# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' asiri2 in C 2/c' _shelx_refln_list_code 3 _shelx_F_calc_maximum 361.99 _exptl_crystal_F_000 1216.00 _reflns_d_resolution_high 0.7362 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 14.7490 _cell_length_b 4.9850 _cell_length_c 36.7500 _cell_angle_alpha 90.000 _cell_angle_beta 91.305 _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 0 167.3636 2.1825 -158.0276 0.0000 4 0 0 56.2073 0.7661 -59.7099 0.0000 6 0 0 179.3363 2.3187 -163.5628 0.0000 8 0 0 72.2628 1.0497 69.8016 0.0000 10 0 0 49.3868 0.7551 44.9659 0.0000 12 0 0 24.6504 0.5840 -21.8081 0.0000 14 0 0 49.6090 1.0695 -53.9219 0.0000 16 0 0 21.2102 0.8666 23.7448 0.0000 18 0 0 7.2943 1.4028 7.1611 0.0000 20 0 0 36.0576 1.4982 35.6869 0.0000 1 1 0 55.2640 0.5246 57.4499 0.0000 3 1 0 59.8710 0.5731 -62.9899 0.0000 5 1 0 38.4874 0.4108 -38.7290 0.0000 9 1 0 27.5561 0.3859 28.4556 0.0000 11 1 0 3.6726 0.9299 -2.3017 0.0000 13 1 0 9.6458 0.8285 9.7715 0.0000 15 1 0 19.0208 0.6078 -17.9316 0.0000 17 1 0 9.9808 0.8231 8.3905 0.0000 19 1 0 10.3317 1.0536 -8.2392 0.0000 0 2 0 62.2281 1.0517 -64.4404 0.0000 2 2 0 96.7009 1.1001 -92.9541 0.0000 4 2 0 27.3897 0.3512 -26.4824 0.0000 6 2 0 20.4371 0.3429 18.2628 0.0000 8 2 0 4.8301 0.7592 2.7099 0.0000 10 2 0 5.1171 1.1015 1.9895 0.0000 12 2 0 9.6381 0.7316 8.3056 0.0000 14 2 0 6.4486 0.9289 5.9742 0.0000 16 2 0 10.9386 1.1890 -9.2484 0.0000 18 2 0 3.3051 2.2540 1.5342 0.0000 1 3 0 21.2460 0.6488 -20.5064 0.0000 5 3 0 78.1487 0.7578 76.2313 0.0000 7 3 0 4.1333 0.9900 3.9674 0.0000 9 3 0 55.7234 0.6017 -56.2355 0.0000 11 3 0 36.0434 0.4932 -37.5844 0.0000 13 3 0 20.1526 0.5602 19.3006 0.0000 15 3 0 29.0779 0.6340 29.8552 0.0000 17 3 0 9.8475 1.0547 -11.4907 0.0000 0 4 0 2.8610 2.4079 3.8454 0.0000 2 4 0 1.7585 1.6574 0.8704 0.0000 4 4 0 27.1402 0.5375 27.4540 0.0000 6 4 0 19.0502 0.5495 19.5572 0.0000 8 4 0 5.0084 1.2131 5.1644 0.0000 10 4 0 13.8421 0.6424 -14.5230 0.0000 12 4 0 4.0190 1.7285 0.4014 0.0000 14 4 0 2.1905 2.6423 3.2093 0.0000 16 4 0 3.3036 3.0903 -2.1569 0.0000 1 5 0 6.3429 0.9678 3.4717 0.0000 3 5 0 3.4954 1.4708 -4.2277 0.0000 5 5 0 7.7057 0.8562 -7.6980 0.0000 7 5 0 16.8550 0.6434 17.3059 0.0000 9 5 0 4.5993 1.3213 4.8719 0.0000 11 5 0 3.6023 2.2641 -2.6488 0.0000 13 5 0 5.9657 1.5424 3.1652 0.0000 0 6 0 36.4836 0.9701 36.5892 0.0000 2 6 0 8.0197 1.3022 7.0951 0.0000 4 6 0 35.5604 0.6877 -37.9049 0.0000 6 6 0 23.9516 0.6860 -25.3368 0.0000 8 6 0 16.2173 0.7490 16.0580 0.0000 -19 1 1 8.0776 1.1392 -7.0760 0.0000 -17 1 1 14.2618 0.7064 15.2336 0.0000 -15 1 1 21.5508 0.5921 21.1072 0.0000 -13 1 1 14.1076 0.6063 13.5525 0.0000 -11 1 1 16.8848 0.3934 17.0334 0.0000 -9 1 1 21.3360 0.3652 19.2359 0.0000 -7 1 1 18.8996 0.3306 20.7080 0.0000 -5 1 1 14.0657 0.3476 13.7599 0.0000 -3 1 1 2.1785 1.4853 -5.0025 0.0000 -1 1 1 83.1945 0.7711 82.0865 0.0000 1 1 1 9.1833 0.5758 10.6301 0.0000 5 1 1 96.5145 0.9894 -96.8667 0.0000 7 1 1 79.9004 0.7629 -74.0466 0.0000 9 1 1 13.0914 0.3962 -13.2908 0.0000 11 1 1 15.4604 0.4122 13.9519 0.0000 13 1 1 32.8863 0.5405 -33.9631 0.0000 15 1 1 6.6125 0.9483 -7.3158 0.0000 17 1 1 1.8547 1.9777 -1.9352 0.0000 19 1 1 18.6518 1.0606 15.9287 0.0000 -18 2 1 11.9819 1.0393 -10.8558 0.0000 -16 2 1 22.8561 0.6256 21.2777 0.0000 -14 2 1 10.3580 0.7394 11.1239 0.0000 -12 2 1 27.3573 0.5638 27.3098 0.0000 -10 2 1 60.6723 0.6283 -62.2101 0.0000 -8 2 1 28.6260 0.3958 29.1078 0.0000 -6 2 1 24.4175 0.3566 24.4814 0.0000 -4 2 1 10.1789 0.6544 -10.2779 0.0000 -2 2 1 60.5857 0.6551 -62.3438 0.0000 0 2 1 23.6091 0.7174 24.2654 0.0000 2 2 1 59.6852 0.5834 61.0717 0.0000 4 2 1 27.4262 0.3507 -27.7046 0.0000 6 2 1 17.6512 0.5499 -16.9776 0.0000 8 2 1 12.6225 0.5184 -12.4838 0.0000 10 2 1 13.3622 0.6780 12.9206 0.0000 12 2 1 17.6967 0.4983 17.1600 0.0000 14 2 1 10.8403 0.6980 -10.5813 0.0000 16 2 1 6.3749 1.0298 -7.3481 0.0000 18 2 1 13.5993 0.9260 -12.7186 0.0000 -17 3 1 5.7403 1.3756 -4.8042 0.0000 -13 3 1 55.8774 0.7767 -54.1655 0.0000 -11 3 1 26.4407 0.8554 24.9022 0.0000 -9 3 1 60.4470 0.6360 -61.3265 0.0000 -7 3 1 36.5449 0.4513 35.6456 0.0000 -5 3 1 27.6505 0.4088 -28.3265 0.0000 -3 3 1 3.1440 0.9036 1.2472 0.0000 -1 3 1 26.7797 0.4771 26.9733 0.0000 1 3 1 25.6709 0.4936 23.5996 0.0000 5 3 1 43.7751 0.4845 42.5113 0.0000 7 3 1 41.4525 0.4841 -40.5363 0.0000 9 3 1 62.3481 0.6513 63.2921 0.0000 13 3 1 0.0000 2.3221 -0.0860 0.0000 15 3 1 24.3615 0.6280 23.4826 0.0000 17 3 1 11.6421 0.9674 -8.7919 0.0000 -16 4 1 10.0477 1.8242 -10.2780 0.0000 -14 4 1 14.1380 1.0848 -13.2725 0.0000 -12 4 1 4.2622 1.7205 3.9767 0.0000 -10 4 1 14.3323 0.6341 12.9802 0.0000 -8 4 1 3.4414 1.4052 3.0427 0.0000 -6 4 1 12.1922 0.6206 -11.5672 0.0000 -4 4 1 5.4244 0.9020 -3.0323 0.0000 -2 4 1 7.1004 0.7473 6.9959 0.0000 0 4 1 16.4570 0.5276 -16.0506 0.0000 2 4 1 2.7654 1.8630 1.7390 0.0000 4 4 1 4.9266 1.0010 -3.7004 0.0000 6 4 1 27.4464 0.5530 27.0927 0.0000 8 4 1 3.9204 1.4253 -3.7737 0.0000 10 4 1 2.4602 1.9596 1.1661 0.0000 12 4 1 8.9233 1.1119 -8.7040 0.0000 14 4 1 6.6339 1.5715 -7.6070 0.0000 16 4 1 4.3703 3.1988 7.2653 0.0000 -13 5 1 27.6423 1.1440 25.7244 0.0000 -11 5 1 14.7432 0.8902 14.2272 0.0000 -9 5 1 1.4169 1.9663 -0.8627 0.0000 -7 5 1 12.6422 0.7051 12.8768 0.0000 -5 5 1 1.7760 1.8480 -1.4414 0.0000 -3 5 1 0.0000 1.7648 -0.1440 0.0000 -1 5 1 18.7031 0.5984 -18.9313 0.0000 1 5 1 19.7857 0.7108 -18.2320 0.0000 3 5 1 6.6675 1.0478 6.3507 0.0000 5 5 1 9.1214 0.7879 8.5256 0.0000 7 5 1 19.1655 0.6219 19.1106 0.0000 9 5 1 18.7130 0.6474 -20.0005 0.0000 11 5 1 27.7525 0.7621 -26.5890 0.0000 13 5 1 5.8969 1.5297 4.5513 0.0000 -8 6 1 2.9810 2.1477 -1.9607 0.0000 -6 6 1 2.8999 2.1599 -0.9893 0.0000 -4 6 1 21.9571 0.6748 19.8953 0.0000 -2 6 1 0.8720 2.6418 -0.6892 0.0000 0 6 1 14.8268 0.7374 13.4271 0.0000 2 6 1 17.5800 0.6992 -17.1263 0.0000 4 6 1 5.0572 1.3577 2.9035 0.0000 6 6 1 16.0252 0.7278 -16.5233 0.0000 8 6 1 3.0822 2.1507 1.8547 0.0000 -20 0 2 27.5663 1.4698 27.1147 0.0000 -18 0 2 2.3105 2.3519 -1.4189 0.0000 -16 0 2 7.1335 1.3841 4.7341 0.0000 -14 0 2 13.2847 0.8975 -11.2558 0.0000 -12 0 2 2.9980 2.1852 -5.2005 0.0000 -10 0 2 49.0861 0.7482 46.9500 0.0000 -8 0 2 89.1578 1.1970 84.3655 0.0000 -6 0 2 169.6554 2.1963 -166.1409 0.0000 -4 0 2 73.4353 0.9731 69.5458 0.0000 -2 0 2 27.7712 0.5031 27.8322 0.0000 2 0 2 211.8835 2.7471 200.7830 0.0000 4 0 2 8.1168 0.4803 7.1426 0.0000 6 0 2 156.5021 2.0286 148.8061 0.0000 8 0 2 143.3283 1.8720 -128.4705 0.0000 10 0 2 8.4673 0.7236 7.3055 0.0000 12 0 2 14.9250 0.9183 -11.5331 0.0000 14 0 2 46.1348 1.0873 -51.2808 0.0000 16 0 2 1.1110 2.2466 2.1787 0.0000 18 0 2 12.4162 1.6316 13.1365 0.0000 -19 1 2 9.9892 1.0212 -8.1575 0.0000 -17 1 2 8.3522 0.8937 -7.5042 0.0000 -15 1 2 28.0762 0.5995 -28.7645 0.0000 -13 1 2 5.0453 1.0251 6.0119 0.0000 -11 1 2 18.9821 0.3864 21.7038 0.0000 -9 1 2 5.5067 0.5722 5.6329 0.0000 -7 1 2 13.4059 0.5524 11.9755 0.0000 -5 1 2 37.5447 0.4036 -40.1773 0.0000 -3 1 2 66.7054 0.6943 62.8301 0.0000 1 1 2 77.2908 0.7179 -76.6633 0.0000 3 1 2 46.3777 0.5058 -45.0587 0.0000 5 1 2 10.4678 0.7256 8.8922 0.0000 7 1 2 34.7876 0.5043 31.6626 0.0000 9 1 2 3.9096 1.0299 -3.8938 0.0000 11 1 2 1.3264 1.4998 -2.0858 0.0000 13 1 2 4.7721 0.9551 4.2059 0.0000 15 1 2 0.0000 1.8468 0.1246 0.0000 17 1 2 7.6711 1.1317 7.9813 0.0000 19 1 2 8.7180 2.3237 -7.7331 0.0000 -18 2 2 11.0079 1.0038 -9.8198 0.0000 -16 2 2 10.0321 0.8115 10.4161 0.0000 -14 2 2 2.7450 1.8387 -1.0063 0.0000 -12 2 2 14.8081 0.6176 -14.3443 0.0000 -10 2 2 13.5689 1.2613 -9.9106 0.0000 -8 2 2 6.3721 0.7673 -5.4927 0.0000 -6 2 2 19.3499 0.3430 20.1706 0.0000 -4 2 2 55.4451 0.5836 -52.2333 0.0000 -2 2 2 42.4019 0.4367 -43.5860 0.0000 0 2 2 67.8754 0.7562 -68.4424 0.0000 4 2 2 19.4993 0.3200 -20.6490 0.0000 6 2 2 19.5178 0.3455 -20.6328 0.0000 8 2 2 36.0965 0.5042 -37.8842 0.0000 10 2 2 54.9151 0.5866 56.7452 0.0000 12 2 2 29.7643 0.5036 29.9312 0.0000 14 2 2 2.3383 1.8398 -0.4301 0.0000 16 2 2 7.4171 1.0996 -7.3095 0.0000 18 2 2 1.3441 2.2311 3.7818 0.0000 -17 3 2 12.7567 0.7927 11.8756 0.0000 -15 3 2 35.8264 0.6661 35.1635 0.0000 -13 3 2 47.3767 0.7097 46.6677 0.0000 -11 3 2 55.5718 0.6751 -57.3930 0.0000 -9 3 2 40.7875 0.4967 -40.3175 0.0000 -7 3 2 20.9940 0.4834 -20.8728 0.0000 -5 3 2 21.8990 0.3678 22.2196 0.0000 -3 3 2 34.3671 0.4571 34.1582 0.0000 -1 3 2 16.5738 0.5393 -17.1508 0.0000 1 3 2 52.4693 0.5929 -49.2056 0.0000 3 3 2 121.6955 1.1296 118.3170 0.0000 5 3 2 3.5421 1.9826 -0.4051 0.0000 7 3 2 7.8002 0.5623 -6.3289 0.0000 9 3 2 82.9393 0.8163 -84.9464 0.0000 11 3 2 42.6783 0.5740 43.4203 0.0000 13 3 2 8.9260 0.9122 -9.6140 0.0000 15 3 2 2.4501 2.2108 1.1390 0.0000 17 3 2 4.4509 1.7741 3.5662 0.0000 -16 4 2 5.3525 2.7035 -4.1338 0.0000 -14 4 2 4.6426 2.1893 3.0647 0.0000 -12 4 2 11.8647 0.8754 10.6457 0.0000 -10 4 2 16.3496 0.6115 -15.3080 0.0000 -8 4 2 9.7737 0.6947 8.5701 0.0000 -6 4 2 16.5384 0.6569 16.6193 0.0000 -4 4 2 24.9292 0.5318 25.3308 0.0000 -2 4 2 18.8747 0.5234 20.1029 0.0000 0 4 2 10.5644 0.7513 10.8404 0.0000 2 4 2 4.9518 0.9215 4.2810 0.0000 4 4 2 16.4282 0.5567 17.1189 0.0000 6 4 2 11.6182 0.6366 -11.5822 0.0000 8 4 2 1.8673 1.8296 -2.5543 0.0000 10 4 2 3.9698 1.3491 1.6086 0.0000 12 4 2 6.2572 1.2206 6.4652 0.0000 14 4 2 13.6713 1.4818 -14.3325 0.0000 16 4 2 3.6935 2.9779 -2.2349 0.0000 -13 5 2 18.5049 1.5118 16.3967 0.0000 -11 5 2 2.6790 3.0868 2.7385 0.0000 -9 5 2 5.6301 1.1161 -4.8785 0.0000 -7 5 2 12.0847 0.9102 12.3640 0.0000 -5 5 2 7.0702 0.9158 7.4293 0.0000 -3 5 2 13.0181 0.6571 12.9079 0.0000 -1 5 2 5.1117 1.1063 1.1797 0.0000 1 5 2 51.3731 0.7400 -51.0134 0.0000 3 5 2 12.4153 0.6757 12.1934 0.0000 5 5 2 11.9200 0.8878 11.8074 0.0000 7 5 2 13.5516 0.8140 13.3109 0.0000 9 5 2 3.9632 1.5222 1.1757 0.0000 11 5 2 4.7956 1.7168 1.0864 0.0000 13 5 2 7.0595 1.6342 -7.2636 0.0000 -8 6 2 0.7003 2.0929 1.4572 0.0000 -6 6 2 2.8700 2.1157 -3.1322 0.0000 -4 6 2 43.4070 0.7298 -43.6103 0.0000 -2 6 2 21.6164 0.7987 21.4901 0.0000 0 6 2 28.7147 0.6499 -29.0264 0.0000 2 6 2 14.0374 0.7382 15.5085 0.0000 4 6 2 2.6271 2.4707 3.8290 0.0000 6 6 2 6.2355 1.1603 -5.9960 0.0000 8 6 2 6.1936 1.2574 -6.4055 0.0000 -19 1 3 3.9363 1.6430 1.5463 0.0000 -17 1 3 26.3264 0.6393 28.6599 0.0000 -15 1 3 4.9208 1.1763 3.1763 0.0000 -13 1 3 3.2226 1.4289 2.3316 0.0000 -11 1 3 17.1348 0.4551 16.1088 0.0000 -9 1 3 37.5817 0.5423 38.6526 0.0000 -7 1 3 66.5871 0.6495 68.0136 0.0000 -5 1 3 33.3514 0.3753 -37.7557 0.0000 -3 1 3 172.0693 1.5704 -169.7114 0.0000 -1 1 3 50.6397 0.4896 -47.6607 0.0000 1 1 3 85.3899 0.7897 85.4803 0.0000 3 1 3 58.2691 0.5593 59.4196 0.0000 5 1 3 63.3902 0.6735 -60.5602 0.0000 7 1 3 59.9156 0.6506 -54.2231 0.0000 9 1 3 19.4944 0.4463 -20.1614 0.0000 11 1 3 14.8683 0.4203 -13.2246 0.0000 13 1 3 13.5909 0.5385 -14.1126 0.0000 15 1 3 19.0202 0.5989 -20.4789 0.0000 17 1 3 8.6371 1.0318 -6.9772 0.0000 19 1 3 8.1602 2.0688 8.1700 0.0000 -18 2 3 5.0683 1.3870 -3.0460 0.0000 -16 2 3 4.4058 1.3793 2.2564 0.0000 -14 2 3 13.5174 0.7094 -13.6894 0.0000 -12 2 3 27.0612 0.7667 -27.4125 0.0000 -10 2 3 58.4147 1.0180 61.0051 0.0000 -8 2 3 18.9879 0.3863 17.9754 0.0000 -6 2 3 14.2730 0.3485 13.1290 0.0000 -4 2 3 113.6251 1.0543 -110.4749 0.0000 0 2 3 10.9625 0.5970 12.6193 0.0000 2 2 3 10.5107 0.3212 -11.3648 0.0000 4 2 3 30.7673 0.3726 -27.1929 0.0000 6 2 3 3.8054 0.6781 3.6244 0.0000 8 2 3 9.0791 0.4593 -8.8562 0.0000 10 2 3 27.1165 0.4322 27.2080 0.0000 12 2 3 15.9875 0.5352 14.2087 0.0000 14 2 3 21.1696 0.5164 -21.8107 0.0000 16 2 3 5.0726 1.3994 -5.0741 0.0000 18 2 3 6.7491 1.2862 -6.6249 0.0000 -17 3 3 15.0213 0.7520 -14.8251 0.0000 -15 3 3 10.9802 1.0431 10.3162 0.0000 -13 3 3 44.2542 0.6865 -44.1631 0.0000 -11 3 3 6.5366 1.3013 2.2425 0.0000 -9 3 3 20.9982 0.4197 -19.5332 0.0000 -7 3 3 18.3273 0.6787 -18.6711 0.0000 -5 3 3 26.5917 0.3784 25.0912 0.0000 -3 3 3 19.6273 0.3950 -18.3496 0.0000 -1 3 3 51.3347 0.7660 49.1839 0.0000 1 3 3 50.8273 0.7247 50.8741 0.0000 3 3 3 5.3525 1.2616 -4.7131 0.0000 5 3 3 11.7085 0.5896 11.1048 0.0000 7 3 3 11.1629 0.4380 10.8135 0.0000 11 3 3 49.7705 1.7033 48.1806 0.0000 13 3 3 18.2278 0.6086 -18.3214 0.0000 15 3 3 34.0299 0.7630 33.8780 0.0000 17 3 3 14.7643 0.8797 -12.5502 0.0000 -16 4 3 2.8593 2.6898 0.2872 0.0000 -14 4 3 7.8597 1.7797 7.9177 0.0000 -12 4 3 13.8231 0.8302 13.6070 0.0000 -10 4 3 19.9989 0.5873 -20.3572 0.0000 -8 4 3 14.6629 0.6285 -13.3269 0.0000 -6 4 3 8.4035 0.7274 -8.4060 0.0000 -4 4 3 20.7195 0.5354 20.2419 0.0000 -2 4 3 7.0986 0.7181 7.7913 0.0000 0 4 3 4.5271 1.0080 -0.0773 0.0000 2 4 3 4.4315 0.9876 4.4969 0.0000 4 4 3 5.5651 0.8792 -5.1702 0.0000 6 4 3 18.7290 0.5533 19.3107 0.0000 8 4 3 2.6010 1.8176 -3.0003 0.0000 10 4 3 14.8808 0.6301 -14.5990 0.0000 12 4 3 2.6598 2.1664 -0.4171 0.0000 14 4 3 2.0231 2.7393 -1.2544 0.0000 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