# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' telma1 in P 21/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 209.86 _exptl_crystal_F_000 646.00 _reflns_d_resolution_high 0.8320 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.5069 _cell_length_b 10.4307 _cell_length_c 16.1005 _cell_angle_alpha 90.000 _cell_angle_beta 91.574 _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 50.1434 0.5494 -49.3504 0.0000 3 0 0 77.7804 0.7565 78.0985 0.0000 4 0 0 8.3806 1.3487 7.8776 0.0000 1 1 0 68.2289 0.8976 -67.0796 0.0000 2 1 0 89.4073 0.8144 88.3393 0.0000 3 1 0 38.5613 0.5090 38.2420 0.0000 4 1 0 53.3406 0.8221 51.6109 0.0000 5 1 0 43.6185 1.4332 41.8271 0.0000 6 1 0 26.2735 1.5949 -23.8103 0.0000 0 2 0 4.7211 1.1177 -7.1257 0.0000 1 2 0 16.5185 0.6495 -15.1461 0.0000 2 2 0 57.8346 0.8485 57.1992 0.0000 3 2 0 58.0966 0.9542 59.0128 0.0000 4 2 0 14.8832 1.2498 -12.4015 0.0000 5 2 0 37.5259 1.0387 40.8598 0.0000 6 2 0 38.5633 1.6976 37.7643 0.0000 7 2 0 30.2927 1.8283 28.0001 0.0000 1 3 0 6.0590 1.1589 6.6586 0.0000 2 3 0 31.0758 0.7056 32.0686 0.0000 3 3 0 13.6957 0.9853 12.7882 0.0000 4 3 0 2.7698 3.3096 2.4737 0.0000 5 3 0 12.8411 1.4139 13.4995 0.0000 6 3 0 0.0000 3.2358 5.2116 0.0000 7 3 0 0.0000 4.1567 -1.7353 0.0000 8 3 0 16.7084 2.6437 -12.0082 0.0000 0 4 0 63.7172 0.8362 62.1899 0.0000 1 4 0 14.4172 0.9422 -12.0725 0.0000 2 4 0 56.7832 0.8334 56.4437 0.0000 3 4 0 66.1449 0.7898 66.6472 0.0000 4 4 0 13.3681 0.7558 13.3123 0.0000 5 4 0 92.0500 1.3305 90.2728 0.0000 6 4 0 47.6099 1.0932 47.7791 0.0000 7 4 0 37.5596 2.0924 35.5929 0.0000 8 4 0 57.9589 2.1231 60.4635 0.0000 1 5 0 41.8671 0.6911 -40.5307 0.0000 2 5 0 9.6783 1.2991 -9.2908 0.0000 3 5 0 81.0189 0.9080 -80.2348 0.0000 4 5 0 10.8248 1.1614 -10.7286 0.0000 5 5 0 12.4024 1.0921 12.1039 0.0000 6 5 0 15.1724 1.0830 -14.9285 0.0000 7 5 0 33.5605 1.2531 34.8615 0.0000 8 5 0 6.0728 4.5637 -5.4111 0.0000 9 5 0 8.5028 3.9950 -8.1240 0.0000 0 6 0 90.7450 1.0870 90.2886 0.0000 1 6 0 41.8617 0.7295 41.2239 0.0000 2 6 0 27.4023 1.1162 27.7564 0.0000 3 6 0 39.0037 0.8318 41.0206 0.0000 4 6 0 1.9926 2.8656 -1.8375 0.0000 5 6 0 5.3566 2.1711 6.8855 0.0000 6 6 0 13.8335 1.7695 13.6068 0.0000 7 6 0 9.9548 2.3091 5.9471 0.0000 8 6 0 20.4813 2.3000 17.1558 0.0000 1 7 0 9.4085 1.4973 8.6055 0.0000 2 7 0 39.8963 0.8833 39.1645 0.0000 3 7 0 31.2341 1.1945 -32.0579 0.0000 4 7 0 0.0000 3.0562 -3.3212 0.0000 5 7 0 28.3130 0.9349 28.2171 0.0000 6 7 0 12.4534 1.9476 -11.8965 0.0000 7 7 0 0.0000 4.7188 4.3034 0.0000 8 7 0 16.9763 2.5630 -11.2401 0.0000 0 8 0 86.9906 1.5647 85.3496 0.0000 1 8 0 41.6984 1.2291 41.2879 0.0000 2 8 0 18.6183 1.1552 19.2694 0.0000 3 8 0 28.4328 1.0365 26.9603 0.0000 4 8 0 20.7625 1.1632 20.1678 0.0000 5 8 0 33.6338 0.9993 34.2100 0.0000 6 8 0 35.1497 1.3219 35.1572 0.0000 7 8 0 21.1132 2.4297 21.1269 0.0000 1 9 0 50.7489 0.9266 -50.7286 0.0000 2 9 0 24.7933 1.8365 23.3832 0.0000 3 9 0 4.3530 3.4381 7.3624 0.0000 4 9 0 27.5436 1.1079 28.4591 0.0000 5 9 0 18.6956 3.6186 20.8634 0.0000 6 9 0 19.6622 2.6833 -18.5572 0.0000 7 9 0 0.0000 4.6869 2.7353 0.0000 0 10 0 19.4319 3.0287 -22.4851 0.0000 1 10 0 5.2343 3.8634 5.8546 0.0000 2 10 0 32.3428 1.1557 32.2088 0.0000 3 10 0 32.9739 1.3021 32.8867 0.0000 4 10 0 14.0809 3.0731 14.6828 0.0000 5 10 0 10.5894 3.8683 8.1192 0.0000 6 10 0 28.4242 2.4222 29.1341 0.0000 1 11 0 19.4717 2.2913 -20.7629 0.0000 2 11 0 16.9570 2.4323 15.8135 0.0000 3 11 0 23.6755 1.5571 -23.5764 0.0000 4 11 0 7.2264 4.5405 -7.7757 0.0000 0 12 0 3.3246 5.4957 5.8095 0.0000 1 12 0 29.9438 2.0482 31.2845 0.0000 2 12 0 23.3761 2.2571 24.8691 0.0000 -7 1 1 11.4488 2.5363 11.2046 0.0000 -6 1 1 65.4193 1.6556 66.9475 0.0000 -5 1 1 29.7543 1.4301 30.3187 0.0000 -4 1 1 69.1305 1.2845 70.3200 0.0000 -3 1 1 50.3474 0.7393 52.5108 0.0000 -2 1 1 29.8571 0.6886 -28.8726 0.0000 -1 1 1 77.5882 0.8256 74.4161 0.0000 1 1 1 91.5129 0.6114 90.9705 0.0000 2 1 1 9.0998 1.4172 8.2327 0.0000 3 1 1 47.7270 0.5259 -45.8319 0.0000 4 1 1 67.1703 0.9982 68.6571 0.0000 5 1 1 26.2932 1.2495 26.8781 0.0000 6 1 1 35.8753 1.6811 34.7057 0.0000 -7 2 1 7.3462 3.8645 6.8000 0.0000 -6 2 1 6.8069 3.7088 6.8763 0.0000 -5 2 1 10.0955 2.4782 -10.0563 0.0000 -4 2 1 15.5330 1.8152 -14.5524 0.0000 -3 2 1 18.6139 0.8591 -18.6548 0.0000 -2 2 1 72.0986 0.8501 70.8775 0.0000 -1 2 1 95.9655 0.7577 92.9944 0.0000 0 2 1 15.8881 0.3587 15.9773 0.0000 1 2 1 21.4628 0.4209 -20.6723 0.0000 2 2 1 19.3076 0.6223 -18.8245 0.0000 3 2 1 29.8353 1.0694 29.7285 0.0000 4 2 1 8.0983 1.4798 -8.1515 0.0000 5 2 1 31.9574 1.1145 -29.1020 0.0000 6 2 1 9.1522 2.1650 9.6764 0.0000 7 2 1 19.2715 1.4454 -19.9120 0.0000 -7 3 1 18.5887 2.3675 18.6984 0.0000 -6 3 1 63.7535 1.8859 64.5413 0.0000 -5 3 1 4.7267 4.2278 4.6314 0.0000 -4 3 1 26.0723 1.7191 26.2372 0.0000 -3 3 1 45.7292 0.8182 45.8636 0.0000 -2 3 1 12.0739 0.7927 11.4913 0.0000 -1 3 1 72.1697 0.7243 70.6922 0.0000 0 3 1 27.2460 0.4613 27.8223 0.0000 1 3 1 88.3429 0.6805 87.7149 0.0000 2 3 1 131.0532 1.1451 130.3982 0.0000 3 3 1 37.9842 1.6185 39.4329 0.0000 4 3 1 58.4046 1.0854 58.2421 0.0000 5 3 1 28.3605 1.1199 27.6878 0.0000 6 3 1 19.4430 1.3484 18.5026 0.0000 7 3 1 48.0198 1.2606 48.9008 0.0000 8 3 1 18.5300 2.5325 20.8420 0.0000 -8 4 1 16.2509 2.8557 -13.4443 0.0000 -7 4 1 23.2058 2.3448 27.1436 0.0000 -6 4 1 4.9256 4.3874 -2.5813 0.0000 -5 4 1 20.8067 1.5599 -21.4965 0.0000 -4 4 1 32.5207 1.4602 32.5600 0.0000 -3 4 1 1.1084 2.4938 -4.0469 0.0000 -2 4 1 14.1735 1.5937 12.4250 0.0000 -1 4 1 6.5775 1.4385 -7.0934 0.0000 0 4 1 50.8218 0.5276 -50.9677 0.0000 1 4 1 20.3850 0.6423 20.0261 0.0000 2 4 1 18.7002 0.7710 -18.2391 0.0000 3 4 1 25.1281 1.1798 -23.9295 0.0000 4 4 1 2.9915 3.4111 2.0798 0.0000 5 4 1 3.9837 5.3894 2.1179 0.0000 6 4 1 31.0112 1.8100 30.0589 0.0000 7 4 1 0.0000 4.3900 4.7600 0.0000 8 4 1 0.0000 4.9216 -3.5487 0.0000 -9 5 1 25.3970 3.1927 24.6652 0.0000 -8 5 1 19.2860 2.1684 17.3071 0.0000 -7 5 1 7.4470 2.7427 7.1391 0.0000 -6 5 1 30.3055 1.1347 28.2209 0.0000 -5 5 1 15.4389 1.3853 14.8517 0.0000 -4 5 1 30.3382 0.8075 32.1302 0.0000 -3 5 1 27.6018 0.8294 28.6060 0.0000 -2 5 1 23.4680 0.8255 23.7724 0.0000 -1 5 1 64.9859 0.7415 66.3885 0.0000 0 5 1 41.0849 0.6807 41.4901 0.0000 1 5 1 63.5853 0.7535 62.9708 0.0000 2 5 1 45.9711 1.4240 46.7594 0.0000 3 5 1 0.0000 3.2050 -1.1219 0.0000 4 5 1 41.4588 1.0242 42.7749 0.0000 5 5 1 5.2631 1.9402 5.3896 0.0000 6 5 1 0.0000 4.0874 -0.8984 0.0000 7 5 1 43.7490 2.1919 43.7941 0.0000 8 5 1 10.4577 4.3447 13.7216 0.0000 9 5 1 22.2701 2.9192 23.9101 0.0000 -8 6 1 5.2436 4.5961 -1.6662 0.0000 -7 6 1 25.2376 2.1551 23.3397 0.0000 -6 6 1 8.8445 2.1967 -7.8549 0.0000 -5 6 1 24.3174 1.1983 -24.3233 0.0000 -4 6 1 8.5440 1.5221 9.0655 0.0000 -3 6 1 21.6565 0.9060 -21.1082 0.0000 -2 6 1 3.8851 2.9498 -1.9561 0.0000 -1 6 1 41.1936 0.7299 -39.0630 0.0000 0 6 1 27.3207 0.7544 -28.4523 0.0000 1 6 1 64.4106 0.7087 63.5776 0.0000 2 6 1 17.7697 1.0378 -18.0073 0.0000 3 6 1 12.0521 1.2736 -9.8049 0.0000 4 6 1 16.1011 1.2030 15.7169 0.0000 5 6 1 19.8657 0.9830 -19.5512 0.0000 6 6 1 32.5636 1.6844 33.2094 0.0000 7 6 1 4.6003 4.8029 -3.6661 0.0000 8 6 1 22.4236 2.1802 -23.2573 0.0000 -8 7 1 8.5226 4.1746 9.5268 0.0000 -7 7 1 22.4981 2.1702 23.7887 0.0000 -6 7 1 62.3313 2.6563 61.5247 0.0000 -5 7 1 32.4367 0.8859 33.1695 0.0000 -4 7 1 30.7485 0.9160 30.7195 0.0000 -3 7 1 50.9921 0.9073 50.1422 0.0000 -2 7 1 38.4360 0.8921 38.2337 0.0000 -1 7 1 35.7414 0.7911 36.4869 0.0000 0 7 1 39.0325 1.0044 38.5764 0.0000 1 7 1 40.3798 0.8251 39.2274 0.0000 2 7 1 26.2357 1.1874 26.1633 0.0000 3 7 1 19.8768 1.0770 19.9529 0.0000 4 7 1 22.1968 1.0558 21.3060 0.0000 5 7 1 25.5028 1.1795 24.2794 0.0000 6 7 1 49.7864 1.3493 52.4151 0.0000 7 7 1 36.3590 1.8294 38.7217 0.0000 8 7 1 4.6667 5.0031 -1.2388 0.0000 -7 8 1 19.6293 2.4789 19.9937 0.0000 -6 8 1 0.0000 4.5953 2.0169 0.0000 -5 8 1 16.8134 1.6380 -17.4018 0.0000 -4 8 1 8.5595 2.0049 8.2743 0.0000 -3 8 1 29.4888 1.0187 -27.8341 0.0000 -2 8 1 29.6000 0.9816 28.0875 0.0000 -1 8 1 38.9554 0.8389 38.3639 0.0000 0 8 1 3.8425 2.9788 -2.5569 0.0000 1 8 1 16.6533 1.3536 16.4383 0.0000 2 8 1 16.3164 1.1969 -15.8627 0.0000 3 8 1 12.9241 1.7728 13.1919 0.0000 4 8 1 6.5149 2.4289 6.5208 0.0000 5 8 1 21.0229 1.1676 -21.2356 0.0000 6 8 1 18.0676 2.4913 20.8798 0.0000 7 8 1 13.3009 4.2030 -11.3454 0.0000 -7 9 1 15.5680 2.8991 11.6730 0.0000 -6 9 1 19.5962 2.4667 18.6809 0.0000 -5 9 1 34.4914 1.3315 35.1124 0.0000 -4 9 1 20.4625 1.2605 20.6252 0.0000 -3 9 1 2.3738 3.3070 1.5216 0.0000 -2 9 1 2.5762 3.3020 4.3329 0.0000 -1 9 1 19.9889 1.1330 19.7244 0.0000 0 9 1 29.9591 1.3374 29.9498 0.0000 1 9 1 14.6333 1.7959 13.6261 0.0000 2 9 1 9.8956 1.7678 8.2089 0.0000 3 9 1 33.0830 1.0664 32.8647 0.0000 4 9 1 43.9476 1.0387 44.0834 0.0000 5 9 1 20.6240 3.5529 21.1213 0.0000 6 9 1 11.5455 3.3305 7.2847 0.0000 7 9 1 21.3808 2.9822 21.9189 0.0000 -6 10 1 2.1915 4.8813 1.0033 0.0000 -5 10 1 12.2211 3.2360 -12.6347 0.0000 -4 10 1 17.3473 1.7244 17.1269 0.0000 -3 10 1 13.2183 1.9598 -14.0595 0.0000 -2 10 1 18.4085 1.3395 18.1328 0.0000 -1 10 1 22.8629 1.2232 23.4315 0.0000 0 10 1 15.0345 2.7749 -16.2545 0.0000 1 10 1 6.6734 3.2169 -5.7759 0.0000 2 10 1 39.0568 1.0195 -38.9557 0.0000 3 10 1 4.5597 3.6058 -6.6233 0.0000 4 10 1 9.9763 2.0360 11.0512 0.0000 5 10 1 15.6829 5.0669 -15.5555 0.0000 6 10 1 19.4351 2.5415 20.0826 0.0000 -4 11 1 0.0000 5.5228 3.3432 0.0000 -3 11 1 23.1965 1.4083 22.0337 0.0000 -2 11 1 57.0222 1.7132 59.2245 0.0000 -1 11 1 25.8122 1.9962 25.5815 0.0000 0 11 1 17.1651 2.5469 15.8560 0.0000 1 11 1 35.9700 1.4658 35.6039 0.0000 2 11 1 42.5304 1.3924 42.2236 0.0000 3 11 1 38.6430 1.7216 38.4302 0.0000 4 11 1 1.7720 4.9347 3.4930 0.0000 -2 12 1 6.4959 4.8533 2.2588 0.0000 -1 12 1 10.8668 4.8447 -13.0134 0.0000 0 12 1 0.0000 4.5452 -4.8175 0.0000 1 12 1 22.9226 2.5738 25.0633 0.0000 2 12 1 16.2238 2.1141 -15.3929 0.0000 -7 0 2 24.0886 1.4247 24.1339 0.0000 -6 0 2 2.1745 3.4320 4.5266 0.0000 -5 0 2 93.7612 1.7925 92.8269 0.0000 -4 0 2 87.4583 1.6693 84.0721 0.0000 -3 0 2 48.0732 1.2721 -46.4421 0.0000 -2 0 2 6.2946 2.1160 5.3604 0.0000 -1 0 2 68.8144 2.2498 70.5275 0.0000 1 0 2 166.1668 1.9204 165.1722 0.0000 2 0 2 0.0000 2.8967 1.4552 0.0000 3 0 2 30.6600 0.8591 31.4410 0.0000 4 0 2 44.2131 1.5224 45.5956 0.0000 5 0 2 17.6406 2.0227 17.3773 0.0000 6 0 2 48.7956 1.8072 49.5077 0.0000 7 0 2 21.9621 2.2429 21.0757 0.0000 -8 1 2 7.5414 3.5453 8.2552 0.0000 -7 1 2 18.9774 1.8955 19.9196 0.0000 -6 1 2 28.6191 1.5197 27.4538 0.0000 -5 1 2 0.0000 2.5028 0.5482 0.0000 -4 1 2 8.9342 1.0365 -8.9869 0.0000 -3 1 2 10.0093 1.6869 -9.3360 0.0000 -2 1 2 9.7472 2.2808 11.5345 0.0000 -1 1 2 42.8139 1.3690 43.1364 0.0000 0 1 2 14.8963 0.5851 14.4917 0.0000 1 1 2 15.4306 0.5259 15.4872 0.0000 2 1 2 25.0130 0.5351 -25.4785 0.0000 3 1 2 10.5470 0.9405 10.3908 0.0000 4 1 2 46.9947 1.0932 45.1572 0.0000 5 1 2 19.5149 1.3892 17.8032 0.0000 6 1 2 11.5435 3.4096 -9.8490 0.0000 7 1 2 14.8824 1.9210 -15.4916 0.0000 8 1 2 8.8161 3.9737 -2.8999 0.0000 -7 2 2 71.0344 1.8842 72.9089 0.0000 -6 2 2 0.4132 4.1124 0.1653 0.0000 -5 2 2 29.8140 1.6044 31.4074 0.0000 -4 2 2 41.5176 1.2489 44.4021 0.0000 -3 2 2 1.3852 2.5103 1.6348 0.0000 -2 2 2 154.7005 1.7394 153.6946 0.0000 -1 2 2 54.3651 0.5734 -51.8219 0.0000 0 2 2 54.7386 0.4258 -53.8152 0.0000 1 2 2 149.2635 0.8842 147.8644 0.0000 2 2 2 16.6208 0.6511 17.1207 0.0000 3 2 2 54.1366 0.8780 54.2519 0.0000 4 2 2 12.4170 1.2883 12.9213 0.0000 5 2 2 5.1470 2.7869 -1.9161 0.0000 6 2 2 67.3125 1.3305 66.7910 0.0000 7 2 2 6.3002 4.6140 3.1401 0.0000 8 2 2 14.7705 2.7470 11.5421 0.0000 -7 3 2 14.5008 2.5858 -14.1979 0.0000 -6 3 2 12.5088 2.6374 -10.5841 0.0000 -5 3 2 17.4375 2.0555 17.3040 0.0000 -4 3 2 50.6510 1.2065 -49.2982 0.0000 -3 3 2 25.7147 0.7966 26.1120 0.0000 -2 3 2 21.4053 0.6425 20.7704 0.0000 -1 3 2 79.4834 0.6989 -77.3885 0.0000 0 3 2 19.9579 0.4849 18.7127 0.0000 1 3 2 32.5405 0.5436 -32.2997 0.0000 2 3 2 0.0000 2.4426 1.0051 0.0000 3 3 2 23.2112 0.9563 22.4034 0.0000 4 3 2 39.1518 1.2285 -38.7458 0.0000 5 3 2 3.9586 3.6676 1.6507 0.0000 6 3 2 6.4304 2.9175 -5.8407 0.0000 7 3 2 12.1529 2.0336 -14.6179 0.0000 -9 4 2 17.1568 3.9119 17.6503 0.0000 -8 4 2 0.0000 4.1502 6.7965 0.0000 -7 4 2 40.1488 1.6087 41.7914 0.0000 -6 4 2 35.6801 1.9696 35.0602 0.0000 -5 4 2 63.3882 1.2850 62.6340 0.0000 -4 4 2 73.7940 1.0021 73.8789 0.0000 -3 4 2 27.2836 0.6859 28.5468 0.0000 -2 4 2 48.6290 0.7787 50.2414 0.0000 -1 4 2 39.9999 0.5932 40.1398 0.0000 0 4 2 59.6431 0.7365 59.6574 0.0000 1 4 2 108.7243 0.9016 105.5024 0.0000 2 4 2 30.0636 1.9642 29.3686 0.0000 3 4 2 53.1718 0.8909 52.6910 0.0000 4 4 2 54.4867 1.8522 52.4263 0.0000 5 4 2 16.5813 3.1506 16.3142 0.0000 6 4 2 43.7269 1.2262 42.7630 0.0000 7 4 2 34.0139 2.1666 33.9850 0.0000 8 4 2 45.7651 2.1683 44.9450 0.0000 -9 5 2 27.4039 3.0688 -27.9448 0.0000 -8 5 2 0.5402 5.6964 -0.0151 0.0000 -7 5 2 11.7665 1.8301 12.9869 0.0000 -6 5 2 0.3792 3.2947 2.9970 0.0000 -5 5 2 11.0415 1.5196 12.8923 0.0000 -4 5 2 31.8729 0.9475 -32.2493 0.0000 -3 5 2 0.0000 2.6381 -2.1822 0.0000 -2 5 2 49.2223 0.9835 46.0313 0.0000 -1 5 2 29.6032 0.7931 27.8396 0.0000 0 5 2 28.9047 1.2572 29.6859 0.0000 1 5 2 10.7167 1.4119 -8.9837 0.0000 2 5 2 6.5895 1.6914 6.6002 0.0000 3 5 2 21.2721 0.8676 21.4294 0.0000 4 5 2 35.2515 1.2874 -34.1452 0.0000 5 5 2 8.4149 3.3159 8.2013 0.0000 6 5 2 29.7532 1.3588 27.7782 0.0000 7 5 2 21.4087 2.7157 23.2549 0.0000 8 5 2 16.9193 3.1375 14.4898 0.0000 -8 6 2 18.3745 2.8237 18.5910 0.0000 -7 6 2 26.5259 1.9065 26.4282 0.0000 -6 6 2 0.0000 3.4070 -1.6852 0.0000 -5 6 2 28.8179 1.0941 28.8389 0.0000 -4 6 2 21.8105 0.8862 21.6371 0.0000 -3 6 2 6.0653 2.4224 -5.4357 0.0000 -2 6 2 56.5245 0.7748 56.4722 0.0000 -1 6 2 12.4365 1.0786 13.5152 0.0000 0 6 2 20.8694 1.0663 21.3401 0.0000 1 6 2 58.6631 0.7754 58.4801 0.0000 2 6 2 13.8292 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