# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I #was data_chap971 _shelx_title ' CHAPLEUR 97_1. ORTHORH. 15/1/97' _shelx_refln_list_code 3 _shelx_F_calc_maximum 202.79 _exptl_crystal_F_000 944.00 _reflns_d_resolution_high 0.8205 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 5.6740 _cell_length_b 11.6990 _cell_length_c 33.5340 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 2 0 0 87.3772 0.1169 92.2461 0.0000 4 0 0 4.8869 0.1460 4.6911 0.0000 6 0 0 0.4507 0.5403 1.6615 0.0000 1 1 0 22.6046 0.0876 0.0000 -24.5475 2 1 0 16.1845 0.1109 -16.9502 0.0000 3 1 0 1.9408 0.4618 0.0000 -1.0254 4 1 0 10.9262 0.1110 -11.1834 0.0000 5 1 0 0.6225 0.6405 0.0000 0.7185 6 1 0 1.2473 0.8653 -0.1724 0.0000 0 2 0 78.7276 0.0759 -77.6470 0.0000 1 2 0 26.5414 0.0993 0.0000 -28.4488 2 2 0 35.0674 0.1227 -36.4506 0.0000 3 2 0 5.4032 0.1228 0.0000 -6.6156 4 2 0 2.9247 0.4208 2.1600 0.0000 5 2 0 3.1518 0.2454 0.0000 -2.7222 6 2 0 2.2837 0.5607 2.5068 0.0000 1 3 0 14.0783 0.0993 0.0000 14.5915 2 3 0 4.6225 0.1227 3.8746 0.0000 3 3 0 10.2653 0.0993 0.0000 10.0255 4 3 0 13.1068 0.1168 12.7551 0.0000 5 3 0 10.2317 0.1461 0.0000 9.7935 6 3 0 1.2425 0.9027 0.0808 0.0000 0 4 0 18.9734 0.1168 -17.9655 0.0000 1 4 0 18.3497 0.1285 0.0000 -19.3650 2 4 0 29.7795 0.1460 30.3191 0.0000 3 4 0 13.3346 0.0994 0.0000 13.1531 4 4 0 2.4618 0.5138 -2.5560 0.0000 5 4 0 5.3330 0.1985 0.0000 4.6856 6 4 0 3.7011 0.2337 -3.0777 0.0000 1 5 0 28.5853 0.1402 0.0000 -27.0522 2 5 0 1.4741 0.6896 -2.1948 0.0000 3 5 0 9.9590 0.1168 0.0000 -10.8579 4 5 0 2.6972 0.4970 -2.2372 0.0000 5 5 0 8.7613 0.1518 0.0000 -8.2924 6 5 0 4.9445 0.1871 -4.3679 0.0000 0 6 0 20.9770 0.1344 20.3260 0.0000 1 6 0 4.1061 0.1578 0.0000 -3.9615 2 6 0 4.1681 0.1636 -4.5611 0.0000 3 6 0 5.5393 0.1637 0.0000 -6.3187 4 6 0 4.1964 0.2161 -5.0288 0.0000 5 6 0 1.1769 0.8955 0.0000 1.1897 6 6 0 1.4501 0.8002 1.2342 0.0000 1 7 0 7.2869 0.1227 0.0000 7.4344 2 7 0 1.8747 0.6189 -0.7817 0.0000 3 7 0 14.7635 0.1227 0.0000 15.0170 4 7 0 6.3861 0.1870 -6.0852 0.0000 5 7 0 6.0969 0.1693 0.0000 5.9181 0 8 0 9.8439 0.1226 -9.6548 0.0000 1 8 0 26.8382 0.1870 0.0000 27.2317 2 8 0 29.8662 0.1986 -30.0652 0.0000 3 8 0 14.6976 0.1286 0.0000 14.8570 4 8 0 5.5227 0.1869 -5.7666 0.0000 5 8 0 2.4992 0.5730 0.0000 2.4486 1 9 0 3.0565 0.5549 0.0000 -4.4906 2 9 0 15.6104 0.1286 -15.1775 0.0000 3 9 0 11.4296 0.1461 0.0000 -11.9601 4 9 0 0.8781 0.7856 0.3016 0.0000 5 9 0 2.4662 0.4970 0.0000 -2.6024 0 10 0 30.0314 0.2103 31.0172 0.0000 1 10 0 1.9128 0.8525 0.0000 -2.8593 2 10 0 0.0000 0.2916 -1.0923 0.0000 3 10 0 2.3957 0.6305 0.0000 -3.1191 4 10 0 0.0000 0.2916 -0.6794 0.0000 1 11 0 0.0000 0.2916 0.0000 1.0181 2 11 0 3.1973 0.4732 3.7501 0.0000 3 11 0 1.3916 0.9521 0.0000 1.9824 4 11 0 1.1056 0.8413 0.0522 0.0000 0 12 0 3.9075 0.2628 -3.4420 0.0000 1 12 0 2.8585 0.3209 0.0000 -3.0048 2 12 0 1.3542 0.9651 -0.3075 0.0000 3 12 0 1.6678 0.6659 0.0000 -0.1431 1 13 0 1.6889 0.7597 0.0000 -1.5353 2 13 0 0.0000 0.2916 0.1185 0.0000 0 14 0 0.0000 0.2916 -0.5823 0.0000 1 14 0 1.6808 0.6546 0.0000 -1.5404 1 0 1 29.9906 0.0818 0.0000 -33.9339 2 0 1 32.3903 0.1168 0.0000 -36.1359 3 0 1 2.2255 0.3805 0.0000 -2.9907 4 0 1 1.7931 0.5728 0.0000 -2.2390 5 0 1 3.8582 0.1985 0.0000 -3.2817 6 0 1 2.6932 0.2863 0.0000 2.2732 0 1 1 120.8418 0.0526 0.0000 -122.7587 1 1 1 74.0587 0.0818 25.4066 -77.8831 2 1 1 30.9105 0.1228 -1.9932 -32.5284 3 1 1 16.1424 0.1111 7.9288 -14.1465 4 1 1 4.6881 0.1572 -0.8762 -4.2348 5 1 1 4.9890 0.1807 -4.1063 1.7225 6 1 1 1.9011 0.6502 -1.7134 -1.4271 0 2 1 75.9474 0.0759 -69.1068 0.0000 1 2 1 69.8223 0.0936 58.0573 47.5732 2 2 1 28.0481 0.1286 28.8739 -7.2463 3 2 1 14.2907 0.1051 8.4201 13.3353 4 2 1 10.7821 0.1229 -2.3853 10.7300 5 2 1 13.6563 0.1286 -12.7963 0.0012 6 2 1 3.0050 0.2574 -0.9402 -2.0508 0 3 1 20.4482 0.1052 0.0000 20.5268 1 3 1 22.6131 0.1113 19.8368 12.5735 2 3 1 22.4608 0.1343 17.4900 -16.6336 3 3 1 11.7134 0.0993 -10.2317 5.2473 4 3 1 5.0565 0.1633 1.0198 -3.9542 5 3 1 4.3213 0.2159 -3.4910 -0.4234 6 3 1 2.7553 0.4505 2.0763 -2.4866 0 4 1 10.9469 0.0759 11.5476 0.0000 1 4 1 24.7486 0.1229 22.2428 -10.4638 2 4 1 35.5482 0.1402 26.6564 -23.7562 3 4 1 20.6252 0.1403 19.0222 9.4122 4 4 1 5.0107 0.1695 1.6853 -4.9338 5 4 1 12.6448 0.1405 11.6482 4.4734 6 4 1 2.7289 0.4692 2.4975 0.5794 0 5 1 41.0903 0.1285 0.0000 -37.0940 1 5 1 33.0385 0.1345 -29.6362 15.4720 2 5 1 14.9197 0.1107 -14.7156 -4.0697 3 5 1 15.4706 0.1110 -13.6445 7.6674 4 5 1 8.6738 0.1398 -8.0069 -1.8608 5 5 1 2.5020 0.5411 0.2176 2.3827 6 5 1 2.5416 0.4977 1.1350 2.4287 0 6 1 39.7890 0.1461 35.6672 0.0000 1 6 1 22.7659 0.1581 -19.8043 -10.1872 2 6 1 13.4339 0.0992 -4.3792 -13.1348 3 6 1 15.1326 0.1169 -13.8462 -4.2696 4 6 1 3.4846 0.2505 0.1625 -4.0675 5 6 1 5.8117 0.1812 -1.9873 -5.1930 6 6 1 6.0057 0.1523 -1.5438 5.4691 0 7 1 16.4824 0.1169 0.0000 -16.9831 1 7 1 3.0764 0.2056 -3.4367 -0.7802 2 7 1 7.6154 0.1290 7.6438 1.1385 3 7 1 7.8897 0.1520 1.0973 -7.5619 4 7 1 3.4868 0.2736 -2.5136 -2.2507 5 7 1 3.0338 0.4617 -2.9833 -0.8933 6 7 1 2.0200 0.5459 0.4585 -1.3210 0 8 1 15.8006 0.1110 15.1980 0.0000 1 8 1 8.7437 0.1345 -4.4475 7.9337 2 8 1 10.9099 0.1344 4.0262 -9.7818 3 8 1 4.2360 0.2289 2.6441 4.0354 4 8 1 5.7292 0.1934 3.9298 4.2340 5 8 1 2.6086 0.3266 2.7348 2.2776 0 9 1 9.9471 0.1403 0.0000 10.3160 1 9 1 12.7407 0.1288 9.3667 9.4459 2 9 1 8.0134 0.1578 -6.6791 3.7200 3 9 1 7.1937 0.1755 5.1513 4.0960 4 9 1 6.8182 0.1694 0.1700 6.4805 5 9 1 0.0000 0.2916 -0.5015 0.8279 0 10 1 6.6465 0.1927 -5.5660 0.0000 1 10 1 9.2782 0.1521 -3.7522 -8.0119 2 10 1 7.6473 0.1695 6.5940 -4.4415 3 10 1 6.5163 0.1805 0.4744 6.2996 4 10 1 0.9640 0.8054 -0.3462 1.0482 0 11 1 7.0925 0.1813 0.0000 -6.6095 1 11 1 8.6324 0.1635 9.0412 -0.1264 2 11 1 2.9914 0.4857 1.1405 -1.2334 3 11 1 2.0102 0.6929 0.7675 1.2441 4 11 1 1.3441 0.8068 -0.1458 0.3048 0 12 1 5.5561 0.2046 -5.4251 0.0000 1 12 1 2.3715 0.6391 1.4409 1.8946 2 12 1 0.0000 0.2916 0.5176 -0.0849 3 12 1 1.0924 0.8302 0.8617 0.0571 0 13 1 1.1851 0.8935 0.0000 -0.3614 1 13 1 1.3414 0.9708 1.3167 1.1996 2 13 1 1.6473 0.6948 -0.4121 0.6648 0 14 1 0.0000 0.2916 -0.0753 0.0000 1 14 1 0.0000 0.2916 1.1861 0.9104 0 0 2 43.4197 0.0468 44.2868 0.0000 1 0 2 14.7967 0.0934 14.7242 0.0000 2 0 2 28.6851 0.1169 30.6685 0.0000 3 0 2 9.7654 0.0934 -11.0742 0.0000 4 0 2 7.8650 0.1226 -8.1702 0.0000 5 0 2 4.5728 0.1926 -4.7527 0.0000 6 0 2 1.1944 0.8914 2.1065 0.0000 0 1 2 11.4592 0.0759 0.0000 10.6994 1 1 2 61.3658 0.0876 -64.8044 21.7639 2 1 2 30.9279 0.1228 8.3177 32.1435 3 1 2 22.6797 0.1521 -22.2975 -9.6385 4 1 2 13.2767 0.1114 -2.2259 13.4061 5 1 2 10.7086 0.1403 -10.4112 -0.5717 6 1 2 4.7842 0.1803 4.3684 -1.6954 0 2 2 16.0859 0.0876 -14.6845 0.0000 1 2 2 56.5781 0.0935 -61.3892 -5.9978 2 2 2 23.0848 0.1285 -5.1859 21.7168 3 2 2 5.9758 0.1181 -2.7630 -5.5813 4 2 2 15.6518 0.1167 -14.7606 -5.6501 5 2 2 6.1097 0.1698 1.4613 -5.3284 6 2 2 5.3252 0.1752 -0.6131 5.2495 0 3 2 28.7884 0.0993 0.0000 27.3326 1 3 2 27.9922 0.1109 -18.5933 -21.5619 2 3 2 4.2729 0.1229 -4.2917 -2.4651 3 3 2 18.4468 0.1286 -5.0132 -17.7123 4 3 2 5.4281 0.1699 -3.3955 -4.7308 5 3 2 5.9735 0.1807 5.0090 3.0525 6 3 2 8.7906 0.1403 -1.3032 8.1514 0 4 2 34.5182 0.1168 -35.1609 0.0000 1 4 2 46.2052 0.1227 -19.7226 -42.9928 2 4 2 23.1844 0.1461 -19.4582 -15.0965 3 4 2 18.5673 0.1344 -8.2047 -16.5975 4 4 2 6.4514 0.1576 0.8300 -6.5403 5 4 2 4.4388 0.2161 2.7548 3.0483 6 4 2 0.9684 0.7915 1.1232 -1.3159 0 5 2 21.3899 0.1344 0.0000 20.2289 1 5 2 14.8933 0.1048 -14.6591 1.2990 2 5 2 11.3720 0.0938 11.5564 -2.6571 3 5 2 6.4194 0.1335 -4.4417 -4.9208 4 5 2 6.2288 0.1628 6.5242 -1.7568 5 5 2 4.5226 0.2161 4.0580 -0.8612 6 5 2 5.5543 0.1694 -0.5373 -4.6348 0 6 2 4.2715 0.1578 -3.7562 0.0000 1 6 2 23.8682 0.1522 -19.6275 12.6647 2 6 2 7.3809 0.1165 -7.1250 -0.2252 3 6 2 12.6198 0.1230 -2.1530 11.9723 4 6 2 9.4145 0.1402 -6.7795 7.5803 5 6 2 0.0000 0.2916 0.4499 -1.5481 6 6 2 0.0000 0.2916 -0.5980 -0.9694 0 7 2 7.5720 0.1225 0.0000 8.1409 1 7 2 16.0017 0.1107 -14.3613 4.5718 2 7 2 9.9083 0.1166 -10.4049 0.2458 3 7 2 8.0645 0.1520 -2.2004 -7.2082 4 7 2 6.3755 0.1808 0.2736 5.6241 5 7 2 9.5627 0.1459 -9.6093 0.5689 6 7 2 2.7558 0.4097 0.0804 2.3671 0 8 2 4.0690 0.2042 -4.3412 0.0000 1 8 2 11.3125 0.1167 -8.7609 8.6719 2 8 2 4.4239 0.2174 2.2671 -3.7893 3 8 2 9.2574 0.1457 5.6722 7.6169 4 8 2 5.3809 0.1986 -3.8231 -2.9080 5 8 2 1.8756 0.6186 -1.1371 0.7339 0 9 2 18.4110 0.1286 0.0000 -17.0577 1 9 2 1.7203 0.9342 -2.6140 -1.7035 2 9 2 15.8769 0.1287 -7.4632 -13.6461 3 9 2 4.1252 0.2458 1.5741 -3.8987 4 9 2 4.6677 0.2172 1.7467 -3.9057 5 9 2 2.2476 0.5476 2.6329 0.6051 0 10 2 17.8947 0.1285 17.7099 0.0000 1 10 2 2.2063 0.7154 1.2761 1.2884 2 10 2 9.4299 0.1577 7.4296 4.1873 3 10 2 2.7896 0.3335 -2.0105 2.5557 4 10 2 2.1114 0.6448 1.2863 -2.1307 0 11 2 0.0000 0.2916 0.0000 -1.2257 1 11 2 2.1336 0.7398 1.0679 -2.4199 2 11 2 0.3809 0.5247 0.9776 0.7720 3 11 2 2.7879 0.5268 -0.7392 -2.6768 4 11 2 1.1216 0.8715 0.2017 0.0206 0 12 2 4.6966 0.2164 4.7685 0.0000 1 12 2 2.2081 0.6296 -1.0897 -1.6580 2 12 2 3.8047 0.2335 1.1663 -2.9233 3 12 2 0.0000 0.2916 0.3349 -0.1738 0 13 2 1.6024 0.8350 0.0000 -1.9804 1 13 2 0.6289 0.6448 0.1537 -0.0126 2 13 2 1.5596 0.6769 -0.7346 -0.8489 0 14 2 0.0000 0.2916 -0.1035 0.0000 1 14 2 1.8031 0.6290 -1.1297 -1.3196 1 0 3 59.3494 0.0818 0.0000 -68.7797 2 0 3 28.6806 0.1226 0.0000 29.4913 3 0 3 5.5975 0.1167 0.0000 5.2058 4 0 3 7.3810 0.1229 0.0000 7.5162 5 0 3 12.1735 0.1344 0.0000 -12.9851 6 0 3 6.1378 0.1635 0.0000 5.9895 0 1 3 19.0891 0.0701 0.0000 18.5811 1 1 3 131.0733 0.0876 44.9433 -134.8875 2 1 3 21.8360 0.1230 -4.4575 -22.7193 3 1 3 16.4075 0.1110 0.1256 -17.1436 4 1 3 10.3448 0.1167 -5.8346 -8.6355 5 1 3 10.0592 0.1403 8.1517 -5.5521 6 1 3 2.3275 0.5378 1.3036 -1.9074 0 2 3 10.8066 0.0817 10.9438 0.0000 1 2 3 86.7198 0.0994 8.1902 -89.9958 2 2 3 37.2864 0.1283 2.7852 -39.0855 3 2 3 22.0924 0.1459 20.5600 -10.1966 4 2 3 13.7715 0.1171 10.3550 -8.0389 5 2 3 8.3001 0.1577 2.2819 7.8573 6 2 3 0.0000 0.2916 0.5336 -0.7168 0 3 3 6.9770 0.0876 0.0000 -7.8450 1 3 3 29.1654 0.1106 21.4791 -20.4056 2 3 3 19.9619 0.1405 11.3381 -18.3545 3 3 3 20.4645 0.1403 1.0006 19.8495 4 3 3 7.1971 0.1394 6.3761 3.8601 5 3 3 11.4478 0.1402 -8.9736 6.2502 6 3 3 2.7950 0.4703 2.0700 1.6058 0 4 3 27.6443 0.1168 -27.1490 0.0000 1 4 3 18.8434 0.1287 -4.2054 -17.9146 2 4 3 8.3271 0.0995 -0.9904 9.2446 3 4 3 18.0414 0.1227 -11.5113 14.3809 4 4 3 7.9958 0.1405 -3.3960 7.5849 5 4 3 7.5385 0.1577 -6.6898 -0.3571 6 4 3 3.0449 0.2626 2.6183 1.3332 0 5 3 31.0563 0.1344 0.0000 30.8482 1 5 3 37.8189 0.1399 -17.7269 33.1828 2 5 3 3.1481 0.1801 0.7713 -2.2362 3 5 3 14.0740 0.1110 -13.6436 4.1726 4 5 3 4.6097 0.1984 2.4467 -3.1865 5 5 3 3.6860 0.2333 -0.4402 -3.3518 6 5 3 2.7334 0.4541 0.1546 -2.2571 0 6 3 23.6905 0.1519 21.3006 0.0000 1 6 3 8.7086 0.1047 -0.8799 -7.0774 2 6 3 14.0194 0.0994 6.7353 -12.5343 3 6 3 3.9037 0.2156 1.0915 4.2845 4 6 3 4.6241 0.1995 3.5902 -2.7573 5 6 3 7.0439 0.1636 2.2736 -5.6640 6 6 3 3.7730 0.2106 -3.1081 -2.0631 0 7 3 13.8262 0.0992 0.0000 -14.0586 1 7 3 6.6791 0.1295 3.5680 4.3743 2 7 3 11.0314 0.1166 -4.3079 11.1871 3 7 3 5.8067 0.1755 -3.3890 -5.7542 4 7 3 8.7581 0.1575 -5.2570 7.8216 5 7 3 1.9673 0.7399 -1.6113 -2.0711 6 7 3 2.4128 0.4506 1.2934 0.5584 0 8 3 1.4002 0.9649 -1.2473 0.0000 1 8 3 11.0018 0.1226 -6.9194 7.3446 2 8 3 6.3557 0.1632 -4.7502 -4.7105 3 8 3 8.7582 0.1519 -7.3522 2.4843 4 8 3 3.6208 0.2627 2.8065 -3.2795 5 8 3 3.4817 0.2447 0.4304 3.7586 0 9 3 8.8358 0.1520 0.0000 9.3854 1 9 3 5.3847 0.1980 -2.9134 4.2450 2 9 3 15.3434 0.1283 6.8362 13.6811 3 9 3 6.8453 0.1748 -5.7158 3.8594 4 9 3 4.0799 0.2402 1.0430 3.6958 5 9 3 1.2982 0.8676 0.8937 0.6329 0 10 3 3.2760 0.5201 3.1194 0.0000 1 10 3 5.6761 0.1934 -0.9257 -6.3360 2 10 3 3.0013 0.5799 1.4736 3.5375 3 10 3 6.4544 0.1810 -1.1809 6.1900 4 10 3 0.9926 0.8235 -1.6240 -0.2415 0 11 3 0.0000 0.2916 0.0000 -0.3119 1 11 3 6.3305 0.1866 3.0303 -5.8533 2 11 3 4.4656 0.2347 -0.5973 -4.8216 3 11 3 3.0813 0.4419 0.6611 2.8844 4 11 3 3.7825 0.2225 -2.6603 -3.0727 0 12 3 2.9991 0.5490 -3.9387 0.0000 1 12 3 1.7123 0.8318 1.1931 1.1862 2 12 3 3.8718 0.2329 -2.1295 -4.3449 3 12 3 2.4509 0.4969 -1.1597 1.8001 0 13 3 1.5403 0.8772 0.0000 1.2429 1 13 3 1.3282 0.8814 0.4672 -0.0682 2 13 3 1.9459 0.6070 -0.8176 -1.7626 0 14 3 0.0000 0.2916 0.8174 0.0000 1 14 3 0.9033 0.7458 0.1228 1.2258 0 0 4 53.3305 0.0642 -50.5423 0.0000 1 0 4 1.4741 0.4857 -1.5426 0.0000 2 0 4 32.5848 0.1227 35.9117 0.0000 3 0 4 7.8933 0.1053 8.2239 0.0000 4 0 4 4.3210 0.1633 4.4003 0.0000 5 0 4 4.8038 0.1926 4.6689 0.0000 6 0 4 2.3172 0.5605 2.9580 0.0000 0 1 4 35.0179 0.0701 0.0000 -33.1977 1 1 4 98.8394 0.0876 3.3089 -106.2797 2 1 4 28.4624 0.1223 10.6320 -27.9026 3 1 4 9.8350 0.0994 0.8509 9.0761 4 1 4 14.0233 0.1111 9.6123 10.4476 5 1 4 14.7430 0.1285 -14.6884 1.5771 6 1 4 1.6399 0.7283 0.0148 -1.6234 0 2 4 127.5265 0.0818 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