# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' djilovic' _shelx_refln_list_code 3 _shelx_F_calc_maximum 141.66 _exptl_crystal_F_000 692.00 _reflns_d_resolution_high 0.7112 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2078 _cell_length_b 10.9122 _cell_length_c 16.7214 _cell_angle_alpha 96.550 _cell_angle_beta 98.113 _cell_angle_gamma 115.592 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 95.1914 0.2444 93.8131 0.0000 2 0 0 34.5340 0.1581 -35.1155 0.0000 3 0 0 25.4857 2.3144 -24.8082 0.0000 4 0 0 24.1392 2.4597 -21.6858 0.0000 5 0 0 30.2529 2.6262 28.8222 0.0000 6 0 0 18.0280 1.5080 18.1008 0.0000 7 0 0 21.6723 2.2093 21.9604 0.0000 8 0 0 8.8608 0.5722 8.2459 0.0000 9 0 0 5.9044 0.2441 -5.9488 0.0000 10 0 0 7.6445 0.4742 -8.1200 0.0000 11 0 0 0.0000 1.5838 -0.0907 0.0000 12 0 0 3.5194 1.2541 -4.8731 0.0000 -13 1 0 2.5177 1.7104 0.4334 0.0000 -12 1 0 6.7079 1.4125 6.1524 0.0000 -11 1 0 11.4241 1.0845 11.3017 0.0000 -10 1 0 14.5376 1.2404 14.9406 0.0000 -9 1 0 15.2045 0.6051 15.1798 0.0000 -8 1 0 13.6852 0.9690 13.2773 0.0000 -7 1 0 4.2854 0.2356 -3.9507 0.0000 -6 1 0 4.4442 0.2736 -3.9068 0.0000 -5 1 0 7.1698 0.2976 -7.6370 0.0000 -4 1 0 29.2518 2.3709 27.7681 0.0000 -3 1 0 71.8483 5.5337 69.5728 0.0000 -2 1 0 49.1343 3.1700 46.3721 0.0000 1 1 0 111.7196 0.3093 -105.1930 0.0000 2 1 0 140.5512 0.3885 -136.5889 0.0000 3 1 0 32.6586 3.1640 -33.7777 0.0000 4 1 0 19.8066 2.1823 -20.7875 0.0000 5 1 0 26.0344 2.5186 -25.6829 0.0000 6 1 0 14.7240 1.0440 -15.4327 0.0000 7 1 0 23.4797 2.0744 -23.0028 0.0000 8 1 0 9.7839 1.0271 -9.9399 0.0000 9 1 0 2.9417 0.9787 -3.6952 0.0000 10 1 0 1.8307 1.5257 -0.8241 0.0000 11 1 0 1.8010 1.9977 1.7394 0.0000 12 1 0 0.7198 1.7263 0.0418 0.0000 -13 2 0 0.4776 2.4099 -0.0635 0.0000 -12 2 0 0.0000 1.8281 -0.9991 0.0000 -11 2 0 0.0000 1.5231 -0.8387 0.0000 -10 2 0 15.9011 1.1110 -15.3035 0.0000 -9 2 0 20.1929 1.5986 -20.3051 0.0000 -8 2 0 23.5527 1.8673 -23.6736 0.0000 -7 2 0 14.6137 0.4992 -15.0664 0.0000 -6 2 0 23.8541 1.5504 -22.9249 0.0000 -5 2 0 54.5026 3.8907 -54.9864 0.0000 -4 2 0 27.4683 1.7949 -28.6145 0.0000 -3 2 0 6.9384 0.1472 -6.1513 0.0000 -2 2 0 10.4032 0.1092 -10.4547 0.0000 -1 2 0 9.4487 0.2185 -9.8421 0.0000 0 2 0 36.9197 2.6932 35.8518 0.0000 1 2 0 111.2331 0.3222 -111.1663 0.0000 2 2 0 24.1014 2.3960 -21.9759 0.0000 3 2 0 35.8007 3.6630 33.8660 0.0000 4 2 0 34.2075 3.4057 33.8827 0.0000 5 2 0 8.6322 0.6432 9.1965 0.0000 6 2 0 9.0373 0.8606 9.4053 0.0000 7 2 0 18.0368 1.3941 18.1933 0.0000 8 2 0 1.6834 1.3400 2.9839 0.0000 9 2 0 4.5669 0.7435 4.0222 0.0000 10 2 0 2.5250 2.2098 2.6359 0.0000 11 2 0 2.6599 1.5020 1.3634 0.0000 -13 3 0 1.9637 2.5505 0.2543 0.0000 -12 3 0 3.4695 0.9839 -2.2768 0.0000 -11 3 0 2.7663 1.5177 -1.5627 0.0000 -10 3 0 6.1380 0.6279 -6.0045 0.0000 -9 3 0 6.6787 0.1936 6.5129 0.0000 -8 3 0 11.5077 0.7915 11.0658 0.0000 -7 3 0 5.0359 0.3371 5.3930 0.0000 -6 3 0 35.1647 2.0114 34.8752 0.0000 -5 3 0 40.8488 1.5529 40.9370 0.0000 -4 3 0 31.8593 0.8461 32.2822 0.0000 -3 3 0 21.9683 0.1608 23.8149 0.0000 -2 3 0 44.7620 1.2870 44.6944 0.0000 -1 3 0 25.3233 1.1361 -24.8351 0.0000 0 3 0 66.1173 5.3017 64.9297 0.0000 1 3 0 11.6088 0.9644 11.8206 0.0000 2 3 0 7.1405 0.7647 7.4468 0.0000 3 3 0 35.0863 3.6663 35.6593 0.0000 4 3 0 12.0843 1.4144 10.9060 0.0000 5 3 0 8.8990 0.6935 9.6086 0.0000 6 3 0 10.6530 0.9670 -10.2233 0.0000 7 3 0 4.5725 0.4164 -4.2441 0.0000 8 3 0 2.3419 1.6607 2.9769 0.0000 9 3 0 2.0395 1.5184 -1.3914 0.0000 10 3 0 0.0000 1.6149 -0.4087 0.0000 11 3 0 1.8667 1.7130 -0.5070 0.0000 -13 4 0 0.0000 1.6401 -0.0336 0.0000 -12 4 0 3.4332 1.4969 3.1254 0.0000 -11 4 0 7.1808 0.2620 6.6962 0.0000 -10 4 0 14.6254 0.8863 14.4108 0.0000 -9 4 0 1.0168 1.2440 -1.3284 0.0000 -8 4 0 4.3116 0.3938 4.8491 0.0000 -7 4 0 11.4884 0.3694 11.2971 0.0000 -6 4 0 7.2611 0.2938 -7.4111 0.0000 -5 4 0 16.4066 0.5607 16.3222 0.0000 -4 4 0 5.6438 0.1463 -6.4395 0.0000 -3 4 0 33.9927 0.5548 -33.3073 0.0000 -2 4 0 33.6600 1.0183 -31.1054 0.0000 -1 4 0 66.2917 3.9516 -64.3998 0.0000 0 4 0 14.1344 0.9642 -12.9919 0.0000 1 4 0 12.9757 1.0290 11.4125 0.0000 2 4 0 21.2651 1.8837 -22.0573 0.0000 3 4 0 10.9696 1.0185 -11.0037 0.0000 4 4 0 29.5491 3.0404 -29.3979 0.0000 5 4 0 25.1039 2.3642 -25.1761 0.0000 6 4 0 6.7250 0.5458 7.1460 0.0000 7 4 0 2.1117 1.5178 -1.8275 0.0000 8 4 0 5.7568 0.3118 -5.6938 0.0000 9 4 0 0.0000 1.5861 -1.0627 0.0000 10 4 0 2.3602 2.6227 -1.8526 0.0000 -14 5 0 3.7467 1.1422 -2.0239 0.0000 -13 5 0 0.0000 1.6061 -1.4515 0.0000 -12 5 0 6.4238 0.6536 -5.9173 0.0000 -11 5 0 4.2014 0.3627 -4.0484 0.0000 -10 5 0 19.7208 1.1959 -19.3636 0.0000 -9 5 0 5.4183 0.2273 -5.7415 0.0000 -8 5 0 8.9926 0.2217 -9.1477 0.0000 -7 5 0 28.3527 0.7736 -29.4132 0.0000 -6 5 0 13.8632 0.2000 -14.7487 0.0000 -5 5 0 44.1215 0.1772 -43.6123 0.0000 -4 5 0 3.1599 0.2033 2.5075 0.0000 -3 5 0 2.8629 0.4728 -4.2306 0.0000 -2 5 0 20.7338 1.1585 19.0419 0.0000 -1 5 0 7.9159 0.3391 6.3518 0.0000 0 5 0 5.2034 0.2116 4.6072 0.0000 1 5 0 4.8987 0.6463 -3.6468 0.0000 2 5 0 2.2411 0.7011 1.6348 0.0000 3 5 0 11.8016 1.0886 11.4746 0.0000 4 5 0 20.7593 1.9031 20.2625 0.0000 5 5 0 15.5667 1.9042 15.8076 0.0000 6 5 0 2.7168 1.0066 2.1459 0.0000 7 5 0 10.0310 1.1756 9.6919 0.0000 8 5 0 1.1181 1.7832 1.3903 0.0000 9 5 0 0.0000 1.6579 0.6907 0.0000 -14 6 0 3.4907 1.1558 -1.2556 0.0000 -13 6 0 1.4715 1.5881 -0.2651 0.0000 -12 6 0 5.5778 0.8802 5.3529 0.0000 -11 6 0 4.1814 0.3680 4.4528 0.0000 -10 6 0 9.3360 0.2393 9.5108 0.0000 -9 6 0 7.0622 0.1906 7.6987 0.0000 -8 6 0 14.0466 0.2470 13.7677 0.0000 -7 6 0 28.4269 0.2054 29.1015 0.0000 -6 6 0 32.1454 0.2305 33.1053 0.0000 -5 6 0 45.6400 0.9651 44.9205 0.0000 -4 6 0 32.4143 1.2556 32.0364 0.0000 -3 6 0 2.7486 0.2470 3.4933 0.0000 -2 6 0 16.8090 0.7452 16.5662 0.0000 -1 6 0 31.3374 2.1604 30.1922 0.0000 0 6 0 20.4999 1.9977 20.5442 0.0000 1 6 0 7.7758 0.9471 7.6772 0.0000 2 6 0 2.9593 0.3967 3.1028 0.0000 3 6 0 5.1652 0.7329 4.7811 0.0000 4 6 0 4.3986 1.0588 -4.1583 0.0000 5 6 0 5.3003 1.3895 -4.8422 0.0000 6 6 0 3.3959 0.9003 -2.6285 0.0000 7 6 0 4.0741 1.0812 -4.8341 0.0000 8 6 0 2.4949 1.6290 -2.8377 0.0000 9 6 0 2.7160 1.8246 -1.5892 0.0000 -14 7 0 2.5164 1.6755 2.7861 0.0000 -13 7 0 4.3841 0.5484 3.2257 0.0000 -12 7 0 2.4290 1.4018 3.2344 0.0000 -11 7 0 2.8810 1.5608 1.0076 0.0000 -10 7 0 0.0000 1.3416 0.7254 0.0000 -9 7 0 0.9814 1.8763 -0.9800 0.0000 -8 7 0 4.4611 0.2520 -5.0264 0.0000 -7 7 0 10.3911 0.2653 -10.7510 0.0000 -6 7 0 14.8544 0.4216 -14.6128 0.0000 -5 7 0 20.3810 0.4739 -20.7642 0.0000 -4 7 0 19.5107 0.8372 -18.7603 0.0000 -3 7 0 45.8391 2.6301 -42.9628 0.0000 -2 7 0 28.6067 2.1646 -28.3699 0.0000 -1 7 0 22.7135 1.7404 -21.6958 0.0000 0 7 0 24.4123 1.7574 -23.8551 0.0000 1 7 0 8.8393 0.2180 -9.0614 0.0000 2 7 0 17.9375 1.8955 -17.1234 0.0000 3 7 0 7.5657 0.4609 -7.3055 0.0000 4 7 0 2.0941 1.2311 -1.2956 0.0000 5 7 0 5.0531 0.6720 -4.5769 0.0000 6 7 0 0.4186 1.5106 -0.1274 0.0000 7 7 0 1.1929 1.5965 0.1352 0.0000 8 7 0 1.4901 1.7070 -1.1460 0.0000 -14 8 0 6.7739 0.3488 -5.9705 0.0000 -13 8 0 2.5547 1.5806 -3.3586 0.0000 -12 8 0 4.7513 0.4724 -4.5344 0.0000 -11 8 0 8.1827 0.2720 -7.9255 0.0000 -10 8 0 5.5291 0.2641 -5.4276 0.0000 -9 8 0 9.9708 0.2473 -9.4432 0.0000 -8 8 0 13.4074 0.2806 -14.6684 0.0000 -7 8 0 7.0356 0.2054 -7.3056 0.0000 -6 8 0 12.9092 0.4194 -12.3732 0.0000 -5 8 0 6.3206 0.3666 -6.3512 0.0000 -4 8 0 9.9153 0.7335 10.4860 0.0000 -3 8 0 3.6548 0.2926 -3.5387 0.0000 -2 8 0 16.0032 0.7971 14.6636 0.0000 -1 8 0 15.2435 1.8407 15.1579 0.0000 0 8 0 4.6380 0.6035 5.1301 0.0000 1 8 0 11.3151 0.9814 11.4904 0.0000 2 8 0 5.5199 0.4738 6.1990 0.0000 3 8 0 1.3921 1.3841 1.3478 0.0000 4 8 0 6.3650 0.5226 5.5784 0.0000 5 8 0 2.9136 1.2017 2.9372 0.0000 6 8 0 2.4691 1.4764 1.1379 0.0000 7 8 0 3.0976 1.5257 2.7498 0.0000 -14 9 0 2.8102 1.9936 3.2956 0.0000 -13 9 0 3.8555 1.0561 3.2744 0.0000 -12 9 0 0.0000 1.5850 2.4482 0.0000 -11 9 0 1.2778 1.5335 2.5547 0.0000 -10 9 0 6.7549 0.2521 6.0511 0.0000 -9 9 0 3.6363 0.4649 3.5171 0.0000 -8 9 0 10.8175 0.5154 11.3060 0.0000 -7 9 0 21.9126 0.8198 22.1746 0.0000 -6 9 0 20.0695 0.6459 20.7810 0.0000 -5 9 0 13.5373 0.2668 13.7453 0.0000 -4 9 0 0.8528 1.4240 1.3055 0.0000 -3 9 0 10.8586 0.3697 10.3468 0.0000 -2 9 0 19.2079 0.9579 18.2669 0.0000 -1 9 0 8.7960 0.4695 9.5518 0.0000 0 9 0 3.8940 0.4357 -3.8850 0.0000 1 9 0 1.4024 1.5857 -1.9404 0.0000 2 9 0 1.7868 1.4256 2.6328 0.0000 3 9 0 1.7054 1.4984 1.9922 0.0000 4 9 0 1.6514 1.9232 0.7315 0.0000 5 9 0 1.4589 1.6180 -0.1835 0.0000 6 9 0 2.7144 1.5691 -0.7372 0.0000 -13 10 0 0.4629 1.6747 0.4939 0.0000 -12 10 0 0.9522 1.9896 1.3733 0.0000 -11 10 0 2.2286 1.4922 1.5888 0.0000 -10 10 0 3.3706 1.1435 1.1965 0.0000 -9 10 0 2.2657 1.2735 -0.6114 0.0000 -8 10 0 2.9306 1.6518 -3.2744 0.0000 -7 10 0 0.4246 1.7922 0.6128 0.0000 -6 10 0 5.4015 0.2552 -5.8071 0.0000 -5 10 0 12.5069 0.9649 -12.2536 0.0000 -4 10 0 3.9486 0.7465 -3.9480 0.0000 -3 10 0 12.8329 0.9904 -12.0539 0.0000 -2 10 0 13.6007 0.5567 -13.3890 0.0000 -1 10 0 9.0672 0.4175 -8.6707 0.0000 0 10 0 8.1355 0.6035 -7.8180 0.0000 1 10 0 2.3107 1.3601 -2.1853 0.0000 2 10 0 5.1701 0.7544 -4.6796 0.0000 3 10 0 5.4818 0.4855 -4.5226 0.0000 4 10 0 0.0000 1.6863 -0.5010 0.0000 5 10 0 3.2434 1.3307 -1.8684 0.0000 -13 11 0 3.5734 1.1712 -2.6247 0.0000 -12 11 0 4.1047 0.9485 -3.6088 0.0000 -11 11 0 4.9846 0.3807 -5.2636 0.0000 -10 11 0 5.0278 0.3418 -4.8185 0.0000 -9 11 0 3.4065 0.8419 -2.1907 0.0000 -8 11 0 6.0163 0.2749 -5.4375 0.0000 -7 11 0 0.0000 1.4208 -1.3625 0.0000 -6 11 0 7.4148 0.2878 -7.8633 0.0000 -5 11 0 6.2866 1.0109 -5.7588 0.0000 -4 11 0 0.5831 1.4606 1.7697 0.0000 -3 11 0 2.7029 1.0823 3.2526 0.0000 -2 11 0 5.8623 0.7083 5.7449 0.0000 -1 11 0 3.2227 0.9965 2.9274 0.0000 0 11 0 1.4342 1.5253 1.6602 0.0000 1 11 0 5.5898 0.8127 5.0518 0.0000 2 11 0 4.7483 0.5125 4.4405 0.0000 3 11 0 3.2228 1.7512 1.7708 0.0000 4 11 0 1.7807 1.7897 2.7354 0.0000 -12 12 0 3.3674 1.2508 3.2600 0.0000 -11 12 0 5.2655 0.3789 4.4958 0.0000 -10 12 0 7.0043 0.3669 7.0994 0.0000 -9 12 0 5.6050 1.0356 5.6640 0.0000 -8 12 0 4.5593 0.4911 4.9230 0.0000 -7 12 0 11.1715 0.9303 10.5067 0.0000 -6 12 0 0.0000 1.5651 2.3587 0.0000 -5 12 0 3.6092 1.4811 3.1853 0.0000 -4 12 0 5.9374 0.3748 5.9591 0.0000 -3 12 0 3.6767 1.2106 3.5498 0.0000 -2 12 0 0.0000 1.7183 1.9022 0.0000 -1 12 0 2.4798 1.4376 1.7108 0.0000 0 12 0 0.0000 2.2353 0.3976 0.0000 1 12 0 2.0397 1.6891 -0.6398 0.0000 2 12 0 2.8133 1.5292 -0.4930 0.0000 -12 13 0 0.0000 1.7695 0.1417 0.0000 -11 13 0 1.6470 1.7263 -1.8248 0.0000 -10 13 0 2.8855 1.4545 -4.3342 0.0000 -9 13 0 3.9130 1.0730 -4.5056 0.0000 -8 13 0 4.7042 0.8549 -5.2609 0.0000 -7 13 0 4.7834 1.5396 -5.2967 0.0000 -6 13 0 6.4670 0.5428 -5.7487 0.0000 -5 13 0 4.7033 0.6488 -2.9879 0.0000 -4 13 0 3.2812 1.1016 -1.8952 0.0000 -3 13 0 5.1621 0.4855 -5.0292 0.0000 -2 13 0 4.3660 0.9332 -4.2068 0.0000 -1 13 0 0.9809 2.4632 -3.4578 0.0000 0 13 0 0.0000 1.9190 -1.5615 0.0000 1 13 0 0.0000 1.7985 -1.5190 0.0000 -10 14 0 0.0000 1.7396 -0.6001 0.0000 -9 14 0 2.6303 1.6393 1.1904 0.0000 -8 14 0 0.0000 2.1578 0.8426 0.0000 -7 14 0 1.6477 1.7581 1.2275 0.0000 -6 14 0 0.0000 2.0458 0.1825 0.0000 -5 14 0 2.2493 1.7747 1.6521 0.0000 -4 14 0 2.3101 1.7479 2.8149 0.0000 -3 14 0 2.3821 2.1727 2.1662 0.0000 -2 14 0 3.3381 1.3459 2.0365 0.0000 -1 14 0 3.2943 1.7689 2.6026 0.0000 -8 15 0 0.0000 1.8354 1.1141 0.0000 -7 15 0 2.2482 1.8982 2.2746 0.0000 -6 15 0 3.0961 2.2098 2.2992 0.0000 -5 15 0 0.0000 1.8212 1.4707 0.0000 4 -15 1 3.3161 2.1170 3.1590 0.0000 5 -15 1 0.0000 2.2353 1.3953 0.0000 6 -15 1 1.7025 2.2997 0.5660 0.0000 7 -15 1 0.0000 2.2997 -0.4035 0.0000 8 -15 1 1.4572 2.2353 2.0928 0.0000 1 -14 1 1.7974 2.1540 -1.7487 0.0000 2 -14 1 3.6951 1.7757 -2.2093 0.0000 3 -14 1 0.0000 2.1313 -1.6489 0.0000 4 -14 1 0.0000 2.1006 -1.8838 0.0000 5 -14 1 4.4163 1.4961 -4.0231 0.0000 6 -14 1 0.2211 2.1913 -0.0566 0.0000 7 -14 1 3.8880 1.5460 -2.8937 0.0000 8 -14 1 5.9984 0.5661 -6.2887 0.0000 9 -14 1 5.7026 0.5713 -4.6818 0.0000 10 -14 1 0.0000 2.0458 -1.8006 0.0000 -1 -13 1 0.0000 2.2134 -2.5507 0.0000 0 -13 1 4.1332 1.5320 -3.8341 0.0000 1 -13 1 0.0000 1.9896 -1.4396 0.0000 2 -13 1 3.7750 1.4950 2.9666 0.0000 3 -13 1 2.9024 1.8971 -1.4648 0.0000 4 -13 1 4.2239 1.3253 -2.8900 0.0000 5 -13 1 0.0000 2.0929 -3.4054 0.0000 6 -13 1 3.5387 1.6597 1.9144 0.0000 7 -13 1 3.1732 1.6340 2.4320 0.0000 8 -13 1 6.8220 0.4372 6.3904 0.0000 9 -13 1 4.7593 1.2340 4.2645 0.0000 10 -13 1 4.3467 1.3723 3.9834 0.0000 11 -13 1 0.8909 2.0299 1.9329 0.0000 12 -13 1 2.3476 2.0851 0.6966 0.0000 -2 -12 1 2.8591 2.1313 3.0153 0.0000 -1 -12 1 3.4903 1.6959 4.4165 0.0000 0 -12 1 0.0000 2.0058 3.3218 0.0000 1 -12 1 3.3651 1.5545 2.1124 0.0000 2 -12 1 5.7588 0.4781 5.7946 0.0000 3 -12 1 6.4782 0.4250 6.4144 0.0000 4 -12 1 3.1279 1.6723 3.6988 0.0000 5 -12 1 4.8706 1.1682 3.7882 0.0000 6 -12 1 6.5945 0.4175 6.6607 0.0000 7 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