# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' hande8 in P 21/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 125.06 _exptl_crystal_F_000 696.00 _reflns_d_resolution_high 0.7371 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 13.2925 _cell_length_b 7.2911 _cell_length_c 16.7695 _cell_angle_alpha 90.000 _cell_angle_beta 94.894 _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 32.3176 0.1927 33.0060 0.0000 4 0 0 67.2189 0.1425 -68.3484 0.0000 6 0 0 110.8049 0.1199 -109.2082 0.0000 8 0 0 31.9498 0.2749 -31.4817 0.0000 10 0 0 3.6408 0.3558 3.8173 0.0000 12 0 0 6.1894 0.2221 -6.8809 0.0000 14 0 0 1.5490 0.9342 2.4188 0.0000 16 0 0 1.4559 1.0896 -1.8012 0.0000 1 1 0 21.4187 0.1730 -20.9036 0.0000 2 1 0 35.0703 0.1227 -36.0710 0.0000 3 1 0 59.2432 0.1672 59.8952 0.0000 4 1 0 81.3569 0.3165 -81.3579 0.0000 5 1 0 5.2927 0.2228 5.4339 0.0000 6 1 0 3.1080 0.3602 2.8978 0.0000 7 1 0 33.1076 0.0948 -33.6038 0.0000 8 1 0 3.7308 0.3409 2.9135 0.0000 9 1 0 3.9347 0.2851 3.5397 0.0000 10 1 0 3.9994 0.2499 -4.1159 0.0000 11 1 0 2.1462 0.5262 -1.6936 0.0000 12 1 0 6.4586 0.1932 -7.7570 0.0000 13 1 0 3.4435 0.3005 -3.4537 0.0000 14 1 0 1.1960 0.8658 0.4242 0.0000 15 1 0 1.2984 0.8181 1.0066 0.0000 16 1 0 2.1916 0.5432 2.1901 0.0000 17 1 0 1.4900 0.8712 1.4798 0.0000 1 2 0 90.0603 0.2134 -88.5006 0.0000 2 2 0 61.1813 0.1010 -61.4968 0.0000 3 2 0 39.2672 0.0970 -39.7917 0.0000 4 2 0 3.1724 0.3507 -2.8512 0.0000 5 2 0 29.0873 0.0990 -30.3824 0.0000 6 2 0 86.4279 0.3660 85.0297 0.0000 7 2 0 1.3446 0.7317 -1.8408 0.0000 8 2 0 28.5403 0.1713 27.9289 0.0000 9 2 0 21.1332 0.1341 21.0249 0.0000 10 2 0 15.0181 0.1383 -14.5787 0.0000 11 2 0 9.8057 0.1573 9.6085 0.0000 12 2 0 6.2370 0.1697 6.5523 0.0000 13 2 0 2.4504 0.4048 3.0453 0.0000 14 2 0 2.5567 0.4766 2.7273 0.0000 15 2 0 2.0851 0.5700 -1.9480 0.0000 16 2 0 1.0015 0.9220 -0.1043 0.0000 17 2 0 1.3331 0.9724 -0.1459 0.0000 1 3 0 40.6096 0.1316 -41.3619 0.0000 2 3 0 14.5743 0.1142 13.5079 0.0000 3 3 0 4.9794 0.2871 4.4729 0.0000 4 3 0 2.4317 0.4725 -2.0915 0.0000 5 3 0 1.9340 0.6385 -1.2221 0.0000 6 3 0 8.2927 0.1384 8.9169 0.0000 7 3 0 6.7754 0.1639 6.3139 0.0000 8 3 0 1.9480 0.5774 0.2072 0.0000 9 3 0 10.8827 0.1266 11.0260 0.0000 10 3 0 3.6437 0.2780 -3.5636 0.0000 11 3 0 10.9903 0.1586 10.8511 0.0000 12 3 0 2.4728 0.4044 2.8787 0.0000 13 3 0 1.2891 0.8010 1.5877 0.0000 14 3 0 6.1579 0.1863 6.2163 0.0000 15 3 0 2.8039 0.4143 -2.9736 0.0000 16 3 0 1.0410 0.9141 -1.2256 0.0000 17 3 0 0.0000 1.0318 -0.5106 0.0000 0 4 0 29.8540 0.2602 30.5732 0.0000 1 4 0 55.1211 0.2133 55.6529 0.0000 2 4 0 14.0219 0.1066 14.3777 0.0000 3 4 0 18.4054 0.1308 18.4719 0.0000 4 4 0 13.5560 0.1143 -13.3290 0.0000 5 4 0 35.7658 0.1585 35.0952 0.0000 6 4 0 1.1440 0.8550 -0.9100 0.0000 7 4 0 17.7658 0.1763 -17.6226 0.0000 8 4 0 1.8566 0.6568 -1.9226 0.0000 9 4 0 8.6526 0.1435 -8.3653 0.0000 10 4 0 1.2727 0.8052 -1.6342 0.0000 11 4 0 0.8449 0.9152 0.3032 0.0000 12 4 0 2.2264 0.5320 -2.1035 0.0000 13 4 0 8.4074 0.1652 -8.7837 0.0000 14 4 0 0.3643 0.9466 0.5875 0.0000 15 4 0 0.0000 0.9481 -0.5516 0.0000 16 4 0 1.4240 1.0110 -1.7092 0.0000 1 5 0 9.9148 0.1334 10.3093 0.0000 2 5 0 12.9242 0.1092 12.3623 0.0000 3 5 0 6.9279 0.1670 6.8249 0.0000 4 5 0 1.0106 0.8932 -1.9685 0.0000 5 5 0 4.7962 0.2501 4.9998 0.0000 6 5 0 6.4662 0.2724 6.6298 0.0000 7 5 0 10.3870 0.1347 -9.9365 0.0000 8 5 0 1.2466 0.9873 0.2400 0.0000 9 5 0 7.9679 0.1629 -7.7143 0.0000 10 5 0 1.6057 0.6637 -1.4556 0.0000 11 5 0 0.9735 1.0002 -0.0447 0.0000 12 5 0 0.0000 0.9347 -0.0895 0.0000 13 5 0 5.7062 0.2388 -5.9651 0.0000 14 5 0 1.5813 0.8916 -1.9835 0.0000 15 5 0 0.0000 1.0497 1.5196 0.0000 0 6 0 18.3550 0.1803 17.6819 0.0000 1 6 0 16.6593 0.1496 -16.7677 0.0000 2 6 0 5.4511 0.2032 5.2552 0.0000 3 6 0 0.0000 0.8607 -0.3515 0.0000 4 6 0 5.5952 0.2110 -5.7144 0.0000 5 6 0 9.9351 0.1391 -10.3427 0.0000 6 6 0 10.1214 0.1444 -9.8501 0.0000 7 6 0 3.7072 0.3264 3.6029 0.0000 8 6 0 4.3010 0.2986 4.4019 0.0000 9 6 0 2.1581 0.5661 1.6813 0.0000 10 6 0 1.0439 0.9355 -1.4117 0.0000 11 6 0 1.6631 0.8758 1.7881 0.0000 12 6 0 2.4122 0.6251 -2.6901 0.0000 13 6 0 1.5441 0.9212 1.6385 0.0000 14 6 0 0.0000 1.0886 0.9352 0.0000 1 7 0 3.0101 0.3946 -3.6294 0.0000 2 7 0 14.0142 0.1024 -13.8110 0.0000 3 7 0 0.0000 0.8891 -0.4494 0.0000 4 7 0 0.0000 0.9181 0.7311 0.0000 5 7 0 0.2294 0.9880 -0.6016 0.0000 6 7 0 5.4353 0.2425 -5.0040 0.0000 7 7 0 2.1591 0.5881 2.1444 0.0000 8 7 0 4.0633 0.2985 3.7566 0.0000 9 7 0 0.6484 0.9529 0.1901 0.0000 10 7 0 2.3690 0.5708 -2.7103 0.0000 11 7 0 0.8275 1.0507 1.8656 0.0000 12 7 0 1.6248 0.8931 -1.7631 0.0000 0 8 0 13.4505 0.8759 -14.4992 0.0000 1 8 0 0.9603 0.9361 1.2721 0.0000 2 8 0 2.0967 0.6154 -1.7707 0.0000 3 8 0 1.7576 0.6988 2.1526 0.0000 4 8 0 2.3519 0.5429 1.9978 0.0000 5 8 0 3.2341 0.4512 -2.6744 0.0000 6 8 0 6.1704 0.2535 6.3032 0.0000 7 8 0 1.2519 0.9696 -0.1523 0.0000 8 8 0 1.4835 0.9747 -1.5682 0.0000 9 8 0 0.9305 1.0595 0.5000 0.0000 10 8 0 0.1757 1.0016 0.1075 0.0000 1 9 0 0.0000 0.9300 -0.0934 0.0000 2 9 0 2.0147 0.6421 2.4960 0.0000 3 9 0 0.0349 1.0489 -0.1744 0.0000 4 9 0 2.2503 0.7560 1.8269 0.0000 5 9 0 0.9372 1.0248 -0.2696 0.0000 6 9 0 2.5791 0.5469 3.1093 0.0000 7 9 0 0.0000 0.9906 0.5068 0.0000 -17 0 1 1.5920 1.1382 2.2008 0.0000 -15 0 1 0.0000 1.1100 0.2255 0.0000 -13 0 1 10.5178 0.4393 -10.8411 0.0000 -11 0 1 7.4859 0.1980 -6.7510 0.0000 -9 0 1 27.1535 0.2400 -26.1179 0.0000 -7 0 1 48.5063 0.1473 -45.7658 0.0000 -5 0 1 27.6896 0.1235 27.8405 0.0000 -1 0 1 40.8898 0.4053 39.9892 0.0000 1 0 1 91.8623 0.7121 -90.1643 0.0000 3 0 1 32.8741 0.1707 33.9565 0.0000 5 0 1 58.2635 0.2646 -58.6421 0.0000 7 0 1 35.8527 0.1562 34.8180 0.0000 9 0 1 9.0998 0.1586 9.4483 0.0000 11 0 1 2.6942 0.4808 2.2814 0.0000 13 0 1 1.8686 0.7427 -1.0043 0.0000 15 0 1 2.4258 0.6832 -2.0410 0.0000 17 0 1 0.0000 1.0985 0.4287 0.0000 -17 1 1 0.7961 1.0056 -1.3172 0.0000 -16 1 1 2.8480 0.4389 -2.9317 0.0000 -15 1 1 1.2690 0.9611 0.6299 0.0000 -14 1 1 2.0044 0.5175 -1.9768 0.0000 -13 1 1 11.1629 0.1568 12.0743 0.0000 -12 1 1 3.1362 0.3587 3.4539 0.0000 -11 1 1 10.8797 0.1506 11.1679 0.0000 -10 1 1 2.0975 0.4693 -1.6506 0.0000 -9 1 1 6.1645 0.1927 5.8856 0.0000 -8 1 1 9.1939 0.1285 9.2325 0.0000 -7 1 1 52.3488 0.1223 51.2576 0.0000 -6 1 1 36.0859 0.1687 35.9194 0.0000 -5 1 1 48.4656 0.2005 -50.1576 0.0000 -4 1 1 75.3851 0.2787 -75.0234 0.0000 -3 1 1 64.6706 0.3825 -66.0162 0.0000 -2 1 1 34.2683 0.1228 35.2273 0.0000 -1 1 1 47.5421 0.2059 -48.2470 0.0000 0 1 1 47.9963 0.2725 49.4548 0.0000 1 1 1 16.3317 0.1851 -15.4110 0.0000 2 1 1 31.3498 0.1153 -32.3306 0.0000 3 1 1 107.6037 6.1477 106.7367 0.0000 4 1 1 34.7034 0.1472 -35.5009 0.0000 5 1 1 28.4512 0.1124 -28.9284 0.0000 6 1 1 8.9582 0.1379 8.2475 0.0000 7 1 1 7.0002 0.1645 -6.7218 0.0000 8 1 1 3.1000 0.3051 3.0790 0.0000 9 1 1 2.6740 0.3567 -1.9658 0.0000 10 1 1 4.3523 0.2258 -4.4643 0.0000 11 1 1 5.4206 0.1814 5.4400 0.0000 12 1 1 1.2246 0.8022 -0.3297 0.0000 13 1 1 6.3967 0.1903 6.6879 0.0000 14 1 1 1.2267 0.8770 1.1307 0.0000 15 1 1 3.2752 0.3426 -3.1757 0.0000 16 1 1 0.0000 0.9090 -0.0667 0.0000 17 1 1 1.3341 0.9505 -1.5083 0.0000 -17 2 1 0.3688 1.0126 -0.1877 0.0000 -16 2 1 0.0000 0.9579 0.0546 0.0000 -15 2 1 1.0025 0.9147 -1.2311 0.0000 -14 2 1 1.2252 0.9234 0.3548 0.0000 -13 2 1 0.0000 0.8685 1.3211 0.0000 -12 2 1 6.9021 0.1531 7.2750 0.0000 -11 2 1 18.5157 0.1374 18.3356 0.0000 -10 2 1 7.5444 0.1399 7.6346 0.0000 -9 2 1 20.5488 0.1173 19.8569 0.0000 -8 2 1 15.8246 0.1235 -15.8575 0.0000 -7 2 1 4.4898 0.2853 -5.0547 0.0000 -6 2 1 33.0329 0.0956 32.3078 0.0000 -5 2 1 7.8004 0.1691 -7.8995 0.0000 -4 2 1 18.0938 0.1296 18.7769 0.0000 -3 2 1 20.1473 0.1134 -20.0358 0.0000 -2 2 1 36.5078 0.1073 -37.1396 0.0000 -1 2 1 93.0759 2.4463 -93.5050 0.0000 0 2 1 121.9756 13.3852 -119.5581 0.0000 1 2 1 17.5045 0.9475 18.0557 0.0000 2 2 1 42.5615 0.1422 -43.5989 0.0000 3 2 1 35.8491 0.1390 35.9696 0.0000 4 2 1 10.3774 0.1575 10.5130 0.0000 5 2 1 15.2307 0.1124 15.1497 0.0000 6 2 1 53.8719 0.2906 53.6638 0.0000 7 2 1 31.7348 0.1645 -31.4205 0.0000 8 2 1 17.8242 0.0828 18.4495 0.0000 9 2 1 1.2583 0.8346 -0.9710 0.0000 10 2 1 5.0101 0.2000 -4.9480 0.0000 11 2 1 5.9778 0.1690 6.3770 0.0000 12 2 1 0.7385 0.8378 1.2552 0.0000 13 2 1 2.0270 0.5023 -1.8273 0.0000 14 2 1 1.9670 0.5599 -1.8073 0.0000 15 2 1 2.3488 0.4867 2.5785 0.0000 16 2 1 1.3944 0.8666 -1.0500 0.0000 17 2 1 1.3928 0.9704 -1.5279 0.0000 -17 3 1 1.8285 0.7711 -1.8415 0.0000 -16 3 1 3.8276 0.3332 3.8850 0.0000 -15 3 1 1.1932 0.9109 1.8191 0.0000 -14 3 1 11.4364 0.1790 12.2041 0.0000 -13 3 1 1.0923 0.8715 -0.5194 0.0000 -12 3 1 6.5653 0.1675 -6.8715 0.0000 -11 3 1 12.7513 0.1483 -12.5673 0.0000 -10 3 1 20.2535 0.1200 -20.4287 0.0000 -9 3 1 3.4191 0.2750 -3.3379 0.0000 -8 3 1 9.0244 0.1260 8.2911 0.0000 -7 3 1 14.2672 0.1040 -13.3447 0.0000 -6 3 1 10.6594 0.1790 -11.0492 0.0000 -5 3 1 11.3203 0.1214 11.9565 0.0000 -4 3 1 6.6135 0.2095 7.2121 0.0000 -3 3 1 24.6570 0.1371 23.3601 0.0000 -2 3 1 30.0055 0.1376 -29.6666 0.0000 -1 3 1 35.2880 0.0888 35.2003 0.0000 0 3 1 21.9089 0.1507 21.3369 0.0000 1 3 1 23.6263 0.1021 -23.8018 0.0000 2 3 1 6.7829 0.2103 7.3775 0.0000 3 3 1 11.5256 0.1424 -11.2018 0.0000 4 3 1 2.3976 0.5104 -2.5173 0.0000 5 3 1 3.3872 0.3991 -2.7532 0.0000 6 3 1 23.7605 0.1402 23.4621 0.0000 7 3 1 1.1884 0.8420 1.1849 0.0000 8 3 1 3.4775 0.3060 -3.0864 0.0000 9 3 1 5.4762 0.1890 5.1731 0.0000 10 3 1 1.4256 0.6735 -0.8374 0.0000 11 3 1 2.2019 0.4521 1.7026 0.0000 12 3 1 5.0709 0.2065 4.8700 0.0000 13 3 1 6.5543 0.1801 -6.7778 0.0000 14 3 1 1.4613 0.7557 -1.6370 0.0000 15 3 1 1.4811 0.8100 -1.9974 0.0000 16 3 1 2.0838 0.6021 -2.2247 0.0000 -16 4 1 0.7148 0.9711 1.4882 0.0000 -15 4 1 2.3320 0.5959 -2.4133 0.0000 -14 4 1 5.9432 0.2415 -5.9342 0.0000 -13 4 1 0.8565 0.9570 -1.5131 0.0000 -12 4 1 10.2153 0.1910 -9.8208 0.0000 -11 4 1 1.3844 0.7948 -0.9779 0.0000 -10 4 1 6.2935 0.2370 6.0013 0.0000 -9 4 1 2.9772 0.3362 -3.0069 0.0000 -8 4 1 3.6533 0.3145 -3.2745 0.0000 -7 4 1 6.6201 0.1827 -6.8276 0.0000 -6 4 1 16.3690 0.1390 -16.3905 0.0000 -5 4 1 2.1778 0.5603 1.5216 0.0000 -4 4 1 6.6768 0.1877 -6.5957 0.0000 -3 4 1 5.0686 0.2388 4.9481 0.0000 -2 4 1 9.4717 0.1319 10.8913 0.0000 -1 4 1 0.7499 0.9027 0.6797 0.0000 0 4 1 91.9589 0.3800 90.6762 0.0000 1 4 1 0.0000 0.8573 0.7410 0.0000 2 4 1 20.7226 0.1358 20.3822 0.0000 3 4 1 14.9868 0.1276 14.6087 0.0000 4 4 1 13.7946 0.1170 -13.6866 0.0000 5 4 1 6.8682 0.1744 6.7369 0.0000 6 4 1 32.0568 0.2978 -32.0847 0.0000 7 4 1 2.1391 0.5102 -2.2051 0.0000 8 4 1 4.9354 0.2258 -4.8787 0.0000 9 4 1 2.6884 0.4381 2.5000 0.0000 10 4 1 6.6922 0.1898 -6.5991 0.0000 11 4 1 6.4154 0.1679 -6.4654 0.0000 12 4 1 2.6280 0.4173 -2.6662 0.0000 13 4 1 2.6598 0.4378 -2.9219 0.0000 14 4 1 3.7099 0.3345 4.1569 0.0000 15 4 1 0.0000 0.9430 0.4312 0.0000 16 4 1 0.0000 0.9786 1.0670 0.0000 -15 5 1 0.0000 1.0353 0.8606 0.0000 -14 5 1 2.3607 0.5758 -2.9051 0.0000 -13 5 1 2.1043 0.6298 -0.1453 0.0000 -12 5 1 0.1968 0.9567 0.1671 0.0000 -11 5 1 0.0000 0.9355 -0.1314 0.0000 -10 5 1 6.5136 0.2054 6.0938 0.0000 -9 5 1 1.6700 0.8306 -1.2983 0.0000 -8 5 1 5.2750 0.2288 5.3341 0.0000 -7 5 1 1.4732 0.7373 1.6075 0.0000 -6 5 1 3.9800 0.3412 3.9902 0.0000 -5 5 1 1.7581 0.6014 -0.2819 0.0000 -4 5 1 4.4364 0.2554 -4.0662 0.0000 -3 5 1 7.2800 0.1613 -6.6678 0.0000 -2 5 1 4.2972 0.2475 4.3440 0.0000 -1 5 1 5.1309 0.2168 5.4088 0.0000 0 5 1 7.9703 0.2380 8.2012 0.0000 1 5 1 2.7611 0.3357 -3.3366 0.0000 2 5 1 8.8149 0.1293 -9.0999 0.0000 3 5 1 10.9948 0.1198 10.1212 0.0000 4 5 1 3.0777 0.3521 -2.6220 0.0000 5 5 1 4.8725 0.2225 4.5663 0.0000 6 5 1 10.0031 0.1304 -9.8276 0.0000 7 5 1 11.1532 0.1343 -10.9777 0.0000 8 5 1 4.9764 0.2207 4.4094 0.0000 9 5 1 0.0000 0.9294 -0.2098 0.0000 10 5 1 4.9218 0.2518 -4.6743 0.0000 11 5 1 2.0288 0.6229 1.5012 0.0000 12 5 1 2.4209 0.5443 -2.0884 0.0000 13 5 1 1.5698 0.7955 0.5597 0.0000 14 5 1 0.0000 0.9650 1.3903 0.0000 15 5 1 0.8839 1.0176 0.5654 0.0000 -14 6 1 0.0000 1.0093 0.4605 0.0000 -13 6 1 1.4313 0.9409 -1.0440 0.0000 -12 6 1 5.7853 0.2719 5.9529 0.0000 -11 6 1 3.8040 0.3637 3.7375 0.0000 -10 6 1 1.0010 0.9407 0.2202 0.0000 -9 6 1 3.2754 0.3817 -3.3982 0.0000 -8 6 1 1.4672 0.9628 -0.2039 0.0000 -7 6 1 5.9862 0.2208 -5.6817 0.0000 -6 6 1 3.0160 0.3958 2.7648 0.0000 -5 6 1 15.2687 0.1234 15.2154 0.0000 -4 6 1 0.0000 0.8767 0.1478 0.0000 -3 6 1 3.1086 0.3956 2.3423 0.0000 -2 6 1 1.6822 0.6182 -1.2570 0.0000 -1 6 1 12.5442 0.1433 12.1632 0.0000 0 6 1 26.1475 0.1647 -26.6050 0.0000 1 6 1 15.5384 0.1502 -15.7435 0.0000 2 6 1 4.6977 0.2515 -5.0660 0.0000 3 6 1 8.8474 0.1453 -8.8924 0.0000 4 6 1 0.9912 0.8864 -1.2402 0.0000 5 6 1 1.7255 0.7229 -1.0661 0.0000 6 6 1 11.7709 0.1820 11.9341 0.0000 7 6 1 2.1365 0.6457 -1.5165 0.0000 8 6 1 4.5241 0.2692 4.5907 0.0000 9 6 1 1.9895 0.6647 1.7915 0.0000 10 6 1 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