# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' shelx in P 21/n' _shelx_refln_list_code 3 _shelx_F_calc_maximum 281.27 _exptl_crystal_F_000 544.00 _reflns_d_resolution_high 0.7700 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 10.0498 _cell_length_b 10.5779 _cell_length_c 11.5045 _cell_angle_alpha 90.000 _cell_angle_beta 92.026 _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 31.0363 0.1739 -31.6576 0.0000 4 0 0 56.0485 0.2228 -54.6342 0.0000 6 0 0 7.4494 0.4137 -7.7162 0.0000 8 0 0 0.0000 1.5429 0.2948 0.0000 10 0 0 18.7813 0.3159 20.2556 0.0000 12 0 0 2.2319 1.8205 3.5081 0.0000 2 1 0 18.6627 0.1306 -19.2898 0.0000 3 1 0 11.9194 0.2092 -12.5274 0.0000 4 1 0 66.3701 0.1779 -64.5454 0.0000 5 1 0 4.6132 0.5038 -4.3377 0.0000 6 1 0 18.4689 0.1614 -17.6120 0.0000 7 1 0 16.8986 0.1997 17.2577 0.0000 8 1 0 6.3283 0.4444 6.1625 0.0000 9 1 0 1.4965 1.4077 -0.4321 0.0000 10 1 0 9.9983 0.5366 -10.6246 0.0000 11 1 0 0.0000 1.6354 0.6476 0.0000 12 1 0 3.9495 0.8725 5.0234 0.0000 13 1 0 0.4486 1.7319 -2.3453 0.0000 1 2 0 12.2670 0.1496 -12.0225 0.0000 2 2 0 1.1703 1.1212 0.4772 0.0000 3 2 0 10.8421 0.2116 10.3172 0.0000 4 2 0 1.1855 1.1935 -2.3956 0.0000 5 2 0 4.5594 0.4273 4.7095 0.0000 6 2 0 6.8414 0.3113 6.9851 0.0000 7 2 0 9.3144 0.2655 9.3953 0.0000 8 2 0 2.0309 1.3305 -1.4784 0.0000 9 2 0 4.1821 0.8193 -3.8301 0.0000 10 2 0 8.1104 0.5220 -9.0278 0.0000 11 2 0 6.4466 0.9700 6.8878 0.0000 12 2 0 2.3169 1.6487 -3.3395 0.0000 1 3 0 7.8580 0.1958 -8.4992 0.0000 2 3 0 9.2634 0.2120 -9.7448 0.0000 3 3 0 19.1419 0.1290 -18.4821 0.0000 4 3 0 17.5437 0.1385 -16.6720 0.0000 5 3 0 1.6728 1.0840 1.2979 0.0000 6 3 0 22.2935 0.1453 22.7324 0.0000 7 3 0 5.5745 0.4642 -5.1131 0.0000 8 3 0 2.5925 1.0639 -2.3848 0.0000 9 3 0 9.4200 0.3356 -9.2309 0.0000 10 3 0 5.5279 0.6563 -5.8260 0.0000 11 3 0 5.8491 0.7203 -6.7079 0.0000 12 3 0 2.4304 1.3968 -1.5912 0.0000 0 4 0 78.0656 0.3351 -77.0537 0.0000 1 4 0 14.6946 0.2495 14.5411 0.0000 2 4 0 21.4724 0.1441 21.4129 0.0000 3 4 0 70.8623 0.1766 -67.4007 0.0000 4 4 0 6.0594 0.3496 6.7208 0.0000 5 4 0 14.7640 0.1618 14.9147 0.0000 6 4 0 0.0000 1.2044 -1.3477 0.0000 7 4 0 43.5670 0.1588 43.6531 0.0000 8 4 0 15.4920 0.2094 15.6251 0.0000 9 4 0 6.4741 0.4832 -6.6276 0.0000 10 4 0 4.4161 0.7829 -4.4230 0.0000 11 4 0 2.9362 1.3787 -2.8870 0.0000 12 4 0 7.7493 0.4946 -7.5080 0.0000 1 5 0 3.1286 0.5854 -3.4084 0.0000 2 5 0 1.0245 0.9452 0.2981 0.0000 3 5 0 45.5328 0.1623 43.3128 0.0000 4 5 0 49.1005 0.1535 48.5044 0.0000 5 5 0 6.3430 0.3634 6.2911 0.0000 6 5 0 24.1921 0.1588 -24.2333 0.0000 7 5 0 11.8822 0.2331 -11.7100 0.0000 8 5 0 14.8189 0.2256 -14.9569 0.0000 9 5 0 19.3463 0.1988 19.1422 0.0000 10 5 0 10.5432 0.3261 -10.2209 0.0000 11 5 0 1.7066 1.5235 2.2593 0.0000 12 5 0 5.6289 0.7290 5.2344 0.0000 0 6 0 5.8784 0.3189 4.8465 0.0000 1 6 0 3.7171 0.4033 3.8902 0.0000 2 6 0 14.0041 0.1717 -12.7761 0.0000 3 6 0 25.8068 0.1294 23.8549 0.0000 4 6 0 2.6690 0.5725 2.8743 0.0000 5 6 0 6.0253 0.3259 5.7719 0.0000 6 6 0 3.3803 0.6020 3.7196 0.0000 7 6 0 34.8988 0.1588 -34.6772 0.0000 8 6 0 11.7686 0.2650 -12.1431 0.0000 9 6 0 5.7208 0.6382 6.1328 0.0000 10 6 0 3.5860 0.8445 3.6299 0.0000 11 6 0 0.9607 1.5243 -0.8954 0.0000 1 7 0 0.0950 1.0567 -0.2574 0.0000 2 7 0 6.3679 0.3149 6.6279 0.0000 3 7 0 8.1037 0.2347 9.0026 0.0000 4 7 0 6.4478 0.2623 -5.6776 0.0000 5 7 0 2.3193 0.8293 2.8194 0.0000 6 7 0 12.6458 0.2358 12.7936 0.0000 7 7 0 11.4328 0.2481 -11.3767 0.0000 8 7 0 6.0030 0.6003 6.5449 0.0000 9 7 0 5.3869 0.6282 -5.8050 0.0000 10 7 0 10.1410 0.4758 9.5256 0.0000 11 7 0 6.6622 0.7136 6.2172 0.0000 0 8 0 3.8906 0.6385 -3.8870 0.0000 1 8 0 27.2134 0.1283 -27.3729 0.0000 2 8 0 1.5363 1.1145 1.2815 0.0000 3 8 0 10.9242 0.2216 9.8273 0.0000 4 8 0 12.7295 0.1766 13.5026 0.0000 5 8 0 8.4992 0.2897 -8.5419 0.0000 6 8 0 14.0459 0.2431 -14.9370 0.0000 7 8 0 4.4130 0.5921 -5.0517 0.0000 8 8 0 5.9240 0.7402 -5.8091 0.0000 9 8 0 0.0000 1.5106 0.4273 0.0000 10 8 0 2.0964 1.5244 -2.0359 0.0000 1 9 0 2.7324 0.4661 3.0954 0.0000 2 9 0 1.8068 1.1246 -1.8122 0.0000 3 9 0 20.7839 0.2215 -21.8555 0.0000 4 9 0 21.2339 0.3175 -21.0893 0.0000 5 9 0 1.2626 1.2492 -1.9871 0.0000 6 9 0 3.7010 0.6287 4.4024 0.0000 7 9 0 3.2149 0.7232 4.2919 0.0000 8 9 0 3.9857 0.8482 6.0521 0.0000 9 9 0 4.2427 1.1194 -5.4126 0.0000 0 10 0 6.1443 0.3116 5.9673 0.0000 1 10 0 29.6210 0.1391 29.5275 0.0000 2 10 0 0.7105 0.9105 0.6466 0.0000 3 10 0 6.9962 0.4766 7.0640 0.0000 4 10 0 13.9733 0.3054 -14.2229 0.0000 5 10 0 10.6035 0.4115 -10.5465 0.0000 6 10 0 16.4054 0.3758 17.3128 0.0000 7 10 0 1.6588 1.3155 1.6093 0.0000 8 10 0 3.7841 0.8014 4.3089 0.0000 1 11 0 5.3264 0.3019 -5.5808 0.0000 2 11 0 5.8914 0.4314 5.6116 0.0000 3 11 0 5.7914 0.5200 7.0071 0.0000 5 11 0 0.0000 1.1612 0.1220 0.0000 6 11 0 1.2378 1.2638 -2.6053 0.0000 7 11 0 0.3705 1.1119 2.2593 0.0000 0 12 0 18.4355 1.2392 18.2572 0.0000 1 12 0 1.6344 2.1330 -1.4008 0.0000 2 12 0 0.1099 1.1910 -0.1624 0.0000 3 12 0 0.9967 1.1113 -2.3388 0.0000 4 12 0 6.5191 2.7249 7.5956 0.0000 5 12 0 0.8650 1.2553 2.5875 0.0000 6 12 0 1.6194 1.6594 3.0342 0.0000 1 13 0 3.3576 1.9462 -4.0194 0.0000 2 13 0 0.0000 2.2646 0.4201 0.0000 3 13 0 2.4463 2.3296 2.9135 0.0000 4 13 0 0.1974 2.2970 1.0053 0.0000 -13 0 1 3.9388 2.7290 4.9519 0.0000 -11 0 1 19.9350 0.3416 20.7040 0.0000 -9 0 1 4.7664 0.9103 -3.9913 0.0000 -7 0 1 2.8594 1.0559 -3.0296 0.0000 -5 0 1 11.2655 0.3146 11.7888 0.0000 -3 0 1 24.0008 0.2023 -24.4823 0.0000 3 0 1 123.3454 0.3842 123.2622 0.0000 5 0 1 79.1897 0.2700 -76.8257 0.0000 7 0 1 19.2858 0.2527 -19.3486 0.0000 9 0 1 17.1516 0.3475 -16.6649 0.0000 11 0 1 11.6712 0.5703 11.8200 0.0000 -13 1 1 2.5566 1.7729 3.8713 0.0000 -12 1 1 9.1185 0.5416 8.4802 0.0000 -11 1 1 6.3856 1.3838 -7.9935 0.0000 -10 1 1 11.4150 0.2946 -11.9423 0.0000 -9 1 1 7.9244 0.3905 -7.7016 0.0000 -8 1 1 3.9746 0.6426 -3.5886 0.0000 -7 1 1 20.0058 0.1760 -19.7187 0.0000 -6 1 1 4.5744 0.5106 -4.5600 0.0000 -5 1 1 43.7755 0.1495 43.5478 0.0000 -4 1 1 0.6313 1.1494 1.0853 0.0000 -3 1 1 1.6797 1.2701 -1.0075 0.0000 -2 1 1 5.5559 0.3972 -5.1328 0.0000 -1 1 1 53.2226 0.1489 -54.0105 0.0000 1 1 1 5.1994 0.2679 5.0352 0.0000 2 1 1 14.2778 0.1668 -14.2498 0.0000 3 1 1 22.7431 0.1510 -22.8213 0.0000 4 1 1 23.8219 0.1521 23.8405 0.0000 5 1 1 53.0323 0.1533 -52.1296 0.0000 6 1 1 1.4669 1.2873 1.3831 0.0000 7 1 1 5.0767 0.4550 -5.4671 0.0000 8 1 1 2.3012 1.2374 -2.9204 0.0000 9 1 1 1.9130 1.3967 1.7660 0.0000 10 1 1 7.9265 0.5322 8.2016 0.0000 11 1 1 1.2948 1.5509 -0.2673 0.0000 12 1 1 2.4551 1.5909 -2.3228 0.0000 -12 2 1 3.1623 1.1061 3.5329 0.0000 -11 2 1 0.0000 1.5221 -1.2417 0.0000 -10 2 1 0.0000 1.4335 -0.0964 0.0000 -9 2 1 0.0000 1.5073 -1.4176 0.0000 -8 2 1 18.1275 0.1983 -18.3170 0.0000 -7 2 1 22.5342 0.1505 22.8766 0.0000 -6 2 1 19.4665 0.1461 20.4100 0.0000 -5 2 1 1.9064 1.0253 -2.1396 0.0000 -4 2 1 43.2845 0.1401 -43.5801 0.0000 -3 2 1 7.7588 0.2566 8.1055 0.0000 -2 2 1 9.9651 0.1940 -10.3276 0.0000 -1 2 1 41.0187 0.1385 -42.0785 0.0000 0 2 1 52.7687 0.2943 58.0989 0.0000 1 2 1 23.3413 0.1291 -23.9968 0.0000 2 2 1 20.7304 0.1293 19.8183 0.0000 3 2 1 18.0604 0.2588 -19.3906 0.0000 4 2 1 23.7956 0.1414 -24.3801 0.0000 5 2 1 22.9279 0.1513 22.9288 0.0000 6 2 1 8.4500 0.2766 -8.0004 0.0000 7 2 1 12.0298 0.2184 -12.4465 0.0000 8 2 1 15.8622 0.2057 -16.3912 0.0000 9 2 1 10.4260 0.3076 -10.2784 0.0000 10 2 1 6.1236 0.5812 6.4857 0.0000 11 2 1 1.4917 1.6199 -2.8143 0.0000 12 2 1 0.0000 1.5255 -0.4701 0.0000 -12 3 1 4.6878 0.8187 -5.5916 0.0000 -11 3 1 0.0000 1.5025 -0.4425 0.0000 -10 3 1 17.6190 0.2221 18.2440 0.0000 -9 3 1 6.0678 0.4971 -6.2373 0.0000 -8 3 1 29.0695 0.1638 -29.4557 0.0000 -7 3 1 15.7720 0.1844 -16.6328 0.0000 -6 3 1 3.8765 0.5944 4.2929 0.0000 -5 3 1 9.7242 0.2741 9.9733 0.0000 -4 3 1 15.5882 0.1493 14.6244 0.0000 -3 3 1 32.2992 0.1231 -33.7490 0.0000 -2 3 1 1.7759 0.7715 -1.5023 0.0000 -1 3 1 12.8382 0.3000 -14.4107 0.0000 0 3 1 10.5482 0.2065 10.9836 0.0000 1 3 1 25.5986 0.1254 26.1916 0.0000 2 3 1 12.8842 0.1640 -13.1512 0.0000 3 3 1 49.8644 0.1477 -48.8386 0.0000 4 3 1 11.8906 0.1982 -11.5890 0.0000 5 3 1 11.3311 0.2126 -11.6131 0.0000 6 3 1 4.5473 0.4801 4.0687 0.0000 7 3 1 4.5213 0.5447 4.6427 0.0000 8 3 1 4.4578 0.6394 4.9314 0.0000 9 3 1 17.9206 0.2157 18.0693 0.0000 10 3 1 1.2882 1.4165 1.5241 0.0000 11 3 1 0.0000 1.6409 1.2094 0.0000 12 3 1 5.1299 0.7286 4.9540 0.0000 -12 4 1 2.3340 1.6134 -1.8048 0.0000 -11 4 1 17.2494 0.2369 -16.4193 0.0000 -10 4 1 1.5706 1.5460 0.4031 0.0000 -9 4 1 0.9690 1.4028 -1.1360 0.0000 -8 4 1 1.4901 1.3679 1.1661 0.0000 -7 4 1 22.4638 0.1575 -22.6590 0.0000 -6 4 1 20.5456 0.1535 20.6524 0.0000 -5 4 1 13.9696 0.1602 14.3753 0.0000 -4 4 1 3.9599 0.4301 2.6397 0.0000 -3 4 1 30.8753 0.1261 30.1841 0.0000 -2 4 1 1.0300 1.0550 -1.6409 0.0000 -1 4 1 6.0476 0.2651 6.1810 0.0000 0 4 1 37.6560 0.3349 37.4266 0.0000 1 4 1 5.1067 0.2708 -4.9803 0.0000 2 4 1 37.3137 0.1292 36.1408 0.0000 3 4 1 32.2735 0.1236 -31.6348 0.0000 4 4 1 7.7432 0.2375 7.6562 0.0000 5 4 1 18.0659 0.1477 19.1905 0.0000 6 4 1 25.2663 0.1494 -25.6810 0.0000 7 4 1 19.1005 0.1801 19.1605 0.0000 8 4 1 38.1144 0.1656 38.0191 0.0000 9 4 1 29.4479 0.1722 29.4701 0.0000 10 4 1 4.2642 0.8752 4.2715 0.0000 11 4 1 2.2543 1.4644 -2.2124 0.0000 12 4 1 10.7138 0.3656 -9.9448 0.0000 -12 5 1 6.6174 0.5822 -6.4693 0.0000 -11 5 1 1.7028 1.6072 -0.6844 0.0000 -10 5 1 2.2259 1.4318 -3.1205 0.0000 -9 5 1 1.1283 1.3600 0.0443 0.0000 -8 5 1 40.1832 0.1648 40.3171 0.0000 -7 5 1 51.2549 0.1688 51.9077 0.0000 -6 5 1 2.1477 0.9839 2.2928 0.0000 -5 5 1 9.7273 0.2156 9.3392 0.0000 -4 5 1 26.5816 0.1396 -25.3696 0.0000 -3 5 1 9.8625 0.1734 -9.4084 0.0000 -2 5 1 11.2221 0.1796 11.0277 0.0000 -1 5 1 40.0405 0.7539 -39.0846 0.0000 0 5 1 4.0045 0.3579 4.2880 0.0000 1 5 1 3.3951 0.7363 4.1732 0.0000 2 5 1 23.4324 0.1230 21.2944 0.0000 3 5 1 40.4462 0.1407 39.4960 0.0000 4 5 1 17.2555 0.1480 -17.4486 0.0000 5 5 1 13.1478 0.1866 12.9125 0.0000 6 5 1 4.9111 0.4738 -4.9852 0.0000 7 5 1 8.4497 0.3115 8.5583 0.0000 8 5 1 2.5982 0.9932 -2.7405 0.0000 9 5 1 19.3388 0.2075 -19.2771 0.0000 10 5 1 12.3259 0.3205 -12.2283 0.0000 11 5 1 0.0000 1.5439 -1.8454 0.0000 12 5 1 3.3921 1.0811 -3.1589 0.0000 -11 6 1 10.8087 0.3951 10.1951 0.0000 -10 6 1 1.2774 1.4567 0.6726 0.0000 -9 6 1 6.0203 0.6525 6.2920 0.0000 -8 6 1 8.2800 0.3737 8.5310 0.0000 -7 6 1 9.9808 0.3158 -9.7961 0.0000 -6 6 1 20.0356 0.1551 -20.4935 0.0000 -5 6 1 15.8013 0.1686 -16.1614 0.0000 -4 6 1 6.8957 0.2388 7.2265 0.0000 -3 6 1 16.5186 0.1303 -16.6675 0.0000 -2 6 1 15.4040 0.1493 -14.6685 0.0000 -1 6 1 4.1139 0.4319 -2.6742 0.0000 0 6 1 3.3073 0.2458 -2.9626 0.0000 1 6 1 13.6486 0.4492 13.8157 0.0000 2 6 1 12.4272 0.1520 -11.6161 0.0000 3 6 1 1.1207 0.9713 -1.2611 0.0000 4 6 1 0.0000 1.0817 0.2016 0.0000 5 6 1 16.0827 0.1840 -16.0147 0.0000 6 6 1 0.6432 1.1813 -0.4090 0.0000 7 6 1 2.6591 0.9137 2.5675 0.0000 8 6 1 13.2730 0.2432 -13.4935 0.0000 9 6 1 6.8126 0.6942 -7.0775 0.0000 10 6 1 4.8243 0.7122 -5.3802 0.0000 11 6 1 0.6724 1.5153 0.8091 0.0000 -11 7 1 10.6778 0.3828 -9.8294 0.0000 -10 7 1 3.2739 1.0216 -4.2363 0.0000 -9 7 1 2.1718 1.3724 2.4811 0.0000 -8 7 1 9.6202 0.7621 8.8107 0.0000 -7 7 1 26.8670 0.1740 -27.1765 0.0000 -6 7 1 4.3798 0.4623 -4.0196 0.0000 -5 7 1 12.4022 0.3227 -12.7665 0.0000 -4 7 1 0.8271 1.0479 1.2449 0.0000 -3 7 1 11.6416 0.1417 11.8702 0.0000 -2 7 1 5.8373 0.2424 6.2033 0.0000 -1 7 1 1.5321 0.7548 -2.5993 0.0000 0 7 1 2.0314 0.4529 -2.0157 0.0000 1 7 1 10.2926 0.2268 -10.2831 0.0000 2 7 1 10.2896 0.1977 -9.8711 0.0000 3 7 1 3.7436 0.4511 -3.3967 0.0000 4 7 1 2.2428 0.7251 2.0893 0.0000 5 7 1 2.9244 0.7566 3.1368 0.0000 6 7 1 1.3577 1.4149 0.9426 0.0000 7 7 1 5.1019 0.5018 -5.1161 0.0000 8 7 1 0.7332 1.2984 1.3957 0.0000 9 7 1 6.6410 0.7260 7.1575 0.0000 10 7 1 6.5217 0.7369 -6.9005 0.0000 11 7 1 3.7833 0.9513 -4.0800 0.0000 -10 8 1 5.8425 0.7925 -5.7828 0.0000 -9 8 1 1.2987 1.3662 0.8487 0.0000 -8 8 1 1.3517 1.3598 1.3639 0.0000 -7 8 1 0.0000 1.3125 0.0752 0.0000 -6 8 1 0.0000 1.2355 -0.0620 0.0000 -5 8 1 11.9117 0.1789 -12.3017 0.0000 -4 8 1 8.5393 0.2511 -8.3586 0.0000 -3 8 1 13.8699 0.2553 -15.1884 0.0000 -2 8 1 10.9650 0.1623 10.6092 0.0000 -1 8 1 44.0026 0.1499 44.2448 0.0000 0 8 1 27.9835 0.1340 -28.5591 0.0000 1 8 1 0.0000 0.8982 -0.3403 0.0000 2 8 1 15.4951 0.1931 -14.9929 0.0000 3 8 1 0.0000 1.2313 -0.3676 0.0000 4 8 1 5.5290 0.3842 -5.2595 0.0000 5 8 1 4.8934 0.4884 5.3801 0.0000 6 8 1 17.8883 0.1924 17.9649 0.0000 7 8 1 3.0985 0.7781 4.1149 0.0000 8 8 1 10.8166 0.5945 -11.0334 0.0000 9 8 1 4.5427 0.7234 4.8806 0.0000 10 8 1 2.4612 1.3744 2.1250 0.0000 -9 9 1 1.5422 1.3663 1.5136 0.0000 -8 9 1 7.0087 1.0326 -7.2118 0.0000 -7 9 1 3.3569 0.7196 -3.0085 0.0000 -6 9 1 5.1811 0.5601 5.1640 0.0000 -5 9 1 1.3383 1.0952 -1.6293 0.0000 -4 9 1 14.9047 0.3089 -16.6486 0.0000 -3 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