# # Unique observed reflections after correcting # for dispersion and merging Friedel opposites # data_I _shelx_title ' Mn35BrsalRRchxn-re' _shelx_refln_list_code 3 _shelx_F_calc_maximum 313.08 _exptl_crystal_F_000 840.00 _reflns_d_resolution_high 0.7680 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 13.2697 _cell_length_b 11.6121 _cell_length_c 10.5302 _cell_angle_alpha 90.000 _cell_angle_beta 112.481 _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 17.7927 0.5736 -15.8546 0.0000 3 0 0 104.3795 2.2865 105.0197 0.0000 4 0 0 41.9719 0.6333 -44.8365 0.0000 5 0 0 40.6362 0.4905 38.6675 0.0000 6 0 0 90.4673 1.7938 -90.2858 0.0000 7 0 0 52.7142 0.4784 52.7773 0.0000 8 0 0 31.7197 0.9103 32.0018 0.0000 9 0 0 90.0548 1.6311 -89.1077 0.0000 10 0 0 15.6095 1.0379 -16.4438 0.0000 11 0 0 22.8034 1.4048 23.4496 0.0000 12 0 0 19.9954 1.2376 -19.9670 0.0000 13 0 0 0.0000 5.1820 -2.8032 0.0000 14 0 0 9.1354 2.8262 9.3409 0.0000 15 0 0 0.0000 5.8111 3.0779 0.0000 2 1 0 43.3009 0.9954 32.3940 -25.3732 3 1 0 170.6800 3.7815 75.3359 149.6612 4 1 0 80.9643 1.5393 -21.1996 -74.7758 5 1 0 48.5660 1.3726 42.8454 -25.4524 6 1 0 45.7405 1.0937 9.2602 45.3129 7 1 0 10.1319 1.0748 9.3562 6.4057 8 1 0 34.6709 0.6933 14.5567 -29.9735 9 1 0 42.6240 0.6920 -39.6484 -11.9116 10 1 0 25.3992 1.1584 17.6529 17.5968 11 1 0 12.1375 1.9694 -5.2700 -12.1343 12 1 0 14.8155 1.6110 -15.2328 -0.9586 13 1 0 4.7836 5.1776 -3.1127 -4.1302 14 1 0 19.1454 1.6262 9.7187 16.2292 15 1 0 12.1021 1.9241 -9.4842 -7.8517 0 2 0 127.7633 0.2061 -58.4010 -117.5497 1 2 0 19.3449 0.4455 5.0713 -17.9309 2 2 0 95.2075 1.4002 -74.0384 -52.4782 3 2 0 53.6633 1.0868 -23.4158 45.8715 4 2 0 50.3106 0.9298 32.8181 34.2062 5 2 0 71.7792 1.9945 -41.9068 -56.9487 6 2 0 26.9684 0.7098 -4.6906 26.7321 7 2 0 58.4209 1.1636 38.3413 -44.4446 8 2 0 41.1622 1.1785 -30.9017 27.6076 9 2 0 45.7914 0.6833 44.2155 -4.3659 10 2 0 28.3020 1.0604 -11.8307 25.5031 11 2 0 5.9020 3.7785 -3.1583 5.2369 12 2 0 11.3217 1.7953 9.2030 -8.3611 13 2 0 15.3582 2.5794 -15.1777 8.4169 14 2 0 19.3229 1.2325 17.3778 -5.7608 15 2 0 5.1764 5.3358 -7.7070 0.6100 1 3 0 45.6646 0.5365 -12.6506 -43.1504 2 3 0 91.5400 0.9483 -0.7606 91.7584 3 3 0 96.9573 0.7482 -86.8998 -44.3259 4 3 0 33.2350 0.7077 -21.7639 28.4351 5 3 0 78.9699 1.3471 74.3852 4.7767 6 3 0 104.2766 1.5143 -97.4775 -31.4697 7 3 0 46.7823 0.5722 40.2471 22.4850 8 3 0 8.5867 2.4888 8.7536 0.8241 9 3 0 29.9735 0.9534 -25.5790 15.9257 10 3 0 17.4369 0.9892 14.6334 -3.3967 11 3 0 21.3775 1.5934 -16.5786 -14.6583 12 3 0 30.2335 1.2645 25.1351 14.7987 13 3 0 6.2257 4.9354 -7.9074 2.8254 14 3 0 13.8025 1.5885 5.5961 -11.0777 15 3 0 7.8859 4.2864 7.2684 5.5494 0 4 0 116.9314 0.3121 -108.3750 36.8842 1 4 0 35.4542 0.4741 28.3547 -24.5453 2 4 0 85.2129 0.3335 22.3933 -78.2528 3 4 0 63.4639 0.4332 -24.1658 59.2337 4 4 0 15.5260 1.0982 9.4577 -9.6520 5 4 0 6.7319 4.1340 -6.5102 -5.5969 6 4 0 13.4227 0.8891 11.1961 -6.1587 7 4 0 33.0888 1.2287 -32.6699 5.0625 8 4 0 41.6716 0.7290 -12.8468 38.9750 9 4 0 52.9765 0.6819 0.8376 -51.7789 10 4 0 39.6060 0.9063 31.9914 24.6466 11 4 0 29.6245 1.2364 -22.4184 20.0003 12 4 0 14.9271 1.4702 -3.4405 -14.4687 13 4 0 20.5453 1.2667 19.2906 8.6568 14 4 0 17.1117 1.3423 -11.4917 -12.3538 15 4 0 2.7863 5.5057 5.8354 5.5537 1 5 0 101.4136 0.3520 96.8174 22.2484 2 5 0 46.4200 0.4887 -42.8217 -6.9784 3 5 0 63.5936 0.4270 -15.3382 -61.2029 4 5 0 52.3423 0.4938 39.2113 36.0552 5 5 0 10.8687 1.0974 13.2582 -4.4653 6 5 0 9.6787 1.3446 3.2976 -9.4445 7 5 0 47.5379 1.3972 -30.1118 -35.3502 8 5 0 50.6302 0.6710 42.0354 24.9372 9 5 0 16.2527 1.1046 9.1450 15.4517 10 5 0 41.1237 1.3102 -33.6075 -21.5223 11 5 0 17.4033 1.2262 3.4835 18.0458 12 5 0 11.3005 6.7533 6.8695 -10.2465 13 5 0 9.2785 3.1230 -5.4812 7.6282 14 5 0 10.1818 3.0878 -3.5275 -8.7146 15 5 0 0.0000 5.5676 -1.2279 -1.9848 0 6 0 63.0123 0.4406 -60.9296 16.3795 1 6 0 49.5935 0.5293 10.7002 47.8809 2 6 0 17.0526 1.7384 -5.3241 -19.2035 3 6 0 14.8811 0.9999 -5.9620 -11.3746 4 6 0 76.8597 0.4626 -2.8820 75.4351 5 6 0 63.8325 1.0343 24.7628 -57.9362 6 6 0 23.5780 1.3646 24.0091 -2.2813 7 6 0 48.8117 0.6844 -14.5754 43.9658 8 6 0 35.4168 0.9441 20.4018 -27.8200 9 6 0 8.6783 2.6164 -1.1432 7.5911 10 6 0 25.5314 1.4582 11.7825 -23.7235 11 6 0 5.7985 5.1931 1.6055 10.0748 12 6 0 4.7252 5.0006 -1.2772 4.1279 13 6 0 21.4593 2.3721 4.3539 -20.2481 14 6 0 13.7303 2.3542 -9.8640 10.8266 1 7 0 2.3452 4.0041 6.7214 -2.7662 2 7 0 18.5887 1.2975 -17.4884 7.9850 3 7 0 25.5352 1.0080 -8.1052 -24.9582 4 7 0 31.1743 0.8919 19.0583 21.9182 5 7 0 36.6896 0.8199 -35.0088 4.7203 6 7 0 12.1192 1.3365 3.9078 -12.8551 7 7 0 18.1310 1.0643 -8.1226 15.0621 8 7 0 2.6465 4.7729 -3.6594 -5.5651 9 7 0 17.9983 1.1694 17.5875 -0.0416 10 7 0 12.9047 4.1121 -12.5180 6.5183 11 7 0 17.8129 2.1551 15.9492 -3.7889 12 7 0 0.0000 5.1526 -1.3401 1.9068 13 7 0 6.1212 5.3710 -0.3549 -4.2857 14 7 0 4.0938 5.7091 -2.1083 -0.2842 0 8 0 12.4607 1.2032 12.0536 0.1460 1 8 0 19.9215 1.3562 0.1439 -17.6259 2 8 0 33.1897 1.7382 15.9187 26.2299 3 8 0 10.3416 1.5230 2.8268 -8.8315 4 8 0 28.8980 1.0699 -7.3001 -29.7145 5 8 0 18.5927 1.5276 5.2810 17.6538 6 8 0 4.8394 4.2225 -0.2084 -4.4438 7 8 0 9.7881 1.9564 -10.4229 -0.1772 8 8 0 7.8277 3.3464 -1.0830 -8.1381 9 8 0 4.2119 6.3842 -4.0596 4.4774 10 8 0 11.9084 4.5647 -9.5853 6.4470 11 8 0 9.1338 2.8271 2.1968 -7.5870 12 8 0 0.0000 5.3072 -0.4593 -1.0307 13 8 0 8.2660 3.6822 -5.1929 6.7535 1 9 0 47.8733 0.7608 -39.8698 26.3043 2 9 0 49.1129 1.1364 33.0122 -34.3250 3 9 0 24.2296 1.3408 14.5144 18.9759 4 9 0 7.7624 2.9132 3.2601 -7.5648 5 9 0 14.1539 1.3648 -14.0160 -1.6438 6 9 0 11.1996 3.2075 9.7564 6.5361 7 9 0 24.1977 1.2772 21.4925 -12.5839 8 9 0 21.5394 1.2949 -20.7730 7.0915 9 9 0 0.0000 5.3516 -6.6044 -2.1554 10 9 0 15.4036 1.4102 13.2668 -5.7570 11 9 0 5.1168 5.3122 -5.2340 2.5733 12 9 0 8.3718 5.0272 -7.2747 -0.9144 0 10 0 27.2577 1.2785 8.5689 -23.1271 1 10 0 16.1868 1.2226 -16.2491 -0.5015 2 10 0 23.0244 1.5532 8.7846 21.9933 3 10 0 4.2514 4.9651 1.5337 -5.6417 4 10 0 31.7643 1.1930 -23.0919 -20.0468 5 10 0 22.4620 1.2113 17.3103 13.2250 6 10 0 10.7349 6.1394 3.3258 13.6147 7 10 0 16.2817 1.4498 -5.9392 -16.2207 8 10 0 7.0216 5.0626 2.7611 -5.1620 9 10 0 8.2740 4.6607 3.9558 11.3454 10 10 0 5.2147 5.3217 2.9841 -2.2902 11 10 0 2.0154 5.8570 -0.6277 -6.3740 1 11 0 12.1882 1.7741 -12.4346 2.9152 2 11 0 0.0000 5.1457 1.3172 2.1416 3 11 0 0.0000 5.2247 4.8294 -5.9883 4 11 0 13.3896 1.7250 -13.1740 3.3721 5 11 0 9.6359 5.5734 -1.9328 9.1082 6 11 0 6.2416 5.4264 0.4601 -6.4848 7 11 0 2.6449 5.1301 -1.1469 1.9630 8 11 0 0.0000 5.2477 -1.2972 3.2815 9 11 0 6.4392 5.3745 -1.3285 4.1558 10 11 0 5.3998 5.5330 6.0282 -1.6544 0 12 0 5.6694 5.3927 -4.8404 3.5941 1 12 0 12.0878 2.3170 11.6042 -1.8508 2 12 0 0.0000 5.4111 -2.8716 -2.8701 3 12 0 0.0000 5.4885 -4.1584 2.8305 4 12 0 11.6087 2.5678 12.4990 -1.0446 5 12 0 10.5332 4.7219 -12.3921 1.3246 6 12 0 0.0000 5.3001 -0.4479 -0.3321 7 12 0 0.0000 4.8806 1.5683 -1.8618 8 12 0 10.8016 2.8293 -9.7724 6.1705 9 12 0 0.0000 5.6262 5.2118 -1.0589 1 13 0 15.0416 1.5360 5.2400 -14.5855 2 13 0 6.2671 5.3337 2.4979 10.2961 3 13 0 0.0000 6.0871 -1.6798 2.5698 4 13 0 3.4521 5.4148 2.0803 -5.3218 5 13 0 7.9404 5.3410 7.1007 -1.9667 6 13 0 0.0000 6.5097 -2.3918 -0.3462 7 13 0 0.0000 5.6453 -0.1033 2.1320 8 13 0 0.0000 5.7618 1.9709 -3.4301 0 14 0 10.2709 2.4570 11.1867 0.4942 1 14 0 5.6204 5.0112 -4.3624 4.1055 2 14 0 0.0000 5.5766 -9.3540 -3.9695 3 14 0 4.4418 5.6083 3.6368 -0.7525 4 14 0 0.0000 5.6580 5.5503 5.6077 5 14 0 4.6887 4.7934 -2.3534 -1.9801 6 14 0 0.0000 5.9786 -3.1949 -1.2245 1 15 0 6.9219 5.8226 2.5961 -5.8475 2 15 0 0.0000 7.6930 -3.8106 -0.4628 -16 0 1 14.9680 1.6238 14.6730 0.0000 -15 0 1 12.0739 1.8123 -11.5798 0.0000 -14 0 1 10.4446 1.8855 -9.2055 0.0000 -13 0 1 32.9731 1.1779 32.0410 0.0000 -12 0 1 40.4820 0.9242 -40.7892 0.0000 -11 0 1 14.6090 1.1552 14.5278 0.0000 -10 0 1 4.5341 4.2669 -5.6618 0.0000 -9 0 1 49.4801 0.5955 50.4762 0.0000 -8 0 1 4.3283 3.7709 10.5881 0.0000 -7 0 1 100.5738 0.3649 -99.2000 0.0000 -6 0 1 116.9074 0.6468 120.3244 0.0000 -5 0 1 26.8752 0.8849 -25.5751 0.0000 -4 0 1 20.6188 0.7249 -19.6884 0.0000 -3 0 1 129.3355 0.2138 127.4172 0.0000 -2 0 1 65.4909 0.1889 62.7422 0.0000 1 0 1 62.5511 0.1882 -62.8378 0.0000 2 0 1 42.4152 0.2773 41.4916 0.0000 3 0 1 58.5602 0.9937 -58.3771 0.0000 4 0 1 126.4693 4.2199 -125.9746 0.0000 5 0 1 115.0392 2.9774 115.3764 0.0000 6 0 1 100.6430 3.4322 -99.6622 0.0000 7 0 1 2.4896 3.1712 5.3605 0.0000 8 0 1 6.6714 1.9875 6.0048 0.0000 9 0 1 16.1729 0.9721 -17.4140 0.0000 10 0 1 33.0329 0.9797 33.3395 0.0000 11 0 1 38.5714 0.9690 -38.3113 0.0000 12 0 1 18.4797 1.1709 19.1717 0.0000 13 0 1 7.5848 2.6737 6.7152 0.0000 14 0 1 0.0000 5.2740 3.9606 0.0000 15 0 1 3.1141 5.5059 5.3186 0.0000 -16 1 1 12.0617 1.9912 -7.8600 -8.6938 -15 1 1 12.2542 1.8072 12.3959 9.0760 -14 1 1 21.4056 1.1699 -15.7741 -13.4441 -13 1 1 28.7000 1.3435 24.5681 15.3243 -12 1 1 26.0760 1.3231 -15.1658 -21.9115 -11 1 1 8.2930 2.0414 -6.7503 7.7373 -10 1 1 86.8113 0.5070 52.0038 68.3576 -9 1 1 65.6759 0.5113 -36.6490 -56.2086 -8 1 1 30.4595 0.7699 -11.4412 31.3161 -7 1 1 28.8724 0.6968 -32.1107 -6.3079 -6 1 1 20.7679 1.5094 17.5317 -9.7544 -5 1 1 19.5978 0.7087 19.3619 -4.9290 -4 1 1 55.5884 1.2667 -50.9754 -18.7503 -3 1 1 70.2558 0.2472 52.4947 45.7269 -2 1 1 43.9423 0.2503 22.4087 -33.6875 -1 1 1 53.1016 0.1960 -13.2050 -51.3615 0 1 1 29.1450 0.2480 0.6044 -32.4397 1 1 1 61.1634 0.2071 55.0068 25.1154 2 1 1 130.2598 0.2273 77.1233 -100.7470 3 1 1 64.3865 3.4150 -11.7960 66.4117 4 1 1 47.1685 1.2354 -21.4094 37.3879 5 1 1 54.4335 3.0967 49.0404 -30.6167 6 1 1 22.7688 0.8290 3.1200 20.5523 7 1 1 68.5691 0.4571 -53.8470 -41.3126 8 1 1 64.7942 0.5239 42.9144 47.6132 9 1 1 40.6523 0.7665 -34.4020 -20.1851 10 1 1 10.8453 1.5993 13.2810 -3.1865 11 1 1 17.4789 1.1263 -13.7774 10.8594 12 1 1 0.0000 5.0651 -7.0470 -3.6970 13 1 1 25.3019 1.4768 23.9250 10.1979 14 1 1 24.6374 1.6524 -20.3523 -13.1756 15 1 1 6.4090 5.4807 4.8940 2.6945 -16 2 1 14.5478 1.6675 -8.2607 -9.9967 -15 2 1 3.8790 5.2011 5.6779 -0.7824 -14 2 1 16.4364 1.2416 -0.3635 15.1223 -13 2 1 14.4549 1.4898 0.5971 -16.6729 -12 2 1 11.5400 1.6708 11.4280 0.5507 -11 2 1 4.8710 3.8519 -1.1020 -3.8852 -10 2 1 16.6450 0.9674 12.8571 10.1122 -9 2 1 60.0198 0.5586 18.8210 -56.7145 -8 2 1 36.1149 0.6836 -37.0050 -4.3380 -7 2 1 39.3550 0.5862 26.8844 26.9523 -6 2 1 19.8241 0.8752 -20.7934 1.4948 -5 2 1 34.5972 1.7870 -23.4930 24.4290 -4 2 1 110.8675 1.6841 -10.0214 -105.4563 -3 2 1 159.2987 0.5948 -55.3559 149.7740 -2 2 1 36.9298 0.3123 -23.4057 -23.0028 -1 2 1 76.5475 0.2420 -63.5120 -50.1665 0 2 1 100.2707 0.2209 13.9010 104.2571 1 2 1 57.0219 0.2811 50.8413 21.9621 2 2 1 63.0686 0.9434 -62.5411 -15.7851 3 2 1 46.9627 0.3658 22.9917 -43.1119 4 2 1 41.7112 0.4814 10.7490 40.4153 5 2 1 29.8445 0.7199 25.2622 15.3653 6 2 1 21.0005 0.9279 16.4518 -15.2076 7 2 1 29.5248 0.8087 -19.2022 -22.3911 8 2 1 49.9429 0.6147 29.8461 39.7706 9 2 1 4.3907 4.3698 -1.5248 -3.3953 10 2 1 33.2660 1.0288 -11.6021 -32.0969 11 2 1 39.3548 0.9759 3.4350 37.5275 12 2 1 12.7476 1.7188 -2.3682 -12.0385 13 2 1 0.9428 5.0379 -5.5836 -0.4421 14 2 1 12.3440 1.8507 4.8695 -10.8059 15 2 1 1.3535 5.4906 -7.1594 3.0521 -16 3 1 8.9587 4.7549 -6.9813 3.1125 -15 3 1 0.0000 5.2940 -2.7316 -3.1187 -14 3 1 5.0066 5.0851 -3.8963 11.2735 -13 3 1 16.8092 1.3321 0.1698 -19.8823 -12 3 1 7.6923 4.3923 1.5234 6.4363 -11 3 1 17.4000 1.0493 -6.8738 13.6729 -10 3 1 54.0501 0.6688 22.1414 -48.3493 -9 3 1 49.1940 0.6501 36.5687 32.0491 -8 3 1 8.4868 1.5393 -0.5513 -11.3084 -7 3 1 53.8893 0.5100 -52.2641 0.1427 -6 3 1 97.4450 0.4548 95.8812 21.9519 -5 3 1 77.0515 1.1454 -38.2944 -65.2461 -4 3 1 41.7027 0.4315 22.0462 37.7992 -3 3 1 11.7121 0.7905 6.3521 6.1975 -2 3 1 72.2026 0.6100 -25.8262 -63.3572 -1 3 1 182.3769 1.4288 95.3116 148.7650 0 3 1 325.1956 0.6731 -314.3054 -8.7233 1 3 1 60.7193 0.8714 30.0428 -51.3208 2 3 1 57.6728 1.7154 33.7688 43.8001 3 3 1 85.2830 2.2617 -81.2325 -35.8626 4 3 1 80.7661 0.8610 37.4029 68.5703 5 3 1 33.0430 0.6257 16.0519 -28.7167 6 3 1 30.7973 0.7106 27.1104 -14.6140 7 3 1 54.6198 0.5446 -19.2378 51.4035 8 3 1 42.2258 0.7233 -2.2259 -42.6490 9 3 1 34.4675 0.8906 32.0942 7.0232 10 3 1 6.6044 4.7128 3.6191 1.7926 11 3 1 12.2839 1.6474 -11.6633 -2.8442 12 3 1 14.0870 1.5919 12.3767 4.4826 13 3 1 16.7621 1.2860 4.8382 -15.7088 14 3 1 15.6106 1.5206 -12.7682 10.1272 15 3 1 4.2291 5.5748 1.1494 -1.6992 -15 4 1 6.6497 5.3417 -0.4793 -6.4601 -14 4 1 5.1619 5.1789 6.7360 6.8442 -13 4 1 8.5844 2.3015 -9.0494 1.5068 -12 4 1 0.0000 5.0307 -3.6403 -5.8158 -11 4 1 16.0063 1.1860 -15.2468 -1.5829 -10 4 1 10.5699 1.6228 10.3020 5.1061 -9 4 1 52.9576 0.6466 -51.3038 -2.9646 -8 4 1 3.2274 4.1432 4.9034 -3.6431 -7 4 1 30.9848 0.7932 24.8111 -20.5465 -6 4 1 38.5799 0.6053 -19.1299 30.8991 -5 4 1 22.7275 0.8353 17.8068 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