# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' VELS40m in P2(1)/n 24/3/99' _shelx_refln_list_code 3 _shelx_F_calc_maximum 304.76 _exptl_crystal_F_000 1800.00 _reflns_d_resolution_high 0.7442 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 10.7146 _cell_length_b 23.8939 _cell_length_c 16.8782 _cell_angle_alpha 90.000 _cell_angle_beta 91.846 _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 51.9772 0.9874 81.0373 0.0000 4 0 0 91.6860 2.1385 -80.1681 0.0000 6 0 0 13.6891 1.4501 10.9751 0.0000 8 0 0 0.0000 3.3693 -6.1113 0.0000 10 0 0 38.2037 2.0415 -34.0273 0.0000 12 0 0 14.6696 3.4529 -10.5630 0.0000 14 0 0 12.7154 4.0643 -3.7599 0.0000 1 1 0 114.8152 1.5518 -119.0240 0.0000 2 1 0 170.2876 2.0993 164.1707 0.0000 3 1 0 11.8233 0.6294 14.5199 0.0000 4 1 0 96.6769 1.3561 -86.7489 0.0000 5 1 0 9.0813 0.9496 -6.9096 0.0000 6 1 0 23.2437 0.9355 -24.2489 0.0000 7 1 0 9.7941 1.2914 20.4703 0.0000 8 1 0 28.3644 0.9439 -24.1089 0.0000 9 1 0 12.6549 1.3649 -5.7022 0.0000 10 1 0 11.8511 2.0537 -9.0481 0.0000 11 1 0 17.4187 1.9592 17.7837 0.0000 12 1 0 11.7014 3.8999 -12.4518 0.0000 13 1 0 6.9140 4.3708 3.7751 0.0000 14 1 0 0.0000 4.6746 -1.4503 0.0000 0 2 0 80.8808 13.1124 46.3415 0.0000 1 2 0 68.9906 0.9618 -68.7840 0.0000 2 2 0 7.1304 1.4827 24.7015 0.0000 3 2 0 65.0308 0.9528 76.7752 0.0000 4 2 0 26.5262 0.7947 24.0203 0.0000 5 2 0 42.9172 0.7600 -44.3258 0.0000 6 2 0 102.9824 1.6337 -89.3444 0.0000 7 2 0 31.8252 0.8883 28.7069 0.0000 8 2 0 42.5605 0.9802 34.8853 0.0000 9 2 0 49.1775 1.0688 51.0108 0.0000 10 2 0 21.7275 1.1189 -19.9193 0.0000 11 2 0 14.6509 1.6943 12.3234 0.0000 12 2 0 0.0000 4.1367 0.7406 0.0000 13 2 0 7.1200 4.1533 4.2863 0.0000 14 2 0 6.5166 4.9787 -3.3793 0.0000 1 3 0 68.4122 0.9622 -77.7590 0.0000 2 3 0 158.7296 2.1432 -136.5029 0.0000 3 3 0 38.0349 0.6638 43.7852 0.0000 4 3 0 15.5570 0.6820 -24.4202 0.0000 5 3 0 38.7360 0.8153 38.6909 0.0000 6 3 0 28.9205 0.8106 -28.2047 0.0000 7 3 0 38.6934 0.9066 -42.1008 0.0000 8 3 0 47.1712 1.0141 -38.5651 0.0000 9 3 0 17.1335 1.1366 -18.2576 0.0000 10 3 0 0.0000 3.5825 7.1024 0.0000 11 3 0 6.1831 3.6748 -3.4742 0.0000 12 3 0 18.6284 1.7017 -19.5405 0.0000 13 3 0 7.6781 4.0640 -9.2883 0.0000 14 3 0 2.1243 4.7421 1.4111 0.0000 0 4 0 58.4152 1.1884 2.4136 0.0000 1 4 0 48.7721 0.7364 37.2116 0.0000 2 4 0 250.5135 3.3575 -190.2227 0.0000 3 4 0 18.5380 0.6788 27.2029 0.0000 4 4 0 26.5195 0.6945 -32.4087 0.0000 5 4 0 36.5847 0.7227 -33.3022 0.0000 6 4 0 21.0286 0.8601 -19.0515 0.0000 7 4 0 46.9348 0.9705 49.1743 0.0000 8 4 0 0.0000 3.1150 -5.3333 0.0000 9 4 0 6.7275 2.4726 -13.3816 0.0000 10 4 0 21.2026 1.3478 26.2439 0.0000 11 4 0 2.7455 5.3539 -0.6171 0.0000 12 4 0 11.0013 2.2941 8.1359 0.0000 13 4 0 0.0000 4.4331 -2.8229 0.0000 14 4 0 5.9133 5.7901 1.9116 0.0000 1 5 0 16.5682 0.5792 -27.8802 0.0000 2 5 0 6.4429 1.3668 10.4528 0.0000 3 5 0 141.9182 1.9354 148.8818 0.0000 4 5 0 64.4609 0.9751 54.6842 0.0000 5 5 0 7.2362 1.5587 -8.4227 0.0000 6 5 0 44.2451 1.3776 44.6943 0.0000 7 5 0 5.8449 2.2480 4.5155 0.0000 8 5 0 33.5435 0.9396 -34.5971 0.0000 9 5 0 25.6191 1.2162 26.7408 0.0000 10 5 0 20.8816 1.4040 19.9782 0.0000 11 5 0 11.9848 2.0572 -9.4704 0.0000 12 5 0 6.2509 3.5099 2.3724 0.0000 13 5 0 7.7018 4.1963 -4.6000 0.0000 14 5 0 13.5053 2.9706 7.3015 0.0000 0 6 0 4.4898 2.2387 -31.9478 0.0000 1 6 0 110.4235 1.5189 -115.2976 0.0000 2 6 0 69.7939 1.0136 78.2139 0.0000 3 6 0 3.9945 2.8423 7.4961 0.0000 4 6 0 25.3474 0.6448 16.5967 0.0000 5 6 0 25.4279 0.6942 -26.3745 0.0000 6 6 0 13.7988 0.9355 18.5135 0.0000 7 6 0 20.2030 0.9242 -16.4197 0.0000 8 6 0 12.4957 1.5079 -17.4888 0.0000 9 6 0 17.6163 1.4281 -16.4812 0.0000 10 6 0 6.8990 4.9533 -5.5025 0.0000 11 6 0 12.4596 1.9488 -10.9942 0.0000 12 6 0 11.7826 2.2690 -7.5495 0.0000 13 6 0 7.0187 3.7079 1.5594 0.0000 14 6 0 6.9556 4.6621 2.7824 0.0000 1 7 0 71.9802 1.0447 48.1659 0.0000 2 7 0 169.0789 2.5465 141.9402 0.0000 3 7 0 96.8655 1.5398 -71.2476 0.0000 4 7 0 33.9502 0.6907 -32.4999 0.0000 5 7 0 8.8505 1.1072 10.2293 0.0000 6 7 0 53.6401 0.9128 53.1457 0.0000 7 7 0 15.2873 1.0633 -13.5913 0.0000 8 7 0 8.8116 2.6510 4.5417 0.0000 9 7 0 41.2908 1.6401 40.8987 0.0000 10 7 0 15.8560 1.6043 12.4702 0.0000 11 7 0 8.4381 2.6019 -6.8945 0.0000 12 7 0 6.8396 3.5645 1.5650 0.0000 13 7 0 10.2728 2.7399 8.2060 0.0000 0 8 0 9.4078 1.3207 -39.8965 0.0000 1 8 0 97.1475 1.3623 74.8412 0.0000 2 8 0 83.7627 1.3395 94.1726 0.0000 3 8 0 50.9698 0.8289 -33.6612 0.0000 4 8 0 11.6084 3.6167 -11.9963 0.0000 5 8 0 14.2199 0.8386 -12.7758 0.0000 6 8 0 45.2898 0.8468 47.5880 0.0000 7 8 0 1.9689 2.9390 2.4717 0.0000 8 8 0 11.5589 2.1122 -9.7140 0.0000 9 8 0 6.4327 4.7805 -1.2625 0.0000 10 8 0 12.4259 1.9705 -8.6255 0.0000 11 8 0 9.9919 2.3542 9.5246 0.0000 12 8 0 11.8253 2.5586 -11.3727 0.0000 13 8 0 3.4709 4.1882 3.4058 0.0000 1 9 0 76.0682 1.1090 53.8639 0.0000 2 9 0 98.6249 1.5514 -78.4918 0.0000 3 9 0 32.3228 0.6825 -32.4802 0.0000 4 9 0 55.7744 0.9079 50.6093 0.0000 5 9 0 5.8993 1.9467 0.7620 0.0000 6 9 0 22.6626 1.0086 -28.8244 0.0000 7 9 0 30.9729 2.0053 -26.4235 0.0000 8 9 0 7.7720 3.7348 -7.9424 0.0000 9 9 0 9.5652 2.0618 8.9155 0.0000 10 9 0 4.5425 3.7799 2.7582 0.0000 11 9 0 10.4799 2.3950 -10.1732 0.0000 12 9 0 6.3218 3.6335 -5.9566 0.0000 13 9 0 7.7738 4.2464 9.3553 0.0000 0 10 0 49.5536 1.3017 -63.0301 0.0000 1 10 0 139.5983 1.9159 112.8158 0.0000 2 10 0 87.3363 1.4060 -71.2913 0.0000 3 10 0 43.2182 0.9200 39.1264 0.0000 4 10 0 30.9950 0.7495 -29.0140 0.0000 5 10 0 0.0000 2.5738 -6.1373 0.0000 6 10 0 65.2056 1.0472 66.3800 0.0000 7 10 0 15.9056 1.4150 -10.9183 0.0000 8 10 0 18.0998 1.3846 -26.8396 0.0000 9 10 0 36.6489 1.2284 37.7779 0.0000 10 10 0 7.1349 3.7648 7.6093 0.0000 11 10 0 11.1430 2.4109 5.0436 0.0000 12 10 0 4.2993 4.1766 -2.1111 0.0000 13 10 0 7.2796 4.6718 1.3912 0.0000 1 11 0 44.6107 0.7984 34.0350 0.0000 2 11 0 23.5302 0.8306 -24.2058 0.0000 3 11 0 33.8257 0.7304 36.9244 0.0000 4 11 0 92.6009 1.3431 -84.4979 0.0000 5 11 0 6.6204 1.8353 7.7637 0.0000 6 11 0 4.7297 3.5375 -2.3124 0.0000 7 11 0 28.4995 1.1564 -35.0122 0.0000 8 11 0 0.0000 3.3495 -1.1291 0.0000 9 11 0 5.3444 3.5809 4.8102 0.0000 10 11 0 11.0756 2.1600 -10.9448 0.0000 11 11 0 15.8424 1.7563 -13.8170 0.0000 12 11 0 7.8140 4.2509 8.5188 0.0000 13 11 0 3.5996 5.7173 0.1554 0.0000 0 12 0 77.5318 1.8181 -87.3784 0.0000 1 12 0 37.4692 0.8683 30.7751 0.0000 2 12 0 1.8730 4.4600 12.9449 0.0000 3 12 0 25.4977 0.7251 -13.8649 0.0000 4 12 0 1.3093 2.5408 -0.2177 0.0000 5 12 0 28.7136 0.8450 31.5641 0.0000 6 12 0 0.0000 3.0819 -4.6059 0.0000 7 12 0 59.0748 1.6768 -46.3486 0.0000 8 12 0 5.4610 3.4267 -10.8272 0.0000 9 12 0 8.2319 3.5779 8.2709 0.0000 10 12 0 0.0000 4.0247 1.3515 0.0000 11 12 0 3.9737 4.6499 4.2313 0.0000 12 12 0 7.4346 4.8683 6.0881 0.0000 13 12 0 7.3138 3.7272 -3.4572 0.0000 1 13 0 76.9936 1.3206 64.0341 0.0000 2 13 0 97.7455 1.5735 -85.7792 0.0000 3 13 0 26.9708 0.9943 -20.9320 0.0000 4 13 0 58.9897 1.0801 56.1068 0.0000 5 13 0 28.2393 1.1333 23.2346 0.0000 6 13 0 0.0000 3.2350 8.6891 0.0000 7 13 0 4.6414 3.4753 7.5367 0.0000 8 13 0 14.9952 2.0216 15.5310 0.0000 9 13 0 4.4302 5.8716 9.7708 0.0000 10 13 0 9.0226 2.5138 -5.0319 0.0000 11 13 0 4.9100 4.0352 2.9216 0.0000 12 13 0 10.7016 4.4037 9.9135 0.0000 13 13 0 0.0000 4.3042 0.2224 0.0000 0 14 0 18.2616 1.3126 12.0992 0.0000 1 14 0 67.9470 1.3607 54.1279 0.0000 2 14 0 9.4985 2.2187 0.9279 0.0000 3 14 0 36.5373 1.0620 -24.6607 0.0000 4 14 0 38.4320 0.8243 35.6640 0.0000 5 14 0 0.0000 3.2468 -2.8291 0.0000 6 14 0 13.0947 1.6057 -11.4490 0.0000 7 14 0 43.6264 1.2512 -38.7053 0.0000 8 14 0 2.8701 3.9790 2.5037 0.0000 9 14 0 16.3838 1.6654 -16.9145 0.0000 10 14 0 0.1583 4.5714 0.0043 0.0000 11 14 0 6.1262 4.6286 1.4621 0.0000 12 14 0 0.0000 5.1409 -2.0498 0.0000 1 15 0 34.3826 1.3858 -27.2353 0.0000 2 15 0 28.4902 0.9293 22.6586 0.0000 3 15 0 14.4598 1.1361 -13.2621 0.0000 4 15 0 34.8445 0.8322 33.5896 0.0000 5 15 0 38.4277 1.1552 -33.1242 0.0000 6 15 0 52.6441 1.2997 44.0662 0.0000 7 15 0 26.2373 2.1805 27.0818 0.0000 8 15 0 28.4892 1.6534 24.5952 0.0000 9 15 0 10.9058 2.3985 -10.4070 0.0000 10 15 0 9.1067 2.7102 -2.8561 0.0000 11 15 0 1.5123 4.0107 -6.2329 0.0000 12 15 0 6.4172 4.3612 2.6237 0.0000 0 16 0 84.4230 2.7359 71.4679 0.0000 1 16 0 1.1656 3.0505 -2.8635 0.0000 2 16 0 33.2848 1.3761 -27.6732 0.0000 3 16 0 18.9350 1.0879 -12.6105 0.0000 4 16 0 4.3117 3.9504 11.6602 0.0000 5 16 0 0.0000 3.3318 -7.3575 0.0000 6 16 0 0.0000 3.4616 3.9269 0.0000 7 16 0 2.3490 3.5988 -1.0334 0.0000 8 16 0 9.0243 2.5232 8.7854 0.0000 9 16 0 3.1893 3.8039 2.1303 0.0000 10 16 0 5.5393 4.0090 -6.7438 0.0000 11 16 0 0.0000 4.3870 -4.3728 0.0000 12 16 0 3.6713 4.5895 -3.6767 0.0000 1 17 0 33.2427 1.2902 -34.2375 0.0000 2 17 0 75.2615 1.8076 66.7107 0.0000 3 17 0 6.7246 2.3474 -4.1227 0.0000 4 17 0 19.4614 1.5747 -25.9935 0.0000 5 17 0 8.9928 1.9906 -4.6930 0.0000 6 17 0 13.1975 1.6938 -12.7850 0.0000 7 17 0 16.5842 1.5043 -16.7379 0.0000 8 17 0 18.1913 1.6104 14.9033 0.0000 9 17 0 7.1100 3.8390 -8.3989 0.0000 10 17 0 11.0620 2.5984 -5.5000 0.0000 11 17 0 10.8460 2.6897 8.2452 0.0000 12 17 0 5.2674 4.6916 -6.1233 0.0000 0 18 0 0.0000 3.9128 7.8234 0.0000 1 18 0 8.8785 2.3468 -0.5916 0.0000 2 18 0 23.9220 1.4041 23.2736 0.0000 3 18 0 21.8791 1.6758 20.2849 0.0000 4 18 0 59.6674 1.6164 53.4039 0.0000 5 18 0 20.9489 1.3873 17.8285 0.0000 6 18 0 30.6598 1.2336 -28.1368 0.0000 7 18 0 16.6761 1.6647 16.4036 0.0000 8 18 0 12.0384 2.5764 6.4034 0.0000 9 18 0 7.5234 3.1256 1.8036 0.0000 10 18 0 4.7187 3.9616 -3.1824 0.0000 11 18 0 9.9455 2.9599 7.4998 0.0000 1 19 0 43.9575 2.0259 -37.8436 0.0000 2 19 0 7.5250 3.0586 -3.8338 0.0000 3 19 0 18.4533 1.6638 18.3250 0.0000 4 19 0 3.3595 4.5469 -4.7990 0.0000 5 19 0 21.7962 1.3913 17.0317 0.0000 6 19 0 14.1146 1.8464 -10.7262 0.0000 7 19 0 22.2571 1.7131 16.0637 0.0000 8 19 0 22.4475 1.5566 -17.4127 0.0000 9 19 0 10.3172 2.5313 -9.9123 0.0000 10 19 0 3.4306 5.1901 -2.1588 0.0000 11 19 0 6.5965 4.1470 8.6062 0.0000 0 20 0 52.9427 2.1642 46.7995 0.0000 1 20 0 30.6258 1.4117 -28.1059 0.0000 3 20 0 4.1825 6.0196 -2.0919 0.0000 4 20 0 2.2069 5.9777 -3.0198 0.0000 5 20 0 3.1463 3.9878 -3.3662 0.0000 6 20 0 0.0000 3.6848 -5.1789 0.0000 7 20 0 22.1534 1.5196 21.9512 0.0000 8 20 0 9.2421 2.7867 -9.3759 0.0000 9 20 0 4.1353 4.7105 -1.9368 0.0000 10 20 0 7.8718 3.6878 1.2656 0.0000 11 20 0 8.8283 4.0429 5.1383 0.0000 1 21 0 7.0553 4.6313 8.3975 0.0000 2 21 0 30.3662 2.4123 24.8547 0.0000 3 21 0 24.4142 1.6009 25.0284 0.0000 4 21 0 5.0791 4.8357 7.1885 0.0000 5 21 0 11.6347 2.4656 6.1044 0.0000 6 21 0 24.8905 1.6888 25.1421 0.0000 7 21 0 2.1016 3.9515 -0.1899 0.0000 8 21 0 18.1552 1.9014 -15.2933 0.0000 9 21 0 0.0000 3.9674 0.7614 0.0000 10 21 0 7.6624 6.8936 3.1189 0.0000 0 22 0 32.2708 2.0887 -26.5129 0.0000 1 22 0 44.1287 2.1560 -41.1377 0.0000 2 22 0 11.2336 2.3342 -14.3808 0.0000 3 22 0 6.1300 3.7191 -2.7291 0.0000 4 22 0 14.2569 1.9772 -14.3998 0.0000 5 22 0 0.0000 4.0208 -4.0629 0.0000 6 22 0 0.0000 4.0074 3.6732 0.0000 7 22 0 12.4996 2.4871 -13.0575 0.0000 8 22 0 9.1411 6.6418 12.3688 0.0000 9 22 0 4.1752 6.7710 -5.8302 0.0000 10 22 0 10.5601 3.5759 -2.9128 0.0000 1 23 0 17.3757 1.8023 19.7660 0.0000 2 23 0 4.4806 6.1776 10.9123 0.0000 3 23 0 16.8262 1.9186 -9.2706 0.0000 4 23 0 7.7002 4.0946 6.9297 0.0000 5 23 0 0.0000 4.1217 3.1182 0.0000 6 23 0 18.0493 2.0725 14.0140 0.0000 7 23 0 3.3596 4.2909 2.6781 0.0000 8 23 0 0.0000 5.3120 3.1622 0.0000 9 23 0 9.6122 3.6461 -4.9645 0.0000 0 24 0 6.5066 5.0144 2.7161 0.0000 1 24 0 0.0000 4.5469 -3.7141 0.0000 2 24 0 0.0000 4.4128 3.9048 0.0000 3 24 0 14.1960 2.2066 -10.8438 0.0000 4 24 0 9.1369 3.0443 0.3637 0.0000 5 24 0 5.9224 5.2432 -6.5167 0.0000 6 24 0 0.0000 4.2275 5.5480 0.0000 7 24 0 9.9980 3.3028 5.3817 0.0000 8 24 0 3.6983 4.5865 -3.6455 0.0000 9 24 0 9.9206 4.9942 -5.0388 0.0000 1 25 0 4.8033 4.1145 -6.8792 0.0000 2 25 0 1.7135 3.9477 4.7874 0.0000 3 25 0 6.7644 3.8259 -7.6091 0.0000 4 25 0 6.6994 4.0990 -9.5201 0.0000 5 25 0 6.6279 5.0255 -9.2188 0.0000 6 25 0 4.4977 4.5659 1.6040 0.0000 7 25 0 4.5161 4.4635 -5.7265 0.0000 8 25 0 8.4725 4.0248 -5.3678 0.0000 0 26 0 8.8349 4.2216 1.9319 0.0000 1 26 0 9.9007 3.4080 4.4802 0.0000 2 26 0 18.6734 1.9204 15.6604 0.0000 3 26 0 6.4187 4.4139 5.0839 0.0000 4 26 0 8.3311 3.7558 -2.9987 0.0000 5 26 0 0.0000 4.4934 5.7280 0.0000 6 26 0 9.0531 4.3686 5.3359 0.0000 7 26 0 0.0000 4.9188 2.2512 0.0000 8 26 0 12.6906 4.2092 -5.3065 0.0000 1 27 0 0.0000 4.9696 0.8777 0.0000 2 27 0 0.0000 4.2516 4.9286 0.0000 3 27 0 13.6674 2.4924 8.6476 0.0000 4 27 0 14.6467 3.4582 -10.9067 0.0000 5 27 0 3.3741 4.6224 5.3093 0.0000 6 27 0 7.9336 4.1887 -1.9093 0.0000 7 27 0 9.0292 4.0252 -10.9221 0.0000 0 28 0 16.5031 3.4044 -17.8685 0.0000 1 28 0 8.1374 4.7582 7.0497 0.0000 2 28 0 1.7137 4.3880 -2.6690 0.0000 3 28 0 12.6986 2.8595 -10.1288 0.0000 4 28 0 12.1408 5.3794 -8.2520 0.0000 5 28 0 13.2043 3.8988 12.0857 0.0000 6 28 0 12.8978 2.9412 1.1074 0.0000 1 29 0 13.6228 8.2165 15.5685 0.0000 2 29 0 12.7289 2.6695 -9.5905 0.0000 3 29 0 0.0000 5.3981 5.1677 0.0000 4 29 0 0.0000 5.4265 4.3708 0.0000 5 29 0 12.9622 2.8897 2.9899 0.0000 0 30 0 10.9322 4.6694 -0.3809 0.0000 1 30 0 15.1796 4.1854 12.0989 0.0000 2 30 0 8.2443 4.2284 -5.8063 0.0000 3 30 0 8.2943 3.9533 -3.0486 0.0000 4 30 0 13.5817 5.7657 -10.4073 0.0000 1 31 0 5.6952 6.5720 -2.6181 0.0000 2 31 0 6.8960 4.8570 -3.1446 0.0000 3 31 0 9.7032 3.9699 0.3798 0.0000 -13 0 1 10.3791 4.6365 -9.6622 0.0000 -11 0 1 7.6539 3.5609 14.6243 0.0000 -9 0 1 32.1913 2.5958 -35.5443 0.0000 -7 0 1 9.2270 2.5735 9.5397 0.0000 -5 0 1 49.6012 1.3293 -40.0974 0.0000 -3 0 1 51.3398 1.2546 50.4343 0.0000 -1 0 1 159.1851 3.3585 -178.9800 0.0000 1 0 1 73.3989 2.1887 106.2104 0.0000 3 0 1 13.7967 0.9859 -8.3023 0.0000 5 0 1 26.6926 0.8241 24.5210 0.0000 7 0 1 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