# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' akts in P2(1)/c synchrotron' _shelx_refln_list_code 3 _shelx_F_calc_maximum 177.54 _exptl_crystal_F_000 992.00 _reflns_d_resolution_high 0.9496 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 9.0520 _cell_length_b 24.1340 _cell_length_c 9.5330 _cell_angle_alpha 90.000 _cell_angle_beta 96.218 _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 4 0 0 37.5833 1.9049 32.7371 0.0000 5 0 0 122.4609 6.4977 -118.7168 0.0000 6 0 0 56.0614 2.1628 54.3410 0.0000 7 0 0 65.7668 2.9228 63.8640 0.0000 8 0 0 75.7305 3.6775 -74.2547 0.0000 2 1 0 27.5853 0.6601 -25.9991 0.0000 3 1 0 55.2530 1.2956 51.7726 0.0000 5 1 0 5.9451 0.4552 6.7679 0.0000 6 1 0 93.6743 2.4901 90.6074 0.0000 7 1 0 76.1611 2.4000 -74.3067 0.0000 8 1 0 25.8564 0.9183 -24.6989 0.0000 1 2 0 10.0153 0.3874 11.8368 0.0000 2 2 0 8.9719 0.4206 -7.8457 0.0000 3 2 0 68.6920 1.5597 -68.0019 0.0000 4 2 0 15.2991 0.5072 14.4466 0.0000 5 2 0 15.1805 0.4430 16.9207 0.0000 6 2 0 11.1541 0.3639 -11.6189 0.0000 7 2 0 31.2398 1.0599 -30.8835 0.0000 8 2 0 12.4653 0.4911 12.6424 0.0000 1 3 0 7.7109 0.8880 -3.7528 0.0000 3 3 0 4.7383 0.6227 5.9724 0.0000 4 3 0 34.2233 0.8341 -32.1495 0.0000 5 3 0 0.0000 1.2590 1.0634 0.0000 6 3 0 45.1293 1.1755 43.9965 0.0000 7 3 0 22.6015 0.7455 -22.4339 0.0000 8 3 0 7.8607 0.4500 -7.3773 0.0000 9 3 0 11.7328 1.0108 10.6078 0.0000 1 4 0 32.8926 0.6146 32.8759 0.0000 2 4 0 11.5774 0.8435 -9.5452 0.0000 3 4 0 36.1449 0.9145 -36.4315 0.0000 4 4 0 16.2613 0.4361 15.1931 0.0000 5 4 0 89.0292 2.4040 88.5800 0.0000 6 4 0 37.0603 0.9658 -36.2790 0.0000 7 4 0 36.8578 1.1323 -35.6470 0.0000 8 4 0 46.8702 1.5661 44.4291 0.0000 2 5 0 20.3987 0.5758 17.4415 0.0000 3 5 0 103.0181 3.4416 -102.0876 0.0000 4 5 0 127.5415 3.4326 124.1565 0.0000 5 5 0 14.1363 0.4561 -14.5425 0.0000 6 5 0 100.0079 2.6634 -99.7277 0.0000 7 5 0 66.1800 2.0194 65.7119 0.0000 8 5 0 34.0124 1.6153 33.1439 0.0000 9 5 0 75.2107 3.1409 -74.2783 0.0000 4 6 0 20.6867 0.6170 -20.0810 0.0000 5 6 0 117.1390 3.0228 -116.8413 0.0000 6 6 0 44.4880 1.1768 44.0513 0.0000 7 6 0 50.8564 1.5028 48.2102 0.0000 8 6 0 47.9298 1.6569 -47.7319 0.0000 9 6 0 2.1808 1.0727 2.5588 0.0000 1 7 0 72.6445 1.7400 -76.9447 0.0000 2 7 0 102.9980 3.4039 105.3552 0.0000 3 7 0 53.6064 1.1378 50.2839 0.0000 4 7 0 47.9427 1.0468 -46.7085 0.0000 5 7 0 36.9118 0.8124 36.8163 0.0000 6 7 0 62.4533 1.4747 63.3597 0.0000 7 7 0 18.8302 0.4922 -18.9156 0.0000 8 7 0 6.3772 0.4295 5.7196 0.0000 9 7 0 49.7857 2.1640 49.1783 0.0000 0 8 0 89.0159 2.8145 91.9169 0.0000 1 8 0 27.2979 0.4807 -26.7387 0.0000 2 8 0 6.9175 0.5043 7.0874 0.0000 3 8 0 78.7098 1.4699 75.5533 0.0000 4 8 0 8.1873 0.3285 -8.0616 0.0000 5 8 0 24.7312 0.6305 -23.3985 0.0000 6 8 0 19.1710 0.4788 18.4400 0.0000 7 8 0 32.6001 0.8119 32.1703 0.0000 8 8 0 15.2850 0.5375 15.9836 0.0000 1 9 0 85.5515 1.8199 -91.3512 0.0000 2 9 0 25.3341 1.2876 -21.1856 0.0000 3 9 0 45.9688 0.8948 44.7986 0.0000 4 9 0 131.5168 3.3685 -129.6122 0.0000 5 9 0 20.5242 0.5016 21.1280 0.0000 6 9 0 60.9892 1.4824 59.8874 0.0000 7 9 0 27.4860 0.7017 -26.7836 0.0000 8 9 0 5.2114 0.4927 -5.4145 0.0000 0 10 0 132.3780 4.1243 -139.8772 0.0000 1 10 0 30.8897 0.6180 32.0671 0.0000 2 10 0 83.8896 1.6300 83.5220 0.0000 3 10 0 111.0435 2.7065 -109.7727 0.0000 4 10 0 52.0927 1.1490 49.8504 0.0000 5 10 0 72.2773 1.5821 72.7533 0.0000 6 10 0 53.0341 1.3043 -51.7217 0.0000 7 10 0 55.1894 1.5006 -54.9990 0.0000 8 10 0 72.9519 2.3388 72.2368 0.0000 1 11 0 108.3836 2.4758 114.3231 0.0000 2 11 0 51.4637 0.9937 -53.9686 0.0000 3 11 0 104.2541 2.4335 -102.5457 0.0000 4 11 0 45.9811 0.9979 48.2369 0.0000 5 11 0 4.2842 0.4433 -4.7591 0.0000 6 11 0 97.2704 2.4082 -96.6074 0.0000 7 11 0 34.0165 1.0675 32.3191 0.0000 8 11 0 34.1497 1.2693 33.6199 0.0000 0 12 0 130.8348 4.2259 130.9453 0.0000 1 12 0 45.1894 0.9053 -42.4362 0.0000 2 12 0 33.5521 0.7383 -35.0933 0.0000 3 12 0 90.7319 1.9643 91.0006 0.0000 4 12 0 36.8040 0.7942 37.3795 0.0000 5 12 0 63.6110 1.5413 -63.4386 0.0000 6 12 0 34.2463 0.8292 34.1445 0.0000 7 12 0 27.4826 0.9194 27.7119 0.0000 8 12 0 34.1318 1.2533 -33.2474 0.0000 1 13 0 13.0516 0.3666 -12.1530 0.0000 2 13 0 20.7279 0.4703 21.1773 0.0000 3 13 0 0.0000 1.2028 -1.3303 0.0000 4 13 0 0.0000 1.1859 -0.2490 0.0000 5 13 0 27.2226 0.6692 -26.7558 0.0000 6 13 0 34.2233 0.8436 -33.9981 0.0000 7 13 0 26.8611 0.8591 -27.2539 0.0000 8 13 0 14.4655 0.6644 -15.5007 0.0000 0 14 0 89.8965 2.3551 92.3542 0.0000 1 14 0 39.0791 0.9059 -40.7276 0.0000 2 14 0 44.8717 0.9813 -45.0897 0.0000 3 14 0 45.1872 0.9708 46.2095 0.0000 4 14 0 31.0518 0.6838 -30.9485 0.0000 5 14 0 78.5028 1.9700 -77.5289 0.0000 6 14 0 31.0941 1.0420 -31.7741 0.0000 7 14 0 28.1983 0.9285 29.4317 0.0000 1 15 0 77.5954 2.0753 -81.6263 0.0000 2 15 0 47.6035 1.1582 48.4130 0.0000 3 15 0 37.3546 0.8187 38.6938 0.0000 4 15 0 78.2745 1.8699 -78.2867 0.0000 5 15 0 39.8947 0.9717 39.8923 0.0000 6 15 0 83.3856 2.7570 82.9831 0.0000 7 15 0 48.6741 1.7884 -47.4100 0.0000 0 16 0 112.6662 2.8780 -116.7529 0.0000 1 16 0 51.3916 1.3055 52.5642 0.0000 2 16 0 71.9405 1.5244 74.7822 0.0000 3 16 0 46.2970 1.0277 -48.8194 0.0000 4 16 0 3.6471 0.7577 -3.3407 0.0000 5 16 0 77.2656 1.8555 77.9181 0.0000 6 16 0 39.7945 1.2775 -41.4825 0.0000 7 16 0 28.2910 1.0490 -27.4392 0.0000 1 17 0 41.5190 0.9844 42.2805 0.0000 2 17 0 29.3235 0.6435 -29.5751 0.0000 3 17 0 18.3610 0.4994 -19.6022 0.0000 4 17 0 76.7644 1.8236 77.4325 0.0000 5 17 0 22.4000 0.6838 24.3333 0.0000 6 17 0 33.6272 1.1039 -33.2346 0.0000 7 17 0 26.1307 1.1667 26.2058 0.0000 0 18 0 9.4457 0.4272 -10.2005 0.0000 1 18 0 8.9220 0.4248 -9.5890 0.0000 2 18 0 18.6330 0.4943 -18.1969 0.0000 3 18 0 27.1570 0.6645 26.1260 0.0000 4 18 0 9.5924 0.3943 9.4428 0.0000 5 18 0 12.3076 0.5391 -11.9383 0.0000 6 18 0 0.0000 1.5943 1.6063 0.0000 1 19 0 7.4367 0.4746 7.3800 0.0000 2 19 0 16.4282 0.4406 -15.4879 0.0000 3 19 0 7.8765 0.4543 7.3031 0.0000 4 19 0 53.3328 1.5499 55.0604 0.0000 5 19 0 4.4379 0.9055 -2.7685 0.0000 6 19 0 23.0742 1.0432 -23.0272 0.0000 0 20 0 87.3715 2.5836 85.8640 0.0000 1 20 0 18.8814 0.5332 -18.4942 0.0000 2 20 0 50.3630 1.2087 -48.9391 0.0000 3 20 0 54.2262 1.4614 51.3169 0.0000 4 20 0 26.3383 0.7421 25.6097 0.0000 5 20 0 51.4853 1.8796 -50.6662 0.0000 1 21 0 69.7211 1.5469 -67.9292 0.0000 2 21 0 42.2186 1.1343 40.0742 0.0000 3 21 0 22.7024 0.7037 21.5189 0.0000 4 21 0 48.5487 1.5092 -46.1254 0.0000 5 21 0 0.4393 1.5559 0.4728 0.0000 0 22 0 23.7164 0.9699 -24.1890 0.0000 1 22 0 0.0000 1.4974 1.9082 0.0000 2 22 0 23.7535 0.6873 22.6289 0.0000 3 22 0 78.4934 2.1958 -77.1587 0.0000 4 22 0 22.8883 0.8387 -22.6340 0.0000 1 23 0 0.6337 1.3729 -1.2019 0.0000 2 23 0 37.8292 1.0522 -36.7256 0.0000 3 23 0 4.3925 1.1839 -2.0705 0.0000 4 23 0 1.7646 1.9971 -0.9499 0.0000 0 24 0 10.4699 0.6438 -9.2581 0.0000 1 24 0 11.4863 0.5351 11.1232 0.0000 2 24 0 16.2382 0.7555 -17.1436 0.0000 3 24 0 15.2605 1.0020 -14.2897 0.0000 -9 1 1 26.2575 1.0390 -25.3998 0.0000 -8 1 1 26.1892 1.2198 27.1928 0.0000 -7 1 1 10.3923 0.3851 -9.3584 0.0000 -6 1 1 55.1269 1.5982 -53.2854 0.0000 -5 1 1 64.1513 1.8166 59.8688 0.0000 -4 1 1 39.4920 0.9717 37.0398 0.0000 -2 1 1 66.0712 2.8242 59.1934 0.0000 -1 1 1 8.6403 0.7858 6.5286 0.0000 0 1 1 43.0730 1.1604 47.1131 0.0000 1 1 1 73.0844 2.6389 64.7149 0.0000 3 1 1 59.5562 1.4267 -57.5877 0.0000 4 1 1 84.0315 1.9017 -79.8891 0.0000 5 1 1 37.8531 1.0048 38.9657 0.0000 6 1 1 3.0018 0.7169 -3.0602 0.0000 7 1 1 39.2293 1.2145 -39.0292 0.0000 8 1 1 14.4049 0.7458 13.5835 0.0000 9 1 1 9.1659 1.1543 11.2313 0.0000 -9 2 1 62.7403 2.1129 61.1184 0.0000 -8 2 1 33.9578 1.2012 32.8836 0.0000 -7 2 1 107.5530 3.3809 -105.0036 0.0000 -6 2 1 6.6349 0.3600 6.6696 0.0000 -5 2 1 93.2248 2.6104 92.5107 0.0000 -3 2 1 13.2901 0.4072 -14.0818 0.0000 0 2 1 38.4763 1.0086 -39.9878 0.0000 2 2 1 9.0823 1.1245 -6.0770 0.0000 4 2 1 96.3514 2.1951 93.5241 0.0000 5 2 1 43.0788 1.1355 42.6500 0.0000 6 2 1 80.5965 2.0976 -79.5952 0.0000 7 2 1 2.1267 1.3530 -1.3279 0.0000 8 2 1 73.2149 3.5059 74.2915 0.0000 9 2 1 61.3406 4.3783 -61.6522 0.0000 -9 3 1 28.4966 1.1542 29.1966 0.0000 -8 3 1 98.4611 2.9764 -96.1297 0.0000 -7 3 1 10.8211 0.5386 -9.9138 0.0000 -6 3 1 95.7342 2.6525 94.7670 0.0000 -5 3 1 62.3663 1.6400 -61.9467 0.0000 -4 3 1 62.7782 1.6005 -61.4060 0.0000 -2 3 1 41.1314 1.1413 44.4805 0.0000 0 3 1 68.5183 3.3218 66.7929 0.0000 1 3 1 106.6638 4.9638 107.8914 0.0000 3 3 1 32.0138 0.7554 33.2436 0.0000 5 3 1 118.7746 3.0786 -118.5554 0.0000 6 3 1 13.2553 0.3806 -13.2958 0.0000 7 3 1 107.1519 3.1729 106.7120 0.0000 8 3 1 52.7849 2.4688 -50.7921 0.0000 9 3 1 54.5975 3.9628 -55.2025 0.0000 -9 4 1 15.1348 0.6409 -15.1639 0.0000 -8 4 1 32.0491 1.0535 -32.2293 0.0000 -7 4 1 56.3290 1.5327 53.7952 0.0000 -6 4 1 32.1480 0.7746 -29.8786 0.0000 -5 4 1 62.1925 1.4991 -61.3775 0.0000 -4 4 1 88.6861 1.8418 87.8055 0.0000 -3 4 1 30.9450 0.6414 29.8943 0.0000 -1 4 1 67.5005 1.6388 70.8863 0.0000 0 4 1 41.6828 0.9144 40.9937 0.0000 4 4 1 18.6930 0.5350 -20.2740 0.0000 5 4 1 83.7852 2.1767 -80.5995 0.0000 6 4 1 71.3832 1.8581 72.1555 0.0000 7 4 1 1.0654 1.3084 -0.6594 0.0000 8 4 1 41.5406 3.0705 -41.7339 0.0000 9 4 1 13.0477 1.1620 12.5160 0.0000 -9 5 1 4.8278 0.8222 4.3765 0.0000 -8 5 1 45.7639 1.4019 44.4678 0.0000 -7 5 1 13.8258 0.4375 -13.8766 0.0000 -6 5 1 12.7378 0.3027 -13.8498 0.0000 -5 5 1 17.8322 0.4114 17.3385 0.0000 -4 5 1 8.4201 0.5944 7.4498 0.0000 -3 5 1 17.1769 0.3749 -17.9362 0.0000 -2 5 1 80.9376 1.8445 -82.6838 0.0000 -1 5 1 0.6577 1.5241 3.7010 0.0000 0 5 1 79.7716 2.7959 -74.9701 0.0000 1 5 1 54.2399 1.4403 53.4147 0.0000 3 5 1 32.3311 0.7440 -31.9083 0.0000 4 5 1 13.1585 0.5600 12.9909 0.0000 5 5 1 22.6183 0.6018 23.0097 0.0000 6 5 1 4.7329 0.4994 4.7244 0.0000 7 5 1 0.0000 1.5165 -0.5646 0.0000 8 5 1 8.9939 0.9679 8.4425 0.0000 9 5 1 3.8526 0.8823 -3.9057 0.0000 -9 6 1 22.0348 0.7569 -22.4643 0.0000 -8 6 1 26.9749 0.7802 -26.9674 0.0000 -7 6 1 34.9951 0.8886 34.7615 0.0000 -6 6 1 27.9722 0.6198 -26.6625 0.0000 -5 6 1 50.2835 1.1908 -50.3515 0.0000 -4 6 1 35.2103 0.7491 34.4945 0.0000 -3 6 1 24.1755 0.5159 22.5684 0.0000 -1 6 1 19.8439 0.5365 19.8624 0.0000 0 6 1 59.5728 1.9945 58.2442 0.0000 2 6 1 122.9238 5.8009 118.1338 0.0000 3 6 1 92.7158 2.5451 84.3618 0.0000 4 6 1 22.4439 0.6396 -22.1918 0.0000 5 6 1 38.8937 1.0183 -38.7407 0.0000 6 6 1 32.4826 0.8698 33.2439 0.0000 7 6 1 1.6089 1.2995 -0.8539 0.0000 8 6 1 36.2108 2.3976 -36.0792 0.0000 9 6 1 42.3944 2.6714 42.1186 0.0000 -9 7 1 22.2757 0.9170 -21.1932 0.0000 -8 7 1 86.6553 2.6609 86.4696 0.0000 -7 7 1 8.5554 0.3478 8.8699 0.0000 -6 7 1 69.3709 1.4959 -69.6509 0.0000 -5 7 1 59.3517 1.3036 59.1679 0.0000 -4 7 1 7.4424 0.9452 9.9472 0.0000 -3 7 1 116.0482 3.1706 -117.8116 0.0000 -2 7 1 18.6899 0.3633 19.8619 0.0000 -1 7 1 98.2787 2.5762 105.7607 0.0000 0 7 1 55.2052 2.6645 -56.5718 0.0000 1 7 1 57.9680 1.4575 -56.2825 0.0000 2 7 1 104.0379 3.3288 105.2456 0.0000 3 7 1 37.6325 0.8746 -37.8695 0.0000 4 7 1 108.6816 2.8665 -107.0599 0.0000 5 7 1 98.6684 2.5220 100.0055 0.0000 6 7 1 4.8329 0.4925 -5.1175 0.0000 7 7 1 57.3682 1.7000 -57.8041 0.0000 8 7 1 54.3048 2.3753 53.6704 0.0000 -9 8 1 55.7602 2.4322 55.6177 0.0000 -8 8 1 34.0311 1.0244 33.7228 0.0000 -7 8 1 110.1537 2.7786 -107.3220 0.0000 -6 8 1 26.8301 0.6684 26.8129 0.0000 -5 8 1 84.9575 1.8354 84.8911 0.0000 -4 8 1 96.2634 2.2824 -99.7580 0.0000 -3 8 1 38.0664 0.7443 -40.0305 0.0000 -1 8 1 93.2425 2.2665 -94.7614 0.0000 0 8 1 103.4513 3.4183 -109.4358 0.0000 2 8 1 95.4556 1.9752 -91.5549 0.0000 3 8 1 71.4917 1.5195 -73.5101 0.0000 4 8 1 12.7221 0.4434 15.2141 0.0000 5 8 1 45.1153 1.2268 45.2527 0.0000 6 8 1 75.9089 2.2490 -75.6868 0.0000 7 8 1 33.5729 1.0253 33.8819 0.0000 8 8 1 81.0111 2.4959 80.2647 0.0000 -8 9 1 37.7346 1.0961 -38.3889 0.0000 -7 9 1 15.5724 0.4224 15.5488 0.0000 -6 9 1 67.7200 1.6632 68.2355 0.0000 -5 9 1 54.8256 1.2092 -55.1623 0.0000 -4 9 1 40.1013 0.8990 -41.2468 0.0000 -3 9 1 83.0228 1.6515 86.7609 0.0000 -2 9 1 21.5236 0.6612 -20.0643 0.0000 -1 9 1 89.2348 1.6740 -91.5123 0.0000 0 9 1 26.9406 0.6372 28.9463 0.0000 1 9 1 65.5673 1.9285 63.3116 0.0000 2 9 1 114.9630 2.9531 -112.0794 0.0000 3 9 1 35.6945 0.9287 31.9044 0.0000 4 9 1 181.1104 9.0522 177.4456 0.0000 5 9 1 81.4435 1.9194 -80.8674 0.0000 6 9 1 31.8099 0.8502 -31.3391 0.0000 7 9 1 65.6357 1.7697 63.9301 0.0000 8 9 1 8.0888 0.5180 -7.2774 0.0000 -8 10 1 13.4645 0.4492 13.6421 0.0000 -7 10 1 23.8087 0.6224 24.9871 0.0000 -6 10 1 3.6896 0.4728 -4.3202 0.0000 -5 10 1 33.2277 0.7433 -34.2909 0.0000 -4 10 1 34.9696 0.7757 34.9315 0.0000 -3 10 1 29.3075 0.6628 29.2544 0.0000 -2 10 1 44.9023 0.7550 -44.7601 0.0000 -1 10 1 40.2009 0.7356 38.3396 0.0000 0 10 1 23.3281 0.7041 24.6658 0.0000 1 10 1 68.4174 1.7553 -63.7196 0.0000 2 10 1 5.7424 0.6884 -1.5984 0.0000 3 10 1 24.8121 0.5972 25.3552 0.0000 4 10 1 94.7503 2.0412 -92.7200 0.0000 5 10 1 31.5494 0.6916 -30.9441 0.0000 6 10 1 6.4208 0.4126 6.8622 0.0000 7 10 1 4.5462 0.7279 4.9460 0.0000 8 10 1 0.7022 1.4484 0.7943 0.0000 -8 11 1 41.5707 1.5388 -42.4172 0.0000 -7 11 1 5.8831 0.5320 -5.8317 0.0000 -6 11 1 0.9798 1.2289 0.9695 0.0000 -5 11 1 25.8811 0.5795 -25.5800 0.0000 -4 11 1 1.0678 1.1489 1.9801 0.0000 -3 11 1 62.9947 1.4829 62.9932 0.0000 -2 11 1 35.7602 0.6068 35.1647 0.0000 -1 11 1 82.8390 1.4286 -83.5735 0.0000 0 11 1 26.6603 0.8206 28.1309 0.0000 1 11 1 3.8543 1.7490 0.4446 0.0000 2 11 1 53.2941 1.2211 -51.3910 0.0000 3 11 1 22.2530 0.4908 23.6885 0.0000 4 11 1 75.0554 1.5894 73.4850 0.0000 5 11 1 28.6388 0.6424 -28.6555 0.0000 6 11 1 1.2481 1.1956 0.6441 0.0000 7 11 1 18.1981 0.6454 16.7553 0.0000 8 11 1 1.2866 1.3259 -0.9435 0.0000 -8 12 1 27.5025 1.0305 -27.2596 0.0000 -7 12 1 63.2072 1.8335 62.8724 0.0000 -6 12 1 22.8501 0.5786 23.0206 0.0000 -5 12 1 27.7418 0.6969 -27.9261 0.0000 -4 12 1 111.9889 2.4187 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