# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_miss _shelx_title ' glyabs in P 21/n added' _shelx_refln_list_code 3 _shelx_F_calc_maximum 117.57 _exptl_crystal_F_000 120.30 _reflns_d_resolution_high 0.7465 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 4.9340 _cell_length_b 9.9550 _cell_length_c 10.8540 _cell_angle_alpha 90.000 _cell_angle_beta 97.440 _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 68.1998 1.7076 -72.3745 0.0000 4 0 0 54.1609 1.1233 -51.4622 0.0000 6 0 0 9.4164 1.6314 8.4625 0.0000 1 1 0 38.7486 1.7047 -41.8577 0.0000 3 1 0 8.8809 1.4220 -10.1096 0.0000 4 1 0 6.0004 2.4576 4.7822 0.0000 5 1 0 33.7544 0.9443 31.0507 0.0000 6 1 0 14.4906 1.2351 13.7018 0.0000 0 2 0 48.0012 2.1242 49.9167 0.0000 1 2 0 29.4745 1.2454 -30.2092 0.0000 2 2 0 39.4814 1.1949 -41.0754 0.0000 3 2 0 65.3102 1.3559 72.2143 0.0000 4 2 0 20.6758 1.0840 20.1418 0.0000 5 2 0 18.5494 1.0856 -18.1885 0.0000 6 2 0 0.0000 3.0994 -1.1758 0.0000 1 3 0 39.8214 1.3091 39.2895 0.0000 2 3 0 7.0488 1.7632 8.5589 0.0000 3 3 0 31.6879 1.0135 -31.9362 0.0000 4 3 0 7.9705 2.1531 -7.0770 0.0000 5 3 0 5.2539 2.9207 6.1949 0.0000 6 3 0 6.5936 2.3398 7.3795 0.0000 0 4 0 22.7252 1.0583 -23.0322 0.0000 1 4 0 81.1356 1.8847 -81.1149 0.0000 2 4 0 22.2248 1.0533 -22.7368 0.0000 3 4 0 3.7866 3.1247 5.5614 0.0000 4 4 0 0.0000 3.3877 -1.1912 0.0000 5 4 0 0.0000 3.2511 2.4418 0.0000 6 4 0 12.3131 1.4494 -11.4160 0.0000 1 5 0 46.4632 1.2511 -47.5303 0.0000 2 5 0 8.4643 1.7563 -7.4559 0.0000 3 5 0 8.8434 1.7801 10.3017 0.0000 4 5 0 20.1546 1.2339 21.3193 0.0000 5 5 0 21.1195 1.0544 21.1392 0.0000 6 5 0 3.6656 3.1899 -4.9691 0.0000 0 6 0 79.5728 1.6166 76.3504 0.0000 1 6 0 45.8302 1.2228 45.6813 0.0000 2 6 0 2.8636 3.3998 8.0498 0.0000 3 6 0 27.5457 1.0614 28.0691 0.0000 4 6 0 14.1662 1.2202 -14.8334 0.0000 5 6 0 17.9465 1.0636 -17.1655 0.0000 1 7 0 25.9227 1.2094 25.8271 0.0000 2 7 0 77.5908 1.4107 -77.4898 0.0000 3 7 0 8.4514 2.0565 -12.0649 0.0000 4 7 0 18.9393 1.0876 18.4717 0.0000 5 7 0 11.1298 1.4446 11.5360 0.0000 0 8 0 50.5767 1.2545 -47.0242 0.0000 1 8 0 23.8970 1.3212 22.2663 0.0000 2 8 0 11.3499 1.8042 -11.5976 0.0000 3 8 0 15.8497 1.2787 16.2415 0.0000 4 8 0 30.1176 0.9680 29.2837 0.0000 5 8 0 15.6387 1.1768 -15.8063 0.0000 1 9 0 31.1714 1.2245 28.9381 0.0000 2 9 0 16.0214 1.3957 -15.4745 0.0000 3 9 0 16.9031 1.2368 -17.6972 0.0000 4 9 0 28.3125 1.0179 26.9789 0.0000 0 10 0 28.6560 1.2557 29.5021 0.0000 1 10 0 37.7117 1.1386 -34.9778 0.0000 2 10 0 0.0000 3.5740 -5.7220 0.0000 3 10 0 6.8367 2.4948 9.7435 0.0000 4 10 0 17.8999 1.0920 17.4610 0.0000 1 11 0 0.0000 3.7548 -3.1475 0.0000 2 11 0 8.1960 2.2048 -7.9234 0.0000 3 11 0 11.1925 1.7582 12.7745 0.0000 1 12 0 30.3059 1.1510 -27.4823 0.0000 2 12 0 7.2485 2.4158 6.0720 0.0000 -5 0 1 7.9913 1.7977 -8.1781 0.0000 -3 0 1 68.1482 1.3755 66.1575 0.0000 -1 0 1 25.7571 1.2919 -25.3840 0.0000 1 0 1 55.5051 2.0926 61.1903 0.0000 3 0 1 29.9990 0.9680 -28.5364 0.0000 5 0 1 14.0476 1.2403 -12.8001 0.0000 -6 1 1 5.9663 2.2182 5.4913 0.0000 -5 1 1 0.0000 3.0561 -1.2499 0.0000 -4 1 1 5.0524 2.9030 7.3647 0.0000 -3 1 1 14.6920 1.0928 -15.6291 0.0000 -2 1 1 12.6235 1.0748 12.7552 0.0000 -1 1 1 0.0000 2.1653 -2.8268 0.0000 0 1 1 26.7843 1.7877 -27.4777 0.0000 1 1 1 24.9671 1.1720 -26.0445 0.0000 2 1 1 26.2099 0.9655 28.1380 0.0000 3 1 1 14.7431 1.0705 15.2934 0.0000 4 1 1 36.6658 0.9917 33.8983 0.0000 5 1 1 11.1202 1.4673 10.8715 0.0000 6 1 1 12.7117 1.2913 -11.1568 0.0000 -6 2 1 0.0000 3.1909 3.9794 0.0000 -5 2 1 22.2374 1.0080 -21.4114 0.0000 -4 2 1 17.6351 1.1682 16.5488 0.0000 -3 2 1 32.1064 1.0182 -32.1994 0.0000 -2 2 1 29.9537 1.0520 -35.0626 0.0000 -1 2 1 15.1470 0.9662 14.7651 0.0000 0 2 1 53.4128 2.1166 55.9233 0.0000 1 2 1 42.1470 1.4843 41.1739 0.0000 2 2 1 6.5605 1.6920 6.2947 0.0000 3 2 1 34.5283 1.0139 -34.1786 0.0000 4 2 1 31.5266 0.9801 -30.2247 0.0000 5 2 1 9.9365 1.5396 -10.3885 0.0000 6 2 1 3.8034 3.0757 3.9026 0.0000 -6 3 1 8.8067 1.7860 7.1149 0.0000 -5 3 1 16.6554 1.1887 -17.5076 0.0000 -4 3 1 28.6062 1.0322 28.8982 0.0000 -3 3 1 11.0236 1.4163 12.8440 0.0000 -2 3 1 12.1402 1.1294 12.5426 0.0000 -1 3 1 18.3901 0.9682 18.8595 0.0000 0 3 1 29.1108 1.2774 -26.7726 0.0000 1 3 1 45.0381 1.3831 -43.8737 0.0000 2 3 1 21.0647 1.0501 -21.6037 0.0000 3 3 1 24.2604 1.0265 -22.8580 0.0000 4 3 1 2.4044 3.3315 6.9645 0.0000 5 3 1 9.3720 1.7680 10.0349 0.0000 -6 4 1 12.5646 1.4452 11.9123 0.0000 -5 4 1 7.0618 2.1117 -7.3568 0.0000 -4 4 1 0.0000 3.3252 0.3982 0.0000 -3 4 1 0.0000 3.1161 3.4360 0.0000 -2 4 1 76.8870 1.5773 -85.0916 0.0000 -1 4 1 42.5106 1.2254 43.7687 0.0000 0 4 1 19.0345 1.1578 -16.8167 0.0000 1 4 1 30.5903 1.1307 -30.4795 0.0000 2 4 1 4.2933 2.8036 5.8423 0.0000 3 4 1 53.8485 1.1666 53.8757 0.0000 4 4 1 5.1131 3.4380 -6.1090 0.0000 5 4 1 0.0000 3.2699 -0.8400 0.0000 6 4 1 0.0000 3.2923 -3.3981 0.0000 -6 5 1 0.0000 3.2469 -2.0807 0.0000 -5 5 1 16.0904 1.1296 -14.7168 0.0000 -4 5 1 11.5122 1.7278 -12.2610 0.0000 -3 5 1 14.5057 1.3042 17.0515 0.0000 -2 5 1 18.9373 1.1194 -21.7410 0.0000 -1 5 1 15.4676 1.1050 15.5950 0.0000 0 5 1 37.6243 1.2208 37.1873 0.0000 1 5 1 19.1505 1.1133 -19.1372 0.0000 2 5 1 12.1441 1.3980 13.9405 0.0000 3 5 1 4.2314 3.2656 -5.7387 0.0000 4 5 1 0.0000 3.7625 -1.4246 0.0000 5 5 1 6.2488 2.4547 -8.5916 0.0000 -5 6 1 0.0000 3.2081 5.0220 0.0000 -4 6 1 16.9920 1.2060 -19.2504 0.0000 -3 6 1 15.9626 1.2983 -14.7979 0.0000 -2 6 1 33.7316 1.0563 35.1711 0.0000 -1 6 1 21.3204 1.1140 23.7048 0.0000 0 6 1 0.0000 3.4043 -3.0767 0.0000 1 6 1 48.5079 1.2475 -49.6078 0.0000 2 6 1 3.6138 3.1700 -3.5227 0.0000 3 6 1 18.5557 1.1993 -18.5837 0.0000 4 6 1 8.1405 1.9332 6.2820 0.0000 5 6 1 0.0000 3.2395 -4.1727 0.0000 -5 7 1 2.4423 3.1066 0.7973 0.0000 -4 7 1 14.1418 1.3163 14.2509 0.0000 -3 7 1 2.0931 3.3363 2.4007 0.0000 -2 7 1 11.6930 1.5798 11.5677 0.0000 -1 7 1 38.6552 1.1306 -36.4282 0.0000 0 7 1 42.7867 1.2102 -40.5216 0.0000 1 7 1 10.1808 1.9412 -10.4685 0.0000 2 7 1 9.1184 1.9811 8.5024 0.0000 3 7 1 16.8034 1.2142 -16.1941 0.0000 4 7 1 9.0020 1.8267 9.0461 0.0000 5 7 1 11.8464 1.4599 12.5123 0.0000 -5 8 1 7.2959 2.1359 -7.8911 0.0000 -4 8 1 9.9471 1.6901 -10.3470 0.0000 -3 8 1 0.0000 3.3784 -0.4901 0.0000 -2 8 1 19.7764 1.2608 -18.6992 0.0000 -1 8 1 13.4053 1.6976 -13.7078 0.0000 0 8 1 34.5338 1.2286 -30.4918 0.0000 1 8 1 34.2191 1.1650 32.7354 0.0000 2 8 1 41.4416 1.0981 43.8306 0.0000 3 8 1 11.8451 1.5749 13.5513 0.0000 4 8 1 14.4173 1.2870 -15.3814 0.0000 5 8 1 0.0000 3.2617 -0.1661 0.0000 -4 9 1 19.7488 1.0761 -19.5697 0.0000 -3 9 1 9.7015 1.7972 11.3797 0.0000 -2 9 1 6.5311 2.8787 6.1230 0.0000 -1 9 1 43.1037 1.1812 39.6715 0.0000 0 9 1 12.0850 1.9747 9.5838 0.0000 1 9 1 22.9525 1.2805 -21.4822 0.0000 2 9 1 11.3200 1.7576 -11.4583 0.0000 3 9 1 28.9266 1.0056 -29.8677 0.0000 4 9 1 15.2839 1.2635 -15.9507 0.0000 -4 10 1 0.0000 3.3010 4.6311 0.0000 -3 10 1 36.5882 1.0132 37.0926 0.0000 -2 10 1 17.6407 1.3295 -17.6184 0.0000 -1 10 1 52.8612 1.2180 -50.4224 0.0000 0 10 1 0.0000 3.8619 -1.7549 0.0000 1 10 1 24.2448 1.2357 -24.2887 0.0000 2 10 1 8.9428 2.0070 10.1295 0.0000 3 10 1 12.6325 1.4715 13.3109 0.0000 4 10 1 0.0000 3.1923 -4.0948 0.0000 -3 11 1 1.9012 3.4553 0.7927 0.0000 -2 11 1 4.1779 3.4845 6.0627 0.0000 -1 11 1 25.6514 1.2516 -25.0621 0.0000 0 11 1 22.5190 1.3039 22.9480 0.0000 1 11 1 23.5207 1.1993 20.8148 0.0000 2 11 1 2.0648 3.4700 -7.0871 0.0000 3 11 1 4.7112 3.6485 8.9460 0.0000 -2 12 1 0.0000 3.5102 0.3024 0.0000 -1 12 1 0.0000 3.7942 -4.2521 0.0000 1 12 1 0.0000 3.6436 1.8969 0.0000 2 12 1 14.3138 1.4331 -14.6704 0.0000 0 13 1 7.0498 3.0064 -8.6235 0.0000 -6 0 2 2.7283 3.0533 -1.9420 0.0000 -4 0 2 53.9780 1.1138 -52.6492 0.0000 -2 0 2 15.5684 0.9307 -17.9070 0.0000 0 0 2 20.9537 1.2429 22.2066 0.0000 2 0 2 27.0016 0.9817 29.2152 0.0000 4 0 2 45.5319 1.0549 -46.9681 0.0000 6 0 2 16.1342 1.1557 14.5385 0.0000 -6 1 2 15.5218 1.1218 -13.4906 0.0000 -5 1 2 17.5053 1.0723 15.9719 0.0000 -4 1 2 33.0072 1.0147 -32.9247 0.0000 -1 1 2 51.6189 1.7787 -54.4742 0.0000 0 1 2 28.5656 1.3935 28.1965 0.0000 1 1 2 31.4250 1.1795 32.4606 0.0000 2 1 2 42.8444 1.1670 -47.1651 0.0000 3 1 2 4.1452 2.9250 -6.1325 0.0000 4 1 2 22.5508 1.0815 22.3930 0.0000 5 1 2 24.3373 0.9932 22.9332 0.0000 6 1 2 17.3291 1.0571 14.6584 0.0000 -6 2 2 19.6139 1.0762 -17.7291 0.0000 -5 2 2 26.5543 0.9807 24.5416 0.0000 -4 2 2 27.6087 1.0201 28.6897 0.0000 -3 2 2 18.0938 0.9788 20.2180 0.0000 -1 2 2 87.9698 2.4043 -81.8640 0.0000 0 2 2 7.0429 1.2324 7.8323 0.0000 1 2 2 45.9632 1.4308 46.2985 0.0000 2 2 2 6.5616 1.6639 5.9418 0.0000 3 2 2 9.1686 1.4309 8.4945 0.0000 4 2 2 0.0000 3.2993 -7.1112 0.0000 5 2 2 31.2765 0.9480 -29.4821 0.0000 6 2 2 10.8073 1.5036 8.9816 0.0000 -6 3 2 6.4146 2.1962 4.7868 0.0000 -5 3 2 4.7848 3.0909 6.0072 0.0000 -4 3 2 16.8232 1.2169 17.1988 0.0000 -3 3 2 32.9859 0.9754 -36.2237 0.0000 -2 3 2 12.8252 1.0501 -13.6934 0.0000 -1 3 2 53.8636 1.4612 -51.9521 0.0000 0 3 2 15.8966 0.9492 17.0350 0.0000 1 3 2 65.9378 1.7217 64.2824 0.0000 2 3 2 0.0000 2.9495 4.2871 0.0000 3 3 2 31.2939 1.0368 -31.9846 0.0000 4 3 2 10.5710 1.6668 10.3855 0.0000 5 3 2 9.9098 1.7103 11.0591 0.0000 6 3 2 0.0000 3.2016 2.8328 0.0000 -6 4 2 21.7268 1.0294 -20.3136 0.0000 -5 4 2 21.0653 1.0163 -19.6008 0.0000 -4 4 2 25.8324 1.0477 26.5673 0.0000 -3 4 2 4.9185 2.6834 -4.8617 0.0000 -2 4 2 37.0534 1.0304 -39.0782 0.0000 -1 4 2 59.1294 1.4244 58.5324 0.0000 0 4 2 27.9825 1.0146 27.4246 0.0000 1 4 2 35.1438 1.1468 34.2510 0.0000 2 4 2 2.8567 3.1277 3.5202 0.0000 3 4 2 3.6859 3.3181 -5.2136 0.0000 4 4 2 48.0433 1.0954 -46.6338 0.0000 5 4 2 23.7084 1.0321 21.7867 0.0000 6 4 2 22.1260 1.0650 20.7309 0.0000 -6 5 2 8.4102 1.8418 7.2933 0.0000 -5 5 2 0.0000 3.2206 1.5089 0.0000 -4 5 2 27.2451 1.0140 25.5402 0.0000 -3 5 2 60.0501 1.2052 66.4860 0.0000 -2 5 2 0.0000 2.9902 2.5222 0.0000 -1 5 2 20.5529 0.9857 -22.0071 0.0000 0 5 2 18.6650 1.2107 19.1044 0.0000 1 5 2 8.9811 1.6734 -10.1444 0.0000 2 5 2 43.6455 1.1195 -42.8206 0.0000 3 5 2 21.6944 1.1218 21.5086 0.0000 4 5 2 14.8077 1.7215 16.7640 0.0000 5 5 2 3.8603 3.2893 5.4439 0.0000 -5 6 2 42.9335 1.0109 40.8579 0.0000 -4 6 2 0.0000 3.2563 -0.1404 0.0000 -3 6 2 48.8959 1.0995 -48.3467 0.0000 -2 6 2 56.4726 1.1973 -57.1706 0.0000 -1 6 2 3.0400 3.1152 0.9123 0.0000 0 6 2 70.0090 1.4932 67.9566 0.0000 1 6 2 21.7770 1.1581 21.4421 0.0000 2 6 2 0.0000 3.3824 -4.0464 0.0000 3 6 2 0.0000 3.3720 1.6837 0.0000 4 6 2 20.6830 1.0457 -20.2410 0.0000 5 6 2 2.5001 3.2124 -1.8437 0.0000 -5 7 2 12.9838 1.4834 -15.3232 0.0000 -4 7 2 0.0000 3.2430 -2.6358 0.0000 -3 7 2 3.0487 3.2998 0.8803 0.0000 -2 7 2 22.7002 1.1506 23.7316 0.0000 -1 7 2 15.8848 1.3183 -16.4519 0.0000 0 7 2 55.6975 1.2767 54.0280 0.0000 1 7 2 3.5651 3.5210 4.7834 0.0000 2 7 2 45.6615 1.1246 -47.4492 0.0000 3 7 2 12.4436 1.4621 -10.8938 0.0000 4 7 2 28.8988 0.9990 28.8668 0.0000 5 7 2 8.5900 1.9336 -8.3029 0.0000 -5 8 2 36.2929 1.0050 34.3953 0.0000 -4 8 2 20.2677 1.0872 18.6325 0.0000 -3 8 2 43.1617 1.0539 -45.6241 0.0000 -2 8 2 29.5024 1.1103 29.3587 0.0000 -1 8 2 25.5216 1.2148 24.2410 0.0000 0 8 2 60.8537 1.3072 -58.1693 0.0000 1 8 2 22.5609 1.2906 22.3638 0.0000 2 8 2 0.0000 3.5003 -1.9469 0.0000 3 8 2 0.0000 3.3427 -4.6893 0.0000 4 8 2 16.2433 1.1635 16.1130 0.0000 5 8 2 9.0380 1.8619 9.8777 0.0000 -4 9 2 26.8225 1.0439 25.6371 0.0000 -3 9 2 20.3250 1.1668 -20.8702 0.0000 -2 9 2 7.5947 2.5062 -9.7809 0.0000 -1 9 2 19.0028 1.4000 18.5485 0.0000 0 9 2 0.0000 3.9157 -1.8049 0.0000 1 9 2 20.1837 1.3075 18.0876 0.0000 2 9 2 14.9015 1.4246 -17.8983 0.0000 3 9 2 25.2641 1.0553 -25.3947 0.0000 4 9 2 8.6138 1.9735 11.3503 0.0000 -4 10 2 8.2652 2.0224 -7.5228 0.0000 -3 10 2 13.1392 1.4532 -12.4761 0.0000 -2 10 2 12.0963 1.6653 11.4420 0.0000 -1 10 2 16.9429 1.4843 16.2442 0.0000 0 10 2 24.5095 1.2411 -23.4322 0.0000 1 10 2 9.0660 2.3263 8.8451 0.0000 2 10 2 18.4977 1.2052 17.2471 0.0000 3 10 2 6.1201 2.7599 -8.5579 0.0000 4 10 2 11.8564 1.4783 12.9271 0.0000 -3 11 2 0.0000 3.4886 -0.5822 0.0000 -2 11 2 18.0276 1.3151 -16.7525 0.0000 -1 11 2 13.8639 1.7589 12.8396 0.0000 0 11 2 23.0476 1.2631 21.2200 0.0000 1 11 2 0.0000 3.8478 0.5204 0.0000 2 11 2 16.1256 1.2797 -15.4582 0.0000 3 11 2 15.0816 1.7063 -18.3370 0.0000 -2 12 2 0.0000 3.5103 -1.4452 0.0000 -1 12 2 19.9643 1.2919 -17.6602 0.0000 1 12 2 0.0000 3.7490 3.6512 0.0000 2 12 2 0.0000 3.4851 -2.3283 0.0000 -5 0 3 10.2860 1.4404 -11.1389 0.0000 -3 0 3 24.7791 0.9207 -25.6165 0.0000 1 0 3 20.7006 0.9688 -21.9639 0.0000 3 0 3 31.7753 0.9997 -31.2415 0.0000 5 0 3 22.2356 0.9854 21.2853 0.0000 -6 1 3 0.0000 3.0464 3.4123 0.0000 -5 1 3 0.0000 3.1403 3.9280 0.0000 -4 1 3 15.9820 1.1490 17.6751 0.0000 -2 1 3 30.6275 1.0220 -34.3031 0.0000 -1 1 3 9.8006 1.1442 -9.1302 0.0000 0 1 3 60.9513 1.9206 -58.5106 0.0000 1 1 3 42.0214 1.2772 -44.0442 0.0000 2 1 3 8.0298 1.3351 8.8590 0.0000 3 1 3 4.9847 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