
1 1 1 19 10 -6  o 81.08502 9.380240 62.53560       13.66375 66.20885       
26.21520 61.16550       16.01048 79.69193 18.35233 79.51102 11.32170 0.1809082 
21.56360 
1 1 1 19 10 -3  f 252.1055 8.162846 586.9299       37.66451 624.9426       
72.32264 572.7834       44.11974 256.7366 15.46356 248.5872 9.697189 8.149445 
18.25259 
1 1 1 19 10 0   o 204.9004 9.451189 387.9287       35.44359 442.2593       
52.95534 343.8384       47.70449 217.3494 13.37695 191.4365 13.70595 25.91287 
19.15191 
1 1 1 19 10 3   f 200.5679 6.211652 370.0745       22.80221 370.2285       
32.74636 369.9296       31.77019 200.0465 8.943833 200.0291 8.677970 
0.1734924E-01  12.46192 
1 1 1 19 10 6   o 105.8616 6.003195 104.0073       11.58346 100.2717       
16.43294 107.6966       16.33051 103.1159 8.791219 107.0234 8.404653 -3.907539 
12.16239 
1 1 1 19 10 9   o 68.18319 7.292007 44.88886       8.958731 33.59481       
12.76069 55.86594       12.58035 55.97417 12.74195 74.94153 9.377234 -18.96736 
15.82055 
1 1 1 19 10 12  o 21.03731 9.670777 1.175499       8.534528 -4.355544      
9.301420 30.62890       21.46414 19.18860 9.202003 32.78981 15.16726 -13.60121 
17.74042 
1 1 1 19 11 -10 o 37.37374 10.69103 15.33282       7.682028 10.65484       
9.188114 26.19812       14.00290 32.19474 11.85122 45.84553 14.71979 -13.65079 
18.89771 
1 1 1 19 11 -7  o 30.77449 12.41445 5.372485       10.77962 -16.93753      
22.75520 11.82776       12.24019 32.22457 15.13910 36.93990 13.66403 -4.715328 
20.39358 
1 1 1 19 11 -4  o 79.52772 9.486850 59.76396       13.53604 100.7792       
31.93775 50.78328       14.94467 100.2869 18.06452 72.63115 11.63507 27.65572 
21.48724 
1 1 1 19 11 -1  o 133.8921 7.465031 165.8054       18.22063 146.9558       
37.30864 171.7094       20.88005 123.3030 16.98266 136.0682 8.425744 -12.76517 
18.95795 
1 1 1 19 11 2   o 87.51757 7.960061 71.31813       12.61090 52.19847       
25.03193 77.82140       14.59891 72.32128 18.75379 91.27359 8.850313 -18.95231 
20.73723 
1 1 1 19 11 5   f 95.04202 6.279476 83.94165       10.86158 66.77505       
15.45293 100.7040       15.26989 83.59206 10.31943 103.6359 8.115218 -20.04388 
13.12812 
1 1 1 19 11 8   o 32.56601 10.34580 10.40128       6.931429 1.536144       
9.902913 18.91583       9.705124 26.84943 11.44569 42.71072 11.94711 -15.86129 
16.54501 
1 1 1 19 11 11  o 17.50247 8.188420 -3.645022      6.539597 -7.562706      
9.267014 0.2413215      9.229873 19.12705 9.175791 22.59688 10.26120 -3.469830 
13.76544 
1 1 1 19 12 -11 o 24.08336 11.49449 -1.883071      14.14450 0.000000       
0.000000 -1.883071      14.14450 ?        ?        24.08336 11.49449 0.000000 
11.49449 
1 1 1 19 12 -8  o 114.1423 9.324636 127.3233       19.30976 132.9850       
49.22908 126.2938       20.99202 95.46619 26.97942 112.9268 10.26883 -17.46066 
28.86760 
1 1 1 19 12 -5  o 47.57962 15.66186 22.21122       15.80013 0.000000       
0.000000 22.21122       15.80013 ?        ?        47.57962 15.66186 0.000000 
15.66186 
1 1 1 19 12 -2  o 28.20796 11.60220 2.615488       9.635660 -19.67496      
24.51952 6.686569       10.47870 34.45230 16.03053 32.35268 12.48784 2.099613 
20.32054 
1 1 1 19 12 1   o 135.9733 7.272621 171.2389       18.03334 209.8012       
35.93102 158.2549       20.84941 148.5604 13.35752 130.3381 8.791425 18.22235 
15.99101 
1 1 1 19 12 4   o 26.17690 10.98635 1.371084       8.890816 4.035654       
11.92768 -1.960384      13.33706 31.58640 12.94043 29.53470 12.93351 2.051702 
18.29563 
1 1 1 19 12 7   o 32.72933 10.48348 10.32532       7.105962 12.74849       
10.20543 8.044931       9.900217 36.64638 12.59177 32.10565 12.20063 4.540730 
17.53306 
1 1 1 19 12 10  o 16.63787 7.899598 -6.139760      6.505889 -4.385892      
10.02046 -7.417853      8.554013 22.05800 10.25831 18.99400 9.029856 3.064005 
13.66643 
1 1 1 19 13 -9  o 43.60698 14.27844 22.91592       13.13855 -19.56537      
28.96179 33.92400       14.74288 32.28152 15.66561 52.61726 14.72732 -20.33575 
21.50128 
1 1 1 19 13 -6  o 51.84474 13.47587 27.68737       12.90494 47.81486       
36.24112 24.76468       13.81015 64.60669 23.57398 48.97954 14.42938 15.62715 
27.63946 
1 1 1 19 13 -3  o 70.55064 10.71625 48.04686       13.40211 35.72002       
31.76914 50.71554       14.78183 60.82679 22.09038 72.22745 11.57270 -11.40066 
24.93817 
1 1 1 19 13 0   o 172.1994 7.581821 274.9937       23.89536 280.2895       
47.31826 273.1808       27.68474 169.8033 15.39290 170.9959 8.876515 -1.192596 
17.76890 
1 1 1 19 13 3   o 169.0920 6.242710 264.6818       19.31989 274.5414       
27.82119 255.4988       26.84960 170.9803 8.921326 164.9258 8.928143 6.054520 
12.62148 
1 1 1 19 13 6   o 70.18194 10.80544 48.48739       13.43428 51.61935       
17.69021 44.22013       20.64901 70.81537 14.14392 63.93062 17.24906 6.884747 
22.30651 
1 1 1 19 13 9   o 31.13183 10.87136 9.945311       7.622041 12.43607       
10.94130 7.596889       10.62408 34.48739 12.88655 30.46863 12.31279 4.018766 
17.82324 
1 1 1 19 14 -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 19 14 -7  o 119.5389 9.175431 139.1405       19.92130 168.1360       
51.84715 134.1183       21.57767 110.6785 26.03126 116.5188 10.22141 -5.840294 
27.96612 
1 1 1 19 14 -4  o 33.41651 13.09256 7.269559       11.65170 40.81970       
34.10448 2.835997       12.39769 62.72411 22.87133 31.04694 12.99862 31.67717 
26.30707 
1 1 1 19 14 -1  o 76.22284 9.506012 55.33980       12.97323 76.92554       
29.30473 50.07813       14.46825 85.81261 19.14496 71.84784 11.38190 13.96477 
22.27279 
1 1 1 19 14 2   o 144.4611 9.810322 197.4796       25.78463 211.2461       
40.56371 188.1456       33.40103 146.0347 15.40921 139.1127 13.27981 6.922028 
20.34201 
1 1 1 19 14 5   o 55.67456 15.54246 32.29943       16.44244 32.29943       
16.44244 0.000000       0.000000 55.67456 15.54246 ?        ?        0.000000 
15.54246 
1 1 1 19 14 8   o 56.14053 12.77142 34.78183       12.82690 55.12016       
22.38865 24.84412       15.64997 65.58324 18.07268 45.89523 15.59569 19.68802 
23.87147 
1 1 1 19 15 -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 19 15 -5  o 47.52394 13.95505 23.17713       12.93575 13.93079       
37.53964 24.42299       13.77971 51.13993 22.05110 48.66616 14.43363 2.473774 
26.35490 
1 1 1 19 15 -2  o 20.42342 9.946284 -20.50154      11.95764 0.000000       
0.000000 -20.50154      11.95764 ?        ?        20.42342 9.946284 0.000000 
9.946284 
1 1 1 19 15 1   o 34.08590 12.56723 9.185417       10.33770 24.80253       
23.01563 5.238476       11.57052 52.00938 18.81546 32.01166 12.87998 19.99771 
22.80165 
1 1 1 19 15 4   o 51.43169 10.02343 25.93719       9.096195 15.08335       
12.99342 36.36900       12.73830 40.56664 14.19259 60.45193 11.93671 -19.88529 
18.54494 
1 1 1 19 15 7   f 17.50451 8.300153 -7.549373      7.136376 9.909813       
10.94670 -20.45400      9.411177 33.50611 12.80620 16.53032 8.198195 16.97580 
15.20557 
1 1 1 19 16 -6  o 49.17355 15.92720 27.51971       16.36716 82.08940       
45.74446 19.50821       17.52748 70.61118 26.35634 43.30891 16.28521 27.30227 
30.98169 
1 1 1 19 16 -3  o 27.19462 11.94019 -1.713795      11.43346 9.899412       
33.21623 -3.274698      12.17761 48.76007 20.87840 27.24451 12.12504 21.51556 
24.14382 
1 1 1 19 16 0   o 20.53238 9.727760 -11.06955      9.762319 12.96859       
24.93542 -15.42097      10.60918 46.28614 18.80729 20.15345 9.706551 26.13268 
21.16438 
1 1 1 19 16 3   o 54.75977 9.822598 29.26150       9.482861 40.20882       
13.68981 19.16332       13.14816 63.50786 12.22135 44.17384 14.27192 19.33403 
18.78960 
1 1 1 19 16 6   o 21.74179 9.660822 -1.616694      7.701028 6.138932       
11.31966 -8.299274      10.50744 31.06793 12.65309 22.10867 10.35485 8.959263 
16.35003 
1 1 1 19 17 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 19 17 -4  o 28.60836 12.30925 1.188273       11.64680 -0.5292584E-01 
37.11077 1.323882       12.26655 44.99450 20.48720 29.32509 12.62502 15.66940 
24.06484 
1 1 1 19 17 -1  o 39.75826 13.71133 14.70020       12.10628 -23.26581      
28.85418 22.81150       13.33696 35.90127 16.92252 47.46776 14.22765 -11.56649 
22.10877 
1 1 1 19 17 2   o 65.00919 8.902234 40.71285       10.31384 61.09403       
15.06030 22.71136       14.15380 79.09426 10.67633 47.26667 14.75280 31.82759 
18.21069 
1 1 1 19 17 5   f 55.09849 9.866334 30.69336       9.584186 46.65193       
14.07521 16.89729       13.08686 66.90168 11.93264 40.44757 14.23774 26.45411 
18.57690 
1 1 1 19 18 -5  o 27.80000 13.48147 -23.21654      21.34943 0.000000       
0.000000 -23.21654      21.34943 ?        ?        27.80000 13.48147 0.000000 
13.48147 
1 1 1 19 18 -2  o 39.60031 16.12523 10.89828       18.38040 3.739049       
32.58693 14.23867       22.25914 44.24681 19.75260 43.37223 17.71274 0.8745766 
26.53123 
1 1 1 19 18 1   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 19 18 4   o 55.17459 10.21122 31.04221       9.931801 28.28382       
14.33217 33.59056       13.77573 50.25826 14.66933 55.38132 13.67279 -5.123070 
20.05330 
1 1 1 19 19 -3  o 33.06882 15.05059 -2.902689      20.00062 -29.98313      
39.32882 6.544023       23.22862 37.50536 18.21321 38.54124 16.96821 -1.035873 
24.89259 
1 1 1 19 19 0   o 47.87368 17.16972 24.89523       19.11708 28.65751       
34.23466 23.19046       23.04476 52.25764 21.71562 47.50801 18.46819 4.749634 
28.50688 
1 1 1 19 19 3   o 39.15409 15.13824 14.78477       15.41861 58.68325       
29.76744 -1.311275      18.02504 64.94514 21.50305 32.24873 14.52026 32.69641 
25.94646 
1 1 1 20 1  -14 o 25.06483 12.38457 7.550329       20.75974 74.09785       
40.69529 -15.85906      24.13644 30.40259 15.35066 22.41463 11.37337 7.987965 
19.10487 
1 1 1 20 1  -11 o 38.67057 15.44114 13.57999       16.49188 26.98499       
29.67688 7.590650       19.83692 48.60189 20.20930 37.11620 16.01682 11.48569 
25.78671 
1 1 1 20 1  -8  o 213.2750 7.800021 421.2821       30.44698 423.5646       
37.52948 416.8871       52.07677 213.1908 9.618241 209.1905 13.67700 4.000305 
16.72038 
1 1 1 20 1  -5  o 255.8672 8.348468 602.5040       39.09576 572.6935       
49.00565 654.6927       64.84104 248.9953 10.75342 265.2203 13.40123 -16.22495 
17.18223 
1 1 1 20 1  -2  f 262.1193 8.357613 630.2097       40.09495 621.7759       
50.81213 644.1260       65.27065 260.1693 10.67094 264.1590 13.54588 -3.989655 
17.24413 
1 1 1 20 1  1   o 176.6858 6.207052 286.0039       20.07222 259.4924       
31.07653 304.9810       26.29234 167.8334 10.16479 182.3907 7.876225 -14.55730 
12.85916 
1 1 1 20 1  4   o 258.3596 6.966757 612.5027       32.94304 567.6755       
50.28849 646.2000       43.60092 248.2126 11.06971 265.1328 8.985119 -16.92018 
14.25731 
1 1 1 20 1  7   o 154.0739 6.060581 218.4050       17.09039 217.7501       
27.36054 218.8239       21.88505 152.8763 9.830718 153.7596 7.802293 
-0.8833313     12.55065 
1 1 1 20 1  10  o 118.6918 6.250935 131.7372       13.53133 125.4928       
15.71536 149.6365       26.60709 115.3026 7.487460 123.1647 11.95382 -7.862099 
14.10517 
1 1 1 20 1  13  o 27.77419 10.68818 8.782179       7.657958 8.807954       
8.303720 8.635533       19.80661 27.92227 11.01722 30.65198 14.31078 -2.729710 
18.06039 
1 1 1 20 2  -15 o 15.81757 8.167337 -3.653583      20.68711 -6.959331      
42.14756 -2.604448      23.74396 16.13434 8.397892 15.96760 8.269302 0.1667480 
11.78584 
1 1 1 20 2  -12 o 33.26487 14.82378 9.229227       18.26614 -4.427777      
33.93435 14.80050       21.67400 34.28263 16.70885 36.28310 16.15971 -2.000473 
23.24483 
1 1 1 20 2  -9  o 27.94435 10.91882 4.784739       8.086993 4.784739       
8.086993 0.000000       0.000000 27.94435 10.91882 ?        ?        0.000000 
10.91882 
1 1 1 20 2  -6  o 180.5312 7.778457 300.4445       25.70124 307.4329       
32.37283 288.5300       42.26970 181.9874 9.754720 175.2270 13.27881 6.760406 
16.47669 
1 1 1 20 2  -3  o 183.2585 7.819139 308.3387       26.22596 298.5306       
33.71954 323.3565       41.72441 179.8168 10.28845 186.8300 12.27034 -7.013214 
16.01291 
1 1 1 20 2  0   o 220.9143 6.528134 447.3067       26.39498 496.6525       
40.74638 411.6280       34.64720 232.5720 9.572451 211.7760 8.938876 20.79596 
13.09715 
1 1 1 20 2  3   o 241.9495 6.781019 537.0284       30.02811 501.4227       
46.22875 563.0159       39.49432 233.3473 10.82433 247.5358 8.717424 -14.18854 
13.89819 
1 1 1 20 2  6   f 241.3444 9.020409 538.3016       39.84481 515.8267       
57.35340 559.2686       55.39573 234.5072 13.41843 244.6357 12.41290 -10.12846 
18.27934 
1 1 1 20 2  9   o 131.5014 6.146307 160.2146       14.79289 149.0563       
17.31032 190.4280       28.48428 126.2423 7.526095 141.0260 11.12601 -14.78371 
13.43243 
1 1 1 20 2  12  o 23.13113 9.782726 2.776156       7.137187 -0.6441324     
7.859115 18.86923       17.04754 21.51069 9.644489 37.78685 15.47434 -16.27616 
18.23380 
1 1 1 20 2  15  o 16.59308 8.403045 7.178688       12.75729 7.178688       
12.75729 0.000000       0.000000 16.59308 8.403045 ?        ?        0.000000 
8.403045 
1 1 1 20 3  -13 o 34.58527 15.52548 23.48499       20.43179 60.34908       
38.68246 9.220853       24.06218 38.50869 18.54387 30.35298 14.61876 8.155706 
23.61320 
1 1 1 20 3  -10 o 83.71465 8.082903 67.45270       12.23045 67.05856       
13.93958 68.77083       25.49195 82.78654 9.364532 77.33565 18.29599 5.450890 
20.55329 
1 1 1 20 3  -7  o 120.6758 8.150784 135.3409       17.89677 146.0226       
22.66232 117.6403       29.17282 124.8981 9.997602 110.5039 14.79564 14.39413 
17.85674 
1 1 1 20 3  -4  o 228.4990 15.92361 490.3035       66.17761 490.3035       
66.17761 0.000000       0.000000 228.4990 15.92361 ?        ?        0.000000 
15.92361 
1 1 1 20 3  -1  o 148.8144 6.426600 203.0807       17.50389 159.2997       
27.69686 232.1953       22.58614 130.9807 11.67596 159.0493 7.758933 -28.06853 
14.01888 
1 1 1 20 3  2   o 150.0751 6.149622 206.5518       16.89139 219.9669       
27.29894 198.2293       21.50172 154.3240 9.714630 146.6912 8.039293 7.632736 
12.60969 
1 1 1 20 3  5   o 100.0510 6.339157 92.35610       11.54812 68.12200       
19.11867 106.2766       14.49010 84.67096 12.73118 107.2027 7.430971 -22.53174 
14.74118 
1 1 1 20 3  8   o 70.25404 6.154172 45.91469       7.833364 44.73031       
10.84508 47.20660       11.32671 68.74625 8.822983 70.61600 8.965848 -1.869759 
12.57901 
1 1 1 20 3  11  o 20.75873 9.155997 -0.5802004     6.793580 -5.645668      
7.616571 19.13281       15.02541 18.93980 8.853273 40.67536 15.12049 -21.73556 
17.52169 
1 1 1 20 3  14  o 22.13953 9.872273 7.571103       8.115307 8.835939       
8.668327 -1.403535      23.09014 22.85073 10.19525 21.45490 10.91026 1.395823 
14.93241 
1 1 1 20 4  -14 o 21.38428 10.83275 11.60034       21.30630 20.48951       
41.98050 8.516189       24.72776 21.41048 11.08507 21.03445 10.74847 0.3760357 
15.44048 
1 1 1 20 4  -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 20 4  -8  o 104.2835 8.616814 102.1708       16.29907 101.0018       
20.47434 104.1934       26.93168 102.8350 11.05170 102.8700 14.72431 
-0.3499603E-01 18.41047 
1 1 1 20 4  -5  o 68.85531 11.21517 45.07360       13.64704 18.24935       
18.24891 79.10931       20.55609 47.09702 16.78758 91.36028 12.63137 -44.26327 
21.00891 
1 1 1 20 4  -2  o 51.06343 10.37038 24.90158       9.361193 61.36297       
16.70685 8.215393       11.30203 80.69462 11.64941 34.72505 13.07327 45.96957 
17.51054 
1 1 1 20 4  1   o 52.11505 9.432785 25.75874       8.666054 18.18577       
14.91065 29.62171       10.64938 45.53782 15.22407 55.74887 10.82738 -10.21105 
18.68166 
1 1 1 20 4  4   o 192.7488 6.449648 341.3160       22.75286 322.5080       
36.52420 353.2435       29.08609 186.4186 10.75052 195.8656 8.113696 -9.447052 
13.46869 
1 1 1 20 4  7   o 21.45491 8.724513 1.716318       5.371262 -6.107515      
7.561531 9.684924       7.631170 19.47781 9.007082 32.90611 10.88705 -13.42830 
14.12995 
1 1 1 20 4  10  o 26.57169 10.91531 3.547634       8.515066 -5.169738      
10.64314 19.05079       14.19342 23.72585 10.86707 42.48309 14.83516 -18.75725 
18.38954 
1 1 1 20 4  13  o 15.37437 7.518721 -9.168180      7.041773 -7.698072      
7.557418 -18.85171      19.39615 16.56634 8.030832 22.71649 11.34688 -6.150150 
13.90129 
1 1 1 20 5  -12 o 37.09576 16.15629 19.49565       20.56082 16.90582       
38.35864 20.53971       24.35515 37.28303 18.07804 37.51416 16.88592 
-0.2311287     24.73761 
1 1 1 20 5  -9  o 33.72951 14.46096 2.557766       15.97147 -5.040614      
27.66575 6.355985       19.56014 39.37819 17.83549 38.37815 16.21108 1.000038 
24.10194 
1 1 1 20 5  -6  o 167.6118 8.489967 260.5692       25.95970 231.0357       
33.46238 305.2118       41.14095 156.8339 11.74282 180.0580 12.56271 -23.22414 
17.19638 
1 1 1 20 5  -3  o 162.8913 6.647575 243.7478       19.81844 236.4600       
32.31358 248.1421       25.09180 159.5108 11.13836 163.9564 8.389809 -4.445602 
13.94460 
1 1 1 20 5  0   o 147.6510 6.895133 200.1987       18.63321 152.1581       
34.52384 219.9448       22.13379 127.0301 15.14798 154.4849 7.854051 -27.45486 
17.06305 
1 1 1 20 5  3   o 158.7901 6.338393 231.5479       18.42091 200.2249       
30.10145 250.3013       23.29142 146.6845 11.29930 164.9570 7.714660 -18.27252 
13.68175 
1 1 1 20 5  6   o 104.9342 5.525852 101.5132       10.57526 93.85807       
14.63413 109.8802       15.29941 100.4687 8.025412 108.8138 7.732482 -8.345085 
11.14444 
1 1 1 20 5  9   o 36.59501 9.622134 13.32448       6.530206 14.33587       
9.145797 12.27260       9.327085 38.03209 11.85713 35.87725 12.04058 2.154839 
16.89873 
1 1 1 20 5  12  o 20.64360 9.256211 -0.5317245     7.240061 4.618458       
7.919345 -26.74813      17.86753 25.05476 10.43069 22.48923 11.17767 2.565536 
15.28854 
1 1 1 20 6  -13 o 24.57842 12.20022 4.681030       21.01974 23.91016       
39.77678 -2.769223      24.75913 26.67497 13.63087 23.96314 12.08371 2.711832 
18.21584 
1 1 1 20 6  -10 o 45.45151 12.63144 22.82456       10.88575 23.93319       
12.23284 18.60617       23.86201 46.04258 13.58500 43.05235 18.03000 2.990234 
22.57505 
1 1 1 20 6  -7  o 66.11468 12.47584 42.76105       14.54301 39.02940       
19.25310 47.71912       22.19252 62.10586 16.61346 68.35705 17.62515 -6.251190 
24.22092 
1 1 1 20 6  -4  f 269.8709 7.545538 670.6130       37.26959 679.1151       
58.10572 664.6703       48.57883 270.3960 11.74114 268.0776 9.900977 2.318420 
15.35851 
1 1 1 20 6  -1  o 116.3853 22.24437 132.6823       45.65608 132.6823       
45.65608 0.000000       0.000000 116.3853 22.24437 ?        ?        0.000000 
22.24437 
1 1 1 20 6  2   o 83.64289 7.125671 64.75940       10.80446 48.94590       
18.35911 73.13813       13.36371 71.24934 14.57018 88.75531 8.323913 -17.50597 
16.78028 
1 1 1 20 6  5   o 66.56100 6.590383 41.17018       7.923079 29.06424       
10.91912 54.63213       11.51442 54.93143 11.23947 76.46692 8.363723 -21.53549 
14.00991 
1 1 1 20 6  8   o 50.18024 7.752735 24.08615       6.890774 27.71219       
9.609415 20.24794       9.886545 53.15663 10.24866 45.01993 11.84041 8.136700 
15.65983 
1 1 1 20 6  11  o 26.27403 10.67828 4.906468       8.040691 2.126231       
8.999338 15.91018       17.90356 25.06280 10.80180 38.13901 15.76425 -13.07621 
19.10996 
1 1 1 20 6  14  o 17.16040 8.386933 2.893761       8.721213 9.224908       
9.269849 -45.89225      25.73233 19.36053 9.258380 16.00622 8.298889 3.354311 
12.43339 
1 1 1 20 7  -11 o 33.65435 15.17228 5.718490       19.75273 -32.42090      
38.05930 19.77905       23.10869 33.07301 16.41674 40.20604 17.31887 -7.133030 
23.86321 
1 1 1 20 7  -8  o 88.73504 13.73132 79.96393       21.58033 66.91225       
30.53403 92.99025       30.50437 76.07819 21.15948 92.17572 18.72052 -16.09753 
28.25210 
1 1 1 20 7  -5  o 181.2976 6.934806 303.0168       23.01096 340.2543       
38.55225 282.4084       28.68008 190.7217 11.09228 174.3578 9.018185 16.36397 
14.29568 
1 1 1 20 7  -2  o 149.5161 6.848951 205.4719       18.74220 187.9407       
31.59048 214.9945       23.28247 141.8012 12.29382 152.5524 8.370749 -10.75125 
14.87305 
1 1 1 20 7  1   o 157.8370 10.51561 231.1729       30.20359 248.4756       
60.73351 225.4874       34.81398 160.4355 21.20275 155.4716 12.33605 4.963882 
24.53029 
1 1 1 20 7  4   f 95.31735 7.084471 84.10786       12.27079 85.10513       
22.77918 83.70016       14.56460 94.47916 13.56217 94.85033 8.479197 
-0.3711700     15.99466 
1 1 1 20 7  7   o 60.70632 7.097880 34.67850       7.737370 31.93120       
10.82302 37.55035       11.06560 57.24192 10.72470 62.40792 10.02738 -5.165997 
14.68222 
1 1 1 20 7  10  o 24.42557 9.552365 4.319958       6.193727 1.128958       
8.428201 8.066677       9.132654 24.25727 10.45403 30.45446 11.68348 -6.197191 
15.67770 
1 1 1 20 7  13  o 20.11354 9.394432 2.602714       8.549186 1.860678       
9.310728 6.590219       21.58350 20.10139 9.516777 23.21697 11.65050 -3.115582 
15.04338 
1 1 1 20 8  -12 o 29.91318 14.23737 14.04835       21.38683 37.88799       
42.30394 5.863433       24.78781 32.39642 16.26431 28.38690 13.92883 4.009520 
21.41355 
1 1 1 20 8  -9  f 86.46982 12.08615 77.66122       18.60484 57.53917       
24.02803 107.7860       29.39979 68.52676 18.65641 96.63443 17.25590 -28.10767 
25.41314 
1 1 1 20 8  -6  o 85.54706 8.443804 68.80254       13.04812 67.37545       
23.88040 69.40993       15.57932 81.78405 16.52250 85.42714 10.16372 -3.643089 
19.39831 
1 1 1 20 8  -3  o 293.0023 7.981594 791.6647       42.80248 808.5040       
67.94157 780.5834       55.11497 294.4301 12.60796 290.1823 10.37744 4.247742 
16.32948 
1 1 1 20 8  0   o 74.39791 8.593410 51.67767       11.48604 54.48095       
23.62566 50.81001       13.14395 74.61233 17.58798 73.49791 10.03318 1.114418 
20.24850 
1 1 1 20 8  3   o 51.35686 9.943697 25.23235       9.008883 38.04738       
17.31225 20.47350       10.54982 62.40001 15.28061 46.07875 12.28511 16.32125 
19.60666 
1 1 1 20 8  6   o 41.63875 12.26863 16.78623       9.983109 19.28737       
15.35975 14.95685       13.13611 45.67432 15.45074 41.08899 14.27621 4.585323 
21.03653 
1 1 1 20 8  9   o 22.68954 9.840993 0.3458754E-01  7.565139 3.719395       
12.38306 -2.159657      9.555715 30.37905 12.86899 23.90322 10.68173 6.475836 
16.72453 
1 1 1 20 8  12  o 16.78647 8.113967 -7.089370      7.575920 -6.385325      
8.316566 -10.52232      18.36445 17.89997 8.614343 23.61668 11.66513 -5.716709 
14.50111 
1 1 1 20 9  -10 o 36.33866 14.47954 12.99203       14.47385 -6.617787      
17.98611 49.02549       24.38111 29.27451 13.65746 58.21820 19.46744 -28.94369 
23.78040 
1 1 1 20 9  -7  o 28.74198 12.03020 2.588956       10.61496 -6.636793      
28.56266 4.067356       11.43388 39.83065 18.07312 30.60713 12.61956 9.223522 
22.04293 
1 1 1 20 9  -4  o 218.0585 7.352717 439.2781       29.34467 453.3297       
48.96596 431.4033       36.65636 219.3783 12.24414 215.4884 9.294306 3.889893 
15.37215 
1 1 1 20 9  -1  o 68.23086 9.366001 43.81577       11.38760 59.15797       
24.51238 39.59331       12.85951 77.54936 17.66494 64.39056 11.32521 13.15881 
20.98358 
1 1 1 20 9  2   o 61.59850 9.413629 35.88848       10.27600 32.40186       
20.30237 37.08935       11.91495 58.06495 17.58801 62.34304 10.83558 -4.278095 
20.65788 
1 1 1 20 9  5   o 42.22660 9.353096 17.27335       7.038050 18.98564       
9.975170 15.57600       9.931583 44.09690 12.02705 40.39865 12.31578 3.698246 
17.21419 
1 1 1 20 9  8   f 19.69679 8.653617 -1.026070      6.013867 -4.028216      
8.521109 1.953331       8.488770 21.66344 9.845805 25.51974 10.72408 -3.856297 
14.55835 
1 1 1 20 9  11  f 17.69619 8.167216 -2.830667      6.172324 0.1435376E-01  
8.585962 -5.873476      8.879400 22.37066 10.05179 19.73630 9.328744 2.634352 
13.71364 
1 1 1 20 10 -11 o 33.34582 15.34609 17.23691       21.57261 -20.97187      
41.33368 31.54112       25.29032 29.94242 15.15918 37.49934 17.01185 -7.556925 
22.78605 
1 1 1 20 10 -8  o 30.98259 12.33701 6.418771       10.50083 23.14862       
22.52448 1.773019       11.86962 47.75788 18.34217 29.09401 12.46982 18.66387 
22.17953 
1 1 1 20 10 -5  o 29.10519 12.81543 -2.512074      13.25357 8.537942       
20.94034 -9.896833      17.11868 41.73108 17.12697 30.09655 13.78392 11.63453 
21.98476 
1 1 1 20 10 -2  o 39.03254 12.49272 14.01840       10.09231 13.32723       
23.38087 14.17667       11.18829 46.90058 18.49286 39.72269 13.18439 7.177891 
22.71154 
1 1 1 20 10 1   o 103.8702 7.533117 100.0469       14.22366 88.69456       
28.30960 103.8803       16.45083 95.27222 16.85179 105.6484 8.581962 -10.37614 
18.91119 
1 1 1 20 10 4   o 74.21416 9.495257 52.21153       12.60168 50.44734       
17.11947 54.29799       18.61757 71.72113 13.53802 74.24801 14.21807 -2.526878 
19.63240 
1 1 1 20 10 7   o 45.31773 9.549324 20.39112       7.670573 26.31948       
10.94522 14.66917       10.75299 50.74792 11.97695 38.76955 12.92811 11.97836 
17.62337 
1 1 1 20 10 10  o 35.17857 10.46503 13.55718       7.235720 7.786575       
10.44213 18.88729       10.03567 30.17886 12.20297 40.31717 12.39619 -10.13831 
17.39477 
1 1 1 20 11 -9  o 65.85126 12.10624 46.80397       14.05322 37.09490       
28.48428 49.92759       16.15645 51.59533 20.39007 66.67330 13.69812 -15.07797 
24.56407 
1 1 1 20 11 -6  o 38.30309 13.10686 13.80229       11.05430 25.36032       
23.77458 10.61435       12.48608 51.15434 19.01914 36.35344 13.72871 14.80090 
23.45646 
1 1 1 20 11 -3  o 30.91083 13.65853 -3.542272      15.18545 -13.42173      
25.59171 1.826529       18.86563 37.00927 16.91387 37.07831 15.80178 
-0.6904221E-01 23.14682 
1 1 1 20 11 0   o 131.9159 7.418515 161.3237       17.83840 184.4415       
35.39070 153.4501       20.65396 138.8497 14.12289 128.2953 8.850101 10.55437 
16.66675 
1 1 1 20 11 3   o 43.95183 9.794863 18.76956       7.677808 17.75685       
10.99728 19.73256       10.72400 42.91269 12.93248 44.91400 12.55687 -2.001308 
18.02565 
1 1 1 20 11 6   o 71.92279 9.933545 50.31120       12.72711 46.90433       
17.01569 54.63753       19.17484 67.43421 14.23374 72.53478 14.94100 -5.100571 
20.63572 
1 1 1 20 11 9   o 85.36018 6.785679 70.38036       10.51376 66.23762       
14.89987 74.48860       14.83772 80.06339 10.41468 85.63355 9.634359 -5.570160 
14.18755 
1 1 1 20 12 -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 20 12 -7  f 81.35076 9.980007 64.98051       14.54774 52.01620       
30.01725 68.96040       16.63149 65.35411 21.59092 83.12153 11.21886 -17.76742 
24.33167 
1 1 1 20 12 -4  o 19.86015 9.636749 -17.71779      10.95189 0.000000       
0.000000 -17.71779      10.95189 ?        ?        19.86015 9.636749 0.000000 
9.636749 
1 1 1 20 12 -1  o 62.68785 14.63621 39.26929       16.48773 46.19790       
28.79137 35.88837       20.11210 67.03252 21.06060 59.63623 17.36896 7.396297 
27.29890 
1 1 1 20 12 2   o 138.6672 7.353336 179.0107       18.59567 200.2499       
36.69368 171.6707       21.57083 143.5154 14.15393 135.3059 8.757430 8.209503 
16.64411 
1 1 1 20 12 5   o 91.10354 6.687497 77.75211       11.07291 84.20309       
15.87007 71.63255       15.45703 93.81725 9.367706 86.20974 9.980873 7.607513 
13.68838 
1 1 1 20 12 8   o 49.20595 13.21677 26.37381       12.15551 35.83551       
15.73747 12.38111       19.13819 56.30899 15.00078 39.52704 16.31518 16.78195 
22.16322 
1 1 1 20 12 11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 20 13 -8  o 29.98091 12.57929 5.107456       11.65052 -32.43092      
28.71290 12.50586       12.74701 30.74759 15.06765 35.81433 13.78753 -5.066750 
20.42376 
1 1 1 20 13 -5  o 72.44856 11.18909 51.57660       14.35858 63.47882       
38.55076 49.65950       15.47180 73.26273 24.47937 70.51425 12.44310 2.748482 
27.46034 
1 1 1 20 13 -2  o 114.2885 8.223166 122.6455       17.08589 136.9158       
39.82544 119.4264       18.91506 114.4831 19.71850 112.3834 9.278949 2.099709 
21.79262 
1 1 1 20 13 1   o 60.24366 14.05024 36.42829       15.20735 54.02732       
24.96177 26.04102       19.17706 71.85212 18.77398 51.77198 17.26484 20.08014 
25.50562 
1 1 1 20 13 4   o 32.41586 11.05327 9.435801       7.861413 14.62894       
11.37259 4.683439       10.87925 39.52356 13.29532 30.75218 12.44842 8.771372 
18.21342 
1 1 1 20 13 7   o 43.00300 10.44396 18.90859       8.138184 21.09591       
11.85922 16.96175       11.18832 44.60041 13.42717 40.54722 13.17131 4.053192 
18.80884 
1 1 1 20 13 10  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 20 14 -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 20 14 -6  o 97.99944 9.809828 94.10339       17.35885 157.2750       
46.46410 83.85595       18.71390 111.9662 23.42619 91.40517 11.43659 20.56107 
26.06880 
1 1 1 20 14 -3  o 47.31790 13.36874 22.41594       12.08923 40.15114       
32.69893 19.60793       13.01113 62.51576 22.45169 44.75075 14.17010 17.76501 
26.54939 
1 1 1 20 14 0   o 28.76140 11.83625 3.013625       10.03509 29.43555       
23.19466 -3.071069      11.13077 55.02282 18.97860 26.25073 11.64180 28.77209 
22.26474 
1 1 1 20 14 3   o 67.31470 8.259428 43.04308       9.962307 42.79636       
14.20001 43.28222       13.98022 65.76423 12.24820 66.24895 11.97049 
-0.4847183     17.12632 
1 1 1 20 14 6   o 27.60904 10.70413 5.377563       7.725578 -6.220935      
11.26299 15.68347       10.61685 24.24935 11.13339 39.43111 12.83159 -15.18176 
16.98829 
1 1 1 20 14 9   o 41.54847 11.08205 20.79091       8.582365 43.13760       
12.60490 1.477793       11.71815 59.48383 11.99205 25.66860 11.61848 33.81523 
16.69726 
1 1 1 20 15 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 20 15 -4  o 40.73979 13.83104 15.99284       12.30865 84.66727       
36.29761 7.069804       13.08388 84.33776 22.91741 34.14585 13.71130 50.19191 
26.70595 
1 1 1 20 15 -1  o 28.39788 11.93130 1.827113       10.50431 -8.372269      
26.07246 3.803476       11.47700 38.44936 17.37359 30.82587 12.66870 7.623482 
21.50204 
1 1 1 20 15 2   o 52.48623 9.857055 26.85948       9.121218 41.65881       
13.39259 14.05589       12.45688 65.03230 11.68127 39.55273 13.89318 25.47956 
18.15138 
1 1 1 20 15 5   o 56.09962 9.533384 31.12610       9.438209 39.07529       
13.59071 23.72122       13.11717 61.54148 12.49277 47.38757 14.08875 14.15391 
18.82982 
1 1 1 20 15 8   o 25.62187 10.50253 4.930480       7.862115 11.20081       
11.17206 -1.221485      11.06611 32.29210 12.76717 24.55392 11.18291 7.738180 
16.97227 
1 1 1 20 16 -5  o 46.40182 17.94776 23.12856       21.67966 22.55942       
40.51805 23.35686       25.66209 50.08079 22.21080 47.28655 19.12675 2.794239 
29.31130 
1 1 1 20 16 -2  o 33.84261 13.26267 7.819840       11.95862 53.64898       
34.44194 1.537515       12.75196 67.94929 23.13595 30.39697 12.97383 37.55231 
26.52532 
1 1 1 20 16 1   o 50.89257 16.33707 26.47836       17.24961 0.000000       
0.000000 26.47836       17.24961 ?        ?        50.89257 16.33707 0.000000 
16.33707 
1 1 1 20 16 4   o 81.76864 7.632485 63.98531       11.29044 56.95218       
16.28319 70.49763       15.66872 74.56384 12.36494 84.37686 10.36407 -9.813026 
16.13399 
1 1 1 20 16 7   o 28.67016 12.20999 5.083359       11.24976 14.64652       
14.32539 -10.30297      18.17077 36.21549 14.41308 27.42721 13.07318 8.788277 
19.45880 
1 1 1 20 17 -3  o 27.26854 12.96203 -16.51545      17.61554 -49.27445      
34.67651 -5.121270      20.45087 33.25488 16.34916 33.40602 15.20985 
-0.1511459     22.33012 
1 1 1 20 17 0   o 41.96191 13.78873 17.65366       12.24875 2.297214       
30.95472 20.50451       13.33733 43.47888 19.34186 44.73065 14.36612 -1.251770 
24.09342 
1 1 1 20 17 3   o 22.69107 10.37218 -4.891124      9.629711 -6.566248      
12.22313 -2.150226      15.63527 25.13341 11.56103 30.58806 13.66666 -5.454653 
17.90070 
1 1 1 20 18 -1  o 34.16339 15.02959 1.507504       18.19427 45.22434       
34.66504 -15.11447      21.37512 58.96873 22.72677 30.81800 14.53825 28.15073 
26.97900 
1 1 1 20 18 2   o 24.93027 11.81782 -13.15387      14.44656 3.761352       
27.37528 -19.68289      17.00763 40.22018 18.01883 25.57862 12.31200 14.64157 
21.82346 
1 1 1 21 1  -13 o 27.85434 13.31726 2.190238       19.15738 -8.115778      
36.95984 5.976290       22.40155 29.74170 14.96778 29.56422 14.20494 0.1774750 
20.63528 
1 1 1 21 1  -10 o 69.43632 8.783975 46.90832       10.91345 31.81668       
12.28377 103.4542       23.77738 55.37406 12.42577 100.2440 13.28720 -44.86999 
18.19201 
1 1 1 21 1  -7  o 145.5436 7.619964 196.2192       20.22748 203.8004       
25.26492 182.6837       33.75869 147.8811 9.383224 138.6415 13.47427 9.239594 
16.41952 
1 1 1 21 1  -4  o 305.1873 11.07505 860.9358       61.86154 842.9388       
92.03721 875.7662       83.54841 299.5787 16.85436 306.5706 14.89016 -6.991913 
22.48969 
1 1 1 21 1  -1  o 120.9233 7.666791 134.7152       16.88028 135.8542       
22.10506 133.1217       26.14487 121.1447 10.06065 119.6022 12.11065 1.542503 
15.74435 
1 1 1 21 1  2   o 80.11838 6.787612 59.30542       9.859529 90.33676       
16.57523 42.31335       12.26542 98.69756 9.284962 67.03983 10.32796 31.65772 
13.88803 
1 1 1 21 1  5   o 79.32269 8.369149 58.62626       11.96689 42.63167       
16.49603 76.39430       17.38652 66.38452 14.01684 90.21810 10.74067 -23.83358 
17.65881 
1 1 1 21 1  8   o 36.28189 10.19741 12.68451       7.053000 -4.341667      
11.70503 22.39039       8.837542 26.44828 11.82037 47.98889 10.36502 -21.54060 
15.72116 
1 1 1 21 1  11  o 101.3182 6.699703 99.39554       12.35358 96.64327       
14.24087 107.7640       24.83215 98.81903 7.940913 96.65056 14.48403 2.168472 
16.51802 
1 1 1 21 1  14  o 22.19676 10.29728 7.215271       9.999630 3.804253       
11.12466 21.56703       22.81904 21.00322 10.06992 24.60170 12.29137 -3.598480 
15.88965 
1 1 1 21 2  -14 o 24.55110 12.23606 31.97373       22.02641 86.28371       
43.94759 13.75449       25.45426 24.24207 12.49081 21.95388 11.19119 2.288193 
16.77090 
1 1 1 21 2  -11 o 87.17226 15.05002 90.88533       23.14380 104.0278       
39.81685 84.17934       28.44196 74.03421 24.87741 76.14406 20.11002 -2.109848 
31.98903 
1 1 1 21 2  -8  o 39.52313 12.04515 14.95954       9.500971 17.34421       
11.31315 9.252580       17.50138 42.51780 13.17628 39.87985 15.91214 2.637943 
20.65940 
1 1 1 21 2  -5  f 156.4332 9.266903 226.7831       26.41389 239.4002       
39.91447 216.9526       35.23195 159.5530 13.80438 152.1338 12.77144 7.419144 
18.80613 
1 1 1 21 2  -2  o 117.1084 7.978108 126.6098       16.99814 126.8194       
22.41066 126.3258       26.08312 116.8178 10.59716 116.2523 12.45261 0.5655823 
16.35137 
1 1 1 21 2  1   o 191.3442 9.494038 336.8521       33.24870 309.3125       
58.19543 350.1977       40.51154 181.3303 17.76328 194.5368 11.42826 -13.20650 
21.12201 
1 1 1 21 2  4   o 363.3970 8.507165 1216.519       56.58152 1090.278       
84.61753 1318.613       76.09585 342.3109 13.50614 377.4966 11.01386 -35.18570 
17.42759 
1 1 1 21 2  7   o 97.98843 6.389299 88.87706       11.39603 95.30878       
19.16336 85.35809       14.17480 100.5319 10.57348 95.67200 8.173570 4.859879 
13.36434 
1 1 1 21 2  10  o 61.60357 14.12333 41.14433       15.58400 41.14433       
15.58400 0.000000       0.000000 61.60357 14.12333 ?        ?        0.000000 
14.12333 
1 1 1 21 2  13  o 21.99487 9.637112 2.849197       7.414069 9.601618       
8.014691 -37.20422      19.51987 27.71880 10.85903 20.44377 10.35769 7.275028 
15.00668 
1 1 1 21 3  -12 f 22.90512 11.28018 -20.92304      16.74448 -35.15356      
34.63929 -16.58384      19.12775 29.68483 14.87694 25.48359 12.44760 4.201242 
19.39758 
1 1 1 21 3  -9  o 30.14160 13.27943 -1.609148      14.25067 -21.77441      
25.60489 7.440421       17.15280 33.41343 15.80818 37.46125 15.45240 -4.047817 
22.10600 
1 1 1 21 3  -6  o 58.96062 11.79450 33.55494       12.28319 33.64236       
15.73822 33.41869       19.64699 58.59424 14.70016 58.56621 17.19842 
0.2803421E-01  22.62477 
1 1 1 21 3  -3  o 175.9092 7.951071 284.7074       25.59897 283.8532       
33.25181 285.9502       40.10979 175.0045 10.42877 175.1494 12.59630 
-0.1449432     16.35317 
1 1 1 21 3  0   o 169.4898 6.849491 263.7393       21.24762 240.0586       
39.16531 273.6159       25.29332 160.4161 13.46421 172.5314 8.009938 -12.11531 
15.66665 
1 1 1 21 3  3   o 275.2913 7.296995 696.6874       36.76588 659.7269       
56.53916 723.7668       48.39520 266.9739 11.57103 280.1631 9.438064 -13.18924 
14.93204 
1 1 1 21 3  6   o 72.06506 7.153644 48.34124       9.310721 50.88691       
15.89629 47.01184       11.48740 72.81566 12.37044 70.68919 9.089506 2.126472 
15.35079 
1 1 1 21 3  9   o 39.30543 8.995227 15.24752       6.331084 16.32188       
8.812046 14.10129       9.102002 40.34850 11.41872 37.87202 11.83223 2.476479 
16.44350 
1 1 1 21 3  12  o 37.09900 11.41964 16.47539       8.514022 7.094769       
9.430207 57.83657       19.80167 28.06741 11.50333 62.27589 16.92876 -34.20848 
20.46727 
1 1 1 21 4  -13 o 20.70776 10.43226 -19.56060      18.21460 -17.67982      
35.61142 -20.22697      21.19717 24.78011 12.68123 21.73617 10.98718 3.043947 
16.77890 
1 1 1 21 4  -10 o 50.55771 12.67215 28.05873       11.70307 28.05873       
11.70307 0.000000       0.000000 50.55771 12.67215 ?        ?        0.000000 
12.67215 
1 1 1 21 4  -7  o 129.0198 8.699754 155.6287       20.42343 135.1686       
26.16695 187.5215       32.66965 118.9745 12.18892 139.9887 12.89596 -21.01424 
17.74473 
1 1 1 21 4  -4  o 88.80444 9.650592 73.69707       15.43296 51.91688       
20.40851 102.7863       23.58560 73.05844 15.72817 104.4087 12.59696 -31.35025 
20.15089 
1 1 1 21 4  -1  o 114.9673 9.921808 122.7686       20.67274 107.4192       
40.10274 128.3237       24.12524 104.6694 21.64820 117.2910 11.38151 -12.62167 
24.45778 
1 1 1 21 4  2   o 203.0723 6.646135 378.7473       24.70178 337.6818       
39.09837 406.0278       31.86736 190.7858 11.24681 210.0482 8.289318 -19.26241 
13.97153 
1 1 1 21 4  5   o 59.14697 7.990740 32.84266       8.428799 18.20367       
14.78400 39.89259       10.25957 45.18594 15.15902 65.12814 8.835068 -19.94220 
17.54578 
1 1 1 21 4  8   o 32.88094 9.559843 10.43316       6.097466 12.12701       
8.795956 8.866188       8.460086 35.94036 11.67871 32.25819 11.43753 3.682171 
16.34654 
1 1 1 21 4  11  o 13.66933 6.748055 -12.25403      6.116197 -12.47913      
6.826400 -11.33793      13.77118 14.77347 7.261241 23.80103 11.35477 -9.027562 
13.47799 
1 1 1 21 4  14  o 18.62771 9.138004 5.791565       10.64840 15.67754       
12.12032 -27.65604      22.29395 21.21573 10.25685 16.68468 8.609497 4.531055 
13.39128 
1 1 1 21 5  -14 o 18.45417 9.471828 17.15792       21.45526 -11.05595      
43.56264 26.19357       24.65260 17.39724 9.050028 18.79352 9.666822 -1.396276 
13.24200 
1 1 1 21 5  -11 o 31.06335 14.34275 -1.213116      19.06637 -32.56216      
35.07249 11.93808       22.71627 32.28640 15.97915 37.38383 16.60271 -5.097439 
23.04307 
1 1 1 21 5  -8  o 43.33228 13.83955 18.56307       12.39071 13.57228       
15.40761 27.69961       20.84691 40.49163 15.26030 52.27936 17.99475 -11.78773 
23.59423 
1 1 1 21 5  -5  o 105.9351 9.077097 104.6308       17.42932 97.69951       
22.85872 114.2568       26.93817 101.4721 12.57787 109.4941 13.74507 -8.021942 
18.63142 
1 1 1 21 5  -2  o 126.8148 6.760232 148.1772       15.63399 143.5727       
25.98953 150.7883       19.57097 124.0028 11.58564 127.6932 8.421341 -3.690399 
14.32292 
1 1 1 21 5  1   o 210.6775 8.043794 408.3565       31.01612 281.3909       
72.79972 436.5139       34.28329 169.8813 24.08874 217.7363 8.602869 -47.85503 
25.57883 
1 1 1 21 5  4   o 106.9524 6.751261 105.6370       13.14768 87.10313       
23.89214 113.6873       15.74625 95.52976 14.08780 110.8027 7.814676 -15.27298 
16.11010 
1 1 1 21 5  7   o 46.56752 8.323573 20.79287       6.833799 17.82878       
9.695779 23.71895       9.633425 42.68526 11.94184 49.20117 10.97675 -6.515915 
16.22025 
1 1 1 21 5  10  o 23.33758 9.352899 3.371482       6.074958 0.4698636      
8.392218 6.565729       8.805232 23.78428 10.34042 28.93378 11.36770 -5.149498 
15.36714 
1 1 1 21 5  13  o 34.27247 12.00732 21.35175       9.301752 24.27578       
10.26966 7.996433       21.94790 35.38397 12.59556 24.37682 12.15953 11.00715 
17.50720 
1 1 1 21 6  -12 f 25.17798 12.33387 -8.215551      19.18814 -41.10826      
38.84053 2.404027       22.06932 26.98179 13.76039 28.39429 13.75466 -1.412497 
19.45608 
1 1 1 21 6  -9  o 67.33818 12.04313 47.28014       14.29773 48.08160       
17.48106 45.66060       24.84992 65.89219 14.85072 60.30198 19.63150 5.590210 
24.61584 
1 1 1 21 6  -6  o 124.2097 10.59936 145.7038       23.86530 132.4819       
37.33734 154.8370       31.03192 114.9481 18.36555 126.8510 13.57695 -11.90293 
22.83916 
1 1 1 21 6  -3  o 182.8060 6.815037 307.3781       22.80169 302.4640       
37.30810 310.3082       28.80831 180.1814 11.37152 183.4023 8.582317 -3.220963 
14.24667 
1 1 1 21 6  0   o 251.8456 7.276985 583.1794       33.54241 573.8991       
53.17088 589.3140       43.22969 248.9117 11.67132 252.7800 9.343960 -3.868301 
14.95090 
1 1 1 21 6  3   o 198.0986 6.728227 360.9099       24.39441 317.4484       
39.45112 387.8143       31.03983 184.4991 11.74416 205.0903 8.269244 -20.59123 
14.36334 
1 1 1 21 6  6   f 66.82253 6.571221 41.64296       7.932763 52.20391       
11.19089 30.97666       11.24656 74.50539 8.350343 56.44796 11.28039 18.05743 
14.03479 
1 1 1 21 6  9   o 56.12969 7.398682 30.54871       7.415497 28.43348       
10.28651 32.83737       10.69990 52.40844 11.07099 56.61231 10.71916 -4.203876 
15.40997 
1 1 1 21 6  12  o 29.94548 11.40998 11.71321       8.673082 14.70757       
9.616294 -1.343778      20.08062 32.41488 12.08719 27.01677 13.09537 5.398111 
17.82102 
1 1 1 21 7  -13 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 21 7  -10 o 78.60968 17.15816 76.69308       23.99325 84.50286       
42.47987 73.03450       29.07505 66.62882 25.28399 70.95264 20.94640 -4.323814 
32.83339 
1 1 1 21 7  -7  o 34.51184 15.69913 -8.422056      21.72527 -8.422056      
21.72527 0.000000       0.000000 34.51184 15.69913 ?        ?        0.000000 
15.69913 
1 1 1 21 7  -4  o 210.5817 7.118215 408.9776       27.43469 421.7642       
44.88124 401.3497       34.66515 212.1943 11.60034 208.0971 9.101620 4.097260 
14.74474 
1 1 1 21 7  -1  o 62.96721 9.602337 37.44581       10.71603 47.85212       
19.94255 33.22132       12.70631 70.05711 15.91531 58.74177 12.21668 11.31534 
20.06351 
1 1 1 21 7  2   o 224.4956 6.959507 463.7206       28.59531 478.0410       
46.32160 454.9031       36.34791 226.9729 11.15067 221.9583 8.947458 5.014633 
14.29666 
1 1 1 21 7  5   o 119.4936 8.045523 132.9218       17.49331 137.5615       
24.81805 128.3405       24.66124 120.5693 11.38127 116.2985 11.74698 4.270805 
16.35619 
1 1 1 21 7  8   o 45.82149 8.937880 20.77459       7.226511 19.26356       
10.09117 22.36521       10.35354 43.20834 12.21637 46.50405 12.06206 -3.295704 
17.16779 
1 1 1 21 7  11  o 33.02030 13.74946 11.57734       13.76425 11.57734       
13.76425 0.000000       0.000000 33.02030 13.74946 ?        ?        0.000000 
13.74946 
1 1 1 21 8  -11 o 35.97174 16.06627 19.84908       21.58694 46.63126       
41.63256 10.00087       25.24579 40.26900 19.35278 33.20051 15.70422 7.068485 
24.92293 
1 1 1 21 8  -8  o 62.69953 14.59803 42.42667       16.43900 32.42826       
22.18055 54.61221       24.48665 53.45296 18.55212 68.01028 18.96036 -14.55733 
26.52691 
1 1 1 21 8  -5  o 96.34458 7.975657 86.86036       13.93732 92.34980       
25.51113 84.52486       16.64009 96.87732 14.86245 94.51675 9.759686 2.360565 
17.78044 
1 1 1 21 8  -2  o 104.9952 12.00735 104.0907       22.65919 0.000000       
0.000000 104.0907       22.65919 ?        ?        104.9952 12.00735 0.000000 
12.00735 
1 1 1 21 8  1   o 146.5688 6.755463 197.6984       18.12196 178.4773       
30.99670 207.6801       22.33717 137.8191 12.42196 149.8108 8.177522 -11.99171 
14.87202 
1 1 1 21 8  4   f 95.03248 12.24144 86.25670       20.79679 0.000000       
0.000000 86.25670       20.79679 ?        ?        95.03248 12.24144 0.000000 
12.24144 
1 1 1 21 8  7   o 41.99071 9.367567 17.45999       7.016294 10.56851       
9.828485 24.62171       10.01934 34.50552 12.31786 49.39721 11.32415 -14.89169 
16.73219 
1 1 1 21 8  10  o 55.91795 8.110268 31.49769       8.058116 20.57271       
11.11757 43.58954       11.69623 42.22009 13.05824 64.29137 10.28678 -22.07128 
16.62334 
1 1 1 21 9  -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 21 9  -9  o 22.05271 10.72878 -19.76050      13.81424 -30.19614      
18.36708 -6.168404      20.96158 24.10272 11.85914 32.45682 15.00458 -8.354095 
19.12529 
1 1 1 21 9  -6  o 35.28658 12.71975 10.75433       10.50466 -4.982898      
20.77146 16.16243       12.17658 34.90580 15.66275 41.03664 13.75749 -6.130840 
20.84683 
1 1 1 21 9  -3  o 111.5356 7.905841 115.7839       16.03419 124.1471       
34.54090 113.4866       18.10288 112.1346 17.39348 110.1291 9.061665 2.005447 
19.61242 
1 1 1 21 9  0   o 83.98266 8.288531 65.81703       12.57399 67.13760       
26.45810 65.43176       14.29098 82.21244 18.07600 83.47712 9.524263 -1.264679 
20.43167 
1 1 1 21 9  3   o 60.82660 9.321175 35.18179       10.04626 19.61571       
19.66965 40.67557       11.68537 48.19943 17.40070 65.30473 10.10281 -17.10529 
20.12091 
1 1 1 21 9  6   o 26.38434 11.07064 1.746182       9.024083 -10.24667      
11.85439 18.27325       13.91605 23.60485 11.03742 43.45939 14.70668 -19.85455 
18.38780 
1 1 1 21 9  9   o 26.51065 10.10443 5.597538       6.803206 1.370555       
9.632442 9.804821       9.609970 25.96753 11.18356 32.58179 12.09627 -6.614262 
16.47397 
1 1 1 21 9  12  o 23.41346 11.24923 6.568211       14.04610 6.568211       
14.04610 0.000000       0.000000 23.41346 11.24923 ?        ?        0.000000 
11.24923 
1 1 1 21 10 -10 o 31.71556 14.02376 8.421797       16.03544 15.75389       
21.09028 -1.624524      24.68721 35.94241 15.97835 31.58423 15.10528 4.358179 
21.98812 
1 1 1 21 10 -7  o 47.87273 13.07101 23.80103       11.77456 31.59221       
24.52542 21.46733       13.42264 54.01195 19.43930 45.54609 14.38930 8.465855 
24.18550 
1 1 1 21 10 -4  o 22.39545 10.60000 -12.73371      11.53545 65.90161       
35.82646 -21.82890      12.18431 77.23958 23.35671 20.35465 9.940667 56.88493 
25.38411 
1 1 1 21 10 -1  o 108.2293 7.898442 109.0871       15.53766 97.21371       
32.04036 112.7379       17.76652 98.44340 18.46109 109.7765 8.919833 -11.33310 
20.50306 
1 1 1 21 10 2   o 32.70227 11.60480 8.850083       8.711120 7.698703       
18.93287 9.159285       9.811320 40.28322 16.38030 33.87536 12.28022 6.407856 
20.47238 
1 1 1 21 10 5   o 58.15813 8.067770 32.28977       8.356306 26.11053       
11.93459 38.23252       11.70399 50.85822 12.82416 62.52621 10.60640 -11.66800 
16.64196 
1 1 1 21 10 8   o 24.73079 10.96096 -1.577223      9.852144 -13.86836      
12.27576 20.66862       16.51494 22.33898 10.67478 44.40101 15.95484 -22.06203 
19.19655 
1 1 1 21 10 11  o 36.48744 13.50828 22.85563       11.96785 31.86334       
14.90163 6.488981       20.08660 40.19131 15.03484 27.62708 13.31869 12.56424 
20.08566 
1 1 1 21 11 -8  o 86.14459 9.960209 74.63918       15.41423 42.96160       
30.86641 85.16380       17.79154 56.32956 21.51015 91.32906 10.85646 -34.99949 
24.09459 
1 1 1 21 11 -5  o 45.61161 13.05912 20.96090       11.45704 -1.752614      
24.89431 27.06466       12.90496 39.39764 17.44429 51.51834 13.51716 -12.12069 
22.06846 
1 1 1 21 11 -2  o 66.97390 10.61643 43.27970       12.57940 57.36062       
28.98219 40.01125       13.96324 73.59679 20.66647 63.77899 12.40852 9.817802 
24.10549 
1 1 1 21 11 1   o 63.31725 10.02844 38.49278       11.23432 44.39572       
22.91713 36.62553       12.88928 65.73568 18.34847 61.17998 11.93953 4.555702 
21.89107 
1 1 1 21 11 4   o 47.62248 9.661148 22.16620       8.132802 28.12361       
11.78628 16.75166       11.23645 53.00150 12.37481 41.55674 13.16933 11.44476 
18.07117 
1 1 1 21 11 7   o 101.4361 6.410066 96.92093       11.83925 115.5761       
17.06889 79.62450       16.43552 109.6093 8.576820 89.97378 10.15853 19.63553 
13.29502 
1 1 1 21 11 10  o 22.81231 10.55408 -1.622302      10.40031 8.464755       
12.92662 -20.13682      17.51293 29.35469 12.79691 22.83694 11.30048 6.517750 
17.07225 
1 1 1 21 12 -9  o 43.03073 20.10139 38.67249       39.16472 38.67249       
39.16472 0.000000       0.000000 43.03073 20.10139 ?        ?        0.000000 
20.10139 
1 1 1 21 12 -6  o 38.25250 13.36678 13.78795       11.52368 13.06525       
26.82314 13.95154       12.76140 45.51825 19.09213 38.94300 14.02169 6.575249 
23.68791 
1 1 1 21 12 -3  o 80.85641 9.684700 62.52108       14.04688 65.07658       
35.74099 62.05423       15.27614 76.28694 23.38336 80.18851 10.67375 -3.901566 
25.70429 
1 1 1 21 12 0   o 56.89648 11.46552 31.77052       11.52699 39.46647       
26.11312 29.90799       12.84634 62.01998 20.12098 54.78046 13.00688 7.239517 
23.95898 
1 1 1 21 12 3   o 84.24747 8.794710 67.31934       13.36094 59.01441       
26.82766 70.05867       15.40769 74.27752 19.48978 85.52168 10.03427 -11.24416 
21.92118 
1 1 1 21 12 6   o 120.4504 6.285503 135.9595       13.80856 141.5632       
19.82580 130.6800       19.24371 121.4548 8.982543 116.6068 9.088659 4.847969 
12.77849 
1 1 1 21 12 9   o 24.41028 10.71957 1.746268       9.218860 12.49570       
16.60045 -3.047150      11.08536 34.28897 14.72303 23.63927 10.92240 10.64970 
18.33212 
1 1 1 21 13 -7  o 45.93439 13.96387 23.73774       12.78065 77.99505       
29.44409 11.14173       14.18683 76.12252 20.62229 35.91312 14.32731 40.20940 
25.11076 
1 1 1 21 13 -4  o 64.45798 12.02847 41.34533       13.66848 117.0904       
37.16253 29.49560       14.69882 103.6103 20.32328 53.55176 14.59699 50.05852 
25.02215 
1 1 1 21 13 -1  o 105.3941 12.71536 108.0311       24.03204 0.000000       
0.000000 108.0311       24.03204 ?        ?        105.3941 12.71536 0.000000 
12.71536 
1 1 1 21 13 2   o 72.51342 9.712215 50.38591       12.56595 60.53503       
26.73916 47.50917       14.23588 75.50098 19.28191 69.74453 11.55699 5.756447 
22.48013 
1 1 1 21 13 5   f 59.07935 12.23842 35.37993       12.79813 35.22315       
16.76247 35.59906       19.81720 57.59389 15.54200 57.34171 17.37830 0.2521744 
23.31435 
1 1 1 21 13 8   o 38.03838 10.91958 16.12261       8.000905 17.65479       
11.39257 14.63147       11.23897 38.69091 13.30344 35.98831 13.12846 2.702599 
18.69059 
1 1 1 21 14 -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 21 14 -5  f 66.14206 12.09532 44.81708       14.10253 44.70098       
40.69958 44.83292       15.03390 60.39983 24.20774 65.65166 12.97175 -5.251831 
27.46417 
1 1 1 21 14 -2  o 46.13084 13.66459 21.26279       12.35619 13.96892       
31.62932 22.57640       13.42281 49.85139 20.80742 47.46633 14.28380 2.385056 
25.23837 
1 1 1 21 14 1   o 51.13719 12.30618 26.11651       11.37841 4.690413       
24.71844 31.87726       12.81709 42.28212 18.05521 56.45177 12.71120 -14.16965 
22.08088 
1 1 1 21 14 4   o 40.69699 11.42251 16.63898       8.855847 14.91258       
12.52345 18.36570       12.52467 39.81015 13.93324 42.89262 13.93585 -3.082478 
19.70642 
1 1 1 21 14 7   o 38.56743 11.26934 16.30963       8.454283 19.35217       
13.02244 14.09307       11.11513 40.78994 14.21193 36.15409 13.07617 4.635849 
19.31231 
1 1 1 21 15 -6  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 21 15 -3  o 52.30084 13.52871 28.52137       13.04772 51.49327       
37.35777 25.32982       13.92463 65.11295 23.90767 49.15310 14.49149 15.95985 
27.95676 
1 1 1 21 15 0   o 44.00373 13.62228 19.30443       12.09563 30.78610       
28.86458 16.85879       13.32171 55.92130 20.92381 42.10085 14.38850 13.82045 
25.39360 
1 1 1 21 15 3   o 87.98009 7.327649 73.37350       11.69204 72.49335       
17.00470 74.16273       16.10225 85.58686 11.11820 87.02545 10.31001 -1.438591 
15.16281 
1 1 1 21 15 6   o 32.74177 11.28636 10.95127       8.202282 8.286689       
11.88424 13.37518       11.33481 32.19399 13.01817 35.93101 13.17264 -3.737019 
18.52002 
1 1 1 21 16 -4  o 35.73305 15.75975 3.324166       20.12439 -72.45073      
37.67685 33.57211       23.80454 31.22417 15.62886 52.30009 19.10229 -21.07592 
24.68114 
1 1 1 21 16 -1  o 90.32009 9.670506 79.47478       15.73763 121.9691       
37.86383 70.60063       17.30303 102.1494 20.95545 84.01163 11.55933 18.13773 
23.93217 
1 1 1 21 16 2   o 30.61775 13.13617 1.979330       13.19596 12.72549       
26.21705 -1.666938      15.27149 44.33460 18.74978 30.70274 13.62530 13.63186 
23.17764 
1 1 1 21 16 5   o 35.88560 11.71804 13.64414       8.851276 18.14659       
12.38437 8.942590       12.65522 40.41079 13.87182 33.24561 13.43717 7.165184 
19.31282 
1 1 1 21 17 -2  o 72.09555 17.16901 60.70165       22.33023 59.21000       
37.95871 61.49106       27.61388 63.66062 23.96024 69.13562 20.41421 -5.475002 
31.47750 
1 1 1 21 17 1   o 85.06744 14.08694 77.34142       21.16499 82.96718       
36.10045 74.39493       26.12613 77.80502 23.42752 79.48548 18.33292 -1.680458 
29.74802 
1 1 1 22 1  -12 o 27.89469 13.10363 -2.849159      17.04046 18.06479       
33.32256 -10.25504      19.82936 37.81100 17.93086 27.41458 13.22052 10.39642 
22.27775 
1 1 1 22 1  -9  o 68.60156 9.761435 45.76093       11.91051 37.16438       
13.82042 70.57621       23.48111 60.43310 12.88837 81.84873 16.24788 -21.41563 
20.73894 
1 1 1 22 1  -6  o 21.82376 9.984734 -6.014146      8.950539 -0.8296250     
11.09251 -15.68867      15.15271 27.80821 11.98870 26.21523 12.32810 1.592978 
17.19625 
1 1 1 22 1  -3  o 235.9748 8.168042 512.4391       35.27702 509.0971       
44.79091 517.8991       57.24975 234.7923 10.42312 235.7795 13.32110 
-0.9872589     16.91429 
1 1 1 22 1  0   o 223.8205 7.261919 460.0547       29.74813 479.0436       
53.99224 451.7776       35.64680 227.1436 13.04210 221.6168 8.788392 5.526794 
15.72680 
1 1 1 22 1  3   o 222.9585 6.504954 456.5319       26.54463 474.1615       
41.20026 444.0202       34.70853 226.6880 9.930318 219.5851 8.636246 7.102905 
13.16039 
1 1 1 22 1  6   o 105.5140 6.475394 102.8720       12.44458 112.2291       
23.05993 99.02715       14.78187 109.0816 11.73504 103.2746 7.879847 5.806992 
14.13518 
1 1 1 22 1  9   o 32.38500 12.93203 6.351613       11.56821 6.351613       
11.56821 0.000000       0.000000 32.38500 12.93203 ?        ?        0.000000 
12.93203 
1 1 1 22 1  12  o 40.99364 19.85505 35.64758       45.94410 35.64758       
45.94410 0.000000       0.000000 40.99364 19.85505 ?        ?        0.000000 
19.85505 
1 1 1 22 2  -13 o 24.10344 11.85224 -1.681450      18.25196 -59.12861      
35.61140 18.78573       21.25611 22.81324 11.72865 28.98910 13.90423 -6.175854 
18.19035 
1 1 1 22 2  -10 o 51.63287 7.645146 26.22981       7.006344 34.50407       
7.437708 -38.95991      20.87681 59.68139 6.938637 24.58091 12.19418 35.10048 
14.03006 
1 1 1 22 2  -7  f 30.86379 12.14658 5.442497       10.06917 2.691904       
12.45926 10.62177       17.09675 31.43991 13.08559 40.63401 15.87625 -9.194105 
20.57396 
1 1 1 22 2  -4  o 156.9100 7.897170 227.2899       22.60680 220.9683       
29.16995 236.7972       35.77265 154.2135 10.39552 159.1761 12.37636 -4.962524 
16.16295 
1 1 1 22 2  -1  o 210.9565 9.543919 410.0956       36.84920 460.2852       
62.92514 383.9011       45.45932 221.6937 15.60785 203.2905 12.27550 18.40314 
19.85681 
1 1 1 22 2  2   o 106.0642 6.364021 103.6530       12.29691 117.6050       
20.44440 95.74428       15.39255 112.4693 10.03737 101.6631 8.346186 10.80614 
13.05403 
1 1 1 22 2  5   o 145.7519 6.134812 195.2994       16.36530 202.8036       
26.76830 190.8204       20.68034 147.6498 9.963860 143.6430 7.896512 4.006790 
12.71351 
1 1 1 22 2  8   o 17.23248 8.033746 -5.614926      6.205879 -13.59682      
10.83573 -1.718787      7.570466 21.10107 10.06820 22.01725 9.690274 
-0.9161739     13.97391 
1 1 1 22 2  11  o 47.31399 10.13776 24.06219       8.514719 21.81253       
9.796903 31.00893       17.21554 43.79977 11.90792 48.22636 16.35731 -4.426590 
20.23265 
1 1 1 22 2  14  o 14.96466 7.383514 -3.842265      7.287951 -3.840339      
7.779258 -3.856087      20.83776 15.27435 7.553499 18.30342 9.390307 -3.029062 
12.05127 
1 1 1 22 3  -14 o 16.17607 8.328815 -18.90793      18.99623 52.75262       
40.57257 -39.02748      21.49818 19.16396 9.947519 15.52587 8.029738 3.638093 
12.78397 
1 1 1 22 3  -11 o 45.39353 17.54613 28.71678       20.70957 45.82100       
37.03887 20.93754       24.97898 49.64976 21.65252 41.50455 17.94175 8.145210 
28.12006 
1 1 1 22 3  -8  o 28.98111 11.79097 3.875246       9.816826 18.42630       
11.70465 -30.63929      18.02654 43.19484 13.40500 24.76879 12.09527 18.42604 
18.05519 
1 1 1 22 3  -5  o 77.88256 10.01971 57.14544       13.95125 66.45354       
18.70352 45.47093       20.94653 83.44242 12.64302 67.89516 16.91787 15.54726 
21.12014 
1 1 1 22 3  -2  o 125.6312 8.097461 145.8365       18.51978 133.7422       
24.52068 161.8970       28.25670 119.7209 11.32516 131.7082 11.84878 -11.98730 
16.39063 
1 1 1 22 3  1   o 187.3284 9.837460 324.5032       33.61029 258.2800       
60.85355 353.5723       40.31771 164.0263 20.73355 195.2373 11.33175 -31.21101 
23.62814 
1 1 1 22 3  4   o 297.1991 7.646283 813.4911       41.59166 749.9996       
63.79356 860.4329       54.85272 283.9406 12.27555 305.0207 9.825630 -21.08011 
15.72362 
1 1 1 22 3  7   o 47.47800 9.245934 21.75640       7.745422 18.54511       
13.54625 23.31620       9.440922 44.37709 14.49671 48.84787 10.84282 -4.470783 
18.10308 
1 1 1 22 3  10  o 17.83354 8.413673 -6.759415      7.162079 -14.28918      
8.769258 8.325502       12.41206 17.31281 8.450287 32.80895 13.29106 -15.49614 
15.74991 
1 1 1 22 3  13  o 20.02704 9.167336 1.976934       7.558210 2.930683       
8.216906 -3.266489      19.26632 20.92627 9.571429 22.84252 11.39392 -1.916246 
14.88065 
1 1 1 22 4  -12 o 32.47983 14.86433 15.17374       19.85627 23.20697       
37.76490 12.10443       23.34338 34.20910 16.86517 31.78530 15.05430 2.423800 
22.60677 
1 1 1 22 4  -9  o 54.75021 13.05814 32.05379       12.90148 15.33865       
15.39800 71.43370       23.63452 40.16520 15.22710 79.23023 16.81861 -39.06504 
22.68767 
1 1 1 22 4  -6  o 83.13885 12.68482 66.67606       18.69046 76.27498       
30.64220 60.98889       23.58615 86.35584 19.80867 78.00161 17.00133 8.354233 
26.10419 
1 1 1 22 4  -3  f 96.55686 10.43822 87.25351       18.15312 117.8856       
28.30453 65.84946       23.66003 111.4999 14.19154 82.35865 16.27339 29.14120 
21.59220 
1 1 1 22 4  0   f 95.02878 8.881231 83.90723       15.26765 109.8321       
21.30164 56.52049       21.89397 108.4800 10.87535 76.36331 16.16860 32.11668 
19.48581 
1 1 1 22 4  3   o 121.1051 7.589063 135.5387       16.73632 129.1630       
46.81214 136.4731       17.92079 113.8357 23.25425 121.4398 8.109467 -7.604103 
24.62770 
1 1 1 22 4  6   o 45.35238 9.632825 19.88116       7.748939 0.3631622      
13.33381 29.83473       9.521956 31.01932 13.25367 55.80674 9.673000 -24.78743 
16.40813 
1 1 1 22 4  9   f 53.05161 7.672999 27.39634       7.233855 34.59530       
10.07127 19.72428       10.39693 58.77658 9.700500 43.21169 12.46023 15.56489 
15.79105 
1 1 1 22 4  12  o 29.34797 11.83963 10.46875       9.805058 9.220646       
11.54826 13.69235       18.55924 28.78616 12.31783 31.88286 14.50591 -3.096699 
19.03025 
1 1 1 22 5  -13 o 20.69617 10.49650 -2.658788      20.39564 34.24653       
40.97143 -14.81706      23.51649 23.17069 11.94451 19.98030 10.23098 3.190390 
15.72718 
1 1 1 22 5  -10 o 81.98011 9.624249 68.41080       14.16584 74.65201       
16.48797 50.81615       27.68368 84.50570 10.91553 58.86691 20.70932 25.63879 
23.40993 
1 1 1 22 5  -7  o 79.94056 11.21429 62.21522       15.95627 63.62467       
20.96340 60.27403       24.60197 79.09184 15.03127 75.39767 18.06493 3.694168 
23.50066 
1 1 1 22 5  -4  o 133.4662 8.626818 165.3810       20.96043 158.1290       
27.71074 175.0786       32.04430 129.6843 11.80408 136.1283 13.02039 -6.444000 
17.57461 
1 1 1 22 5  -1  o 191.7008 6.711227 337.7691       23.54693 352.8528       
38.19921 328.5250       29.90413 194.9863 10.74538 188.7873 8.654661 6.199005 
13.79733 
1 1 1 22 5  2   o 180.4217 7.948072 299.8505       26.24576 306.2333       
35.37979 292.0395       39.13837 181.5480 10.69493 176.8841 12.16335 4.663879 
16.19656 
1 1 1 22 5  5   o 104.9756 10.75011 103.9387       20.36291 118.7034       
53.07813 101.3906       22.05013 105.1170 27.33324 103.3324 11.87495 1.784523 
29.80135 
1 1 1 22 5  8   f 62.60348 7.251164 37.40435       8.154531 34.32703       
11.70100 40.31031       11.37059 58.26942 11.37993 63.88066 10.05794 -5.611248 
15.18766 
1 1 1 22 5  11  o 39.06207 12.77970 18.55314       10.52593 20.45077       
12.87394 14.72649       18.28167 40.00068 14.11702 36.30362 15.51550 3.697063 
20.97668 
1 1 1 22 6  -11 o 29.84342 11.04088 9.825808       7.992339 12.05778       
8.465573 -8.479824      24.24403 32.15564 11.43695 29.68691 14.38947 2.468731 
18.38099 
1 1 1 22 6  -8  o 25.30968 11.66308 -7.185697      12.51609 -11.56619      
16.23539 -0.7685981     19.65037 27.63465 12.92020 34.69644 15.42391 -7.061794 
20.12036 
1 1 1 22 6  -5  o 37.29689 13.80735 10.70900       12.50336 11.99500       
17.76136 9.445605       17.60453 41.98224 16.24319 40.29340 15.99612 1.688839 
22.79730 
1 1 1 22 6  -2  o 60.81948 10.09339 35.14495       10.84148 18.74384       
22.98358 39.83868       12.29533 49.98996 18.67757 64.70222 10.76069 -14.71226 
21.55560 
1 1 1 22 6  1   o 168.3203 6.627575 260.5423       20.41735 275.0914       
34.39579 252.6265       25.37074 171.8869 10.99090 165.2878 8.414380 6.599045 
13.84203 
1 1 1 22 6  4   o 112.6541 8.107022 118.0024       16.60364 114.8581       
23.26440 121.2666       23.70396 110.1942 11.71485 113.2946 11.59487 -3.100433 
16.48268 
1 1 1 22 6  7   o 104.8889 8.059927 104.2444       15.35445 98.31554       
20.09688 112.5583       23.79829 100.3149 11.13379 106.6080 12.43024 -6.293015 
16.68748 
1 1 1 22 6  10  o 71.45396 10.38844 53.36071       13.18787 47.91917       
16.64563 62.53499       21.61352 63.93310 14.55227 70.51679 16.95510 -6.583694 
22.34377 
1 1 1 22 6  13  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 22 7  -12 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 22 7  -9  o 46.52136 15.35134 24.42231       15.17636 -8.291334      
19.28360 77.65759       24.59934 30.75869 14.27999 81.39698 17.05801 -50.63829 
22.24621 
1 1 1 22 7  -6  o 38.20415 15.62151 7.655509       17.34037 7.655509       
17.34037 0.000000       0.000000 38.20415 15.62151 ?        ?        0.000000 
15.62151 
1 1 1 22 7  -3  o 215.9879 7.192765 430.6180       28.43371 415.3130       
46.27288 439.9028       36.04071 210.1526 12.08133 217.7603 9.042868 -7.607758 
15.09079 
1 1 1 22 7  0   o 185.8799 6.972160 318.1803       23.71964 265.0651       
39.38389 348.4126       29.71291 167.9206 12.91363 194.2446 8.357722 -26.32394 
15.38224 
1 1 1 22 7  3   o 163.6069 6.636059 246.7631       19.87103 224.8368       
33.25726 258.9368       24.78076 154.5129 11.85046 167.2951 8.093251 -12.78221 
14.35041 
1 1 1 22 7  6   f 98.12461 5.943507 89.63518       10.62370 93.20660       
14.89975 85.94189       15.15180 99.29173 8.274274 95.11660 8.803446 4.175125 
12.08157 
1 1 1 22 7  9   o 87.31416 9.272449 75.73923       14.59117 92.58956       
18.93058 51.07710       22.90208 95.08474 11.08602 64.05008 18.50015 31.03466 
21.56746 
1 1 1 22 7  12  o 23.08238 10.14982 6.271528       8.288973 10.49898       
9.206744 -11.81746      19.04468 25.95386 11.04930 21.63623 10.86917 4.317631 
15.49922 
1 1 1 22 8  -10 o 23.78745 10.95319 -3.093462      11.01010 12.81332       
13.15880 -40.22406      20.10439 34.24537 13.75076 22.49680 11.28289 11.74857 
17.78727 
1 1 1 22 8  -7  o 48.82402 12.14906 24.47937       10.81268 48.72317       
20.95237 15.67916       12.62348 66.46759 17.11905 40.27792 13.99485 26.18967 
22.11148 
1 1 1 22 8  -4  o 93.99363 10.66518 84.27808       18.02263 93.03329       
25.62847 75.71240       25.34952 97.05379 14.90435 86.62769 16.59255 10.42609 
22.30364 
1 1 1 22 8  -1  o 128.5301 7.061917 152.8748       16.54883 152.2425       
29.74663 153.1581       19.91523 126.6051 13.02315 128.3258 8.527905 -1.720619 
15.56687 
1 1 1 22 8  2   o 132.9679 7.039621 163.6974       17.07084 181.0337       
33.30737 157.5210       19.88050 137.8474 13.36992 130.1088 8.393341 7.738541 
15.78617 
1 1 1 22 8  5   o 51.59976 9.918063 25.97057       9.026346 34.42128       
16.58999 22.41698       10.75806 57.93105 15.38693 47.38258 12.29813 10.54847 
19.69776 
1 1 1 22 8  8   o 58.03626 7.844069 32.65503       8.118518 42.19082       
11.42756 22.93766       11.53585 65.10423 9.902505 46.54827 13.02694 18.55596 
16.36340 
1 1 1 22 8  11  o 24.56839 9.844283 6.312083       6.728651 2.175138       
9.273995 10.91038       9.777452 23.06980 10.39870 29.03807 11.78489 -5.968273 
15.71676 
1 1 1 22 9  -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 22 9  -8  o 56.93554 13.51179 34.98873       13.86862 40.90911       
37.84082 34.07011       14.90578 56.62178 23.10587 55.57568 14.50106 1.046097 
27.27933 
1 1 1 22 9  -5  o 34.96471 12.67864 10.33440       10.45932 24.89562       
21.83973 6.000722       11.91453 50.89153 18.34114 32.63440 13.09135 18.25713 
22.53400 
1 1 1 22 9  -2  f 125.6019 7.372469 146.7401       16.87368 144.4587       
30.67951 147.7295       20.20400 122.1207 13.97797 125.5837 8.846679 -3.463020 
16.54229 
1 1 1 22 9  1   o 81.23528 8.014378 61.80257       11.76050 46.41796       
21.77705 68.13672       13.97333 67.74966 17.45455 85.06118 9.117651 -17.31152 
19.69246 
1 1 1 22 9  4   o 97.28318 7.482333 88.70663       13.22026 122.1477       
25.67923 76.64698       15.42087 111.9400 12.76209 89.71398 9.537898 22.22602 
15.93244 
1 1 1 22 9  7   o 20.47223 9.534739 -7.039975      8.707360 -2.420153      
11.30779 -13.76964      13.64778 26.30417 11.69644 24.25690 11.49510 2.047274 
16.39951 
1 1 1 22 9  10  o 22.57455 9.370316 3.349609       6.364042 -0.5217678     
9.086009 7.077975       8.916611 22.60476 10.23129 27.56011 11.22786 -4.955343 
15.19026 
1 1 1 22 10 -9  o 40.08710 13.76799 19.66166       12.20045 -8.989110      
23.50292 30.22997       14.27435 30.91466 14.77209 48.49659 14.76056 -17.58193 
20.88274 
1 1 1 22 10 -6  o 26.64551 11.63207 -0.8379550     10.71374 17.47428       
23.15246 -5.827733      12.08557 46.31387 18.35752 25.69808 11.69730 20.61579 
21.76753 
1 1 1 22 10 -3  o 41.88509 14.13324 16.36290       12.85163 3.797352       
23.59543 21.66290       15.32412 41.25025 17.62810 47.22089 15.41836 -5.970638 
23.41956 
1 1 1 22 10 0   o 22.21502 10.02188 -4.156335      8.635296 -27.30119      
18.58044 2.220096       9.752538 26.40383 12.74923 27.91978 11.59524 -1.515949 
17.23347 
1 1 1 22 10 3   o 55.10606 10.50327 29.64927       10.20660 30.66614       
20.35576 29.30775       11.79668 55.13002 17.75237 54.31054 12.16935 0.8194771 
21.52300 
1 1 1 22 10 6   o 91.10912 6.619026 77.99424       10.96195 74.23620       
15.75368 81.52184       15.26304 87.42940 10.02627 92.07979 9.179000 -4.650391 
13.59339 
1 1 1 22 10 9   f 18.29526 8.426202 -3.353888      6.521002 -9.285481      
9.350725 2.262174       9.098620 19.46629 9.306092 25.06523 10.83187 -5.598942 
14.28050 
1 1 1 22 11 -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 22 11 -7  o 77.73769 10.40733 60.81913       14.43579 53.41603       
30.33921 62.98567       16.41277 63.35569 21.71360 78.12933 11.84962 -14.77364 
24.73649 
1 1 1 22 11 -4  o 123.8240 8.020449 144.2805       18.07888 125.3148       
35.40170 150.9716       21.02753 109.3148 18.34428 126.1477 9.170259 -16.83289 
20.50869 
1 1 1 22 11 -1  o 30.87506 13.98446 -7.599771      17.00942 0.000000       
0.000000 -7.599771      17.00942 ?        ?        30.87506 13.98446 0.000000 
13.98446 
1 1 1 22 11 2   o 140.2544 9.651644 186.1291       24.62489 231.4361       
38.77240 155.4979       31.88025 153.8553 13.91971 125.8194 14.08579 28.03591 
19.80323 
1 1 1 22 11 5   o 130.8228 6.190294 159.2760       14.82188 164.6893       
21.37665 154.2638       20.56926 131.5776 8.929513 127.3543 8.880216 4.223366 
12.59343 
1 1 1 22 11 8   o 56.86781 8.431268 32.66399       8.509602 33.31457       
12.36306 32.07825       11.73062 54.42205 12.65196 53.72334 12.20756 0.6987114 
17.58114 
1 1 1 22 12 -8  o 48.42783 22.17133 51.02873       44.23433 51.02873       
44.23433 0.000000       0.000000 48.42783 22.17133 ?        ?        0.000000 
22.17133 
1 1 1 22 12 -5  o 99.08134 9.436698 94.73969       16.90600 126.1355       
41.67039 88.55377       18.49666 103.2100 22.67876 94.99986 10.83171 8.210114 
25.13269 
1 1 1 22 12 -2  o 128.9256 8.203200 156.0766       19.25605 210.0961       
44.19078 143.4155       21.39398 144.0046 17.10093 122.9961 9.579227 21.00852 
19.60111 
1 1 1 22 12 1   o 121.6917 7.811269 138.6480       17.30576 140.1125       
35.10284 138.1777       19.89103 117.7973 16.75377 121.0226 9.045523 -3.225304 
19.03970 
1 1 1 22 12 4   o 49.45488 10.00182 24.07371       8.742011 7.152241       
12.35094 41.06182       12.37524 33.79382 13.40390 64.65601 10.84149 -30.86218 
17.23956 
1 1 1 22 12 7   o 80.22606 8.813540 64.17837       12.72792 56.76829       
24.31056 66.97655       14.93902 65.60567 19.09269 80.77295 10.34282 -15.16727 
21.71416 
1 1 1 22 13 -6  o 40.87934 16.22082 16.17237       18.09443 42.61536       
29.02955 -0.6286253     23.13943 56.05854 20.98188 35.80681 16.25492 20.25173 
26.54170 
1 1 1 22 13 -3  o 105.3724 8.943358 105.7886       17.08500 181.1996       
42.10181 90.92209       18.69336 131.1104 18.02160 96.79459 10.73249 34.31579 
20.97533 
1 1 1 22 13 0   o 76.03980 9.819324 55.48296       13.34641 115.1479       
30.53885 41.39682       14.83847 106.5779 16.16293 64.38046 13.03993 42.19749 
20.76728 
1 1 1 22 13 3   o 37.11616 12.62164 12.82421       10.25036 10.89389       
22.12451 13.35180       11.56665 42.86421 17.59976 38.24218 13.39007 4.622028 
22.11437 
1 1 1 22 13 6   o 41.36181 10.93934 18.00734       8.408500 22.69479       
12.41530 14.03528       11.42870 45.25113 13.76431 37.20130 13.28255 8.049831 
19.12805 
1 1 1 22 14 -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 22 14 -4  o 97.45363 14.63469 101.0298       25.29652 117.0991       
44.47398 93.34464       30.75639 91.86377 25.53209 89.00790 19.42542 2.855865 
32.08169 
1 1 1 22 14 -1  o 47.08762 13.24482 22.57248       11.89350 41.42889       
28.44996 18.57914       13.09245 61.42242 21.02678 43.41969 14.25513 18.00273 
25.40343 
1 1 1 22 14 2   o 38.18292 14.87234 11.02012       14.96717 0.000000       
0.000000 11.02012       14.96717 ?        ?        38.18292 14.87234 0.000000 
14.87234 
1 1 1 22 14 5   o 53.58980 9.819085 29.20491       9.275867 20.76066       
13.44989 36.86434       12.80963 43.52153 14.45615 58.83850 12.29140 -15.31697 
18.97521 
1 1 1 22 15 -5  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 22 15 -2  o 62.58200 17.00000 44.16754       19.97697 91.15482       
38.27160 26.57087       23.42080 83.26936 23.87591 50.11157 18.82854 33.15779 
30.40679 
1 1 1 22 15 1   o 29.16904 12.09240 3.632725       10.57957 1.965132       
25.27241 3.987055       11.64945 39.81770 17.60593 30.46274 12.66388 9.354956 
21.68738 
1 1 1 22 15 4   o 29.85704 11.32949 7.471383       8.529036 19.69187       
12.29245 -3.873362      11.84381 42.55355 13.80503 25.59720 11.62367 16.95635 
18.04685 
1 1 1 22 16 -3  o 72.67819 17.76116 64.50210       23.42547 39.95805       
43.55128 74.49392       27.78756 53.87489 23.48751 75.77802 19.81220 -21.90313 
30.72762 
1 1 1 22 16 0   o 67.84521 16.12150 51.92019       19.72300 33.72752       
33.36895 61.68828       24.45115 53.81578 21.79554 72.00076 18.46588 -18.18498 
28.56631 
1 1 1 22 16 3   o 52.68732 10.64043 28.86905       9.907266 23.75485       
14.21882 33.69479       13.81201 45.78876 14.84664 54.97791 13.75928 -9.189156 
20.24204 
1 1 1 23 1  -14 o 20.95971 10.69336 41.75299       23.64006 21.84741       
45.61853 49.06102       27.64104 18.62428 9.683118 20.63953 10.60158 -2.015247 
14.35815 
1 1 1 23 1  -11 o 47.81460 10.06541 24.54469       8.529867 26.89193       
9.205961 10.30230       22.67681 49.84865 10.42559 36.96514 16.49152 12.88351 
19.51060 
1 1 1 23 1  -8  o 34.31186 12.24094 10.10555       9.704637 10.57210       
11.66516 9.056746       17.48976 36.06386 13.33936 39.18205 15.81064 -3.118191 
20.68611 
1 1 1 23 1  -5  o 88.74825 8.996658 73.56743       14.41138 82.03191       
18.77469 61.42685       22.48496 93.27102 11.22340 79.27763 16.04713 13.99339 
19.58252 
1 1 1 23 1  -2  o 235.8900 8.314443 512.1701       35.89641 477.5936       
45.79161 567.2889       57.81566 227.2947 11.00749 246.9546 12.83571 -19.65990 
16.90918 
1 1 1 23 1  1   o 70.86266 11.68279 47.63628       14.62397 39.71490       
31.37301 49.83521       16.52958 66.13148 22.08326 72.25558 12.97610 -6.124107 
25.61347 
1 1 1 23 1  4   o 80.16031 6.743179 59.50258       9.801200 40.09047       
16.33802 70.41627       12.25037 64.27629 14.26091 87.09843 7.766237 -22.82214 
16.23847 
1 1 1 23 1  7   o 57.79111 8.330760 31.68453       8.557043 35.26622       
15.45788 30.10200       10.27501 59.47062 14.36339 55.77143 10.45011 3.699188 
17.76265 
1 1 1 23 1  10  f 57.73373 8.373549 33.22848       8.589867 31.75577       
10.05924 37.19402       16.50657 55.29655 10.31891 55.96065 15.55518 
-0.6640930     18.66664 
1 1 1 23 1  13  f 28.40501 10.87256 12.69832       7.897777 12.37823       
8.647250 14.30848       19.39416 27.67075 11.13423 26.64149 12.90279 1.029263 
17.04268 
1 1 1 23 2  -12 o 39.03421 16.46553 29.61951       20.13437 57.99053       
36.90487 17.59600       24.02491 41.38446 19.39026 33.87426 15.79707 7.510201 
25.01059 
1 1 1 23 2  -9  o 50.41313 14.74980 27.91335       14.47442 27.91335       
14.47442 0.000000       0.000000 50.41313 14.74980 ?        ?        0.000000 
14.74980 
1 1 1 23 2  -6  o 33.34939 13.42585 5.271805       12.57984 -13.17284      
21.72791 14.57214       15.42880 33.89023 15.52423 42.33641 15.39159 -8.446182 
21.86099 
1 1 1 23 2  -3  o 84.33513 9.327970 66.43655       14.15699 64.22500       
19.20028 69.07127       20.95686 82.07276 13.23199 85.00286 13.95493 -2.930099 
19.23085 
1 1 1 23 2  0   o 258.1031 7.112247 612.1910       33.59761 577.5127       
51.40882 638.0450       44.38881 249.9040 11.23973 263.1228 9.217362 -13.21873 
14.53586 
1 1 1 23 2  3   o 187.6140 9.694564 326.0022       33.17535 336.9804       
61.19847 321.4335       39.47954 188.0783 17.99820 185.7954 11.66917 2.282959 
21.45005 
1 1 1 23 2  6   o 127.4858 10.04764 152.5520       23.25412 191.6676       
52.61848 143.0581       25.92301 137.3438 21.64947 122.8954 11.66480 14.44843 
24.59201 
1 1 1 23 2  9   o 126.6391 7.750934 153.8249       17.87865 148.9597       
23.21946 160.9099       28.02027 122.3417 10.47065 125.2276 12.38789 -2.885902 
16.22018 
1 1 1 23 2  12  o 27.46478 10.70701 8.379046       7.762684 13.25121       
8.729397 -10.03600      16.97109 32.18248 11.59594 24.44540 11.89256 7.737080 
16.61020 
1 1 1 23 3  -13 o 20.70168 10.45556 -4.441639      18.96021 -5.515975      
37.96865 -4.084739      21.88411 22.12086 11.40736 21.16252 10.74746 0.9583378 
15.67277 
1 1 1 23 3  -10 o 80.00979 16.58221 77.10186       23.48481 55.50631       
41.10694 87.56599       28.61439 56.97982 23.74655 81.54874 19.44530 -24.56892 
30.69232 
1 1 1 23 3  -7  o 49.74163 13.60343 24.87093       12.74115 24.02736       
16.44601 26.13733       20.15056 49.31641 15.96469 51.74172 17.69610 -2.425316 
23.83324 
1 1 1 23 3  -4  o 168.6313 8.140554 262.5242       25.12469 251.1099       
32.74118 278.8725       39.18378 163.9920 10.97175 172.3574 12.50647 -8.365341 
16.63704 
1 1 1 23 3  -1  f 300.6975 7.702190 831.9984       42.38893 822.1891       
64.33331 839.5245       56.35070 297.8225 11.80239 301.4291 10.21423 -3.606537 
15.60855 
1 1 1 23 3  2   o 46.25631 10.09520 20.53531       8.306581 35.09026       
15.05940 14.17048       9.958534 60.17473 13.94614 39.29247 12.39212 20.88227 
18.65636 
1 1 1 23 3  5   o 69.43804 12.59278 46.58979       15.41460 8.247045       
39.81495 53.35031       16.71840 54.56575 23.09303 74.38364 12.73846 -19.81789 
26.37340 
1 1 1 23 3  8   o 93.41293 11.94827 87.11720       19.95966 26.27419       
47.84087 99.93967       21.96240 57.08629 24.75355 99.91098 12.26819 -42.82469 
27.62692 
1 1 1 23 3  11  o 12.50915 6.247503 -14.39594      5.871294 -12.58988      
6.529712 -22.02100      13.41679 14.16403 6.988560 20.24335 9.993620 -6.079320 
12.19477 
1 1 1 23 4  -11 o 20.16005 8.684607 1.075136       5.811627 0.8336987      
6.057010 3.875121       20.62689 20.28626 8.802128 32.04518 14.83890 -11.75891 
17.25312 
1 1 1 23 4  -8  o 54.60852 13.77273 31.59870       13.76337 24.42799       
17.07570 44.89640       23.25337 48.01175 16.29071 62.24752 18.81573 -14.23578 
24.88813 
1 1 1 23 4  -5  f 89.48372 9.848814 75.53233       15.86305 55.85937       
21.37508 99.65049       23.66709 74.94170 16.06641 101.9241 12.98171 -26.98237 
20.65561 
1 1 1 23 4  -2  o 191.9207 7.238936 339.0604       25.42757 370.3277       
48.09382 326.9291       29.95694 198.7783 13.29609 188.2115 8.696469 10.56680 
15.88756 
1 1 1 23 4  1   o 79.09702 7.518382 58.10132       10.75322 57.84235       
18.76687 58.22791       13.12068 77.66082 13.70423 78.88880 9.263556 -1.227982 
16.54145 
1 1 1 23 4  4   o 140.4395 6.340883 181.6107       16.29849 158.5986       
27.10926 194.6371       20.39638 129.8438 11.52732 144.9753 7.714653 -15.13153 
13.87065 
1 1 1 23 4  7   o 76.21814 7.360618 54.84449       10.14013 37.16209       
17.13367 64.37652       12.57976 59.65517 15.53808 82.23771 8.479462 -22.58254 
17.70122 
1 1 1 23 4  10  o 41.20595 9.449712 17.67882       6.974847 17.59801       
9.866776 17.75952       9.861073 39.95309 12.29263 40.12582 12.27966 
-0.1727295     17.37524 
1 1 1 23 4  13  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 23 5  -12 o ?        ?        -62.85506      14.99922 -76.40189      
33.24247 -59.39208      16.80736 21.09120 10.86714 15.80564 8.122849 5.285561 
13.56744 
1 1 1 23 5  -9  o 91.56024 10.32114 84.50613       16.99416 85.14223       
21.22102 83.36884       28.37520 89.24813 13.40580 82.22675 19.20250 7.021385 
23.41904 
1 1 1 23 5  -6  o 87.31331 20.20950 82.10761       31.65695 82.10761       
31.65695 0.000000       0.000000 87.31331 20.20950 ?        ?        0.000000 
20.20950 
1 1 1 23 5  -3  o 110.7640 7.276739 113.6482       14.66968 97.19264       
25.31208 121.9707       18.00105 100.6585 14.12854 114.4860 8.654796 -13.82743 
16.56868 
1 1 1 23 5  0   o 138.1036 6.648679 175.4476       16.80539 184.4398       
28.47559 170.6417       20.81730 140.5143 11.16448 135.7322 8.421357 4.782104 
13.98445 
1 1 1 23 5  3   o 177.4261 6.563287 289.9591       21.31314 295.6540       
35.19571 286.6615       26.78207 177.8467 10.86485 176.0705 8.310921 1.776169 
13.67905 
1 1 1 23 5  6   o 146.5174 6.507908 199.3472       17.45175 193.0150       
29.26982 202.8400       21.73837 141.6757 11.38410 146.9985 8.111283 -5.322800 
13.97822 
1 1 1 23 5  9   o 83.93266 6.278795 66.99172       9.575430 58.34608       
13.22420 76.52055       13.88323 76.36416 9.678992 88.25558 8.708420 -11.89143 
13.01996 
1 1 1 23 5  12  o 18.10241 8.592150 -2.796676      7.684393 0.6779871      
8.604396 -16.48828      17.08013 20.46896 9.514834 20.69086 10.38026 
-0.2218990     14.08126 
1 1 1 23 6  -10 o 56.16291 12.92196 36.94551       13.00653 49.64113       
15.56485 7.562933       23.67898 64.68148 13.58035 35.94998 16.36742 28.73150 
21.26777 
1 1 1 23 6  -7  o 21.98877 10.51931 -14.67045      11.99186 -16.27864      
15.92721 -12.56556      18.22151 26.02282 12.35686 29.50926 13.76013 -3.486441 
18.49413 
1 1 1 23 6  -4  o 45.48645 11.81949 20.26102       9.929529 22.34787       
18.21319 19.37843       11.84460 49.23234 16.82398 44.75932 13.40627 4.473019 
21.51219 
1 1 1 23 6  -1  o 221.4073 7.129889 451.9320       28.89236 440.6996       
46.87836 458.8122       36.68914 216.9314 11.85192 222.5988 9.005469 -5.667313 
14.88511 
1 1 1 23 6  2   o 78.91639 7.844936 58.10183       11.18074 72.92311       
21.16969 52.36823       13.16695 86.99892 13.75222 74.44302 9.910123 12.55591 
16.95093 
1 1 1 23 6  5   o 91.57811 7.044980 78.36467       11.71749 68.72648       
20.66783 82.93005       14.22446 83.20238 14.07413 93.83403 8.370496 -10.63165 
16.37517 
1 1 1 23 6  8   o 60.86381 7.510449 35.66806       8.188844 41.65289       
11.63544 29.79442       11.52687 64.60081 10.17777 53.57150 12.04840 11.02932 
15.77184 
1 1 1 23 6  11  o 20.21808 9.631219 -5.797834      9.831452 0.4951429      
12.30960 -16.88359      16.33799 24.69765 11.44595 22.30193 11.01328 2.395723 
15.88402 
1 1 1 23 7  -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 23 7  -8  o 93.82756 11.41168 89.06149       19.19343 93.68973       
25.79609 83.32179       28.72705 92.49141 15.80634 83.86944 19.13712 8.621971 
24.82075 
1 1 1 23 7  -5  o 64.42045 9.955977 40.19081       11.36010 63.81414       
21.49221 31.03198       13.38229 79.00104 15.41758 55.38435 13.35683 23.61669 
20.39869 
1 1 1 23 7  -2  o 83.56068 12.16525 67.04857       18.05900 113.4910       
42.34523 56.72392       19.96569 104.3519 22.80823 75.86605 14.91067 28.48586 
27.24965 
1 1 1 23 7  1   o 46.02271 10.96892 20.58489       9.108502 16.22748       
16.60950 22.45887       10.89245 44.30087 15.99044 47.97410 12.33626 -3.673233 
20.19598 
1 1 1 23 7  4   o 121.7464 6.693436 137.8366       14.85740 138.9067       
26.04036 137.3201       18.09096 120.1488 12.00244 121.0325 8.215431 
-0.8837204     14.54482 
1 1 1 23 7  7   o 75.28067 6.727606 53.57980       9.171761 50.21540       
12.78347 57.14891       13.16667 71.48312 10.04841 76.54324 9.610416 -5.060112 
13.90434 
1 1 1 23 7  10  o 32.78999 10.41830 12.12317       7.028740 15.22563       
9.706829 8.703419       10.19113 35.62507 12.27806 29.92831 12.07162 5.696766 
17.21845 
1 1 1 23 8  -9  o 29.56046 13.17275 1.563590       14.42317 29.65413       
19.68823 -30.97353      21.18928 46.91583 17.33446 25.46792 12.57027 21.44791 
21.41250 
1 1 1 23 8  -6  o 87.12375 8.707923 72.60880       13.69945 79.18846       
25.69336 69.99525       16.19330 86.32507 16.86687 84.61785 10.69480 1.707214 
19.97173 
1 1 1 23 8  -3  o 44.76319 14.77249 19.02040       14.05333 16.58631       
37.24507 19.42447       15.17503 54.37690 22.62777 45.49008 15.35771 8.886818 
27.34731 
1 1 1 23 8  0   o 77.69233 8.658158 56.85742       12.10213 77.51272       
22.87879 48.83253       14.26057 88.87288 14.57060 71.19405 11.32343 17.67883 
18.45325 
1 1 1 23 8  3   o 48.37964 10.65146 22.94748       9.176158 28.70140       
16.90128 20.54248       10.92686 53.46258 16.01455 45.58799 12.65025 7.874592 
20.40820 
1 1 1 23 8  6   o 131.9600 5.921655 162.0256       14.30190 168.6971       
20.56052 155.7714       19.90719 133.2634 8.473773 127.9965 8.546884 5.266914 
12.03553 
1 1 1 23 8  9   o 90.74213 6.364475 79.72804       10.50323 83.56000       
14.77209 75.81009       14.93692 90.46267 9.043202 85.46561 9.722085 4.997063 
13.27774 
1 1 1 23 9  -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 23 9  -7  o 60.85968 11.64745 37.95218       12.50124 21.89135       
24.63999 43.51947       14.50703 47.63024 18.91948 64.65536 12.71241 -17.02512 
22.79368 
1 1 1 23 9  -4  o 23.89043 10.76544 -4.279048      9.931202 6.074035       
26.80267 -5.926654      10.69227 43.99953 18.79510 24.08244 10.97754 19.91710 
21.76608 
1 1 1 23 9  -1  o 47.35247 14.76190 21.89761       14.17604 2.482582       
21.66794 36.42675       18.74427 39.46970 16.88062 59.78470 16.56107 -20.31500 
23.64792 
1 1 1 23 9  2   f 26.47546 10.92142 2.345271       8.568959 31.81584       
17.42908 -7.049027      9.840393 55.97960 16.13021 22.44019 10.34106 33.53941 
19.16041 
1 1 1 23 9  5   o 98.27721 7.412405 90.90571       13.23464 115.5770       
24.05227 80.19227       15.84981 108.3944 12.34402 91.40213 9.618931 16.99229 
15.64924 
1 1 1 23 9  8   o 81.61544 9.621494 67.36993       14.09599 71.48986       
21.43764 64.23197       18.70924 78.67034 15.44004 75.92046 13.97956 2.749878 
20.82841 
1 1 1 23 10 -8  o 46.67435 20.55723 31.30860       34.12661 31.30860       
34.12661 0.000000       0.000000 46.67435 20.55723 ?        ?        0.000000 
20.55723 
1 1 1 23 10 -5  o 37.66724 13.09698 13.08527       11.05661 -20.68335      
24.57633 21.65442       12.38024 33.03061 15.58414 46.14764 13.67979 -13.11703 
20.73649 
1 1 1 23 10 -2  o 70.75819 9.733438 47.99884       12.27151 23.38597       
26.08255 54.99598       13.90686 52.23583 19.81447 75.62070 10.31726 -23.38487 
22.33963 
1 1 1 23 10 1   o 26.74121 11.27294 1.242420       9.428009 14.60045       
19.22807 -2.985598      10.81765 44.00232 16.93533 25.88806 11.47912 18.11426 
20.45912 
1 1 1 23 10 4   o 62.94612 9.960433 38.44736       11.09317 54.02657       
22.40603 33.38854       12.76783 71.55548 17.29934 57.72157 12.45144 13.83392 
21.31444 
1 1 1 23 10 7   o 102.1693 6.454959 99.25391       12.00836 117.6721       
17.37157 82.39851       16.61823 109.6214 8.730735 90.55012 10.20534 19.07129 
13.43036 
1 1 1 23 11 -6  o 28.34704 12.03761 2.449474       10.87713 -0.9007444E-01 
25.72476 3.002346       12.00288 38.41801 17.31772 29.79030 12.64754 8.627714 
21.44444 
1 1 1 23 11 -3  o 69.55090 10.40833 46.93741       12.84201 36.60406       
27.68616 49.77007       14.49572 59.50769 20.72295 71.23143 11.51146 -11.72374 
23.70557 
1 1 1 23 11 0   o 40.82442 15.28038 13.30033       15.39663 0.000000       
0.000000 13.30033       15.39663 ?        ?        40.82442 15.28038 0.000000 
15.28038 
1 1 1 23 11 3   o 63.48474 10.28971 39.19526       11.54663 44.71227       
23.82272 37.50121       13.20088 64.66762 18.92327 61.39730 12.17752 3.270313 
22.50294 
1 1 1 23 11 6   o 87.30164 10.17857 75.96394       15.95831 63.98088       
25.54132 83.63747       20.43888 72.93271 18.95891 89.61820 12.82685 -16.68549 
22.89035 
1 1 1 23 12 -7  o 51.38316 23.28295 55.67767       47.20523 55.67767       
47.20523 0.000000       0.000000 51.38316 23.28295 ?        ?        0.000000 
23.28295 
1 1 1 23 12 -4  o 163.3087 7.832654 252.3490       23.41136 246.7237       
44.10755 254.5553       27.62368 153.2664 15.95781 162.6921 9.315707 -9.425751 
18.47793 
1 1 1 23 12 -1  o 59.04063 11.94452 34.62700       12.46382 81.54630       
32.74673 26.67853       13.47827 86.19263 20.96040 51.28958 13.97675 34.90305 
25.19302 
1 1 1 23 12 2   o 47.45241 15.99098 22.09145       16.45202 0.000000       
0.000000 22.09145       16.45202 ?        ?        47.45241 15.99098 0.000000 
15.99098 
1 1 1 23 12 5   o 63.57987 8.688276 39.59193       9.845632 38.18206       
13.99826 40.97221       13.85057 60.07597 13.10024 62.64110 12.51871 -2.565132 
18.12000 
1 1 1 23 13 -5  o 41.77006 17.89011 13.48680       24.39994 14.39126       
50.86412 13.21645       27.80849 48.86970 22.85485 42.85960 18.72447 6.010105 
29.54572 
1 1 1 23 13 -2  o 113.2620 8.715600 122.6666       17.92844 124.5716       
42.93720 122.2643       19.73077 101.6246 23.54606 112.5214 9.674859 -10.89680 
25.45624 
1 1 1 23 13 1   f 32.97517 12.35223 8.643693       10.06504 -6.704650      
23.50475 12.09001       11.13787 36.27415 16.43369 36.75050 13.11343 
-0.4763527     21.02447 
1 1 1 23 13 4   o 39.67489 12.89305 16.16702       10.72019 40.31951       
24.15058 10.24028       11.96341 57.86583 19.37506 34.89302 13.37549 22.97280 
23.54351 
1 1 1 23 14 -3  o 61.85156 17.90827 45.48734       21.43691 80.24102       
39.33191 30.80103       25.56824 74.13528 24.72557 51.60195 19.60758 22.53333 
31.55647 
1 1 1 23 14 0   o 44.19035 13.14284 20.25916       11.41344 43.67758       
28.18344 15.66511       12.48284 60.66044 20.92043 40.02935 13.91621 20.63109 
25.12619 
1 1 1 23 14 3   o 29.25087 11.98974 4.714386       10.24605 -1.732106      
24.18328 6.124753       11.31148 36.82583 16.67771 31.20027 12.67107 5.625565 
20.94522 
1 1 1 23 15 -1  o 45.34975 16.53968 22.12379       17.83681 42.49537       
32.01261 12.95205       21.48001 57.17235 21.88831 41.16359 17.16126 16.00876 
27.81379 
1 1 1 23 15 2   o 67.21114 11.06336 46.51450       13.13569 83.26289       
31.07719 38.52102       14.49409 79.82124 20.99220 59.36637 13.62781 20.45486 
25.02778 
1 1 1 24 1  -13 o 20.47362 10.32676 -6.607971      18.14742 -24.38009      
37.58148 -1.203850      20.72367 21.60285 11.14855 21.60051 10.91209 
0.2340317E-02  15.60012 
1 1 1 24 1  -10 o 43.52476 12.01859 20.73447       9.889464 16.28635       
11.18539 36.66309       21.16663 38.73859 13.18469 53.03365 18.13677 -14.29507 
22.42272 
1 1 1 24 1  -7  o 89.58047 9.046753 76.09717       14.62928 69.56987       
18.51650 86.93925       23.86428 84.35645 12.35974 93.48436 14.41075 -9.127907 
18.98507 
1 1 1 24 1  -4  o 110.5850 8.215171 113.4927       16.50850 125.2691       
21.66745 97.19682       25.48824 115.7605 10.33548 100.8421 14.20338 14.91835 
17.56582 
1 1 1 24 1  -1  o 166.1335 7.773260 253.9640       23.63572 259.1747       
30.95559 246.6795       36.60115 167.2063 10.16349 162.5988 12.39228 4.607529 
16.02701 
1 1 1 24 1  2   o 138.1526 6.187922 175.3115       15.64633 176.6212       
25.56307 174.5269       19.78531 137.8633 10.20356 137.4603 7.897418 0.4029541 
12.90278 
1 1 1 24 1  5   o 151.4752 6.241830 211.3057       17.30462 162.8258       
27.85956 241.7592       22.08062 131.4454 11.70272 161.8055 7.456063 -30.36003 
13.87612 
1 1 1 24 1  8   o 154.8369 6.361663 224.0985       18.02825 207.1136       
29.21050 234.5491       22.91283 145.4673 11.05418 157.2780 7.986007 -11.81079 
13.63713 
1 1 1 24 1  11  o 42.99512 10.88070 20.77003       8.569434 28.04262       
9.879856 -1.320292      17.21897 50.01207 11.08484 29.51596 13.62895 20.49611 
17.56764 
1 1 1 24 2  -11 o 12.62099 6.048804 -4.995113      4.005554 -4.257302      
4.105960 -19.52993      18.22412 13.27580 6.295259 24.63863 12.05911 -11.36283 
13.60340 
1 1 1 24 2  -8  o 57.27885 12.73304 34.01238       13.00270 37.69968       
15.99474 26.82705       22.32783 59.31198 14.78597 50.51761 18.49284 8.794365 
23.67721 
1 1 1 24 2  -5  o 72.56017 10.82994 50.24934       13.94212 49.57299       
18.57620 51.12176       21.09791 70.94537 14.78569 71.61376 16.44371 
-0.6683884     22.11362 
1 1 1 24 2  -2  o 203.3733 9.261962 382.0120       34.47509 358.5255       
50.54333 402.4457       47.14424 195.3202 14.23668 207.6159 12.46451 -12.29568 
18.92213 
1 1 1 24 2  1   o 38.17334 12.69496 12.86862       10.37120 5.715321       
14.06986 21.37999       15.34745 35.41504 14.21939 48.19944 15.40343 -12.78441 
20.96322 
1 1 1 24 2  4   o 206.5737 6.634292 393.0287       25.08292 345.0853       
39.43123 425.6145       32.50801 192.0967 11.26459 214.5838 8.277231 -22.48717 
13.97869 
1 1 1 24 2  7   o 118.5700 7.764557 132.2377       16.75695 137.6846       
23.68641 126.7802       23.70942 119.4303 10.95841 114.2758 11.49177 5.154503 
15.87915 
1 1 1 24 2  10  o 31.12783 10.92906 9.579059       7.708127 13.55499       
9.033802 -1.064669      14.78080 35.74425 11.84634 29.19788 13.14747 6.546370 
17.69722 
1 1 1 24 2  13  o 13.47813 6.733079 -10.17446      6.838227 -7.177900      
7.340109 -29.86610      18.81622 14.82100 7.330722 17.43646 8.943979 -2.615464 
11.56435 
1 1 1 24 3  -12 o 26.76722 12.88520 9.354623       18.63736 40.28649       
37.13493 -1.059952      21.54767 30.38039 15.25025 25.02242 12.40902 5.357969 
19.66098 
1 1 1 24 3  -9  o 71.24603 10.93798 51.95225       13.80704 65.83773       
16.97391 24.79726       23.73702 79.50662 12.04157 47.56274 18.67158 31.94389 
22.21772 
1 1 1 24 3  -6  o 49.70178 13.38931 24.72032       12.45320 20.78502       
16.39637 30.08514       19.14417 46.87011 15.96308 54.59957 17.17657 -7.729462 
23.44898 
1 1 1 24 3  -3  o 143.0444 8.182515 189.6237       21.33337 167.3513       
28.23960 219.2309       32.55928 133.4676 11.67797 152.8744 11.72612 -19.40680 
16.54922 
1 1 1 24 3  0   o 146.6698 9.680777 199.7540       25.84103 134.0528       
48.42383 225.9137       30.55543 115.6540 23.67372 155.7558 10.78491 -40.10184 
26.01460 
1 1 1 24 3  3   o 191.5775 6.664310 337.9798       23.36727 292.9970       
37.52160 366.4792       29.86591 176.8780 11.65574 199.1731 8.192881 -22.29509 
14.24709 
1 1 1 24 3  6   o 104.4912 6.557829 101.6714       12.47789 124.4403       
21.33395 89.83247       15.38358 114.2675 10.31205 97.54293 8.708524 16.72459 
13.49729 
1 1 1 24 3  9   o 39.06501 10.95199 15.88349       8.146118 18.44075       
14.77504 14.76663       9.764265 41.92281 15.08819 37.78201 12.30611 4.140800 
19.47033 
1 1 1 24 3  12  o 24.27937 10.34981 6.929960       8.096959 11.76631       
9.124446 -10.98918      17.56330 27.95803 11.37034 22.14105 11.01721 5.816975 
15.83235 
1 1 1 24 4  -10 o 50.18090 12.68263 29.05967       11.65355 28.35769       
13.42401 31.20685       23.47770 48.21124 14.23280 46.68292 18.49164 1.528320 
23.33481 
1 1 1 24 4  -7  o 63.78882 15.66652 43.53117       18.15746 25.70506       
30.20401 53.61915       22.72158 52.47902 20.91493 69.64536 17.76790 -17.16635 
27.44326 
1 1 1 24 4  -4  o 71.77878 11.59520 49.58250       14.71362 38.80334       
20.28911 61.53999       21.36930 62.21424 17.22856 78.90766 15.34917 -16.69342 
23.07424 
1 1 1 24 4  -1  o 198.0250 6.752415 361.0535       24.47302 370.6497       
39.15041 354.8987       31.35384 199.4284 10.76597 195.9265 8.743579 3.501862 
13.86925 
1 1 1 24 4  2   o 250.3342 7.215771 577.8423       33.06065 540.5717       
52.07339 603.0099       42.79107 240.6005 11.82527 255.1382 9.163664 -14.53777 
14.96027 
1 1 1 24 4  5   o 101.8251 8.184869 97.24113       15.12482 99.41759       
21.28653 95.02194       21.49445 101.7389 11.64120 99.25960 12.08080 2.479324 
16.77687 
1 1 1 24 4  8   o 19.49301 8.696245 -1.946563      6.304955 -17.64101      
11.65513 4.546263       7.496542 20.46158 9.931511 26.53015 10.46802 -6.068569 
14.42964 
1 1 1 24 4  11  o 25.49193 10.55743 5.859779       8.052600 5.260856       
9.162590 7.892194       16.87870 25.67208 10.97829 30.07739 13.74207 -4.405310 
17.58884 
1 1 1 24 5  -11 o 33.49498 16.70441 30.35536       41.33263 30.35536       
41.33263 0.000000       0.000000 33.49498 16.70441 ?        ?        0.000000 
16.70441 
1 1 1 24 5  -8  o 76.11372 12.61374 59.94686       16.95644 60.39312       
22.45631 59.35495       25.86299 72.98756 17.10841 70.27152 19.44876 2.716034 
25.90274 
1 1 1 24 5  -5  o 104.9050 9.930824 104.9534       18.84037 89.68470       
24.83339 125.6602       28.91960 94.60160 14.83011 112.5387 14.36841 -17.93710 
20.64906 
1 1 1 24 5  -2  o 100.1031 7.340550 93.06133       13.35506 116.6809       
23.37037 81.60799       16.27405 111.0119 11.67745 93.18298 9.683683 17.82897 
15.17025 
1 1 1 24 5  1   o 140.3509 6.668430 181.5648       17.12959 157.0797       
28.84374 194.9055       21.29072 128.8734 12.38107 144.9607 8.056537 -16.08725 
14.77155 
1 1 1 24 5  4   o 69.18085 7.895238 45.06041       9.817709 53.90197       
17.60087 41.06697       11.82889 73.99418 13.49374 65.38364 10.21924 8.610535 
16.92673 
1 1 1 24 5  7   o 27.54955 10.67408 5.226031       7.678355 -0.3126807     
13.09182 8.130251       9.480045 29.44478 12.85612 31.86342 11.97766 -2.418636 
17.57112 
1 1 1 24 5  10  o 27.71911 11.31958 6.144417       9.090099 17.50636       
13.48631 -3.314833      12.30538 37.76822 14.26680 24.95559 11.52258 12.81263 
18.33880 
1 1 1 24 6  -9  o 56.59929 14.86911 38.21904       15.60263 44.41541       
19.79349 28.05013       25.35660 58.54208 17.28267 46.58493 18.95120 11.95715 
25.64837 
1 1 1 24 6  -6  o 38.54405 14.46915 12.42526       13.82496 14.75180       
19.49346 10.07084       19.60995 43.19011 16.93106 40.63097 16.61294 2.559143 
23.72026 
1 1 1 24 6  -3  o 24.11866 10.89661 -4.979685      10.25193 -15.04437      
29.42997 -3.589683      10.93698 39.41443 18.05939 25.78303 11.48151 13.63140 
21.40015 
1 1 1 24 6  0   o 144.5112 6.799469 192.8869       17.98394 208.6292       
31.05596 184.9447       22.05889 148.6131 11.50743 140.8668 8.597069 7.746277 
14.36421 
1 1 1 24 6  3   o 59.21077 9.211921 33.52860       9.658422 37.27630       
17.75815 31.95428       11.50965 60.70970 15.82161 57.18100 11.39771 3.528702 
19.49952 
1 1 1 24 6  6   o 127.3811 6.711817 152.0745       15.59258 165.5898       
27.06306 145.3586       19.07726 130.0682 11.48637 123.6641 8.479991 6.404152 
14.27750 
1 1 1 24 6  9   o 62.70919 7.573036 38.84688       8.515790 47.82909       
12.20594 30.32840       11.88670 67.82516 10.14424 52.03727 12.61230 15.78789 
16.18567 
1 1 1 24 7  -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 24 7  -7  o 46.93393 15.87178 23.11988       16.20821 41.07788       
22.47334 3.653083       23.39839 59.80860 18.57696 39.20551 17.15060 20.60309 
25.28332 
1 1 1 24 7  -4  o 57.30107 11.48685 32.46617       11.62734 39.27524       
26.62437 30.86147       12.92503 61.14680 20.34052 55.38377 12.97769 5.763023 
24.12793 
1 1 1 24 7  -1  o 41.34994 12.08915 16.58523       9.726648 33.41553       
19.83605 11.25742       11.16050 57.65176 17.36741 36.67150 13.12233 20.98027 
21.76746 
1 1 1 24 7  2   o 125.8339 6.861403 147.2397       15.74259 165.7209       
27.82636 138.5400       19.09161 131.6124 11.67298 121.4822 8.642985 10.13017 
14.52445 
1 1 1 24 7  5   o 135.2755 6.748055 170.6331       16.70730 162.8495       
29.17810 174.4299       20.37881 128.7672 12.53976 135.9319 8.230021 -7.164749 
14.99930 
1 1 1 24 7  8   o 71.23685 7.011168 48.88346       9.022763 52.86305       
12.65058 44.76299       12.87254 72.47472 9.787422 65.79262 11.08401 6.682106 
14.78678 
1 1 1 24 8  -8  o 41.78111 15.63305 19.77854       16.11281 27.84172       
22.75555 11.67070       22.81849 46.95674 18.32462 39.21114 17.04906 7.745598 
25.02923 
1 1 1 24 8  -5  o 64.99223 10.84602 41.52164       12.44683 45.65987       
24.66854 40.10831       14.41648 64.59082 19.34749 63.00275 12.93555 1.588074 
23.27346 
1 1 1 24 8  -2  o 59.69412 10.83403 34.74222       11.40075 58.80756       
22.40822 26.33721       13.24283 75.69419 16.62912 51.23935 13.80886 24.45484 
21.61509 
1 1 1 24 8  1   o 45.98362 11.59212 20.88142       9.753308 25.38438       
18.60893 19.17596       11.45232 51.13598 17.00500 44.23844 13.16704 6.897541 
21.50677 
1 1 1 24 8  4   o 47.09337 10.89736 21.97583       9.206463 33.44183       
17.35064 17.48248       10.86161 56.87067 15.99766 42.17051 12.88462 14.70016 
20.54114 
1 1 1 24 8  7   o 132.9018 8.273612 170.2851       20.02512 166.8352       
26.20756 175.1251       31.04182 128.8533 11.22490 129.8248 13.24985 
-0.9714966     17.36539 
1 1 1 24 8  10  o 28.71289 12.71936 9.238396       13.25023 9.238396       
13.25023 0.000000       0.000000 28.71289 12.71936 ?        ?        0.000000 
12.71936 
1 1 1 24 9  -9  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 24 9  -6  o 56.99688 12.31881 33.59163       12.47592 17.26244       
25.14933 38.92175       14.36853 45.91316 18.79782 60.95591 13.25674 -15.04275 
23.00216 
1 1 1 24 9  -3  o 41.59007 13.13163 16.75777       11.18011 40.45835       
24.09848 10.25749       12.62048 61.98430 19.23432 36.56668 13.80405 25.41761 
23.67511 
1 1 1 24 9  0   o 54.80303 15.75038 30.38715       16.63728 0.000000       
0.000000 30.38715       16.63728 ?        ?        54.80303 15.75038 0.000000 
15.75038 
1 1 1 24 9  3   o 38.74199 12.00612 14.48982       9.392984 52.61043       
18.70366 1.633062       10.86206 72.06512 14.67909 28.65981 12.09182 43.40532 
19.01809 
1 1 1 24 9  6   o 101.8763 7.475761 98.82168       13.84184 104.9284       
25.17379 96.17531       16.57185 100.3183 14.09995 99.51375 9.202922 0.8045273 
16.83753 
1 1 1 24 9  9   f 21.41530 9.382528 1.144097       7.026464 -6.552929      
9.923328 8.883438       9.950568 20.58290 9.767885 29.26070 11.88405 -8.677795 
15.38318 
1 1 1 24 10 -7  o 39.43893 18.29080 3.919606       31.51709 3.919606       
31.51709 0.000000       0.000000 39.43893 18.29080 ?        ?        0.000000 
18.29080 
1 1 1 24 10 -4  o 65.38628 11.06531 42.28161       12.76975 38.22475       
27.58479 43.38814       14.40637 59.34588 20.68394 65.64879 12.44547 -6.302906 
24.13949 
1 1 1 24 10 -1  o 55.55771 11.58894 30.47832       11.40276 17.10474       
24.06351 34.35083       12.94886 47.88750 18.79940 58.79778 12.42187 -10.91027 
22.53265 
1 1 1 24 10 2   o 35.63412 12.49503 11.16854       10.07375 17.12328       
21.42264 9.477983       11.41450 46.40033 17.87077 35.04895 13.14930 11.35138 
22.18712 
1 1 1 24 10 5   o 59.82632 12.35735 36.75155       13.08300 42.45392       
20.40970 32.77404       17.04568 61.64138 17.35458 54.88055 15.99194 6.760822 
23.59923 
1 1 1 24 10 8   o 21.40736 9.837918 -3.068955      8.822991 -14.85064      
14.84133 3.370784       10.97244 23.21242 11.25299 27.05045 11.79127 -3.838026 
16.29919 
1 1 1 24 11 -5  o 53.17993 16.98842 32.60107       18.66981 36.89449       
28.71262 29.45614       24.57404 54.96315 20.80374 50.86213 19.24741 4.101028 
28.34182 
1 1 1 24 11 -2  o 16.53297 8.186504 -20.72760      9.247499 -21.04725      
22.61732 -20.66343      10.13321 31.42935 14.86576 17.81466 8.773618 13.61469 
17.26173 
1 1 1 24 11 1   o 46.56957 12.56325 21.78868       10.95483 18.76488       
24.64262 22.53344       12.22972 48.51587 19.03123 47.27815 13.47724 1.237720 
23.32003 
1 1 1 24 11 4   o 37.77330 12.52660 14.00834       10.10053 24.59166       
21.16948 10.88890       11.49310 48.98161 17.99520 35.54419 13.22204 13.43742 
22.33047 
1 1 1 24 11 7   o 20.83664 9.281199 -0.9134784     7.151678 11.18454       
10.33659 -12.02277      9.905200 32.92519 12.47748 19.27661 9.308022 13.64857 
15.56685 
1 1 1 24 12 -6  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 24 12 -3  o 47.35689 13.44981 23.62847       12.20327 4.116148       
29.55286 27.63946       13.39896 42.68668 18.94835 50.95333 13.95655 -8.266647 
23.53349 
1 1 1 24 12 0   o 32.20397 12.47219 7.405327       10.47975 -10.77259      
24.51215 11.47113       11.59265 35.62691 16.38194 36.40812 13.32555 
-0.7812157     21.11724 
1 1 1 24 12 3   o 23.56100 10.56891 -3.003963      9.450122 12.10994       
22.02991 -6.412303      10.46155 42.05125 17.44259 23.15127 10.66641 18.89998 
20.44545 
1 1 1 24 12 6   o 27.40312 10.74019 6.109642       7.842924 9.718824       
11.71057 3.174066       10.56137 32.74156 13.03116 27.45092 11.76399 5.290644 
17.55570 
1 1 1 24 13 -4  o 47.46133 22.49396 8.414118       52.28864 8.414118       
52.28864 0.000000       0.000000 47.46133 22.49396 ?        ?        0.000000 
22.49396 
1 1 1 24 13 -1  o 38.46428 13.42966 14.42034       11.63121 -0.4326372     
30.49822 16.94833       12.58216 41.53387 18.77676 40.99446 13.98354 0.5394058 
23.41167 
1 1 1 24 13 2   o 25.54616 11.17786 -0.4879723     9.944149 -8.269209      
22.46685 1.407832       11.08957 33.83554 15.60400 27.99129 12.02666 5.844250 
19.70090 
1 1 1 24 14 -2  o 42.01791 16.27974 17.87990       17.86077 -20.74485      
36.13104 30.37078       20.54680 37.77851 18.12203 50.36598 17.82806 -12.58747 
25.42140 
1 1 1 24 14 1   o 44.06418 15.74932 20.90906       16.07182 36.64136       
28.05452 13.22360       19.60838 54.13120 20.54592 40.30554 16.56127 13.82566 
26.38959 
1 1 1 25 1  -12 o 26.41683 12.69578 7.187423       17.91837 -6.203052      
36.32549 11.49325       20.59880 26.60287 13.54320 27.69572 13.38525 -1.092857 
19.04162 
1 1 1 25 1  -9  o 51.18059 11.62962 27.55857       10.64631 34.74910       
12.52484 8.834785       20.21103 57.21302 12.32490 38.34835 16.34959 18.86467 
20.47467 
1 1 1 25 1  -6  o 30.68357 12.33449 4.760784       10.60081 -0.1297806     
13.53419 12.52363       17.05152 30.68242 13.23517 41.37264 15.94106 -10.69021 
20.71925 
1 1 1 25 1  -3  o 159.6561 7.952119 235.2841       23.23682 214.9423       
30.17041 264.9450       36.43166 151.6446 10.94394 168.1287 11.91657 -16.48415 
16.17945 
1 1 1 25 1  0   o 74.23573 7.664926 51.28292       10.26439 37.57626       
17.33214 58.68684       12.73847 62.09099 15.34084 79.24902 8.938586 -17.15803 
17.75499 
1 1 1 25 1  3   o 106.0794 6.540191 103.9664       12.63592 88.75170       
21.56297 111.9235       15.59393 96.70936 12.47307 109.8640 7.805981 -13.15465 
14.71431 
1 1 1 25 1  6   o 16.18772 7.662184 -6.954380      6.028804 -16.29404      
11.70083 -3.578750      7.034428 21.38329 10.27206 19.94705 9.017732 1.436245 
13.66875 
1 1 1 25 1  9   o 61.99381 8.473186 37.85581       9.362275 41.72861       
16.01524 35.84522       11.53939 61.30786 14.50018 58.86554 11.11808 2.442326 
18.27202 
1 1 1 25 1  12  o 19.17458 8.964528 -1.356037      7.814835 -6.356212      
8.860660 16.15401       16.58124 18.07028 8.744285 29.21569 13.44860 -11.14541 
16.04143 
1 1 1 25 2  -10 o 51.67179 12.16483 30.04738       11.31380 32.24136       
12.84837 22.47343       23.87228 52.57581 13.33282 42.83239 17.99081 9.743427 
22.39271 
1 1 1 25 2  -7  o 48.71388 13.23554 24.49907       12.10772 28.68471       
15.62134 18.20117       19.16176 52.11896 15.34423 44.89073 16.99416 7.228230 
22.89643 
1 1 1 25 2  -4  o 110.2498 8.613223 113.5019       17.24208 113.3022       
23.05718 113.7552       25.96979 109.2390 11.71526 108.9003 13.30638 0.3386917 
17.72871 
1 1 1 25 2  -1  o 160.1582 6.482206 235.9949       19.00117 227.4916       
30.51792 241.3782       24.28197 156.1671 10.74253 161.5040 8.242145 -5.336929 
13.54012 
1 1 1 25 2  2   o 193.8772 6.628105 346.0804       23.51930 314.7227       
37.62281 366.1957       30.13297 183.5123 11.25590 199.0958 8.269352 -15.58351 
13.96702 
1 1 1 25 2  5   o 30.24742 10.41775 7.908856       6.987638 0.9541621      
12.44490 11.11095       8.444416 30.23080 12.85763 34.85064 11.44874 -4.619833 
17.21605 
1 1 1 25 2  8   o 73.79194 7.835708 52.41108       10.42076 43.05217       
19.13677 56.35600       12.42439 61.88316 16.56713 75.90572 9.126094 -14.02256 
18.91443 
1 1 1 25 2  11  o 31.24345 10.99142 11.75743       7.798304 14.08646       
8.865401 3.792187       16.39497 33.41976 11.72153 28.73400 13.27874 4.685766 
17.71212 
1 1 1 25 3  -11 o 29.06214 13.66968 6.257481       18.64610 -7.701947      
34.47880 12.02768       22.16735 29.66937 14.86526 31.29872 14.77730 -1.629345 
20.96055 
1 1 1 25 3  -8  o 65.85672 12.65770 45.11308       14.70252 42.04173       
19.10238 49.57678       23.02872 61.02025 16.64371 64.98283 18.48334 -3.962578 
24.87261 
1 1 1 25 3  -5  o 67.88612 20.56513 49.14359       27.75610 49.14359       
27.75610 0.000000       0.000000 67.88612 20.56513 ?        ?        0.000000 
20.56513 
1 1 1 25 3  -2  o 77.01067 8.115008 55.44938       11.26577 47.19263       
19.72544 59.44644       13.72435 69.08397 15.92669 79.43613 9.637164 -10.35216 
18.61543 
1 1 1 25 3  1   o 157.5418 6.506508 228.5844       18.76084 222.5923       
30.77502 232.1282       23.66702 154.1915 10.97678 158.2568 8.199069 -4.065353 
13.70089 
1 1 1 25 3  4   o 73.30724 7.551425 50.35957       9.986741 30.22832       
17.25692 60.49651       12.24565 55.10416 16.10037 80.19121 8.471717 -25.08704 
18.19319 
1 1 1 25 3  7   o 26.12252 10.13282 4.580920       6.925563 -1.040553      
12.98853 6.814055       8.186387 28.97173 12.72324 29.58146 11.12838 
-0.6097317     16.90330 
1 1 1 25 3  10  o 17.72713 8.632342 -12.92781      9.000779 -7.640441      
12.30384 -19.01490      13.20157 23.41256 11.04028 20.84276 10.21451 2.569799 
15.04074 
1 1 1 25 4  -9  o 42.01060 14.02601 19.91943       12.65602 30.50940       
15.73386 0.5069869      21.30237 50.39948 15.52566 34.39973 15.60852 15.99975 
22.01527 
1 1 1 25 4  -6  o 55.02378 14.15351 31.38790       14.33478 23.80703       
19.86164 39.63007       20.70983 49.12498 17.51333 60.53360 17.62369 -11.40862 
24.84575 
1 1 1 25 4  -3  o 51.96665 13.49546 26.74174       12.95009 30.63194       
18.88305 23.28740       17.79383 55.57780 16.98999 49.71662 16.63091 5.861176 
23.77492 
1 1 1 25 4  0   o 165.7583 6.624315 253.4309       20.09670 258.4446       
33.35957 250.5748       25.17834 165.8881 11.05069 164.2218 8.405154 1.666336 
13.88396 
1 1 1 25 4  3   o 188.9955 6.669527 330.3904       23.07039 328.7241       
37.71737 331.3865       29.16180 186.4698 11.10182 188.6757 8.444811 -2.205887 
13.94866 
1 1 1 25 4  6   o 35.30539 10.97264 12.10233       7.839128 6.640502       
14.18538 14.50365       9.405827 34.81548 14.17024 38.44867 12.03065 -3.633183 
18.58850 
1 1 1 25 4  9   o 62.37729 10.90781 40.92392       11.99950 22.54912       
17.22335 58.25540       16.72723 43.96100 16.21898 72.78191 13.03593 -28.82092 
20.80843 
1 1 1 25 5  -10 o 33.10479 15.38064 10.43225       22.43760 0.000000       
0.000000 10.43225       22.43760 ?        ?        33.10479 15.38064 0.000000 
15.38064 
1 1 1 25 5  -7  o 80.51100 11.77550 65.17300       16.83878 73.97697       
22.85814 54.72598       24.89993 83.25819 15.57298 68.86840 19.09136 14.38979 
24.63733 
1 1 1 25 5  -4  o 63.29948 9.880333 38.70802       11.07277 45.80504       
20.94403 35.95481       13.04492 66.23383 17.14403 60.16806 12.26196 6.065762 
21.07779 
1 1 1 25 5  -1  o 96.76888 7.990713 87.55471       14.02579 147.3631       
29.78105 70.50766       15.89950 123.6764 13.36937 86.13766 10.28875 37.53871 
16.87005 
1 1 1 25 5  2   o 115.4067 6.759604 123.7252       14.21549 122.6479       
24.56048 124.2679       17.43221 113.1032 12.05017 115.2219 8.322242 -2.118759 
14.64467 
1 1 1 25 5  5   o 43.15727 10.80771 18.52565       8.518033 7.856118       
15.75236 22.93474       10.12622 37.03678 14.98380 47.84488 11.66847 -10.80809 
18.99125 
1 1 1 25 5  8   o 74.80961 7.869500 54.31755       10.61334 54.41098       
18.69319 54.27310       12.89292 69.97723 15.04295 73.65971 9.807130 -3.682480 
17.95746 
1 1 1 25 5  11  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 25 6  -8  o 31.63416 13.58267 4.203697       14.12768 -6.749932      
19.37113 16.65038       20.64918 30.99713 14.36294 41.57663 17.02902 -10.57949 
22.27737 
1 1 1 25 6  -5  o 58.22445 11.43689 33.68418       11.75287 -1.474134      
21.57413 48.52140       14.01507 37.00827 16.32009 70.23347 11.28507 -33.22521 
19.84183 
1 1 1 25 6  -2  o 18.72720 9.227730 -23.42340      11.25682 -26.83362      
16.30500 -20.31762      15.56019 24.00786 11.67440 24.91625 11.93632 
-0.9083958     16.69633 
1 1 1 25 6  1   o 35.88559 11.89784 11.78272       9.112201 25.57840       
18.07584 7.082406       10.55093 51.27010 16.74581 32.52998 12.53795 18.74012 
20.91943 
1 1 1 25 6  4   o 82.65292 7.612887 64.36263       11.38693 41.55783       
20.41115 74.66719       13.72047 62.89523 17.22490 88.75561 8.552109 -25.86038 
19.23111 
1 1 1 25 6  7   o 32.52398 12.18881 8.862559       9.802697 26.98625       
15.61413 -2.927971      12.59392 49.84043 15.48521 27.33400 12.23538 22.50643 
19.73566 
1 1 1 25 6  10  o 35.97001 10.57870 16.03323       7.428402 33.13277       
10.47729 -1.250735      10.53364 51.41159 11.43067 22.80273 10.57495 28.60886 
15.57208 
1 1 1 25 7  -9  o 33.73273 15.67220 7.824555       23.29519 7.824555       
23.29519 0.000000       0.000000 33.73273 15.67220 ?        ?        0.000000 
15.67220 
1 1 1 25 7  -6  o 35.30841 12.84378 11.02943       10.74582 18.17381       
21.48734 8.646691       12.40903 45.46363 17.78870 34.47566 13.51030 10.98796 
22.33755 
1 1 1 25 7  -3  f 81.39510 8.870878 62.92815       13.00120 55.26757       
24.71185 65.86012       15.28807 72.23674 18.58437 82.77585 10.31495 -10.53911 
21.25505 
1 1 1 25 7  0   o 33.59400 16.68780 -85.17043      39.61315 -85.17043      
39.61315 0.000000       0.000000 33.59400 16.68780 ?        ?        0.000000 
16.68780 
1 1 1 25 7  3   o 104.1559 7.217300 101.4992       13.67354 96.46486       
24.47542 103.7834       16.48618 98.67287 13.94088 104.8245 8.670934 -6.151596 
16.41747 
1 1 1 25 7  6   o 86.86899 7.678078 71.86591       12.08178 102.0608       
22.39199 59.46540       14.34979 100.7346 12.40749 77.72743 10.34385 23.00719 
16.15367 
1 1 1 25 7  9   o 23.72205 9.671185 4.172928       6.621518 -10.71696      
9.558574 17.91061       9.181297 18.84887 9.111629 38.37101 11.86658 -19.52214 
14.96120 
1 1 1 25 8  -7  o 41.79697 15.66541 19.01925       16.19293 17.82270       
22.67651 20.26422       23.13076 42.58173 17.68249 43.86772 18.00177 -1.285995 
25.23359 
1 1 1 25 8  -4  o 81.11741 9.007187 62.92678       13.14668 27.11237       
26.35414 74.79171       15.16884 53.36966 19.98847 88.29190 9.538483 -34.92224 
22.14772 
1 1 1 25 8  -1  o 107.9897 7.803646 109.2857       15.31985 132.5849       
29.32987 100.5441       17.96536 116.1236 14.08854 102.9158 9.650440 13.20777 
17.07682 
1 1 1 25 8  2   o 31.15955 13.03083 2.758087       12.43906 3.878767       
18.22704 1.781137       17.01810 37.14795 15.66785 35.03884 14.97220 2.109112 
21.67137 
1 1 1 25 8  5   o 91.19371 7.646064 78.89347       12.64399 91.22307       
23.27166 73.72935       15.06089 94.57246 13.85574 87.26659 9.587655 7.305870 
16.84947 
1 1 1 25 8  8   o 34.34582 10.75809 13.01768       7.519033 22.34153       
10.74492 4.070723       10.52551 43.41618 12.70991 27.53461 11.77042 15.88157 
17.32295 
1 1 1 25 9  -8  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 25 9  -5  o 60.66574 11.93152 37.74852       12.77586 71.25616       
27.08817 28.16261       14.48853 78.24243 19.08606 51.13696 14.69853 27.10547 
24.08992 
1 1 1 25 9  -2  o 39.40680 12.98467 14.70699       10.85914 -22.03624      
23.00531 25.24077       12.31776 31.70845 14.99622 50.02104 13.24544 -18.31259 
20.00821 
1 1 1 25 9  1   o 48.32035 11.97983 23.26286       10.54210 21.28896       
20.47146 23.97523       12.29814 48.57030 17.71841 48.87536 13.36415 
-0.3050575     22.19330 
1 1 1 25 9  4   o 31.04384 11.75376 7.361466       9.166988 14.72196       
18.07189 4.811459       10.63705 42.31684 16.38123 30.30596 12.29462 12.01088 
20.48176 
1 1 1 25 9  7   o 16.44100 8.161969 -20.00950      9.418830 -32.27492      
14.30259 -10.61700      12.51596 19.42744 9.709952 22.98979 10.92749 -3.562353 
14.61825 
1 1 1 25 10 -6  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 25 10 -3  f 74.20672 10.09962 53.89552       13.36060 42.38235       
28.76334 57.06304       15.08696 60.99147 21.12886 75.84629 11.20565 -14.85482 
23.91643 
1 1 1 25 10 0   o 32.42238 12.39627 7.633998       10.25930 6.822914       
22.75154 7.841016       11.49424 41.47775 17.49998 33.63015 13.05147 7.847595 
21.83095 
1 1 1 25 10 3   o 44.56612 12.31454 20.27048       10.37839 45.56146       
21.74537 12.81021       11.81031 64.16268 17.86043 37.57335 13.49322 26.58933 
22.38441 
1 1 1 25 10 6   o 33.54974 11.87617 11.40680       9.117880 4.760350       
17.67954 13.81518       10.64239 33.86566 14.85895 36.25320 12.83093 -2.387547 
19.63214 
1 1 1 25 11 -4  o 27.19814 12.71542 -10.18751      15.72113 -16.47027      
26.18323 -6.645576      19.65930 33.64035 15.93603 31.83820 14.65134 1.802156 
21.64761 
1 1 1 25 11 -1  o 29.38842 12.11766 3.825139       10.54311 21.26194       
24.28061 -0.2264124     11.70407 48.32961 18.90975 28.04061 12.20121 20.28900 
22.50441 
1 1 1 25 11 2   o 25.44520 11.08954 -0.4866495     9.701390 14.28025       
21.86525 -4.106224      10.82526 43.33233 17.60975 24.80917 11.20391 18.52316 
20.87178 
1 1 1 25 11 5   o 14.22709 7.232131 -36.24192      10.07894 -30.43869      
17.77140 -38.99364      12.23739 23.37322 11.53181 16.29695 8.250517 7.076273 
14.17934 
1 1 1 25 12 -2  o 50.95122 16.21828 29.25357       17.02713 5.947827       
28.29213 42.48881       21.32063 41.76371 18.53916 59.87512 17.99848 -18.11140 
25.83885 
1 1 1 25 12 1   o 41.09564 13.20148 17.45540       11.26206 -9.252438      
23.06684 25.81445       12.90467 34.02950 15.73458 49.06019 13.79521 -15.03069 
20.92569 
1 1 1 25 12 4   o 42.98593 12.83178 20.37331       10.86474 25.40116       
24.36519 19.12547       12.13834 46.54149 18.70311 41.57252 13.72962 4.968975 
23.20148 
1 1 1 25 13 0   o 48.35074 16.19502 26.65701       16.87353 27.28710       
29.19952 26.34111       20.67509 49.52969 20.26405 48.08338 17.76403 1.446312 
26.94796 
1 1 1 26 1  -11 o 29.89087 13.77879 8.726420       17.48980 27.91269       
33.58562 1.587453       20.48688 35.11403 16.99968 28.51841 13.67101 6.595621 
21.81480 
1 1 1 26 1  -8  o 70.05278 11.22303 49.65004       13.90364 37.82022       
17.57554 69.43437       22.72899 58.28323 15.99275 79.38354 16.19239 -21.10031 
22.75876 
1 1 1 26 1  -5  o 44.17862 17.64795 12.51045       21.55234 12.51045       
21.55234 0.000000       0.000000 44.17862 17.64795 ?        ?        0.000000 
17.64795 
1 1 1 26 1  -2  o 230.3484 8.531796 491.2123       35.96948 458.5898       
46.48108 539.9116       56.79093 221.2449 11.51856 239.3560 13.01251 -18.11111 
17.37823 
1 1 1 26 1  1   o 91.94541 6.876329 78.32378       11.48787 82.09318       
19.64923 76.36623       14.16005 93.07799 11.79918 90.45670 8.658737 2.621284 
14.63538 
1 1 1 26 1  4   o 76.54799 7.247729 54.73898       10.03324 50.68487       
16.90996 56.94164       12.46432 71.93565 13.33473 77.68775 8.928417 -5.752098 
16.04779 
1 1 1 26 1  7   o 27.01007 10.28174 5.329911       7.038462 -3.097085      
14.35848 7.995326       8.075220 29.38132 13.11434 30.68245 11.13811 -1.301128 
17.20591 
1 1 1 26 1  10  o 30.30246 12.04537 8.332287       9.994333 5.432588       
13.54899 11.79324       14.80226 30.47664 13.19418 34.70364 14.33831 -4.226992 
19.48521 
1 1 1 26 2  -9  o 29.53058 12.04387 5.811605       10.27402 5.630005       
12.40378 6.208492       18.33702 31.04589 13.00032 35.19927 15.29404 -4.153387 
20.07276 
1 1 1 26 2  -6  o 25.97970 11.58392 -3.132691      11.17140 -5.014161      
14.72241 -0.5790231     17.15191 29.12398 13.11715 33.50303 14.66926 -4.379053 
19.67859 
1 1 1 26 2  -3  o 34.54058 13.08245 8.477510       11.35928 11.50367       
16.02077 5.418123       16.10847 40.39299 15.47962 36.62440 15.02525 3.768589 
21.57259 
1 1 1 26 2  0   o 78.53160 9.441645 58.06946       13.29866 60.87295       
20.08819 55.88220       17.74357 79.06947 14.41210 76.02186 13.23319 3.047615 
19.56594 
1 1 1 26 2  3   o 84.86951 7.047613 67.10058       10.84814 56.07695       
19.02313 72.41303       13.20587 75.45013 14.29907 87.89536 8.307544 -12.44523 
16.53719 
1 1 1 26 2  6   o 15.07624 7.325547 -10.72521      6.387185 -0.4919557     
11.53568 -15.24945      7.670237 27.88247 12.12273 15.67091 7.701243 12.21156 
14.36209 
1 1 1 26 2  9   o 17.50624 8.268191 -6.738855      6.950572 4.989737       
12.68343 -11.77279      8.309356 30.86276 13.04623 17.51186 8.472569 13.35090 
15.55598 
1 1 1 26 3  -10 o 39.18445 12.51134 19.61468       10.12705 25.74092       
11.81190 2.617221       19.67498 43.97770 13.43638 30.44250 14.22983 13.53519 
19.57100 
1 1 1 26 3  -7  o 57.32072 13.37997 34.29802       13.78150 51.09652       
18.43255 13.00355       20.75313 69.33775 14.96359 42.22607 17.15766 27.11168 
22.76608 
1 1 1 26 3  -4  o 68.47140 11.85119 46.00096       14.31410 31.19227       
19.64740 62.75278       20.89671 55.38713 17.39705 78.83878 15.03068 -23.45164 
22.99084 
1 1 1 26 3  -1  o 51.18187 10.71377 25.43946       9.714149 33.50484       
17.99483 22.12244       11.54009 57.96990 16.28668 47.51715 12.92623 10.45274 
20.79287 
1 1 1 26 3  2   o 79.63692 7.598903 59.35488       10.94137 29.18826       
19.37613 73.47713       13.25732 54.56212 17.29378 88.51055 8.279949 -33.94843 
19.17374 
1 1 1 26 3  5   o 90.90343 6.967381 77.51847       11.50377 92.90415       
20.25511 70.19263       13.97670 97.60072 11.56384 85.75554 9.041265 11.84518 
14.67879 
1 1 1 26 3  8   o 32.69466 11.77351 9.863746       8.997527 -4.300240      
13.88710 20.11123       11.81211 27.77942 12.60377 43.40582 13.46572 -15.62639 
18.44399 
1 1 1 26 3  11  o 50.83681 14.27760 43.27975       13.83161 36.49179       
18.71551 51.44942       20.53216 38.04515 15.95220 43.92069 17.32594 -5.875534 
23.55124 
1 1 1 26 4  -8  o 29.19672 12.74911 1.221131       12.87771 -17.33622      
16.70961 28.36512       20.20902 25.72537 12.33592 48.95817 17.64325 -23.23280 
21.52811 
1 1 1 26 4  -5  o 77.81194 11.80909 59.70299       16.28964 68.53899       
22.67458 50.27853       23.41743 81.35960 15.79681 68.20883 18.35457 13.15077 
24.21630 
1 1 1 26 4  -2  o 19.56829 9.368326 -12.84995      9.550861 -15.39252      
16.54005 -11.57808      11.69826 27.58256 12.94187 23.09772 10.85242 4.484838 
16.88984 
1 1 1 26 4  1   o 116.7955 7.318788 127.0749       15.56591 120.7088       
30.77348 129.2637       18.04456 110.4492 15.66191 117.4597 8.450075 -7.010513 
17.79604 
1 1 1 26 4  4   f 22.30372 9.626136 -0.4017301     7.167221 1.907511       
13.41152 -1.324872      8.479644 31.54583 13.37963 23.60989 10.32654 7.935946 
16.90124 
1 1 1 26 4  7   o 41.56872 11.06846 17.62921       8.570784 19.74484       
15.44330 16.68754       10.30314 44.13010 15.47095 40.46434 12.58004 3.665768 
19.94010 
1 1 1 26 4  10  o 36.81369 11.63845 17.42299       8.779945 10.00179       
15.41943 20.98356       10.68048 30.67365 13.64799 39.01667 12.87844 -8.343027 
18.76491 
1 1 1 26 5  -9  o 36.49813 15.89928 15.38626       19.92108 15.38626       
19.92108 0.000000       0.000000 36.49813 15.89928 ?        ?        0.000000 
15.89928 
1 1 1 26 5  -6  o 92.63761 10.85982 84.35256       18.06338 101.1144       
25.13000 66.43456       25.98226 99.22012 14.24712 77.12385 18.61850 22.09627 
23.44417 
1 1 1 26 5  -3  o 54.08368 11.12810 28.81052       10.64785 37.48236       
19.93358 25.34826       12.59535 60.10306 17.23049 50.22222 13.43859 9.880840 
21.85144 
1 1 1 26 5  0   o 109.4713 10.64624 114.2496       21.06085 140.0890       
47.01966 107.7644       23.55600 113.5820 23.39716 105.5323 12.43439 8.049652 
26.49606 
1 1 1 26 5  3   o 135.4101 6.684959 170.3423       16.56755 177.1812       
28.63989 166.9028       20.31089 135.6240 11.65101 133.2287 8.372149 2.395325 
14.34708 
1 1 1 26 5  6   o 49.79522 10.39334 24.76562       9.166142 16.80745       
16.40805 28.37582       11.05137 42.76693 15.82009 52.87860 11.72632 -10.11167 
19.69217 
1 1 1 26 5  9   o 36.41320 11.33272 15.45349       8.358776 8.810831       
14.70956 18.62148       10.15829 31.99187 13.79897 39.04808 12.53726 -7.056219 
18.64389 
1 1 1 26 6  -7  o 50.05748 15.26764 28.68369       15.26030 13.80252       
20.87678 45.75807       22.36236 40.76445 16.95026 60.47044 18.48968 -19.70599 
25.08345 
1 1 1 26 6  -4  o 31.44923 12.34127 6.298376       10.36643 32.65315       
21.01558 -2.176281      11.91716 56.07061 18.03596 27.53170 12.13587 28.53891 
21.73879 
1 1 1 26 6  -1  o 53.18435 11.37847 27.85350       10.74095 32.55124       
20.73278 26.13011       12.55752 56.68699 17.88063 51.11930 13.29612 5.567692 
22.28236 
1 1 1 26 6  2   f 120.9384 8.146726 137.2607       17.92746 209.6613       
56.34704 129.1064       18.91009 139.1686 22.91992 116.9936 8.897968 22.17503 
24.58651 
1 1 1 26 6  5   o 38.48470 11.49805 14.66738       8.720783 31.73520       
16.55443 8.111517       10.25983 54.87850 15.69273 32.67033 12.41904 22.20817 
20.01235 
1 1 1 26 6  8   o 62.31527 9.318656 40.30164       10.30177 57.25925       
18.76108 32.98156       12.32632 68.04144 15.42151 53.53341 12.76097 14.50802 
20.01663 
1 1 1 26 7  -8  o 25.91103 12.85159 -31.54895      23.14541 -31.54895      
23.14541 0.000000       0.000000 25.91103 12.85159 ?        ?        0.000000 
12.85159 
1 1 1 26 7  -5  o 32.97852 12.92016 7.721703       11.34633 28.23169       
30.32746 4.383662       12.23486 53.31355 21.04885 31.37508 13.00524 21.93847 
24.74248 
1 1 1 26 7  -2  o 76.03591 9.359817 55.22409       12.75048 54.92727       
25.11926 55.32712       14.79871 71.90986 18.85443 75.51217 11.03334 -3.602310 
21.84546 
1 1 1 26 7  1   o 27.75138 11.37703 2.970717       9.227538 -1.637318      
19.16935 4.360513       10.52750 35.38565 15.50041 30.26800 12.24794 5.117645 
19.75537 
1 1 1 26 7  4   o 89.23272 7.739302 75.32449       12.51445 47.66373       
22.95781 87.01838       14.92718 66.16244 18.32832 95.59087 8.624936 -29.42844 
20.25628 
1 1 1 26 7  7   o 29.50672 12.43517 4.644470       11.46692 5.786807       
16.61208 3.604773       15.84822 33.69509 14.59860 32.15304 14.08889 1.542049 
20.28831 
1 1 1 26 8  -6  o 32.59441 15.73077 -23.77547      28.20395 -23.77547      
28.20395 0.000000       0.000000 32.59441 15.73077 ?        ?        0.000000 
15.73077 
1 1 1 26 8  -3  o 74.19766 14.19385 56.34024       18.57286 78.97205       
45.53038 51.82254       20.34231 79.11799 26.60241 70.04496 16.19178 9.073029 
31.14260 
1 1 1 26 8  0   o 55.35310 11.69356 30.39954       11.47547 49.05287       
23.67593 24.67186       13.11952 67.91435 18.53150 49.46146 13.91010 18.45289 
23.17127 
1 1 1 26 8  3   o 90.22865 7.977224 77.18576       13.03788 69.62689       
24.31623 80.23566       15.44583 81.01018 16.94484 91.42184 9.363185 -10.41166 
19.35967 
1 1 1 26 8  6   f 19.29669 9.266794 -11.70066      9.506248 -24.93460      
15.21642 -3.229110      12.17445 22.21576 10.90329 26.11346 11.82913 -3.897705 
16.08758 
1 1 1 26 9  -4  o 112.1574 8.156610 121.0693       16.62884 126.8023       
32.82910 119.0908       19.28599 106.2153 17.49680 110.1584 9.663319 -3.943069 
19.98794 
1 1 1 26 9  -1  o 35.21599 12.72007 10.74553       10.51293 39.41185       
23.11387 3.268464       11.80463 60.17149 18.86452 30.50259 12.71982 29.66891 
22.75223 
1 1 1 26 9  2   o 55.72509 11.18420 31.10134       11.01030 43.60649       
22.26053 27.05127       12.66841 62.84377 18.26450 51.17983 13.37552 11.66394 
22.63839 
1 1 1 26 9  5   f 33.76795 12.05101 11.02578       9.406584 3.808316       
17.95220 13.75733       11.04408 34.43388 15.04398 36.92007 13.07042 -2.486191 
19.92880 
1 1 1 26 10 -5  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 26 10 -2  f 38.32965 13.34955 14.26232       11.48944 51.11413       
30.37693 8.110307       12.41147 64.17254 21.72838 33.85048 13.43343 30.32206 
25.54564 
1 1 1 26 10 1   o 19.24758 9.153028 -10.07957      8.801177 -5.972125      
20.13302 -11.04994      9.785740 33.32705 15.14191 20.29582 9.651484 13.03123 
17.95630 
1 1 1 26 10 4   o 40.24300 12.44236 17.20955       10.09460 24.12588       
20.35195 14.95282       11.62542 46.44189 17.53016 38.20226 13.42135 8.239632 
22.07802 
1 1 1 26 11 -3  o 38.47225 19.05779 -55.68935      50.30386 -55.68935      
50.30386 0.000000       0.000000 38.47225 19.05779 ?        ?        0.000000 
19.05779 
1 1 1 26 11 0   o 41.85111 13.20342 18.32304       11.30445 36.54370       
25.92265 14.04435       12.56182 55.31356 19.97491 38.25172 13.89094 17.06184 
24.33013 
1 1 1 26 11 3   o 29.09334 11.83947 5.295298       9.900752 29.20728       
21.79859 -0.9195961     11.11316 49.41803 18.24365 26.27948 11.64463 23.13856 
21.64320 
1 1 1 27 1  -10 o 40.41970 12.73612 20.89245       10.52093 20.34615       
12.24430 22.43375       20.56662 38.93192 13.76450 38.44393 16.44408 0.4879913 
21.44456 
1 1 1 27 1  -7  o 50.35415 13.74273 26.60876       13.01906 21.54935       
16.76465 34.29582       20.66449 46.08844 16.12137 55.68353 17.88186 -9.595093 
24.07612 
1 1 1 27 1  -4  f 125.8125 9.993425 150.3745       22.82205 168.1956       
35.49858 137.8194       29.79575 130.1175 15.19224 118.3428 14.02957 11.77473 
20.67929 
1 1 1 27 1  -1  f 129.2310 6.588483 154.6068       15.53160 167.4075       
25.92070 147.4364       19.39991 133.2638 10.71802 125.7152 8.481053 7.548630 
13.66764 
1 1 1 27 1  2   o 87.35780 7.082371 71.08985       11.22624 50.97777       
19.59558 80.91584       13.69675 71.47055 15.43210 92.98860 8.129551 -21.51805 
17.44246 
1 1 1 27 1  5   o 24.20540 10.43399 -0.2176838     8.399700 17.30891       
12.27250 -15.66361      11.52102 42.25972 13.79800 21.24146 10.20097 21.01826 
17.15939 
1 1 1 27 1  8   o 21.41003 9.458649 -1.303206      7.279124 -12.00025      
13.03761 3.541417       8.773968 23.85086 11.28289 26.91195 11.07045 -3.061094 
15.80691 
1 1 1 27 1  11  o 27.57934 11.87000 10.22935       10.83690 18.38159       
14.60616 0.2463518      16.16323 31.63637 13.69775 24.87828 11.98185 6.758081 
18.19872 
1 1 1 27 2  -11 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 27 2  -8  o 25.06709 11.35111 -3.575644      11.19892 -6.403315      
14.58973 0.4799013      17.47260 27.39886 12.61334 32.73961 14.54955 -5.340754 
19.25579 
1 1 1 27 2  -5  o 66.22531 12.08404 43.65666       14.10716 38.38803       
19.27110 49.73985       20.70731 60.26976 16.82673 68.65636 16.65050 -8.386608 
23.67230 
1 1 1 27 2  -2  o 29.08975 12.01444 2.822797       10.38746 18.56917       
17.17061 -6.266261      13.04533 45.78242 16.28778 27.10097 12.26353 18.68145 
20.38837 
1 1 1 27 2  1   o 82.30519 7.785122 63.47575       11.58809 81.52010       
23.15467 57.44605       13.38492 91.10207 14.36254 77.78036 9.606496 13.32171 
17.27910 
1 1 1 27 2  4   o 125.0332 6.550436 145.6398       14.93794 129.2891       
25.06532 154.6457       18.60234 115.3734 12.04794 128.3178 7.960142 -12.94433 
14.44011 
1 1 1 27 2  7   o 34.42033 11.88872 11.13366       9.103367 2.818087       
13.78618 17.56278       12.12199 31.70969 13.51079 41.65019 13.71869 -9.940500 
19.25471 
1 1 1 27 2  10  o 46.78650 13.80103 30.68237       12.62640 30.48659       
17.62657 30.88871       18.09550 41.97100 16.19751 41.92836 16.34686 
0.4264450E-01  23.01259 
1 1 1 27 3  -9  o 33.49320 13.45174 11.91581       12.59576 11.33124       
15.74094 12.95642       21.00187 34.05572 14.47186 36.20918 16.02803 -2.153461 
21.59473 
1 1 1 27 3  -6  o 23.09352 10.84394 -10.58115      11.65033 -12.92434      
15.87359 -7.845081      17.15278 27.14400 12.71766 30.27095 13.83933 -3.126949 
18.79537 
1 1 1 27 3  -3  o 28.98480 11.46637 4.814558       9.016446 -11.62096      
17.08515 11.15886       10.61497 29.33759 13.55686 36.00909 12.80690 -6.671503 
18.64954 
1 1 1 27 3  0   o 115.6378 10.33094 126.9631       21.63471 75.64493       
45.21926 142.1973       24.63753 82.13093 26.46033 122.0729 11.15041 -39.94198 
28.71377 
1 1 1 27 3  3   o 72.36879 7.892294 49.46439       10.28405 41.62030       
18.49274 52.97638       12.37391 63.61711 15.92063 74.49818 9.276035 -10.88108 
18.42583 
1 1 1 27 3  6   o 79.96165 7.674450 60.77583       11.09352 62.98529       
19.67122 59.74545       13.43349 78.08703 14.29061 78.49265 9.547491 
-0.4056244     17.18651 
1 1 1 27 3  9   o 46.90123 15.93965 30.82103       16.34792 29.44037       
53.84977 30.96119       17.15768 42.53355 20.79886 46.53059 16.30739 -3.997040 
26.42959 
1 1 1 27 4  -7  o 47.39575 14.78044 24.89109       14.21032 17.19230       
19.37395 33.85587       20.90626 42.49533 16.80903 53.29280 18.02585 -10.79746 
24.64700 
1 1 1 27 4  -4  o 49.26426 11.87218 24.27455       10.57858 8.278701       
20.48581 30.09086       12.35302 40.81227 16.86549 54.71172 12.59681 -13.89945 
21.05052 
1 1 1 27 4  -1  o 20.90854 10.07751 -16.86143      11.48459 -23.04338      
17.50131 -12.18613      15.21993 26.28068 12.60818 27.16751 12.63725 
-0.8868275     17.85122 
1 1 1 27 4  2   o 104.1378 10.97948 104.0596       20.61119 88.28129       
46.73583 107.8694       22.96512 87.04977 26.74868 105.5329 12.10895 -18.48314 
29.36186 
1 1 1 27 4  5   o 71.91137 8.307279 49.37393       10.73243 54.78551       
20.74250 47.39550       12.54175 72.11679 16.12022 69.75462 10.11911 2.362175 
19.03308 
1 1 1 27 4  8   o 43.26548 11.02245 20.44312       8.752863 33.92730       
15.92321 14.60453       10.47786 52.13975 15.52752 36.53040 12.74689 15.60934 
20.08948 
1 1 1 27 5  -8  o 38.06884 16.92978 14.03106       23.69733 14.03106       
23.69733 0.000000       0.000000 38.06884 16.92978 ?        ?        0.000000 
16.92978 
1 1 1 27 5  -5  o 49.56880 12.70193 25.23225       11.57603 -11.91035      
29.13093 32.19730       12.61480 38.44330 17.74268 56.10433 12.59389 -17.66103 
21.75796 
1 1 1 27 5  -2  o 35.40420 12.37494 10.99611       9.877297 9.760436       
19.11353 11.44633       11.53722 40.96864 16.52944 36.87263 13.32428 4.096004 
21.23108 
1 1 1 27 5  1   o 81.81272 10.64386 64.36006       15.56036 80.73518       
22.71085 49.87181       21.36235 90.22503 14.22418 69.48985 16.94821 20.73518 
22.12620 
1 1 1 27 5  4   o 23.82711 11.12040 -10.04655      11.94281 2.851488       
42.23585 -11.16745      12.45095 50.60700 22.54733 24.03048 11.26034 26.57652 
25.20273 
1 1 1 27 5  7   o 35.69848 11.58672 13.32349       8.658869 21.14698       
15.93437 10.04523       10.31470 43.29679 15.65685 33.02010 12.47605 10.27669 
20.01971 
1 1 1 27 6  -6  o 30.94930 12.38679 6.803767       10.63972 26.52606       
21.23787 0.1952763      12.29372 48.11090 17.95842 28.18757 12.37857 19.92333 
21.81133 
1 1 1 27 6  -3  o 53.89555 11.92517 29.09981       11.45174 54.23770       
22.51370 20.32571       13.30098 71.43050 17.38512 45.21236 14.32822 26.21814 
22.52865 
1 1 1 27 6  0   f 115.3986 7.477682 124.6241       15.70843 111.2795       
28.59402 130.3922       18.79930 105.4264 15.26302 117.5556 8.801429 -12.12923 
17.61888 
1 1 1 27 6  3   o 78.59543 10.36143 59.87648       14.54144 66.24400       
21.20301 54.22193       19.98077 80.50078 14.94103 72.35159 15.55163 8.149185 
21.56588 
1 1 1 27 6  6   o 49.24654 15.60251 27.68490       15.77287 15.10564       
52.52202 28.93183       16.53615 50.13514 23.37244 50.10679 15.98627 
0.2834702E-01  28.31664 
1 1 1 27 7  -7  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 27 7  -4  o 117.6754 7.944360 132.1823       17.00993 120.8099       
31.04847 137.0594       20.33279 105.6033 16.61273 118.8527 9.424434 -13.24947 
19.09981 
1 1 1 27 7  -1  o 66.98252 10.49932 43.75385       12.44852 39.01648       
28.45487 44.87514       13.84359 60.65456 21.01509 67.40350 11.64265 -6.748947 
24.02468 
1 1 1 27 7  2   o 71.57712 8.932711 49.18126       11.44742 93.15424       
22.07889 33.01451       13.38738 96.84937 12.76699 56.94639 13.11524 39.90298 
18.30316 
1 1 1 27 7  5   o 32.16690 14.19339 0.5883666      16.34111 0.5883666      
16.34111 0.000000       0.000000 32.16690 14.19339 ?        ?        0.000000 
14.19339 
1 1 1 27 8  -5  o 49.73765 22.02361 28.31716       39.68436 28.31716       
39.68436 0.000000       0.000000 49.73765 22.02361 ?        ?        0.000000 
22.02361 
1 1 1 27 8  -2  o 60.45269 11.47586 36.83988       12.23283 33.96511       
25.44819 37.70377       13.95028 55.64406 19.82536 60.45379 12.99478 -4.809727 
23.70463 
1 1 1 27 8  1   o 64.05406 10.33159 40.41835       11.70008 17.15438       
23.46626 48.11495       13.49743 46.15685 18.42259 69.72418 10.93672 -23.56733 
21.42437 
1 1 1 27 8  4   o 58.74216 10.09456 34.80149       10.46177 19.14279       
20.04190 40.66615       12.26542 44.11482 17.20239 63.06973 11.02709 -18.95491 
20.43328 
1 1 1 27 9  -3  o 26.86030 12.71070 -13.85728      16.57056 -98.19639      
42.40820 1.339624       18.00168 31.39393 15.82873 33.76008 14.89670 -2.366150 
21.73615 
1 1 1 27 9  0   o 26.32412 11.45248 -0.1535039     10.30839 26.55462       
22.86295 -6.968415      11.54890 50.20901 18.65425 24.28601 11.19566 25.92300 
21.75600 
1 1 1 27 9  3   o 60.37570 10.40205 37.00237       11.07958 9.498081       
22.79515 45.50998       12.67787 40.20765 17.25826 66.89951 10.71586 -26.69186 
20.31445 
1 1 1 27 10 -1  f 18.86761 9.408498 -30.82401      13.09673 -20.41755      
22.43052 -36.20681      16.13214 30.07581 14.38776 21.06267 10.49335 9.013142 
17.80780 
1 1 1 27 10 2   o 37.96651 12.70953 14.90543       10.39200 -12.30527      
22.59690 22.20397       11.70300 32.11312 15.08662 45.17708 13.27561 -13.06396 
20.09596 
1 1 1 28 1  -9  o 45.04560 16.64517 29.05113       18.15452 12.09253       
32.29565 36.88565       21.95105 38.49812 18.07014 48.35106 18.21622 -9.852932 
25.65854 
1 1 1 28 1  -6  o 62.97959 12.51893 40.25784       13.92201 38.49096       
18.41629 42.61416       21.26744 59.84798 16.34961 62.32102 17.77505 -2.473042 
24.15082 
1 1 1 28 1  -3  o 54.61940 13.55149 30.03387       13.48217 35.53690       
18.78946 24.19366       19.35651 58.73057 16.69237 50.23734 17.33685 8.493229 
24.06661 
1 1 1 28 1  0   o 62.26191 13.30529 38.47682       14.70197 81.92817       
34.68238 28.95849       16.23259 87.48818 21.75223 53.76487 15.58837 33.72331 
26.76110 
1 1 1 28 1  3   o 93.85375 6.996926 82.34904       11.93261 97.60092       
20.95421 75.02943       14.51623 100.4737 11.60860 88.92636 9.044876 11.54738 
14.71630 
1 1 1 28 1  6   o 18.72157 8.631389 -4.876014      6.867036 -8.429640      
12.47092 -3.329653      8.226556 25.00475 11.56441 21.80970 9.815711 3.195055 
15.16851 
1 1 1 28 1  9   o 24.90581 10.46177 3.538879       8.073171 2.566927       
14.75099 3.954506       9.646073 29.43310 13.20365 26.56348 11.30937 2.869619 
17.38500 
1 1 1 28 2  -10 x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 28 2  -7  o 26.13386 11.73514 -2.850693      11.68258 -0.2880370     
15.57504 -6.147220      17.66494 31.17824 13.80184 30.54103 13.99287 0.6372128 
19.65429 
1 1 1 28 2  -4  o 89.07439 10.03805 76.19175       16.07949 97.73283       
22.38053 53.20957       23.11703 99.79749 12.52917 70.83371 17.84092 28.96378 
21.80089 
1 1 1 28 2  -1  o 63.73849 9.577573 38.97835       10.82741 57.63479       
19.71777 30.92428       12.95541 75.81626 14.74063 55.69693 12.95366 20.11933 
19.62354 
1 1 1 28 2  2   o 92.84035 11.07610 82.96676       18.44900 44.11276       
41.27574 92.66702       20.62379 66.43452 24.98892 97.89433 11.74520 -31.45981 
27.61152 
1 1 1 28 2  5   o 101.7722 7.288692 97.45492       13.48659 71.16676       
25.12458 108.0957       15.98473 81.81133 17.31907 106.8124 8.240332 -25.00111 
19.17950 
1 1 1 28 2  8   o 29.37673 11.60980 7.023288       9.234848 -13.17099      
46.48261 7.853133       9.422682 40.32420 19.63196 30.20336 11.79035 10.12084 
22.90036 
1 1 1 28 3  -8  o 49.74525 18.89155 37.84161       23.72663 37.84161       
23.72663 0.000000       0.000000 49.74525 18.89155 ?        ?        0.000000 
18.89155 
1 1 1 28 3  -5  o 74.97823 14.00132 57.70516       18.50716 64.44028       
30.95885 53.95982       23.08645 74.36776 21.51794 70.19773 17.91063 4.170029 
27.99665 
1 1 1 28 3  -2  o 35.98027 12.32614 11.62722       9.776717 20.67983       
18.95843 8.347602       11.41108 47.71890 17.10001 34.20224 13.07436 13.51667 
21.52555 
1 1 1 28 3  1   o 40.52096 11.77202 16.02655       9.249101 -3.443002      
17.99523 23.01632       10.78229 33.57856 14.85136 48.14987 12.21575 -14.57130 
19.22986 
1 1 1 28 3  4   o 75.32551 12.75771 56.51891       16.96044 83.47282       
45.87753 52.25194       18.25361 82.57877 26.65722 71.59323 14.42902 10.98553 
30.31178 
1 1 1 28 3  7   o 74.21423 13.78136 60.45792       18.03008 31.59089       
50.13725 64.74557       19.32275 52.07275 23.74989 76.32393 14.35948 -24.25118 
27.75341 
1 1 1 28 4  -6  o 42.71266 14.75322 19.29885       14.01867 28.98116       
19.53834 9.025873       20.12549 50.23705 17.41346 38.64790 16.39082 11.58915 
23.91417 
1 1 1 28 4  -3  f 27.68751 11.57305 2.123238       9.804647 12.56773       
19.48213 -1.419321      11.34622 42.47268 16.83819 27.28389 11.93901 15.18879 
20.64133 
1 1 1 28 4  0   o 37.52622 12.17022 13.23068       9.554020 13.06826       
18.57538 13.28910       11.14057 42.60514 16.57568 38.33138 13.15687 4.273762 
21.16262 
1 1 1 28 4  3   o 32.52651 11.57581 9.046426       8.673631 38.76018       
16.85160 -1.662461      10.11660 61.30625 15.11443 25.60284 11.23666 35.70341 
18.83371 
1 1 1 28 4  6   o 27.31521 10.86524 4.873498       8.136947 -2.055954      
15.02352 7.750046       9.679612 29.83218 13.35789 31.15205 12.00847 -1.319874 
17.96209 
1 1 1 28 5  -7  o 42.77411 18.49436 22.68710       26.55233 22.68710       
26.55233 0.000000       0.000000 42.77411 18.49436 ?        ?        0.000000 
18.49436 
1 1 1 28 5  -4  o 44.68314 15.22949 20.10835       14.92411 12.98017       
21.79939 26.39647       20.47460 42.92986 17.53010 50.35492 17.79965 -7.425064 
24.98263 
1 1 1 28 5  -1  o 45.86799 12.68587 21.04928       11.00788 15.87525       
24.81974 22.31625       12.28190 47.30038 18.92307 47.14891 13.52742 0.1514778 
23.26099 
1 1 1 28 5  2   o 26.53168 11.16561 1.524657       9.223948 41.51110       
19.30652 -10.30210      10.49979 62.85067 16.55391 21.81826 10.26096 41.03242 
19.47612 
1 1 1 28 5  5   o 49.98122 10.70325 25.51828       9.495897 50.15214       
18.36524 16.52923       11.09398 67.61389 15.20904 40.11541 13.11980 27.49849 
20.08592 
1 1 1 28 6  -5  o 51.64170 21.90831 31.72007       35.97296 31.72007       
35.97296 0.000000       0.000000 51.64170 21.90831 ?        ?        0.000000 
21.90831 
1 1 1 28 6  -2  f 39.14823 12.95171 14.85689       10.80007 36.86226       
22.93023 8.583618       12.24310 58.10896 18.85507 34.54681 13.45242 23.56214 
23.16207 
1 1 1 28 6  1   f 32.48365 12.15443 8.310046       9.739923 32.67849       
19.97462 0.7086274      11.15609 55.55875 17.55343 28.19068 12.08610 27.36807 
21.31189 
1 1 1 28 6  4   f 24.09277 10.47201 -0.1895694     8.603065 -13.04854      
16.49809 4.612907       10.08239 27.29884 12.84584 29.19481 11.92171 -1.895967 
17.52550 
1 1 1 28 6  7   x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 28 7  -3  o 33.07411 12.50396 9.193678       10.36483 -7.869606      
22.71764 13.67931       11.64779 34.16242 15.73160 37.64883 13.41277 -3.486416 
20.67331 
1 1 1 28 7  0   o 39.16762 12.67006 15.20676       10.35993 0.6592095      
21.52841 19.59082       11.81832 37.11278 16.33746 43.74002 13.45278 -6.627235 
21.16341 
1 1 1 28 7  3   o 22.64275 10.09902 -2.198017      8.497703 -22.89743      
16.39512 5.405280       9.936571 24.33179 11.80291 29.62748 11.93058 -5.295692 
16.78235 
1 1 1 28 8  -4  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 28 8  -1  o 32.32444 12.49757 8.184415       10.50856 -10.65787      
23.69671 12.79698       11.72445 34.01038 15.80302 36.91413 13.41772 -2.903759 
20.73091 
1 1 1 28 8  2   o 51.86442 11.75466 28.10434       10.90022 38.12457       
22.77784 25.12807       12.41393 56.29686 18.81652 48.24695 13.51764 8.049911 
23.16869 
1 1 1 28 9  1   o 36.52668 14.39853 11.43683       14.17030 2.676676       
23.96243 16.14762       17.57205 37.75071 16.88920 41.01057 16.07545 -3.259861 
23.31664 
1 1 1 29 1  -8  o 36.01227 14.18647 13.73270       13.74757 8.946124       
18.83194 19.19400       20.11547 35.16785 15.38525 40.41600 16.70790 -5.248154 
22.71255 
1 1 1 29 1  -5  o 33.45574 13.99448 4.245803       14.35178 8.603817       
24.12628 1.859134       17.85427 42.65737 18.01057 35.18642 15.18967 7.470951 
23.56070 
1 1 1 29 1  -2  o 79.17835 10.80214 60.47032       15.24550 61.46174       
21.45183 59.45857       21.67062 77.83768 15.60131 76.33989 16.02074 1.497795 
22.36213 
1 1 1 29 1  1   o 112.0302 6.939622 116.9883       14.15911 100.1510       
24.52526 125.4060       17.34096 101.0161 13.61178 115.5781 8.251888 -14.56207 
15.91773 
1 1 1 29 1  4   o 50.07248 9.897054 24.57836       8.748602 22.91937       
15.64505 25.33313       10.55272 47.95733 15.57509 50.34665 11.67842 -2.389313 
19.46713 
1 1 1 29 1  7   o 34.94020 10.92732 12.55183       7.760821 -7.590210      
14.24479 21.05429       9.255002 26.49427 12.29067 44.60391 11.31835 -18.10964 
16.70825 
1 1 1 29 2  -6  o 31.18358 13.12983 4.152414       12.76495 -6.260320      
17.37941 16.35004       18.81007 30.32827 13.88948 42.18064 16.60127 -11.85238 
21.64532 
1 1 1 29 2  -3  o 55.05595 13.91465 30.83268       14.02769 12.65190       
19.55324 50.11311       20.13588 42.63203 16.87917 69.48177 16.14217 -26.84974 
23.35542 
1 1 1 29 2  0   o 85.97602 10.32794 70.79902       15.92653 61.14550       
22.58598 80.34646       22.46156 77.28922 16.47034 90.06068 14.08858 -12.77146 
21.67396 
1 1 1 29 2  3   o 45.96020 11.29604 21.01420       9.434597 14.20904       
18.30443 23.47614       11.00972 42.83350 16.51285 48.37654 12.38244 -5.543037 
20.63975 
1 1 1 29 2  6   o 22.46994 9.785450 -0.3441354     7.541062 12.22458       
13.63379 -5.884308      9.051759 37.22245 14.27631 21.34971 9.866389 15.87273 
17.35393 
1 1 1 29 3  -7  o 28.56300 13.62817 -12.84631      19.84985 -12.84631      
19.84985 0.000000       0.000000 28.56300 13.62817 ?        ?        0.000000 
13.62817 
1 1 1 29 3  -4  o 34.37071 13.93778 6.874819       13.66416 3.966194       
19.69286 9.575305       18.97519 37.41631 16.05001 39.73916 16.30581 -2.322853 
22.87973 
1 1 1 29 3  -1  o 58.37257 16.08225 35.15387       17.73086 0.000000       
0.000000 35.15387       17.73086 ?        ?        58.37257 16.08225 0.000000 
16.08225 
1 1 1 29 3  2   o 64.84959 9.340790 40.47710       10.76680 87.51464       
21.17413 24.07382       12.50399 94.33618 12.57694 48.82619 13.52659 45.50999 
18.47019 
1 1 1 29 3  5   o 28.43699 11.85363 3.278192       10.24571 -18.30546      
15.29224 20.85863       13.80141 24.50029 11.76241 44.57840 14.63602 -20.07811 
18.77678 
1 1 1 29 3  8   o 35.30490 15.09570 14.53330       17.32032 14.53330       
17.32032 0.000000       0.000000 35.30490 15.09570 ?        ?        0.000000 
15.09570 
1 1 1 29 4  -5  o 45.56790 19.59013 16.69917       29.45486 16.69917       
29.45486 0.000000       0.000000 45.56790 19.59013 ?        ?        0.000000 
19.59013 
1 1 1 29 4  -2  o 38.08965 12.68627 13.82462       10.35558 18.64511       
20.31064 12.13131       12.03776 46.07801 17.48359 37.36652 13.59373 8.711487 
22.14645 
1 1 1 29 4  1   o 42.09774 12.32409 17.64363       10.10243 13.49892       
22.41936 18.69965       11.31646 44.47392 17.91659 43.32634 13.13268 1.147572 
22.21422 
1 1 1 29 4  4   o 32.05862 11.54882 9.118458       8.658161 36.40938       
16.92878 -0.5490183     10.07565 57.64618 15.64527 25.79697 11.27050 31.84921 
19.28208 
1 1 1 29 4  7   o 36.27329 13.00373 15.11094       10.96447 21.57269       
16.69630 10.21127       14.53881 40.99414 15.78006 33.57657 14.06830 7.417568 
21.14066 
1 1 1 29 5  -6  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 29 5  -3  o 34.35352 12.74621 10.25356       10.66718 6.896973       
22.28375 11.25137       12.14969 39.72524 17.05772 36.05685 13.55856 3.668396 
21.78992 
1 1 1 29 5  0   o 42.16868 12.38897 17.95092       10.19293 13.82485       
21.10721 19.20577       11.64016 43.34804 17.41204 43.55143 13.34373 
-0.2033920     21.93705 
1 1 1 29 5  3   o 33.32540 11.87425 10.12086       9.129230 22.14126       
19.41022 6.706522       10.34485 46.64437 17.21612 31.15486 12.29561 15.48951 
21.15601 
1 1 1 29 5  6   o 32.14642 12.51700 9.690517       10.59918 -4.015515      
16.51100 19.29785       13.82353 28.87259 13.33677 40.53105 14.59353 -11.65846 
19.76969 
1 1 1 29 6  -4  o 33.22719 16.14826 -29.86197      31.07767 -29.86197      
31.07767 0.000000       0.000000 33.22719 16.14826 ?        ?        0.000000 
16.14826 
1 1 1 29 6  -1  o 21.20750 9.885048 -7.446114      9.388629 -13.19123      
19.77642 -5.774572      10.66736 30.42706 14.23654 23.71339 10.86801 6.713673 
17.91069 
1 1 1 29 6  2   o 24.86192 10.65590 0.8104562      8.667537 8.343669       
17.63619 -1.588526      9.952409 37.35888 15.56049 24.93266 11.03516 12.42622 
19.07626 
1 1 1 29 6  5   o 37.65363 16.12915 11.33046       19.83751 11.33046       
19.83751 0.000000       0.000000 37.65363 16.12915 ?        ?        0.000000 
16.12915 
1 1 1 29 7  -2  o 41.26854 19.49684 -10.81033      38.69958 -10.81033      
38.69958 0.000000       0.000000 41.26854 19.49684 ?        ?        0.000000 
19.49684 
1 1 1 29 7  1   o 55.46658 11.74623 32.08904       11.55325 48.33326       
24.21182 27.29984       13.14649 62.60600 19.25518 50.04943 13.87129 12.55656 
23.73130 
1 1 1 30 1  -7  o 52.04753 19.24981 39.46664       24.29153 39.46664       
24.29153 0.000000       0.000000 52.04753 19.24981 ?        ?        0.000000 
19.24981 
1 1 1 30 1  -4  o 40.53399 14.14165 15.58041       12.89603 27.92196       
18.32683 3.475947       18.14995 51.57858 16.86240 36.10940 15.44669 15.46917 
22.86790 
1 1 1 30 1  -1  o 36.78283 12.39279 12.42614       9.881123 38.36634       
21.81433 5.729894       11.08335 60.61490 18.20225 31.80424 12.67131 28.81066 
22.17846 
1 1 1 30 1  2   o 48.97846 10.76700 23.70651       9.388794 49.17569       
18.50276 14.87460       10.89573 69.34844 15.01298 39.58454 13.00476 29.76390 
19.86236 
1 1 1 30 1  5   o 47.40586 10.60009 22.80699       8.966357 27.02000       
16.57141 21.06302       10.66186 49.90271 16.01199 44.98221 12.50081 4.920494 
20.31389 
1 1 1 30 1  8   f 22.95081 10.39191 -1.059400      9.383913 -1.318069      
14.25434 -0.8615524     12.46636 26.94902 12.42846 25.81724 11.80126 1.131779 
17.13873 
1 1 1 30 2  -5  o 23.67385 11.26165 -13.45317      13.34495 2.343828       
23.92649 -20.58635      16.07804 38.07262 16.96607 24.47659 11.82852 13.59604 
20.68239 
1 1 1 30 2  -2  o 30.17820 11.87884 5.705952       9.631744 27.62284       
19.20636 -1.657834      11.13284 51.95733 17.27570 26.80361 11.77501 25.15372 
20.90696 
1 1 1 30 2  1   o 56.60312 10.15436 31.32811       10.13314 28.36994       
19.76862 32.38234       11.80144 52.82951 17.52489 57.04230 11.69657 -4.212791 
21.06968 
1 1 1 30 2  4   f 35.56351 11.54373 12.38539       8.594680 11.29399       
15.93490 12.83314       10.20656 38.45695 15.23396 36.61388 12.59179 1.843075 
19.76428 
1 1 1 30 2  7   o 62.68574 8.975166 40.70487       10.00332 50.11723       
18.22898 36.64914       11.96597 62.23285 15.93522 57.06030 11.84558 5.172550 
19.85570 
1 1 1 30 3  -6  o 39.39824 18.04076 8.026475       29.30662 8.026475       
29.30662 0.000000       0.000000 39.39824 18.04076 ?        ?        0.000000 
18.04076 
1 1 1 30 3  -3  o 19.63255 9.331685 -10.29914      9.127147 22.31833       
18.78153 -20.38368      10.44321 46.89522 16.99203 18.17119 8.940997 28.72403 
19.20079 
1 1 1 30 3  0   o 78.82764 8.547372 59.41220       12.13404 48.72254       
22.61284 63.73483       14.37960 66.80917 18.06116 81.10732 9.891674 -14.29816 
20.59249 
1 1 1 30 3  3   o 47.10366 14.13454 23.34053       13.15746 25.15829       
21.20391 22.20236       16.77841 49.26279 18.02323 46.39930 16.13373 2.863495 
24.18954 
1 1 1 30 3  6   o 42.73155 11.52309 20.14488       9.218196 23.50570       
17.18984 18.78827       10.92134 43.77042 16.19233 40.65756 12.99389 3.112858 
20.76133 
1 1 1 30 4  -4  o 57.12893 22.93422 45.90969       36.59525 45.90969       
36.59525 0.000000       0.000000 57.12893 22.93422 ?        ?        0.000000 
22.93422 
1 1 1 30 4  -1  f 83.61357 8.703197 67.47404       13.12358 38.59652       
24.79752 78.70885       15.46719 58.09220 19.63196 89.91329 9.544904 -31.82109 
21.82931 
1 1 1 30 4  2   o 50.16300 11.33952 25.77585       10.16626 31.32041       
20.47862 23.96253       11.71126 52.99893 17.84096 47.76119 13.03387 5.237740 
22.09483 
1 1 1 30 4  5   o 36.74799 12.99765 14.27667       10.91906 -1.451263      
16.65207 26.13996       14.46221 30.52909 13.83146 47.02522 14.94462 -16.49613 
20.36298 
1 1 1 30 5  -2  o 78.97903 13.26680 65.94672       18.49730 95.23875       
44.19642 59.72624       20.36687 78.79643 26.20668 73.16481 15.68088 5.631622 
30.53982 
1 1 1 30 5  1   o 65.82646 9.890205 43.17762       11.54716 60.28253       
23.05541 37.45028       13.34103 72.30399 17.59015 59.76440 12.59385 12.53959 
21.63374 
1 1 1 30 5  4   o 33.39550 12.97002 9.939942       11.35773 12.86555       
18.02998 8.015247       14.62406 38.36150 15.83506 33.95813 14.15892 4.403370 
21.24204 
1 1 1 30 6  0   f 69.56715 15.22704 54.21360       18.84974 109.6530       
53.63054 46.39966       20.13436 77.80400 28.63351 62.64654 17.08740 15.15746 
33.34452 
1 1 1 31 1  -6  o 36.46621 16.53285 4.460965       23.83960 4.460965       
23.83960 0.000000       0.000000 36.46621 16.53285 ?        ?        0.000000 
16.53285 
1 1 1 31 1  -3  o 33.32153 13.53424 6.541849       12.90690 -1.917998      
18.98042 13.81878       17.60348 33.98396 15.12999 41.04625 16.08972 -7.062294 
22.08610 
1 1 1 31 1  0   o 40.44226 12.03128 16.26160       9.563557 12.32560       
18.02509 17.80371       11.28255 41.09386 16.22644 42.30630 13.16631 -1.212437 
20.89615 
1 1 1 31 1  3   o 74.17036 8.755849 53.22557       11.65685 66.96523       
23.29013 48.63331       13.46471 78.29668 16.75852 69.85580 10.88616 8.440872 
19.98390 
1 1 1 31 1  6   o 55.37226 9.795035 31.91222       9.563552 9.839375       
16.75440 42.57976       11.64748 35.49220 14.99835 63.71458 10.34280 -28.22238 
18.21878 
1 1 1 31 2  -4  o 27.31675 13.45475 -38.30645      23.85157 -38.30645      
23.85157 0.000000       0.000000 27.31675 13.45475 ?        ?        0.000000 
13.45475 
1 1 1 31 2  -1  o 32.25263 12.08966 8.435715       9.644848 -12.10766      
19.16642 15.40184       11.16094 30.48167 14.17968 39.54040 13.17039 -9.058731 
19.35259 
1 1 1 31 2  2   o 31.45112 11.74743 8.128957       9.090736 -11.98042      
17.78975 15.23601       10.57585 29.10629 13.58023 39.07586 12.81122 -9.969576 
18.66949 
1 1 1 31 2  5   o 33.35101 11.45881 11.30511       8.451495 28.96540       
16.57496 5.100360       9.824617 48.94968 16.03784 28.57834 11.73039 20.37134 
19.86994 
1 1 1 31 3  -2  o 29.21873 12.91871 -0.8790188     13.60522 -54.93367      
33.81409 9.562098       14.86123 31.80355 15.73123 36.16713 14.58118 -4.363571 
21.44953 
1 1 1 31 3  1   f 82.30444 8.326422 65.48172       12.37013 52.34034       
23.57649 70.47362       14.53088 66.77668 18.60047 84.73130 9.535713 -17.95462 
20.90233 
1 1 1 31 3  4   o 52.49326 10.66678 28.80572       9.898688 39.91456       
19.26066 24.81842       11.53922 56.87836 17.10899 47.37848 12.94124 9.499882 
21.45212 
1 1 1 31 4  0   o 67.73193 14.37067 50.03819       17.26303 -2.957798      
44.24453 59.55480       18.74905 45.42710 21.26740 74.08115 14.34645 -28.65405 
25.65390 
1 1 1 32 1  -2  o 27.45408 12.38947 -3.817532      13.20992 6.989113       
31.01875 -6.211686      14.60007 43.67274 19.39807 27.84418 12.74400 15.82856 
23.20979 
1 1 1 32 1  1   o 19.72449 9.193113 -6.575131      8.117844 -5.828017      
16.59498 -6.810147      9.307469 30.07233 13.69555 21.36461 9.919444 8.707726 
16.91046 
1 1 1 32 1  4   o 20.09380 9.667750 -13.04523      10.45969 -29.47801      
15.53394 0.5851941      14.14753 21.54793 10.65911 29.83069 13.18225 -8.282761 
16.95254 
1 1 1 32 2  -3  x ?        ?        ?              ?        ?              ? ? 
?        ?        ?        ?        ?        ?              ?        
1 1 1 32 2  0   o 34.59979 13.86980 8.754244       13.36311 -29.03006      
37.26214 14.33096       14.31534 37.72984 18.17674 39.06119 14.71173 -1.331345 
23.38437 
1 1 1 32 2  3   o 41.81890 13.96733 19.10616       12.55039 28.24063       
18.91227 11.91801       16.77686 48.70240 17.11797 37.75527 15.39347 10.94713 
23.02138 
# 

#END OF REFLECTIONS
