# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' propomt1 in P -1' _shelx_refln_list_code 3 _shelx_F_calc_maximum 190.90 _exptl_crystal_F_000 310.00 _reflns_d_resolution_high 0.8406 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 6.8370 _cell_length_b 8.0270 _cell_length_c 14.2060 _cell_angle_alpha 74.050 _cell_angle_beta 82.830 _cell_angle_gamma 86.190 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 1 0 0 8.3092 0.3448 15.1440 0.0000 2 0 0 35.4063 0.4876 -33.1804 0.0000 3 0 0 10.3230 0.3965 9.8229 0.0000 4 0 0 5.3209 0.7623 -4.2592 0.0000 5 0 0 0.0000 2.5801 -0.8941 0.0000 6 0 0 4.9733 1.1597 -5.6576 0.0000 7 0 0 0.0000 2.9822 2.5414 0.0000 8 0 0 0.0000 3.2725 3.6911 0.0000 -7 1 0 20.7565 0.5414 21.0632 0.0000 -6 1 0 2.0518 2.7191 0.9016 0.0000 -5 1 0 2.4169 1.8280 -2.8680 0.0000 -4 1 0 7.4511 0.5993 7.8449 0.0000 -3 1 0 11.4585 0.3702 10.6191 0.0000 -2 1 0 21.0810 0.4430 -20.1057 0.0000 -1 1 0 27.3726 0.4418 27.2220 0.0000 0 1 0 40.9250 0.2215 40.1746 0.0000 1 1 0 31.7525 0.4172 33.6279 0.0000 2 1 0 6.3821 0.5481 6.2763 0.0000 3 1 0 29.1328 0.6118 -26.9788 0.0000 4 1 0 8.0093 0.5622 -8.4134 0.0000 5 1 0 12.5101 0.5027 -11.1417 0.0000 6 1 0 5.8441 0.9487 -4.1624 0.0000 7 1 0 0.0000 3.1159 -2.5318 0.0000 8 1 0 1.9329 2.1763 0.5811 0.0000 -7 2 0 5.6050 1.1552 5.7073 0.0000 -6 2 0 9.0837 0.7251 8.9004 0.0000 -5 2 0 0.0000 1.8208 -0.5901 0.0000 -4 2 0 14.3992 0.4212 -13.9031 0.0000 -3 2 0 8.5925 0.4590 -7.8966 0.0000 -2 2 0 13.9632 0.3145 -12.5390 0.0000 -1 2 0 20.7856 0.4511 -21.6233 0.0000 0 2 0 53.4764 0.5205 -50.4704 0.0000 1 2 0 7.9830 0.4521 7.2042 0.0000 2 2 0 4.6506 0.7041 -4.9671 0.0000 3 2 0 6.9391 0.5041 -6.3659 0.0000 4 2 0 1.6382 2.4707 1.1173 0.0000 5 2 0 0.0000 2.7718 -1.1963 0.0000 6 2 0 0.0000 3.0606 3.7467 0.0000 7 2 0 0.0000 3.0433 2.1833 0.0000 -7 3 0 0.0000 2.8789 -0.2393 0.0000 -6 3 0 3.4103 1.6258 2.6279 0.0000 -5 3 0 1.1238 2.7480 -0.4809 0.0000 -4 3 0 3.8317 1.0780 -3.1168 0.0000 -3 3 0 23.8365 0.5105 -22.2641 0.0000 -2 3 0 2.1150 2.2593 -3.2900 0.0000 -1 3 0 22.6479 0.4945 22.0985 0.0000 0 3 0 9.2945 0.2887 -9.4112 0.0000 1 3 0 15.4976 0.3337 -14.7738 0.0000 2 3 0 2.2241 1.3886 -1.6880 0.0000 3 3 0 0.0000 2.3618 -1.9763 0.0000 4 3 0 14.2763 0.4405 13.2801 0.0000 5 3 0 5.9511 0.9004 6.4373 0.0000 6 3 0 2.4597 2.7528 0.0537 0.0000 7 3 0 4.8771 1.2665 -4.1422 0.0000 -7 4 0 1.9999 2.9333 -3.6342 0.0000 -6 4 0 2.2709 2.6654 2.1404 0.0000 -5 4 0 1.2772 1.8777 2.7655 0.0000 -4 4 0 1.6542 1.7695 -0.9263 0.0000 -3 4 0 3.1033 1.2830 2.8416 0.0000 -2 4 0 12.7394 0.4148 12.8281 0.0000 -1 4 0 11.3570 0.4030 11.7995 0.0000 0 4 0 27.5593 0.3959 -25.7316 0.0000 1 4 0 19.5447 0.4093 18.0875 0.0000 2 4 0 2.9909 1.1819 -1.7101 0.0000 3 4 0 15.0427 0.4106 -14.4702 0.0000 4 4 0 0.0000 2.7860 -4.1428 0.0000 5 4 0 6.2361 0.9070 -6.6250 0.0000 6 4 0 3.4638 1.5899 0.6324 0.0000 7 4 0 4.2663 1.3694 -0.2294 0.0000 -6 5 0 0.0000 3.1952 2.7539 0.0000 -5 5 0 2.8189 2.9467 3.0335 0.0000 -4 5 0 5.0206 1.1340 -4.9751 0.0000 -3 5 0 0.5129 1.7471 -0.7403 0.0000 -2 5 0 0.0000 2.6752 3.8214 0.0000 -1 5 0 13.1480 0.4500 -13.2042 0.0000 0 5 0 0.0000 1.5159 0.5156 0.0000 1 5 0 5.7989 0.7315 -4.8985 0.0000 2 5 0 0.0000 2.6406 -2.7981 0.0000 3 5 0 10.5399 0.5437 10.2612 0.0000 4 5 0 27.5374 0.5932 -26.8916 0.0000 5 5 0 4.3465 1.2071 -4.1814 0.0000 6 5 0 3.5091 1.7603 3.9358 0.0000 -5 6 0 0.0000 2.8972 0.8780 0.0000 -4 6 0 2.4811 2.7288 0.2834 0.0000 -3 6 0 19.1751 0.4871 -17.8820 0.0000 -2 6 0 0.0000 2.8049 -2.0373 0.0000 -1 6 0 0.0000 2.7384 1.9506 0.0000 0 6 0 5.8937 0.5625 5.9796 0.0000 1 6 0 10.0413 0.5633 -10.8455 0.0000 2 6 0 7.4828 0.6912 7.1026 0.0000 3 6 0 10.6368 0.6262 11.2328 0.0000 4 6 0 1.4326 1.9867 -1.8553 0.0000 5 6 0 2.6156 2.0710 -4.9697 0.0000 6 6 0 0.0000 3.2198 -0.1137 0.0000 -4 7 0 4.4245 1.2027 -2.9830 0.0000 -3 7 0 1.2565 2.7143 -0.2190 0.0000 -2 7 0 5.0935 1.2639 -6.5567 0.0000 -1 7 0 4.4245 1.2111 2.9353 0.0000 0 7 0 4.8926 0.7447 4.6371 0.0000 1 7 0 2.9998 1.6498 1.6878 0.0000 2 7 0 9.7838 0.6237 9.1068 0.0000 3 7 0 1.2139 2.7908 -1.2361 0.0000 4 7 0 0.0000 2.9601 2.3979 0.0000 5 7 0 0.0000 2.8096 1.8013 0.0000 -3 8 0 0.0000 3.0520 -0.0749 0.0000 -2 8 0 2.7045 2.7623 -0.4942 0.0000 -1 8 0 0.0000 2.8835 0.8307 0.0000 0 8 0 1.0138 2.3482 -1.1069 0.0000 1 8 0 2.8189 2.9422 6.5582 0.0000 2 8 0 0.0000 1.9330 0.6752 0.0000 3 8 0 0.0000 3.2157 -4.8430 0.0000 4 8 0 0.0000 3.0990 0.5422 0.0000 -1 9 0 1.4326 3.0173 1.3683 0.0000 0 9 0 2.0295 2.0454 -0.2339 0.0000 1 9 0 1.3571 2.8236 -0.2532 0.0000 0 -9 1 0.0000 1.8788 0.7724 0.0000 -3 -8 1 0.0000 2.0454 -1.6595 0.0000 -2 -8 1 2.8652 1.8052 -0.6208 0.0000 -1 -8 1 0.0000 2.8421 1.0078 0.0000 0 -8 1 0.0000 2.3570 -0.8622 0.0000 1 -8 1 0.0000 2.8002 -0.0460 0.0000 2 -8 1 2.9377 2.0899 3.2859 0.0000 3 -8 1 1.3764 2.9645 3.7689 0.0000 -5 -7 1 0.0000 3.0606 0.0568 0.0000 -4 -7 1 1.9193 2.0260 2.6938 0.0000 -3 -7 1 3.9997 1.3676 3.5431 0.0000 -2 -7 1 3.0433 1.6996 3.2436 0.0000 -1 -7 1 5.8889 0.9857 -5.9546 0.0000 0 -7 1 4.8474 0.7545 3.7603 0.0000 1 -7 1 2.2003 1.9800 -3.9959 0.0000 2 -7 1 3.8248 1.5469 -5.5490 0.0000 3 -7 1 0.0000 3.0129 0.8718 0.0000 4 -7 1 4.9520 1.1722 -4.6610 0.0000 -6 -6 1 2.4600 2.1150 0.4150 0.0000 -5 -6 1 0.0000 2.9198 1.1675 0.0000 -4 -6 1 0.0000 2.8698 -4.2542 0.0000 -3 -6 1 0.0000 2.6948 -2.4183 0.0000 -2 -6 1 4.0972 1.1988 3.9200 0.0000 -1 -6 1 0.0000 2.5750 -2.4187 0.0000 0 -6 1 6.2416 1.0523 -6.1756 0.0000 1 -6 1 0.0000 2.8514 -3.7431 0.0000 2 -6 1 4.7790 1.1835 -6.1012 0.0000 3 -6 1 25.9211 0.5800 -24.9858 0.0000 4 -6 1 6.0650 0.8896 6.0387 0.0000 5 -6 1 5.9776 1.0956 6.6162 0.0000 -6 -5 1 1.3571 2.8514 0.3507 0.0000 -5 -5 1 1.5559 2.0130 -3.4916 0.0000 -4 -5 1 25.0760 0.5550 -24.4462 0.0000 -3 -5 1 9.2729 0.5859 8.7734 0.0000 -2 -5 1 9.1788 0.5351 8.9260 0.0000 -1 -5 1 7.3694 0.6514 -7.1156 0.0000 0 -5 1 0.0000 2.0390 -0.5437 0.0000 1 -5 1 16.2420 0.4147 16.3038 0.0000 2 -5 1 5.7166 0.8462 -6.1580 0.0000 3 -5 1 10.7940 0.5240 -10.7482 0.0000 4 -5 1 1.6542 2.7384 -1.2103 0.0000 5 -5 1 0.0000 2.9601 2.2817 0.0000 6 -5 1 9.0110 0.7681 9.0894 0.0000 -7 -4 1 0.0000 3.2198 -1.3124 0.0000 -6 -4 1 3.1032 1.9305 4.5710 0.0000 -5 -4 1 18.0964 0.5079 -19.7561 0.0000 -4 -4 1 3.1370 1.4472 -0.8354 0.0000 -3 -4 1 6.5409 0.6827 7.1256 0.0000 -2 -4 1 0.0000 2.4277 -1.6796 0.0000 -1 -4 1 26.3420 0.5665 24.7507 0.0000 0 -4 1 5.5936 0.4562 5.7218 0.0000 1 -4 1 14.3736 0.3883 14.2876 0.0000 2 -4 1 6.8244 0.6161 7.2257 0.0000 3 -4 1 1.6542 1.7319 -2.4517 0.0000 4 -4 1 2.4385 2.7671 -4.0403 0.0000 5 -4 1 1.7010 2.7432 0.5252 0.0000 6 -4 1 3.1537 1.7463 1.8776 0.0000 7 -4 1 0.0000 3.2604 1.1600 0.0000 -7 -3 1 2.8468 2.0962 3.1370 0.0000 -6 -3 1 3.2279 1.7868 3.9542 0.0000 -5 -3 1 0.0000 2.8329 -3.1820 0.0000 -4 -3 1 5.6331 0.7861 -4.7230 0.0000 -3 -3 1 8.2679 0.5041 -8.0479 0.0000 -2 -3 1 9.2075 0.4243 8.5487 0.0000 -1 -3 1 17.0652 0.3641 15.4509 0.0000 0 -3 1 6.2735 0.3879 6.4292 0.0000 1 -3 1 10.0622 0.4068 -10.0665 0.0000 2 -3 1 4.3827 0.7726 3.8350 0.0000 3 -3 1 13.5714 0.4058 12.2099 0.0000 4 -3 1 6.9731 0.6884 6.4350 0.0000 5 -3 1 2.2704 2.6156 -0.2249 0.0000 6 -3 1 3.0777 1.7652 -3.4204 0.0000 7 -3 1 1.9329 2.8926 -2.4566 0.0000 -7 -2 1 3.8795 1.6114 3.3798 0.0000 -6 -2 1 0.9999 1.9397 -2.4172 0.0000 -5 -2 1 0.0000 2.7718 4.9706 0.0000 -4 -2 1 6.4640 0.6908 5.8372 0.0000 -3 -2 1 6.2065 0.5936 -6.2880 0.0000 -2 -2 1 0.0000 2.2535 -0.4358 0.0000 -1 -2 1 10.2102 0.3790 -11.0245 0.0000 0 -2 1 4.0271 0.6109 4.5145 0.0000 1 -2 1 8.0060 0.4694 -8.0160 0.0000 2 -2 1 1.2565 2.1883 2.2887 0.0000 3 -2 1 47.0280 0.6275 41.6773 0.0000 4 -2 1 1.3376 1.6622 -2.4525 0.0000 5 -2 1 1.9866 1.9124 4.7260 0.0000 6 -2 1 1.2139 2.9778 3.5627 0.0000 7 -2 1 7.9994 0.8792 -8.8374 0.0000 -7 -1 1 0.0000 2.8835 0.2654 0.0000 -6 -1 1 9.0779 0.7132 -9.5171 0.0000 -5 -1 1 7.3444 0.7701 8.3742 0.0000 -4 -1 1 35.6404 0.7100 34.5367 0.0000 -3 -1 1 0.0000 2.2476 -1.9658 0.0000 -2 -1 1 2.4168 1.3241 2.2008 0.0000 -1 -1 1 0.0000 2.2767 -0.0549 0.0000 0 -1 1 6.2068 0.3179 -4.3558 0.0000 1 -1 1 1.4141 1.5130 1.7439 0.0000 2 -1 1 6.2107 0.5452 -5.1224 0.0000 3 -1 1 0.0000 2.2883 -1.9312 0.0000 4 -1 1 7.8131 0.5620 7.4773 0.0000 5 -1 1 4.0972 1.0989 3.8556 0.0000 6 -1 1 14.9180 0.5687 -14.6765 0.0000 7 -1 1 1.8352 3.2644 3.8817 0.0000 8 -1 1 2.8560 3.1454 -3.2518 0.0000 -7 0 1 0.0000 3.0692 3.2188 0.0000 -6 0 1 0.0000 2.8514 -4.4762 0.0000 -5 0 1 9.1213 0.6242 8.9143 0.0000 -4 0 1 3.7768 0.9852 0.1006 0.0000 -3 0 1 20.4114 0.4339 20.1852 0.0000 -2 0 1 22.0271 0.4967 21.2252 0.0000 -1 0 1 58.8001 0.3506 -55.7170 0.0000 0 0 1 8.8610 0.1268 5.1299 0.0000 1 0 1 14.5049 0.3258 -32.3012 0.0000 2 0 1 29.2680 0.5111 -26.5570 0.0000 3 0 1 5.0883 0.6728 -5.4439 0.0000 4 0 1 9.3773 0.5079 8.7776 0.0000 5 0 1 15.4159 0.4514 -15.1323 0.0000 6 0 1 10.5673 0.6550 -10.5578 0.0000 7 0 1 5.0311 1.1760 2.9852 0.0000 8 0 1 1.4141 3.0303 2.0236 0.0000 -7 1 1 0.0000 3.1745 -0.1441 0.0000 -6 1 1 3.3869 1.4722 0.8066 0.0000 -5 1 1 4.3767 1.1478 -5.3612 0.0000 -4 1 1 7.0407 0.6818 -8.0943 0.0000 -3 1 1 10.3814 0.3979 10.6986 0.0000 -2 1 1 47.4989 0.4896 -45.2249 0.0000 -1 1 1 4.1861 0.7733 3.7445 0.0000 0 1 1 27.5259 0.2490 -25.5830 0.0000 1 1 1 8.5618 0.3651 -10.6654 0.0000 2 1 1 14.9726 0.3330 13.3876 0.0000 3 1 1 5.6285 0.6215 -5.1319 0.0000 4 1 1 14.2153 0.4031 13.9556 0.0000 5 1 1 11.1866 0.5322 -10.8543 0.0000 6 1 1 0.9733 1.9533 1.5555 0.0000 7 1 1 2.5852 3.0820 3.1988 0.0000 8 1 1 3.8930 1.6058 -1.1876 0.0000 -7 2 1 10.4345 0.7025 -10.4992 0.0000 -6 2 1 1.7167 2.7860 0.3041 0.0000 -5 2 1 1.8063 1.7769 0.9026 0.0000 -4 2 1 0.0000 2.5338 3.1949 0.0000 -3 2 1 1.4508 1.5389 -1.9730 0.0000 -2 2 1 40.7466 0.5315 -36.8683 0.0000 -1 2 1 20.7388 0.4414 20.6917 0.0000 0 2 1 34.4831 0.5288 32.5381 0.0000 1 2 1 5.8575 0.6035 -6.1432 0.0000 2 2 1 1.5389 2.3111 -1.5104 0.0000 3 2 1 17.6458 0.3943 15.9389 0.0000 4 2 1 3.0173 1.2703 3.0965 0.0000 5 2 1 0.0000 2.6604 0.9449 0.0000 6 2 1 1.1916 2.8514 0.3521 0.0000 7 2 1 1.7769 2.0710 -2.4184 0.0000 8 2 1 4.3283 1.6592 -4.8582 0.0000 -7 3 1 1.9329 3.1328 1.6426 0.0000 -6 3 1 0.0000 3.0173 -2.5260 0.0000 -5 3 1 3.1869 1.5062 -1.6085 0.0000 -4 3 1 14.4230 0.4541 13.8858 0.0000 -3 3 1 1.2747 2.2535 -0.0874 0.0000 -2 3 1 11.8469 0.3644 11.1524 0.0000 -1 3 1 7.8634 0.4685 -6.5026 0.0000 0 3 1 15.7071 0.2274 -14.5087 0.0000 1 3 1 13.5869 0.3204 -12.8768 0.0000 2 3 1 3.8523 0.8597 -3.6159 0.0000 3 3 1 11.0731 0.4301 9.9121 0.0000 4 3 1 10.9127 0.5081 -10.3744 0.0000 5 3 1 5.7807 0.8561 -5.6127 0.0000 6 3 1 3.8863 1.4937 4.6015 0.0000 7 3 1 8.1783 0.8053 -8.5488 0.0000 -7 4 1 0.9732 2.0260 -0.2359 0.0000 -6 4 1 0.0000 2.6356 -0.1030 0.0000 -5 4 1 0.0000 2.7813 0.3570 0.0000 -4 4 1 4.3465 1.0188 -3.7358 0.0000 -3 4 1 5.3060 0.7855 -5.1361 0.0000 -2 4 1 10.9392 0.4218 9.6552 0.0000 -1 4 1 2.5234 1.2829 -0.3997 0.0000 0 4 1 51.8866 0.6064 -48.5458 0.0000 1 4 1 12.2186 0.3594 -11.9056 0.0000 2 4 1 0.0000 1.5559 -0.3538 0.0000 3 4 1 1.2353 1.6779 0.5261 0.0000 4 4 1 1.4866 2.5852 -1.0040 0.0000 5 4 1 6.7390 0.8448 6.9938 0.0000 6 4 1 5.6564 1.1118 6.0825 0.0000 7 4 1 0.0000 3.0085 -1.8257 0.0000 -6 5 1 0.0000 2.0325 -1.7813 0.0000 -5 5 1 0.0000 2.8744 1.9890 0.0000 -4 5 1 0.0000 2.7576 -2.7736 0.0000 -3 5 1 11.1748 0.5428 -11.7879 0.0000 -2 5 1 8.9142 0.6262 10.4390 0.0000 -1 5 1 2.1397 2.4813 1.2632 0.0000 0 5 1 4.2712 0.6068 -3.6537 0.0000 1 5 1 3.0948 1.2745 -3.4550 0.0000 2 5 1 1.0760 1.6779 -0.8144 0.0000 3 5 1 14.2135 0.4686 14.9700 0.0000 4 5 1 13.4644 0.5140 12.8090 0.0000 5 5 1 16.1445 0.5601 16.7071 0.0000 6 5 1 4.2049 1.4159 -2.9587 0.0000 7 5 1 0.0000 3.0692 0.2544 0.0000 -5 6 1 2.3167 2.8329 0.2843 0.0000 -4 6 1 7.8299 0.7319 6.7047 0.0000 -3 6 1 11.2686 0.5746 10.5178 0.0000 -2 6 1 12.9504 0.5574 12.7508 0.0000 -1 6 1 4.2423 1.0964 -3.9688 0.0000 0 6 1 5.7887 0.5689 5.3838 0.0000 1 6 1 5.5721 0.8348 5.8288 0.0000 2 6 1 10.6960 0.5392 10.5524 0.0000 3 6 1 0.0000 2.6948 1.4328 0.0000 4 6 1 12.1668 0.6239 12.5688 0.0000 5 6 1 2.2825 1.8847 1.2536 0.0000 6 6 1 1.9600 3.0863 -3.8870 0.0000 -5 7 1 0.0000 3.2279 2.3734 0.0000 -4 7 1 2.4600 1.9999 -0.2508 0.0000 -3 7 1 20.6905 0.5090 20.9064 0.0000 -2 7 1 0.0000 2.9377 2.0869 0.0000 -1 7 1 5.5437 0.9129 -3.9854 0.0000 0 7 1 4.2191 1.5125 -4.2366 0.0000 1 7 1 7.5003 0.7690 -7.8874 0.0000 2 7 1 5.9334 0.9344 6.2947 0.0000 3 7 1 3.3793 1.6517 -3.4157 0.0000 4 7 1 2.2476 3.0948 -5.4119 0.0000 5 7 1 2.8926 1.9296 1.8637 0.0000 -3 8 1 0.0000 2.7432 -1.9970 0.0000 -2 8 1 3.5760 1.4672 3.3633 0.0000 -1 8 1 1.9866 1.9465 2.0436 0.0000 0 8 1 11.5672 0.8300 -11.6150 0.0000 1 8 1 7.1188 0.8311 -6.5920 0.0000 2 8 1 3.4866 1.6969 -3.1785 0.0000 3 8 1 0.0000 1.9193 1.8486 0.0000 4 8 1 0.0000 2.9910 -0.1948 0.0000 -1 9 1 3.1200 1.8963 -0.5203 0.0000 0 9 1 0.0000 2.5571 1.5244 0.0000 1 9 1 0.0000 2.7718 -0.1095 0.0000 2 9 1 0.0000 2.8744 -0.6420 0.0000 -3 -8 2 2.3618 3.0863 -1.1462 0.0000 -2 -8 2 1.8775 2.7432 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