# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' tmed in P 31' _shelx_refln_list_code 3 _shelx_F_calc_maximum 210.57 _exptl_crystal_F_000 588.00 _reflns_d_resolution_high 0.8213 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' _cell_length_a 7.9300 _cell_length_b 7.9300 _cell_length_c 20.2100 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 0 1 0 97.9108 0.2314 -20.2131 99.2092 -1 2 0 3.2971 0.5703 -0.0980 2.8469 0 2 0 21.1681 0.2430 -3.3897 19.5460 -2 3 0 60.5616 0.2925 53.3240 31.2431 -1 3 0 64.4737 0.2954 63.3429 -18.2465 0 3 0 74.9711 0.4444 -37.1643 -67.2762 -3 4 0 20.6650 0.2655 2.5766 -13.0564 -2 4 0 2.0005 1.5298 -0.1007 -2.3997 -1 4 0 67.1687 0.3666 -47.3036 47.5683 0 4 0 50.7876 0.5580 50.4707 3.4972 -4 5 0 26.3514 0.3707 23.9240 10.0486 -3 5 0 27.9957 0.3986 -16.9170 -22.6790 -2 5 0 33.7231 0.4295 -0.5642 32.9505 -1 5 0 37.4868 0.4467 -22.0706 31.1027 0 5 0 54.3562 0.5746 53.3008 -0.5062 -5 6 0 25.9746 0.3639 -3.7476 22.7158 -4 6 0 41.5410 0.5115 -25.2813 33.4213 -3 6 0 46.0813 0.5017 46.9437 -3.0441 -2 6 0 28.4651 0.4266 20.4234 -18.4254 -1 6 0 62.9566 0.5240 -35.6067 -51.5817 0 6 0 31.6497 0.3987 -16.2154 27.5565 -6 7 0 13.4896 0.3362 2.7140 -12.2383 -5 7 0 16.8098 0.3088 2.1090 15.1837 -4 7 0 33.2829 0.4552 -16.9402 -28.4885 -3 7 0 9.4906 0.3385 -4.0837 4.8329 -2 7 0 11.9616 0.3602 -7.4295 8.3898 -1 7 0 37.2654 0.5092 35.4618 -10.2031 0 7 0 13.1031 0.2681 -11.9692 -4.0209 -7 8 0 23.6413 0.3810 -6.7262 21.9948 -6 8 0 36.7277 0.5400 38.0438 8.5281 -5 8 0 13.1387 0.3220 -2.9530 -12.0003 -4 8 0 24.3078 0.4014 -13.0407 -19.9623 -3 8 0 35.5592 0.4920 -15.5013 32.0466 -2 8 0 13.8857 0.3067 11.4986 4.0858 -1 8 0 22.8357 0.3500 19.5288 9.1950 0 8 0 22.5432 0.2688 -16.3987 -15.5914 -7 9 0 20.1343 0.2950 -13.3510 -15.5330 -6 9 0 26.4602 0.3948 -17.1416 21.0500 -5 9 0 22.9656 0.3537 2.6385 21.9207 -4 9 0 38.7913 0.4785 39.5748 0.7369 -3 9 0 27.8750 0.3793 -7.6791 -27.6075 -2 9 0 19.4577 0.3050 -15.8583 -12.8202 -1 1 1 109.7301 3.8106 -41.8284 -106.7518 0 1 1 91.7152 0.2422 -36.2370 88.1047 1 1 1 5.7200 0.3891 -7.2052 1.1627 -3 2 1 49.8783 0.4382 -32.7612 35.2567 -2 2 1 48.6937 1.5526 -24.6073 43.5024 -1 2 1 101.6243 0.3135 104.9919 -20.7257 0 2 1 23.2307 0.3792 -1.4903 19.1208 1 2 1 88.4962 0.4221 -34.5980 -84.3658 2 2 1 84.8456 0.5111 -40.6685 72.6513 -5 3 1 27.6341 0.5012 -16.5179 20.4503 -4 3 1 49.7759 0.5436 41.9060 -23.4997 -3 3 1 18.9042 0.4397 17.1801 -6.0459 -2 3 1 64.2315 0.4208 -3.0995 -69.1899 -1 3 1 43.1213 0.4360 -30.3215 28.0865 0 3 1 17.1876 0.4314 -14.6034 6.9580 1 3 1 63.1671 0.5211 63.0498 5.9346 2 3 1 41.6331 0.6257 -15.1186 -38.0201 3 3 1 31.2220 0.5756 -21.8824 -19.5198 -7 4 1 48.9963 0.7614 -29.0313 -39.3897 -6 4 1 55.8409 0.7242 -36.4126 42.6598 -5 4 1 27.7869 0.5417 -2.5943 28.5972 -4 4 1 67.3736 2.9138 67.2698 -6.1742 -3 4 1 40.5775 0.5346 -19.8690 -34.5472 -2 4 1 35.5367 0.4864 -32.8028 -11.7613 -1 4 1 42.7134 0.5314 -32.1979 31.1485 0 4 1 32.2197 0.5712 27.6912 -10.0954 1 4 1 10.2115 0.3718 7.0648 5.3519 2 4 1 30.4743 0.6365 -4.5479 -28.0060 3 4 1 13.4510 0.4619 5.2931 4.8042 4 4 1 15.1890 0.4405 -11.7431 -8.0584 -9 5 1 14.7040 0.3923 -3.2406 12.4977 -8 5 1 22.8755 0.5060 -10.3653 21.4677 -7 5 1 37.7792 0.7791 36.0623 -5.5037 -6 5 1 29.2906 0.5037 -20.8580 -18.2698 -5 5 1 42.7754 0.5011 -16.1812 -37.8584 -4 5 1 43.7104 0.6675 -30.8399 29.4453 -3 5 1 22.7346 0.5298 7.9845 19.0615 -2 5 1 55.5673 0.5755 54.5928 -17.4276 -1 5 1 89.4358 0.6154 -45.4653 -77.2734 0 5 1 43.2612 0.7021 -36.4400 -20.4271 1 5 1 49.6963 0.7495 -21.1776 45.2486 2 5 1 45.3609 0.8221 45.5640 7.3731 3 5 1 14.5885 0.4242 6.0919 -11.5776 4 5 1 33.6008 0.6827 -19.8357 -29.6179 -9 6 1 19.3781 0.4332 -9.9888 16.3927 -8 6 1 10.3414 0.4612 -1.9266 -8.8913 -7 6 1 8.9959 0.5543 3.1874 6.8029 -6 6 1 22.1525 0.8881 -19.5751 -8.4588 -5 6 1 21.0137 0.4131 19.3351 -7.8949 -4 6 1 21.4699 0.4825 -20.2177 -3.0078 -3 6 1 29.2741 0.6000 5.2317 -27.6025 -2 6 1 44.5381 0.7381 -30.3350 32.0960 -1 6 1 20.0127 0.3724 11.5109 -15.1689 0 6 1 24.4721 0.5052 22.8788 5.7275 1 6 1 34.4854 0.6632 -15.2165 -31.2813 2 6 1 15.4532 0.4124 -7.7351 13.4439 3 6 1 26.8169 0.5540 -17.7140 20.8107 -9 7 1 24.1219 0.4796 -11.4476 -23.3876 -8 7 1 23.3627 0.5063 -20.0099 -10.3619 -7 7 1 42.0580 1.2591 -18.4351 38.0194 -6 7 1 18.2788 0.4370 19.0161 3.7224 -5 7 1 21.1698 0.5128 18.7062 8.0115 -4 7 1 44.8036 0.7587 -25.7517 -36.3755 -3 7 1 17.0179 0.4399 -5.8820 14.9774 -2 7 1 18.8226 0.4288 -8.2788 15.8598 -1 7 1 22.6652 0.4677 22.5759 -3.3200 0 7 1 21.9214 0.4062 -17.7029 10.7142 1 7 1 15.9978 0.4540 0.6538 -14.1119 2 7 1 18.1927 0.3793 -4.7687 18.2244 -8 8 1 21.4261 0.6215 22.6239 -2.4609 -7 8 1 25.5734 0.6060 -9.3083 -24.8560 -6 8 1 13.9642 0.4345 -11.5598 -3.0309 -5 8 1 38.1101 0.7840 -22.4428 31.8049 -4 8 1 39.7257 0.7833 39.3747 3.9961 -3 8 1 31.2359 0.6293 20.5452 -24.0139 -2 8 1 46.9300 0.7625 -28.6999 -36.7584 -1 8 1 26.9628 0.6182 -15.1775 23.8292 0 8 1 13.5238 0.4242 -7.0496 11.5113 -7 9 1 12.5446 0.3610 0.7371 -12.0364 -6 9 1 7.1707 0.5933 -2.4386 6.6634 -5 9 1 12.2801 0.4241 -10.2709 -5.2825 -4 9 1 4.8510 1.0803 0.6759 -1.2098 -3 9 1 15.8410 0.4107 -12.2786 9.4687 -2 9 1 20.4520 0.4509 20.9045 0.2859 -1 1 2 75.1219 1.8047 77.9223 6.3374 0 1 2 91.1897 0.2613 96.9865 -3.8526 1 1 2 3.7801 0.8193 -0.2993 2.6071 -3 2 2 23.6528 0.5308 7.6045 22.0338 -2 2 2 65.3330 1.8278 -21.1287 -63.6415 -1 2 2 30.1736 0.3385 -24.5154 -17.8364 0 2 2 37.5588 0.3249 9.4130 33.2587 1 2 2 25.2101 0.3247 9.4005 -24.2206 2 2 2 30.6529 0.5558 28.2791 13.4383 -5 3 2 74.5359 0.6224 -43.7597 59.7018 -4 3 2 53.0635 0.5474 54.0685 2.6265 -3 3 2 38.5439 1.1015 35.6142 -14.4538 -2 3 2 127.4632 0.4128 -75.5764 -112.1698 -1 3 2 52.6845 0.4227 -21.1346 43.8405 0 3 2 18.9862 0.3577 -14.6119 7.1633 1 3 2 43.0615 0.5246 43.3424 1.0343 2 3 2 27.5847 0.5035 -22.7269 -0.0719 3 3 2 32.8295 0.5984 25.7016 -17.3125 -7 4 2 19.7952 0.4112 16.6534 -1.5004 -6 4 2 30.2064 0.5847 28.2701 -10.0200 -5 4 2 100.0266 0.6345 -59.4133 -78.8536 -4 4 2 33.6991 0.4388 -31.4075 6.2536 -3 4 2 70.9488 0.5289 -40.7780 64.3378 -2 4 2 90.7842 0.5014 90.3981 -0.7858 -1 4 2 44.8083 0.5249 17.8179 -38.4049 0 4 2 72.1366 0.5610 -39.8880 -63.0878 1 4 2 61.6751 0.6359 -29.1189 51.6182 2 4 2 34.1250 0.7369 15.7222 28.1513 3 4 2 54.6140 0.7840 53.5762 -2.4772 4 4 2 39.1866 0.7975 -16.2330 -36.0363 -9 5 2 7.4764 0.5087 -0.6824 6.9325 -8 5 2 14.4526 0.4352 -9.6010 6.7349 -7 5 2 10.1430 0.5123 7.8003 0.2142 -6 5 2 22.5769 0.4454 -11.3365 17.9968 -5 5 2 45.3693 0.4863 20.5634 -38.1221 -4 5 2 26.9672 0.5287 10.6318 21.0036 -3 5 2 15.3138 0.4734 4.2672 -15.5172 -2 5 2 32.2089 0.6003 2.4283 31.7177 -1 5 2 39.5285 0.6391 -35.2475 15.1292 0 5 2 52.5271 0.6932 54.1119 2.7983 1 5 2 15.7284 0.4577 1.7013 -15.1503 2 5 2 22.6885 0.4978 -11.3164 -19.7290 3 5 2 39.8301 0.7964 -22.8137 34.1301 4 5 2 13.8015 0.4327 13.9241 5.6276 -9 6 2 17.7810 0.3831 14.4831 -10.3551 -8 6 2 36.6197 0.7601 -16.7857 -33.6638 -7 6 2 23.0826 0.5397 -17.2929 15.7363 -6 6 2 24.1402 0.3920 -13.1308 19.4501 -5 6 2 41.8558 0.7353 41.9794 -5.3475 -4 6 2 33.3508 0.5944 -18.9066 -27.2771 -3 6 2 16.2381 0.3823 -10.1075 -12.1033 -2 6 2 46.5940 0.7196 -18.1834 42.6033 -1 6 2 24.7829 0.4742 11.3451 -21.1735 0 6 2 10.6544 0.5318 2.6899 10.3797 1 6 2 22.6383 0.5453 -9.0580 -20.4076 2 6 2 17.8469 0.3931 13.6158 7.7690 3 6 2 9.9327 0.4315 -8.7629 0.1937 -9 7 2 17.8324 0.3766 -7.5586 16.7999 -8 7 2 28.4993 0.5943 30.2320 -0.0221 -7 7 2 20.3174 0.3548 16.2823 -11.7189 -6 7 2 38.5083 0.7812 -23.6956 -31.2297 -5 7 2 43.7637 0.7706 -19.7323 42.3949 -4 7 2 10.5029 0.5329 0.4590 8.4210 -3 7 2 49.6645 0.7861 49.0476 6.6176 -2 7 2 44.0488 0.7965 -15.8292 -42.5497 -1 7 2 12.5638 0.4601 -10.3792 1.2275 0 7 2 34.0375 0.6629 -14.9345 29.8814 1 7 2 27.5764 0.6135 27.9602 0.7691 2 7 2 12.2215 0.3632 10.0705 -5.0482 -8 8 2 10.9455 0.2722 9.3332 0.8659 -7 8 2 11.7737 0.4883 -7.6289 -7.7205 -6 8 2 12.3608 0.4193 8.8343 -7.8595 -5 8 2 13.1880 0.4316 -12.0599 5.8418 -4 8 2 18.9758 0.4018 1.0121 -18.6466 -3 8 2 22.9729 0.5271 -15.3949 17.6396 -2 8 2 9.8556 0.4827 6.1370 -5.6240 -1 8 2 22.0511 0.5001 21.1117 6.1922 0 8 2 27.3373 0.5504 -13.3972 -24.3148 -7 9 2 13.5383 0.3425 14.3627 4.6400 -6 9 2 24.4771 0.5654 24.4456 -3.9871 -5 9 2 30.7121 0.5632 -19.2550 -26.1482 -4 9 2 14.8426 0.4195 -12.8817 8.2511 -3 9 2 20.8583 0.4320 -6.5568 20.1868 -2 9 2 19.6453 0.4658 20.9998 0.5963 0 0 3 173.2475 0.2338 209.9640 5.8506 -1 1 3 87.5592 0.4365 -9.0858 -90.9584 0 1 3 65.7382 0.2815 -0.4553 67.6581 1 1 3 29.4062 0.3698 24.5506 16.9682 -3 2 3 64.5726 0.4504 65.3470 0.1441 -2 2 3 68.3254 0.4640 -38.4859 -58.7767 -1 2 3 21.4455 0.3950 -4.5740 -19.9414 0 2 3 29.7856 0.4255 -25.8413 12.4224 1 2 3 30.2050 0.4533 26.9559 -15.3230 2 2 3 19.0855 0.4848 -12.3643 13.4967 -5 3 3 30.9887 0.6426 -12.4376 -27.1289 -4 3 3 58.6025 0.5416 -40.5876 -40.9955 -3 3 3 100.9004 1.8965 -49.0556 89.1770 -2 3 3 107.9630 0.4261 97.1179 52.2549 -1 3 3 102.0901 0.4178 102.6032 -23.5220 0 3 3 55.1673 0.4758 -23.2043 -49.3248 1 3 3 33.0109 0.5209 -14.4141 28.5577 2 3 3 20.6777 0.3537 -1.2931 19.4085 3 3 3 56.6196 0.7184 56.7991 -1.3863 -7 4 3 11.8393 0.4797 5.3178 -9.1128 -6 4 3 43.7465 0.7366 23.9021 33.8503 -5 4 3 35.6054 0.6946 -0.6941 -35.9760 -4 4 3 38.2290 0.8618 37.0792 -2.1887 -3 4 3 26.7786 0.5341 -26.4560 -3.7272 -2 4 3 31.6928 0.5370 22.9243 -24.0794 -1 4 3 39.1966 0.5221 -19.3479 35.0558 0 4 3 27.6666 0.4738 25.1091 -10.3525 1 4 3 21.6606 0.4524 19.5542 -6.0795 2 4 3 53.9755 0.7152 -32.6060 -39.4322 3 4 3 22.0580 0.5077 -18.2371 10.5152 4 4 3 21.9419 0.4655 -8.7589 20.0152 -9 5 3 33.1133 0.6580 35.9069 -3.2076 -8 5 3 26.1931 0.5512 -10.1219 -25.4676 -7 5 3 24.2120 0.5879 -10.4249 -21.0280 -6 5 3 53.5474 0.7792 -39.4389 35.1608 -5 5 3 44.3662 0.4859 41.7272 -8.2289 -4 5 3 27.8681 0.5520 27.0712 -1.1760 -3 5 3 49.4650 0.5946 -31.9281 -41.3135 -2 5 3 34.7729 0.5975 -3.3207 33.9567 -1 5 3 35.1881 0.6526 -32.0018 11.4246 0 5 3 50.2385 0.6828 46.2088 -13.1143 1 5 3 18.1053 0.4458 -10.9319 -10.4105 2 5 3 24.2958 0.5131 2.6459 -21.1701 3 5 3 18.0441 0.4127 1.1406 18.2897 4 5 3 18.2796 0.4057 2.7175 -17.0535 -9 6 3 22.7303 0.5448 -10.4234 21.3899 -8 6 3 13.6629 0.4506 6.8201 9.8184 -7 6 3 40.3282 0.8027 39.7596 7.7941 -6 6 3 46.0181 0.5373 -30.2155 -35.4538 -5 6 3 18.3361 0.3992 -14.5739 6.3402 -4 6 3 51.6933 0.7308 -25.9643 44.0993 -3 6 3 54.3979 0.7153 55.6380 0.0790 -2 6 3 13.2354 0.3940 0.4989 -4.0511 -1 6 3 51.1845 0.7610 -15.7778 -48.7175 0 6 3 27.9891 0.6746 -16.0876 22.7408 1 6 3 13.6744 0.4274 6.2211 8.7050 2 6 3 38.8784 0.7322 38.6346 -1.5583 3 6 3 27.8162 0.5099 -17.7263 -22.2092 -9 7 3 17.5961 0.3762 -15.5978 8.8403 -8 7 3 16.9391 0.4194 16.5724 1.9798 -7 7 3 4.7290 0.5952 -2.5100 -1.3969 -6 7 3 13.7607 0.4428 -2.4933 -13.2257 -5 7 3 16.7194 0.4184 10.4333 12.7957 -4 7 3 30.8460 0.6507 -10.5724 -30.6619 -3 7 3 10.9722 0.5275 -6.0977 9.1943 -2 7 3 16.1221 0.4690 -14.8980 4.5337 -1 7 3 35.8972 0.6544 34.4292 -9.1329 0 7 3 15.4928 0.4240 -6.2927 -13.0074 1 7 3 22.8876 0.4777 -10.9620 -19.3029 2 7 3 27.2735 0.4936 -16.1945 23.3464 -8 8 3 21.2070 0.4666 -15.2276 15.1688 -7 8 3 23.1022 0.5035 -6.2915 22.7238 -6 8 3 32.1137 0.6232 33.8688 3.9876 -5 8 3 18.5368 0.4289 -3.3200 -19.0666 -4 8 3 20.7427 0.4470 -14.4687 -13.2176 -3 8 3 37.7882 0.7772 -20.7812 32.4487 -2 8 3 16.4044 0.4447 12.8658 10.3114 -1 8 3 21.1561 0.4341 20.1329 3.4143 0 8 3 21.1162 0.4798 -15.1520 -16.7009 -7 9 3 20.5432 0.4142 -14.1154 -16.8252 -6 9 3 24.1759 0.4606 -10.3169 23.5139 -5 9 3 16.8948 0.4058 -0.8619 16.5668 -4 9 3 36.0422 0.6663 35.6989 -2.0006 -3 9 3 24.4774 0.5687 -7.4570 -24.3975 -2 9 3 15.4838 0.3450 -11.7297 -10.2006 -1 1 4 81.7675 0.6593 -15.5518 -84.9187 0 1 4 47.8160 0.3154 -4.0605 48.5638 1 1 4 4.5374 0.5060 -5.6393 -2.6908 -3 2 4 25.6744 0.5078 -22.0102 15.2382 -2 2 4 104.3390 0.4347 -32.7549 102.3899 -1 2 4 169.6260 0.3625 174.6762 19.8209 0 2 4 68.8654 0.3846 -23.6085 -65.4286 1 2 4 41.6568 0.4604 -25.2276 -36.2730 2 2 4 53.7886 0.5444 -26.6186 49.9143 -5 3 4 25.9562 0.5290 -19.0714 16.0676 -4 3 4 31.4723 0.5444 8.9993 -29.6300 -3 3 4 1.0441 1.5961 -0.1366 0.5050 -2 3 4 108.6949 0.4386 -52.1015 -98.0860 -1 3 4 45.6435 0.4503 -18.4855 35.9188 0 3 4 9.2726 0.3237 -8.9683 1.2405 1 3 4 36.1125 0.5803 34.8621 9.5947 2 3 4 49.9291 0.6478 -18.9471 -45.6054 3 3 4 32.0907 0.5951 -21.6510 -22.7449 -7 4 4 42.4003 0.7773 -23.1099 -35.3830 -6 4 4 41.3833 0.7404 -21.7319 33.8443 -5 4 4 20.3596 0.3964 5.4131 18.9378 -4 4 4 53.2728 0.4333 54.7404 6.6231 -3 4 4 54.5483 0.5372 -36.9033 -37.2928 -2 4 4 28.5017 0.5471 -9.0942 -25.8060 -1 4 4 39.2127 0.5396 -18.5270 34.4945 0 4 4 39.4499 0.5999 38.8811 -4.1716 1 4 4 13.8368 0.3668 11.0672 6.1591 2 4 4 28.8440 0.6330 -15.2765 -22.9070 3 4 4 18.1702 0.4449 8.3871 14.6845 4 4 4 7.4571 0.5543 -6.8070 -1.7804 -9 5 4 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