# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' tri in P -1' _shelx_refln_list_code 3 _shelx_F_calc_maximum 128.05 _exptl_crystal_F_000 298.00 _reflns_d_resolution_high 0.6849 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.9747 _cell_length_b 6.9836 _cell_length_c 8.8995 _cell_angle_alpha 104.007 _cell_angle_beta 101.191 _cell_angle_gamma 114.100 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 18.1566 0.2605 19.1817 0.0000 3 0 0 30.7092 0.3820 -27.1792 0.0000 4 0 0 0.5157 1.0109 -0.0791 0.0000 5 0 0 26.7446 0.8875 -27.3462 0.0000 6 0 0 26.5431 0.4879 25.5700 0.0000 7 0 0 2.2108 1.5147 2.6812 0.0000 -7 1 0 12.5132 0.4480 -12.6831 0.0000 -6 1 0 41.6592 0.3626 -40.2100 0.0000 -5 1 0 10.8002 0.3677 10.2181 0.0000 -4 1 0 4.5708 0.5370 5.9178 0.0000 -3 1 0 54.2810 0.2122 48.6085 0.0000 -2 1 0 48.2328 0.2183 50.4986 0.0000 1 1 0 36.1867 1.0009 37.3914 0.0000 2 1 0 12.5981 0.2284 13.8537 0.0000 3 1 0 6.5183 0.5146 6.4221 0.0000 4 1 0 43.5524 0.4792 43.6804 0.0000 5 1 0 30.9134 0.3477 30.4799 0.0000 6 1 0 25.4457 0.6202 24.9191 0.0000 -8 2 0 13.9929 0.7324 -14.5260 0.0000 -7 2 0 26.5738 0.5979 25.3453 0.0000 -6 2 0 16.4942 0.8176 15.5841 0.0000 -5 2 0 11.2740 0.3259 11.2539 0.0000 -4 2 0 17.9267 1.0381 15.3375 0.0000 -3 2 0 13.8662 0.2337 12.9984 0.0000 -2 2 0 116.5695 1.1704 -108.3260 0.0000 -1 2 0 18.5306 0.5413 -8.2389 0.0000 0 2 0 16.7796 0.1481 -17.0324 0.0000 1 2 0 14.5744 0.2773 14.9163 0.0000 2 2 0 56.0294 0.4594 54.4765 0.0000 3 2 0 61.2170 0.4754 60.7910 0.0000 4 2 0 1.1821 1.2119 0.4541 0.0000 5 2 0 6.5052 0.7752 -7.4225 0.0000 6 2 0 9.4819 0.7777 9.2354 0.0000 -7 3 0 5.5905 0.7952 6.5475 0.0000 -6 3 0 15.0974 0.6423 14.5503 0.0000 -5 3 0 9.4966 0.3114 10.0551 0.0000 -4 3 0 37.9355 0.4225 -34.9611 0.0000 -3 3 0 2.4438 0.2460 2.5049 0.0000 -2 3 0 4.6246 0.2088 2.8904 0.0000 -1 3 0 57.3081 1.8722 49.8008 0.0000 0 3 0 39.3655 0.4519 36.5929 0.0000 1 3 0 29.3015 0.5898 28.8857 0.0000 2 3 0 47.1029 1.0328 -46.4080 0.0000 3 3 0 12.4511 0.5862 -13.4489 0.0000 4 3 0 16.1719 0.6262 -17.7362 0.0000 5 3 0 12.0569 0.7594 12.4503 0.0000 -7 4 0 1.3954 1.3773 -0.3187 0.0000 -6 4 0 1.1865 1.5962 0.0680 0.0000 -5 4 0 6.4517 0.2957 2.3081 0.0000 -4 4 0 103.0125 0.3401 97.2276 0.0000 -3 4 0 34.8590 0.2880 32.4147 0.0000 -2 4 0 34.9485 0.2060 33.4954 0.0000 -1 4 0 2.6648 0.3256 -3.3598 0.0000 0 4 0 3.9536 0.2398 -3.7093 0.0000 1 4 0 27.9471 0.5748 -27.6376 0.0000 2 4 0 8.3410 0.6985 9.6491 0.0000 3 4 0 5.7724 0.9549 6.7880 0.0000 4 4 0 4.3232 1.0229 -5.1647 0.0000 -7 5 0 1.4261 1.2266 -1.0881 0.0000 -6 5 0 32.4816 0.5673 30.7175 0.0000 -5 5 0 5.4813 0.6905 5.9702 0.0000 -4 5 0 19.6904 0.3345 20.1468 0.0000 -3 5 0 9.3068 0.2786 10.0796 0.0000 -2 5 0 12.3535 0.2091 12.0388 0.0000 -1 5 0 14.6910 0.2392 -14.5656 0.0000 0 5 0 33.4558 0.5060 32.5805 0.0000 1 5 0 26.3750 0.5599 26.0868 0.0000 2 5 0 38.6081 0.6032 38.0935 0.0000 3 5 0 6.5137 0.8897 6.7223 0.0000 -7 6 0 5.4913 0.8536 5.6611 0.0000 -6 6 0 48.0286 0.5667 -45.0964 0.0000 -5 6 0 12.0183 0.5673 -8.3630 0.0000 -4 6 0 14.5015 0.5210 -15.5396 0.0000 -3 6 0 4.7984 0.3489 4.0090 0.0000 -2 6 0 20.4308 0.2728 19.9626 0.0000 -1 6 0 56.7625 0.4010 52.8681 0.0000 0 6 0 14.4419 0.6518 14.5085 0.0000 1 6 0 2.1207 1.5419 -1.4798 0.0000 -6 7 0 5.9597 0.7597 -5.6384 0.0000 -5 7 0 1.5674 1.2825 -1.6911 0.0000 -4 7 0 1.9481 0.7080 2.6770 0.0000 -3 7 0 20.0374 0.5695 18.9371 0.0000 -2 7 0 13.4349 1.4989 -14.1975 0.0000 -1 7 0 8.6592 0.6476 -9.5636 0.0000 0 7 0 8.7220 0.7533 -8.6093 0.0000 -6 8 0 10.2026 0.6489 10.1150 0.0000 -5 8 0 9.8764 0.7313 10.7181 0.0000 -4 8 0 3.2584 0.8989 -4.5392 0.0000 -3 8 0 23.3103 0.6063 -21.3506 0.0000 -7 9 0 1.2048 1.4808 1.1290 0.0000 -6 9 0 7.5357 0.8427 7.0787 0.0000 -5 9 0 10.8395 0.7775 -11.7855 0.0000 -4 9 0 17.6989 0.6905 16.6791 0.0000 5 -10 1 3.5232 1.0161 5.5260 0.0000 4 -9 1 1.5341 1.3958 2.2616 0.0000 5 -9 1 9.0188 0.8078 9.1819 0.0000 1 -8 1 28.5736 0.5905 29.6050 0.0000 2 -8 1 6.0609 0.6820 6.3512 0.0000 3 -8 1 3.1910 0.7023 -3.6080 0.0000 4 -8 1 3.1085 0.8811 2.6342 0.0000 6 -8 1 25.3046 0.6043 -23.6624 0.0000 0 -7 1 25.9685 0.6017 25.7590 0.0000 1 -7 1 1.5951 0.8845 -1.0576 0.0000 2 -7 1 20.4503 0.5804 19.7292 0.0000 3 -7 1 4.2916 0.6044 4.7121 0.0000 4 -7 1 2.6630 0.8175 2.6535 0.0000 5 -7 1 6.3478 0.6969 6.5096 0.0000 6 -7 1 24.0559 0.6079 21.3043 0.0000 -2 -6 1 6.5883 0.8644 7.3366 0.0000 -1 -6 1 23.1229 0.6034 -22.8359 0.0000 0 -6 1 11.9999 0.6455 12.2641 0.0000 1 -6 1 0.1883 0.7194 -0.0270 0.0000 2 -6 1 12.2531 0.6343 10.6077 0.0000 3 -6 1 19.9937 0.6477 18.3460 0.0000 4 -6 1 72.9909 0.4682 68.7222 0.0000 5 -6 1 8.0892 0.5999 8.1888 0.0000 6 -6 1 10.5605 0.6607 10.6086 0.0000 7 -6 1 2.4047 1.5205 -1.7414 0.0000 -3 -5 1 9.1359 0.7434 -10.3595 0.0000 -2 -5 1 28.5451 0.6118 -28.5761 0.0000 -1 -5 1 15.8171 0.6067 14.5465 0.0000 0 -5 1 5.4024 0.7625 -5.6991 0.0000 1 -5 1 31.1250 0.8391 30.4031 0.0000 2 -5 1 4.3921 0.3250 -3.4981 0.0000 3 -5 1 3.4650 0.3516 4.9370 0.0000 4 -5 1 12.5285 0.2656 -12.8414 0.0000 5 -5 1 18.5091 0.5287 19.1178 0.0000 6 -5 1 22.0119 0.5660 22.4452 0.0000 7 -5 1 8.2371 0.7485 8.8839 0.0000 -4 -4 1 1.2525 1.3920 0.2210 0.0000 -3 -4 1 27.0360 0.5639 27.5198 0.0000 -2 -4 1 2.1677 0.8289 -2.6936 0.0000 -1 -4 1 3.5226 0.4092 -2.8668 0.0000 0 -4 1 5.7017 0.3536 3.5193 0.0000 1 -4 1 11.7446 0.1987 11.1499 0.0000 2 -4 1 45.4384 0.2259 -43.8765 0.0000 3 -4 1 7.0177 0.3386 -6.7073 0.0000 4 -4 1 4.8616 0.3126 -5.5577 0.0000 5 -4 1 5.5291 0.3716 5.7244 0.0000 6 -4 1 20.9134 0.5797 21.0661 0.0000 7 -4 1 41.9548 0.6176 40.4250 0.0000 -5 -3 1 20.8057 0.6581 20.7167 0.0000 -4 -3 1 27.8391 0.5857 27.6053 0.0000 -3 -3 1 1.9490 1.0025 2.7986 0.0000 -2 -3 1 10.6613 0.6337 10.6120 0.0000 -1 -3 1 4.1714 0.2940 -1.7625 0.0000 0 -3 1 4.2541 0.1869 -0.7120 0.0000 1 -3 1 13.0884 0.2561 11.8152 0.0000 2 -3 1 32.5395 1.1285 32.4151 0.0000 3 -3 1 45.4643 2.0683 43.2989 0.0000 4 -3 1 13.6301 0.2372 -12.9253 0.0000 5 -3 1 6.4178 0.4719 6.6742 0.0000 6 -3 1 38.2330 0.3816 -36.9339 0.0000 7 -3 1 6.3480 0.8797 -6.2308 0.0000 -6 -2 1 2.5183 1.1278 2.8616 0.0000 -5 -2 1 33.1568 0.5747 -32.8441 0.0000 -4 -2 1 16.4469 0.5309 17.4281 0.0000 -3 -2 1 6.4964 0.5549 7.0660 0.0000 -2 -2 1 29.6252 1.0498 29.2808 0.0000 -1 -2 1 15.6451 0.6807 -14.4745 0.0000 0 -2 1 136.6336 1.6396 128.0394 0.0000 1 -2 1 21.5215 0.5368 20.3195 0.0000 2 -2 1 27.9617 1.4798 28.0180 0.0000 3 -2 1 3.4204 1.0380 1.9483 0.0000 4 -2 1 16.9362 0.5281 17.1565 0.0000 5 -2 1 35.9371 0.4204 -36.7973 0.0000 6 -2 1 30.0177 0.4881 28.2406 0.0000 7 -2 1 2.7487 0.6685 2.0847 0.0000 -7 -1 1 11.6194 0.7587 -11.5614 0.0000 -6 -1 1 17.0485 0.6074 -17.8398 0.0000 -5 -1 1 4.4520 0.4467 4.6170 0.0000 -4 -1 1 10.8635 0.5067 -11.5643 0.0000 -3 -1 1 14.4677 0.2749 15.2169 0.0000 -2 -1 1 9.2074 0.2242 9.5905 0.0000 -1 -1 1 12.0764 0.1039 12.1691 0.0000 1 -1 1 22.1914 0.6106 25.9658 0.0000 2 -1 1 51.5464 0.4548 52.3014 0.0000 3 -1 1 1.9221 0.5232 0.5415 0.0000 4 -1 1 51.3626 0.4006 53.0504 0.0000 5 -1 1 31.8649 0.4713 31.1093 0.0000 6 -1 1 26.0774 0.5579 25.1465 0.0000 7 -1 1 2.1588 0.8343 2.9136 0.0000 -7 0 1 23.6715 0.6024 22.2050 0.0000 -6 0 1 5.1336 0.4736 -5.5166 0.0000 -5 0 1 2.6250 0.5007 2.4282 0.0000 -4 0 1 16.4815 0.3647 -16.6721 0.0000 -3 0 1 15.1895 0.2456 13.9558 0.0000 -2 0 1 115.7664 0.6684 -107.3973 0.0000 1 0 1 4.0249 0.7082 -1.3142 0.0000 2 0 1 43.4812 0.3428 41.8902 0.0000 3 0 1 91.0700 0.3933 91.4178 0.0000 4 0 1 9.6250 0.5408 -10.1802 0.0000 5 0 1 2.3400 0.9601 -3.7659 0.0000 6 0 1 9.5418 0.5105 9.8507 0.0000 7 0 1 4.8265 0.8063 4.7493 0.0000 -7 1 1 2.1973 0.7127 -2.3902 0.0000 -6 1 1 2.9691 0.5460 -3.9148 0.0000 -5 1 1 14.6207 0.3332 -11.6680 0.0000 -4 1 1 5.6171 0.3610 -4.5525 0.0000 -3 1 1 19.3717 0.1643 17.5476 0.0000 -2 1 1 26.1198 0.0935 27.2619 0.0000 -1 1 1 9.2095 0.9482 -6.5073 0.0000 0 1 1 22.3522 0.1567 -25.1215 0.0000 1 1 1 19.8862 0.1769 21.8971 0.0000 2 1 1 56.6120 0.2685 -58.0088 0.0000 3 1 1 1.6445 1.1608 -1.2683 0.0000 4 1 1 2.7638 1.0073 -3.8140 0.0000 5 1 1 11.0092 0.6476 10.9417 0.0000 6 1 1 1.1297 1.3064 0.1374 0.0000 -8 2 1 2.3600 1.5088 2.3566 0.0000 -7 2 1 15.5167 0.6677 14.5070 0.0000 -6 2 1 19.3610 0.3311 18.5475 0.0000 -5 2 1 11.7125 0.2943 -11.8935 0.0000 -4 2 1 62.9345 0.5514 63.5802 0.0000 -3 2 1 19.7187 0.3698 15.9667 0.0000 -2 2 1 21.5125 0.2418 21.2304 0.0000 -1 2 1 32.8434 0.6942 30.7341 0.0000 0 2 1 26.3688 0.1589 -25.9520 0.0000 1 2 1 57.0998 0.8344 -58.4020 0.0000 2 2 1 12.4234 0.2271 13.2288 0.0000 3 2 1 10.1626 0.3633 10.8016 0.0000 4 2 1 1.5822 1.2779 -0.2211 0.0000 5 2 1 17.1679 0.6745 17.7191 0.0000 -8 3 1 2.7283 1.2585 -1.7566 0.0000 -7 3 1 0.4707 1.2344 -0.3008 0.0000 -6 3 1 35.4226 0.5469 33.4097 0.0000 -5 3 1 4.4442 0.2644 -4.0331 0.0000 -4 3 1 8.2754 0.5028 -8.7774 0.0000 -3 3 1 21.1251 0.3762 -15.8626 0.0000 -2 3 1 29.4115 0.3817 29.2672 0.0000 -1 3 1 9.7422 0.1765 -10.5300 0.0000 0 3 1 76.6191 0.8909 77.9704 0.0000 1 3 1 7.3548 0.2378 7.8270 0.0000 2 3 1 35.6117 0.9128 35.4541 0.0000 3 3 1 2.0706 1.2105 2.8446 0.0000 4 3 1 7.6112 0.7535 8.4763 0.0000 -7 4 1 1.7071 1.2680 0.5222 0.0000 -6 4 1 69.3337 0.5413 -64.0278 0.0000 -5 4 1 4.2851 0.7365 3.2063 0.0000 -4 4 1 2.4457 0.8247 -2.7244 0.0000 -3 4 1 4.2438 0.3906 1.9973 0.0000 -2 4 1 11.3638 0.3661 10.8450 0.0000 -1 4 1 60.5310 0.6576 59.0500 0.0000 0 4 1 3.8848 0.4024 5.0003 0.0000 1 4 1 8.9512 0.3928 8.9092 0.0000 2 4 1 7.7393 0.7384 7.5989 0.0000 3 4 1 1.9521 1.4205 -0.9280 0.0000 -7 5 1 7.0943 0.7502 7.7195 0.0000 -6 5 1 5.9409 0.7501 6.3567 0.0000 -5 5 1 14.6973 0.5321 -14.3909 0.0000 -4 5 1 9.1925 0.5450 -8.9829 0.0000 -3 5 1 13.3032 0.3097 13.6152 0.0000 -2 5 1 32.7566 0.3098 -32.3275 0.0000 -1 5 1 7.2799 0.2849 -7.6862 0.0000 0 5 1 14.7486 0.3700 -14.5281 0.0000 1 5 1 1.2724 1.1387 1.2654 0.0000 2 5 1 1.3641 1.4677 1.8897 0.0000 -7 6 1 10.5725 0.6972 10.0665 0.0000 -6 6 1 9.7322 0.7121 9.5866 0.0000 -5 6 1 13.6658 0.6061 10.6817 0.0000 -4 6 1 26.5551 0.5699 -26.3104 0.0000 -3 6 1 37.0777 0.5137 -37.7125 0.0000 -2 6 1 8.0261 0.4159 -9.2229 0.0000 -1 6 1 10.7973 0.5199 10.9117 0.0000 0 6 1 6.6299 0.7633 -7.6236 0.0000 1 6 1 12.3958 0.7127 13.2533 0.0000 -6 7 1 5.7192 0.5809 6.2124 0.0000 -5 7 1 3.8159 0.8339 -5.1530 0.0000 -4 7 1 37.1738 1.2498 36.3034 0.0000 -3 7 1 1.8467 1.2277 1.4768 0.0000 -2 7 1 10.4712 0.6230 10.1810 0.0000 -1 7 1 1.2769 1.2270 -0.7953 0.0000 0 7 1 10.9609 0.7959 11.4925 0.0000 -8 8 1 1.9304 1.5026 -1.8503 0.0000 -7 8 1 1.9725 1.6377 -2.2233 0.0000 -6 8 1 7.8559 0.5466 8.0411 0.0000 -5 8 1 21.9771 0.6653 22.6861 0.0000 -4 8 1 11.7816 0.6820 12.3805 0.0000 -3 8 1 3.8728 0.9685 4.3937 0.0000 -6 9 1 14.7922 0.7726 -15.8414 0.0000 -5 9 1 6.5706 0.8114 -7.3206 0.0000 -4 9 1 10.0303 0.7258 -10.1690 0.0000 5 -10 2 8.4999 0.7318 -5.7976 0.0000 4 -9 2 6.4923 0.7439 -7.3575 0.0000 1 -8 2 8.3678 0.7172 8.5781 0.0000 2 -8 2 7.7803 0.6517 7.5847 0.0000 3 -8 2 8.6154 0.6341 8.3097 0.0000 6 -8 2 13.1685 0.6815 11.9872 0.0000 -1 -7 2 5.7064 0.9317 5.2490 0.0000 0 -7 2 15.5345 0.9146 -16.2550 0.0000 1 -7 2 8.1994 0.9469 8.3930 0.0000 2 -7 2 13.9597 0.5187 13.9029 0.0000 3 -7 2 5.7855 0.5174 6.7626 0.0000 4 -7 2 12.8225 0.5285 -12.1606 0.0000 5 -7 2 3.4382 0.7712 4.1903 0.0000 6 -7 2 2.6806 1.1401 2.2482 0.0000 -2 -6 2 3.8881 0.6900 4.0380 0.0000 -1 -6 2 4.7024 0.5739 -4.5827 0.0000 0 -6 2 5.1779 0.5149 -3.0218 0.0000 1 -6 2 15.8331 0.6943 -13.4419 0.0000 2 -6 2 51.2710 1.7712 -49.1760 0.0000 3 -6 2 4.7443 0.3975 4.9528 0.0000 4 -6 2 9.5969 0.3327 -10.3289 0.0000 5 -6 2 1.5412 1.2127 1.3622 0.0000 6 -6 2 10.8078 0.6674 11.9308 0.0000 -3 -5 2 6.9167 0.8635 -6.5979 0.0000 -2 -5 2 9.5263 0.9257 9.5444 0.0000 -1 -5 2 6.4754 0.4697 -7.3406 0.0000 0 -5 2 9.7363 0.3953 -10.2293 0.0000 1 -5 2 4.8389 0.4685 4.7259 0.0000 2 -5 2 4.2614 0.3804 3.1794 0.0000 3 -5 2 6.5337 0.3312 7.1286 0.0000 4 -5 2 1.9930 0.5729 0.5972 0.0000 5 -5 2 3.8905 0.6695 3.8378 0.0000 6 -5 2 25.0825 0.5759 -25.5508 0.0000 7 -5 2 12.4419 0.6894 -11.9325 0.0000 -4 -4 2 7.1944 0.7981 6.1362 0.0000 -3 -4 2 17.2253 0.6197 15.5877 0.0000 -2 -4 2 12.0978 0.5911 10.8538 0.0000 -1 -4 2 2.1928 0.3586 -1.9991 0.0000 0 -4 2 53.4796 0.7421 52.9034 0.0000 1 -4 2 0.7186 0.8910 -0.7395 0.0000 2 -4 2 35.8940 0.3286 36.3679 0.0000 3 -4 2 7.4476 0.3687 8.0881 0.0000 4 -4 2 4.3626 0.5112 3.4696 0.0000 5 -4 2 41.8241 0.4098 -42.2002 0.0000 6 -4 2 6.9667 0.6139 5.9366 0.0000 7 -4 2 1.8104 1.1881 0.9872 0.0000 -5 -3 2 2.6941 1.1775 1.5657 0.0000 -4 -3 2 17.4395 0.5673 -18.6750 0.0000 -3 -3 2 9.4438 0.5896 9.8460 0.0000 -2 -3 2 35.0238 0.4787 33.7435 0.0000 -1 -3 2 5.0021 0.2104 4.8757 0.0000 0 -3 2 3.9511 0.4239 -2.2259 0.0000 1 -3 2 34.7735 0.3228 -31.5372 0.0000 2 -3 2 15.8725 0.2764 16.2108 0.0000 3 -3 2 3.6879 0.3454 3.8412 0.0000 5 -3 2 21.8263 0.4335 21.3525 0.0000 6 -3 2 23.1133 0.5141 21.5666 0.0000 7 -3 2 3.4267 1.0814 -2.0358 0.0000 -6 -2 2 1.8377 1.4782 -1.3599 0.0000 -5 -2 2 5.6557 0.8020 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