# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' expy2 in C2/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 226.60 _exptl_crystal_F_000 744.00 _reflns_d_resolution_high 0.7696 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 11.9588 _cell_length_b 10.6911 _cell_length_c 12.2574 _cell_angle_alpha 90.000 _cell_angle_beta 104.928 _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 4 0 0 55.6783 0.7883 -56.6695 0.0000 6 0 0 49.4632 0.7869 47.9532 0.0000 8 0 0 16.4454 0.5207 16.8113 0.0000 10 0 0 22.2762 0.5820 -22.5314 0.0000 12 0 0 8.0238 2.0017 -8.4805 0.0000 14 0 0 22.4826 1.2489 -20.7930 0.0000 3 1 0 45.2857 0.5068 44.3781 0.0000 5 1 0 27.2657 0.2964 27.3411 0.0000 7 1 0 2.7468 0.7769 2.0849 0.0000 9 1 0 18.6730 0.5850 -18.7101 0.0000 11 1 0 6.2169 1.2402 6.6102 0.0000 13 1 0 4.1218 2.7801 -5.6908 0.0000 2 2 0 35.3037 1.3956 37.6583 0.0000 4 2 0 22.9230 0.2582 21.0971 0.0000 6 2 0 35.2272 0.3807 -33.6764 0.0000 8 2 0 5.6932 0.5567 -5.8174 0.0000 10 2 0 19.5651 0.3829 -20.0426 0.0000 12 2 0 7.3910 1.3582 -8.0546 0.0000 14 2 0 10.0470 1.2835 11.3658 0.0000 1 3 0 39.5855 0.4232 40.6538 0.0000 3 3 0 57.0575 0.5359 58.8484 0.0000 5 3 0 8.2134 0.2806 -8.0053 0.0000 7 3 0 45.2072 0.5090 -44.9178 0.0000 9 3 0 0.0000 1.5972 0.2358 0.0000 11 3 0 11.3212 0.7319 -11.1854 0.0000 13 3 0 4.1224 2.7941 -0.4359 0.0000 0 4 0 106.4128 1.4509 -105.8722 0.0000 2 4 0 10.7418 0.2029 9.8479 0.0000 4 4 0 9.1865 0.2626 -9.0036 0.0000 6 4 0 14.4063 0.2833 13.9796 0.0000 8 4 0 22.4514 0.3552 -21.2188 0.0000 10 4 0 28.3280 0.7469 28.1672 0.0000 12 4 0 2.5894 2.6100 1.9561 0.0000 14 4 0 0.0000 3.1247 -1.6106 0.0000 1 5 0 8.4187 0.2561 -9.2862 0.0000 3 5 0 42.2334 0.4143 -41.1027 0.0000 5 5 0 20.3217 0.2985 -19.9616 0.0000 7 5 0 19.2519 0.3299 18.6935 0.0000 9 5 0 3.6060 1.2916 0.9964 0.0000 11 5 0 25.7243 0.6270 -25.2631 0.0000 13 5 0 5.3577 3.3977 5.3318 0.0000 0 6 0 25.7374 0.3953 24.9173 0.0000 2 6 0 11.9027 0.2647 -12.0938 0.0000 4 6 0 0.0000 1.3771 -1.2716 0.0000 6 6 0 14.8165 0.3661 -14.0656 0.0000 8 6 0 6.1122 0.8626 5.2816 0.0000 10 6 0 5.7505 1.4376 -4.8648 0.0000 12 6 0 6.0870 1.9979 5.2493 0.0000 1 7 0 13.8043 0.3312 13.7775 0.0000 3 7 0 40.8156 0.4830 -41.0942 0.0000 5 7 0 20.7030 0.3719 20.6583 0.0000 7 7 0 33.3216 0.5286 33.3653 0.0000 9 7 0 4.7144 1.4718 4.6265 0.0000 11 7 0 27.7334 0.7933 26.7449 0.0000 0 8 0 4.1579 1.0948 6.0331 0.0000 2 8 0 12.0921 0.3926 -12.3608 0.0000 4 8 0 48.1383 0.6527 48.2361 0.0000 6 8 0 13.3949 0.5889 12.5933 0.0000 8 8 0 1.8728 2.3282 -3.3622 0.0000 10 8 0 5.0961 1.9165 -2.9010 0.0000 12 8 0 6.0059 2.3047 6.6149 0.0000 1 9 0 53.1150 0.6727 -54.5585 0.0000 3 9 0 41.3038 0.5946 40.6225 0.0000 5 9 0 19.8680 0.5137 -19.5392 0.0000 7 9 0 18.4113 0.6032 -18.8122 0.0000 9 9 0 16.1232 0.7394 16.0175 0.0000 11 9 0 5.2220 2.8635 3.1203 0.0000 0 10 0 20.4306 0.6026 -20.1232 0.0000 2 10 0 8.7746 0.7110 -9.5971 0.0000 4 10 0 50.7361 0.7566 -52.1015 0.0000 6 10 0 4.7056 2.1262 -4.6408 0.0000 8 10 0 26.3794 1.5632 26.1516 0.0000 10 10 0 13.3635 2.0349 13.5594 0.0000 1 11 0 5.8322 1.1135 6.3707 0.0000 3 11 0 15.5067 0.6422 -16.0889 0.0000 5 11 0 18.4803 0.6104 18.2776 0.0000 7 11 0 0.0000 2.9166 -1.8068 0.0000 9 11 0 7.6568 1.9693 -5.7773 0.0000 0 12 0 7.3498 1.4054 -6.2360 0.0000 2 12 0 15.1989 0.5855 -13.5724 0.0000 4 12 0 19.1997 0.7175 -17.8340 0.0000 6 12 0 9.2004 1.9187 10.8367 0.0000 1 13 0 15.6569 0.7572 -14.0967 0.0000 3 13 0 8.8612 1.9960 -8.3682 0.0000 5 13 0 10.1810 1.7860 -8.8647 0.0000 -15 1 1 0.0000 3.8145 1.8329 0.0000 -13 1 1 9.2961 1.5377 -8.7258 0.0000 -11 1 1 26.7825 0.5592 -25.7039 0.0000 -9 1 1 16.9888 0.3944 -17.3177 0.0000 -7 1 1 6.0746 0.3720 5.5879 0.0000 -5 1 1 14.5041 0.2377 13.2055 0.0000 -3 1 1 68.2067 0.8263 68.3368 0.0000 5 1 1 8.1205 0.2007 8.7942 0.0000 7 1 1 41.2371 0.4282 -41.3625 0.0000 9 1 1 26.5588 0.4202 26.8036 0.0000 11 1 1 13.8664 0.7347 15.1120 0.0000 13 1 1 8.9222 1.5715 -9.1453 0.0000 -14 2 1 4.3800 2.8702 -5.0754 0.0000 -12 2 1 14.8606 0.9225 15.0229 0.0000 -10 2 1 16.5162 0.4303 -16.5061 0.0000 -8 2 1 31.6917 0.4641 31.4535 0.0000 -6 2 1 24.3347 0.3146 -24.3373 0.0000 -4 2 1 27.7517 0.3238 28.0542 0.0000 -2 2 1 32.2402 0.7549 37.8941 0.0000 2 2 1 67.3709 0.6674 -70.0719 0.0000 4 2 1 25.5909 0.2845 26.4997 0.0000 6 2 1 6.1369 0.3028 4.7882 0.0000 8 2 1 13.7657 0.2706 13.4004 0.0000 10 2 1 10.8988 0.5490 10.2271 0.0000 12 2 1 5.7181 2.1075 -6.7025 0.0000 14 2 1 4.4832 2.6587 1.5609 0.0000 -13 3 1 4.6661 2.4215 1.2345 0.0000 -11 3 1 4.4731 1.4503 5.1463 0.0000 -9 3 1 24.5758 0.4084 -23.8588 0.0000 -7 3 1 58.3108 0.7259 -58.6729 0.0000 -5 3 1 11.7774 0.2679 10.2282 0.0000 -3 3 1 18.5470 0.2274 -16.3091 0.0000 -1 3 1 19.6165 0.2867 18.5564 0.0000 1 3 1 35.5589 0.3522 36.3973 0.0000 3 3 1 44.1725 0.4320 45.3591 0.0000 5 3 1 18.4644 0.2407 18.8437 0.0000 7 3 1 4.9267 0.5125 4.3189 0.0000 9 3 1 18.7601 0.3439 -18.5962 0.0000 11 3 1 6.3440 1.3417 7.7126 0.0000 13 3 1 19.8772 0.7425 -19.8984 0.0000 -14 4 1 4.8102 2.8587 -2.8083 0.0000 -12 4 1 20.1080 0.7672 -20.5717 0.0000 -10 4 1 0.0000 2.0457 -3.0047 0.0000 -8 4 1 3.4622 0.9165 -4.2245 0.0000 -6 4 1 23.9809 0.3487 -23.9308 0.0000 -4 4 1 57.2290 0.5557 -56.4280 0.0000 -2 4 1 31.1894 0.3069 32.0088 0.0000 0 4 1 83.7105 0.8578 84.6714 0.0000 2 4 1 61.7015 0.5626 61.5944 0.0000 4 4 1 11.1738 0.2315 12.4681 0.0000 6 4 1 45.0077 0.5056 44.7216 0.0000 8 4 1 8.6055 0.4513 7.8065 0.0000 10 4 1 31.5486 0.6302 -31.3029 0.0000 12 4 1 0.0000 2.5804 -4.1356 0.0000 14 4 1 10.1383 2.0833 9.0551 0.0000 -13 5 1 5.6768 2.2768 0.0418 0.0000 -11 5 1 4.6284 1.7822 1.0254 0.0000 -9 5 1 0.0000 1.6946 0.2961 0.0000 -7 5 1 4.5328 0.9670 4.4668 0.0000 -5 5 1 19.6628 0.3079 -18.3489 0.0000 -3 5 1 25.1366 0.2749 23.5997 0.0000 -1 5 1 23.9492 0.2779 -23.9003 0.0000 1 5 1 31.7255 0.3376 31.3420 0.0000 3 5 1 36.8206 0.3685 -36.5023 0.0000 5 5 1 6.9396 0.4085 7.1661 0.0000 7 5 1 4.0019 0.8073 3.7010 0.0000 9 5 1 9.3782 0.7973 8.5931 0.0000 11 5 1 18.6887 0.7327 -18.5662 0.0000 13 5 1 13.7791 0.9824 12.8151 0.0000 -12 6 1 4.9553 3.2098 2.0111 0.0000 -10 6 1 0.0000 2.2481 1.4343 0.0000 -8 6 1 62.4428 0.8509 -61.1389 0.0000 -6 6 1 12.7528 0.5279 -12.4651 0.0000 -4 6 1 18.9255 0.3008 -20.7974 0.0000 -2 6 1 13.6526 0.2581 -13.3850 0.0000 0 6 1 2.6717 0.7770 3.9121 0.0000 2 6 1 23.4068 0.2822 25.0229 0.0000 4 6 1 10.2214 0.5646 -9.1974 0.0000 6 6 1 9.0196 0.4868 9.1299 0.0000 8 6 1 22.4969 0.4470 -22.5091 0.0000 10 6 1 9.2447 0.9255 -7.4151 0.0000 12 6 1 6.2522 1.7981 -3.9944 0.0000 -13 7 1 3.2187 3.2573 3.5943 0.0000 -11 7 1 13.4626 0.9652 -12.4517 0.0000 -9 7 1 5.5911 1.1163 -6.2931 0.0000 -7 7 1 3.7188 1.5203 1.1912 0.0000 -5 7 1 9.0289 0.5170 -9.4740 0.0000 -3 7 1 28.9129 0.4299 -27.4558 0.0000 -1 7 1 11.7812 0.3582 -12.2238 0.0000 1 7 1 11.7422 0.3244 12.0069 0.0000 3 7 1 4.0143 0.7558 3.6137 0.0000 5 7 1 10.2737 0.4618 10.9352 0.0000 7 7 1 22.5230 0.4617 -22.0096 0.0000 9 7 1 11.2422 0.6958 -11.1704 0.0000 11 7 1 0.0000 2.8098 3.0719 0.0000 -12 8 1 0.4346 3.2493 1.9333 0.0000 -10 8 1 7.5270 1.4442 -7.7079 0.0000 -8 8 1 17.0334 0.5909 16.8241 0.0000 -6 8 1 0.0000 2.0312 -1.7265 0.0000 -4 8 1 31.9853 0.4687 32.1864 0.0000 -2 8 1 17.5502 0.3764 17.6737 0.0000 0 8 1 35.5675 0.4611 -35.5305 0.0000 2 8 1 29.7957 0.4258 29.9655 0.0000 4 8 1 54.2654 0.8407 53.7828 0.0000 6 8 1 40.9039 0.6758 -40.3227 0.0000 8 8 1 13.4766 0.7665 13.3577 0.0000 10 8 1 26.3820 0.7851 26.1683 0.0000 -11 9 1 3.8208 3.0986 0.9036 0.0000 -9 9 1 3.4019 3.5345 -0.1131 0.0000 -7 9 1 11.5892 0.7489 -11.7212 0.0000 -5 9 1 22.8912 0.5093 -23.7156 0.0000 -3 9 1 15.0559 0.4282 14.7831 0.0000 -1 9 1 71.3959 1.1696 73.7694 0.0000 1 9 1 0.0000 1.7114 1.0872 0.0000 3 9 1 14.1034 0.4781 14.0464 0.0000 5 9 1 6.8583 1.3487 6.9083 0.0000 7 9 1 44.6032 0.8385 45.0356 0.0000 9 9 1 4.0763 2.6986 3.6399 0.0000 11 9 1 14.0121 1.2257 -14.0109 0.0000 -10 10 1 0.0000 3.0741 -3.5961 0.0000 -8 10 1 8.2713 1.5443 8.2188 0.0000 -6 10 1 11.6904 0.7511 11.9817 0.0000 -4 10 1 0.0000 2.1286 0.5005 0.0000 -2 10 1 28.9958 0.5014 -29.5525 0.0000 0 10 1 28.8961 0.4536 29.0089 0.0000 2 10 1 26.3990 0.4728 -27.0048 0.0000 4 10 1 26.3048 0.5346 -26.6254 0.0000 6 10 1 23.6648 0.5969 23.7348 0.0000 8 10 1 9.0703 1.1524 -9.2784 0.0000 10 10 1 9.2063 1.7455 -8.5177 0.0000 -9 11 1 4.1752 3.2318 6.2520 0.0000 -7 11 1 9.0908 1.4792 8.2390 0.0000 -5 11 1 21.1938 0.7504 20.6532 0.0000 -3 11 1 4.6463 1.5163 -5.6992 0.0000 -1 11 1 25.2814 0.4698 -27.5141 0.0000 1 11 1 2.7500 2.0479 2.6237 0.0000 3 11 1 0.0000 2.2187 -2.9523 0.0000 5 11 1 5.1212 1.9039 -5.3329 0.0000 7 11 1 6.3094 1.9304 -8.1860 0.0000 -6 12 1 0.0000 2.9128 1.7057 0.0000 -4 12 1 5.5002 1.9454 -4.6564 0.0000 -2 12 1 18.7741 0.5575 18.5918 0.0000 0 12 1 4.4477 1.6230 -5.6764 0.0000 2 12 1 8.9370 0.9155 7.9834 0.0000 4 12 1 3.8368 2.5759 -1.4944 0.0000 6 12 1 5.5604 3.0082 0.9357 0.0000 -5 13 1 8.0522 1.6640 9.9042 0.0000 -3 13 1 0.0000 2.7351 5.7300 0.0000 -1 13 1 35.9630 0.7154 -33.6266 0.0000 1 13 1 21.1101 0.6135 -19.4932 0.0000 3 13 1 13.9377 1.4592 -10.5521 0.0000 -14 0 2 10.8389 1.9488 -12.6580 0.0000 -12 0 2 2.7354 2.8956 -5.4504 0.0000 -10 0 2 30.5026 0.6756 30.7314 0.0000 -8 0 2 42.3165 1.9320 42.8497 0.0000 -6 0 2 92.7347 1.3480 93.4265 0.0000 -4 0 2 14.1278 0.3179 -15.3024 0.0000 2 0 2 25.1193 0.5617 -26.0887 0.0000 4 0 2 64.2208 0.8347 -65.1873 0.0000 6 0 2 222.7168 3.9700 -226.5962 0.0000 8 0 2 12.7116 0.3380 -12.4472 0.0000 10 0 2 37.7313 1.2741 37.5140 0.0000 12 0 2 17.1302 0.8906 -19.2205 0.0000 14 0 2 11.4580 3.7888 -14.2615 0.0000 -15 1 2 7.0740 2.5795 -0.7114 0.0000 -13 1 2 5.4615 5.1528 5.7060 0.0000 -11 1 2 9.3876 0.7539 9.5994 0.0000 -9 1 2 16.3315 0.4064 -16.3203 0.0000 -7 1 2 30.2108 0.3815 29.8873 0.0000 -5 1 2 17.8415 0.2615 -17.9704 0.0000 -3 1 2 32.7204 0.3383 30.8053 0.0000 -1 1 2 0.0000 0.5923 1.3461 0.0000 3 1 2 89.7272 0.8683 -89.8273 0.0000 5 1 2 30.5841 0.3009 31.9443 0.0000 7 1 2 15.7497 0.2176 -15.8008 0.0000 9 1 2 12.9606 0.3015 -13.0904 0.0000 11 1 2 5.8322 2.4630 -5.7090 0.0000 13 1 2 0.0000 2.9985 2.6957 0.0000 -14 2 2 4.4650 3.2376 5.0352 0.0000 -12 2 2 2.1656 2.3804 -3.8528 0.0000 -10 2 2 7.0475 0.6758 -7.4689 0.0000 -8 2 2 8.8393 0.7935 -6.6288 0.0000 -6 2 2 14.9104 0.2854 13.7958 0.0000 -4 2 2 86.2462 0.8812 85.9203 0.0000 -2 2 2 10.9144 0.2666 9.4445 0.0000 0 2 2 17.9944 0.7006 19.6034 0.0000 2 2 2 2.1846 0.3820 -0.9544 0.0000 4 2 2 18.0958 0.2121 -18.3259 0.0000 6 2 2 64.2051 0.6251 61.1601 0.0000 8 2 2 5.6732 0.4983 -4.6238 0.0000 10 2 2 14.8566 0.6029 -14.2949 0.0000 12 2 2 15.3012 0.7644 16.9152 0.0000 14 2 2 0.0000 3.3420 4.1243 0.0000 -15 3 2 6.1537 3.8874 -6.6561 0.0000 -13 3 2 12.9836 0.9967 -14.2221 0.0000 -11 3 2 6.4351 1.0788 -6.4852 0.0000 -9 3 2 46.4577 0.6348 47.0561 0.0000 -7 3 2 8.6455 0.5254 -7.1673 0.0000 -5 3 2 47.5313 0.5067 47.8485 0.0000 -3 3 2 40.7291 0.4052 40.4444 0.0000 -1 3 2 57.6141 0.5735 57.6825 0.0000 1 3 2 47.1299 0.4856 -47.0548 0.0000 3 3 2 4.8714 0.3001 2.9405 0.0000 5 3 2 69.9166 0.7124 -71.0847 0.0000 7 3 2 6.0311 0.4087 6.4933 0.0000 9 3 2 7.0921 0.4870 -7.1037 0.0000 11 3 2 4.5668 1.7372 2.0877 0.0000 13 3 2 13.4837 1.2793 12.9985 0.0000 -14 4 2 6.5394 2.1547 -3.5731 0.0000 -12 4 2 4.3942 2.2202 0.3738 0.0000 -10 4 2 7.1501 2.1940 -6.8542 0.0000 -8 4 2 12.0002 0.3731 10.9278 0.0000 -6 4 2 43.4397 0.5396 -42.3809 0.0000 -4 4 2 32.4969 0.3532 -32.0026 0.0000 -2 4 2 30.3804 0.3255 29.4242 0.0000 0 4 2 15.9808 0.2286 -14.8594 0.0000 2 4 2 20.3217 0.2586 21.6797 0.0000 4 4 2 12.8906 0.2164 12.6521 0.0000 6 4 2 23.3054 0.3114 22.9047 0.0000 8 4 2 7.0883 0.4978 6.5988 0.0000 10 4 2 3.5387 2.2459 -3.5301 0.0000 12 4 2 8.2113 1.1973 -9.1332 0.0000 -13 5 2 5.4767 2.3606 4.2504 0.0000 -11 5 2 10.4800 0.8224 -11.1264 0.0000 -9 5 2 18.3434 0.4011 -19.4072 0.0000 -7 5 2 1.6847 1.7316 0.6160 0.0000 -5 5 2 64.6037 0.7259 61.8959 0.0000 -3 5 2 20.0822 0.2559 -18.4556 0.0000 -1 5 2 23.9604 0.2764 -21.5355 0.0000 1 5 2 31.3262 0.3404 30.6345 0.0000 3 5 2 40.2561 0.4096 39.8187 0.0000 5 5 2 2.8900 0.8786 2.9046 0.0000 7 5 2 7.3739 0.4603 7.1906 0.0000 9 5 2 11.6843 0.5599 11.9094 0.0000 11 5 2 15.6229 1.4857 14.9801 0.0000 13 5 2 9.6059 2.2973 -10.9730 0.0000 -12 6 2 1.8151 2.6946 1.8182 0.0000 -10 6 2 3.3466 2.1276 0.5532 0.0000 -8 6 2 4.4269 1.2273 2.6830 0.0000 -6 6 2 14.4917 0.4139 14.3761 0.0000 -4 6 2 15.1594 0.3450 -15.2640 0.0000 -2 6 2 4.6279 0.5422 -4.0555 0.0000 0 6 2 43.5196 0.4410 40.9613 0.0000 2 6 2 12.3945 0.3382 -12.8776 0.0000 4 6 2 1.8869 1.4210 -1.0820 0.0000 6 6 2 6.9639 0.5108 6.5653 0.0000 8 6 2 7.3341 1.1388 -7.4060 0.0000 10 6 2 6.3826 1.8990 6.9998 0.0000 12 6 2 8.9042 1.3106 9.3633 0.0000 -13 7 2 2.7257 3.2726 2.8038 0.0000 -11 7 2 18.1940 0.7209 18.8600 0.0000 -9 7 2 16.0028 0.5997 -15.8822 0.0000 -7 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