data_2105992 _cell_angle_alpha 90.000 _cell_angle_beta 110.183 _cell_angle_gamma 90.000 _cell_length_a 25.0491 _cell_length_b 16.6301 _cell_length_c 30.9272 _exptl_crystal_F_000 4843.24 _reflns_d_resolution_high 0.8000 _[local]_cod_data_source_file pi5020cr7fesup3.hkl _[local]_cod_data_source_block cr7fe _shelx_title ' GT309E_cr7fec_120K_Siemens_SMART in P2(1)/c' _shelx_refln_list_code 3 _shelx_f_calc_maximum 491.51 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_sigma _refln_A_calc _refln_B_calc 5 0 0 230.0359 1.0584 -237.3254 0.0000 6 0 0 275.8938 1.1940 274.6895 0.0000 7 0 0 203.3647 1.0068 196.6525 0.0000 8 0 0 26.3703 1.0862 29.5062 0.0000 9 0 0 25.0134 1.2512 -22.6736 0.0000 10 0 0 31.3136 1.1858 -38.9150 0.0000 11 0 0 35.7400 1.6771 -36.0245 0.0000 12 0 0 176.6451 1.4594 173.5730 0.0000 13 0 0 7.1425 5.8423 -3.2816 0.0000 14 0 0 29.4987 2.0859 -29.7139 0.0000 15 0 0 65.3256 1.5834 71.1186 0.0000 16 0 0 50.9099 1.9692 -46.8922 0.0000 17 0 0 160.2957 1.4130 -158.3063 0.0000 18 0 0 106.7633 1.4458 107.6954 0.0000 19 0 0 44.4040 2.1980 42.5295 0.0000 20 0 0 36.8510 2.5910 41.0808 0.0000 21 0 0 8.3608 7.6002 5.5110 0.0000 22 0 0 40.8988 2.7107 -36.7134 0.0000 23 0 0 0.0000 8.3301 -5.0931 0.0000 24 0 0 26.8105 4.1746 25.8780 0.0000 25 0 0 10.0086 8.8751 -10.1228 0.0000 26 0 0 2.7383 9.2679 9.8592 0.0000 27 0 0 16.3534 10.1202 17.4783 0.0000 28 0 0 19.5231 8.6129 -17.3927 0.0000 29 0 0 14.6011 13.0781 9.8340 0.0000 4 1 0 42.8629 0.4950 46.4689 0.0000 5 1 0 143.8639 0.5236 -137.5808 0.0000 6 1 0 174.2704 0.6240 168.3471 0.0000 7 1 0 50.9691 0.6869 -52.9030 0.0000 8 1 0 43.2764 0.7722 -55.6337 0.0000 9 1 0 57.4213 0.7483 -55.2018 0.0000 10 1 0 187.0017 0.6779 185.1658 0.0000 11 1 0 45.9289 0.9701 -43.7379 0.0000 12 1 0 42.6755 1.0192 -41.2107 0.0000 13 1 0 41.2786 1.1308 42.1564 0.0000 14 1 0 52.7408 0.9957 -52.3357 0.0000 15 1 0 90.0225 1.0076 -93.2244 0.0000 16 1 0 57.4370 1.2837 60.9750 0.0000 17 1 0 71.4788 1.1948 74.9416 0.0000 18 1 0 49.4093 1.5137 -48.5138 0.0000 19 1 0 10.7398 5.1366 -9.7897 0.0000 20 1 0 6.3057 6.4524 3.0071 0.0000 21 1 0 87.4537 1.4132 81.8703 0.0000 22 1 0 54.5853 1.7395 52.2655 0.0000 23 1 0 104.4441 1.3103 -102.4437 0.0000 24 1 0 26.4377 2.9895 -29.8693 0.0000 25 1 0 72.5422 1.8792 70.3104 0.0000 26 1 0 13.0064 6.9740 -7.2569 0.0000 27 1 0 16.7889 6.1294 -20.7872 0.0000 28 1 0 36.2596 3.1745 35.8773 0.0000 29 1 0 0.0000 11.2928 1.7748 0.0000 3 2 0 200.0107 0.7267 203.8054 0.0000 4 2 0 135.3509 0.5996 -132.4912 0.0000 5 2 0 67.4789 0.5345 69.5228 0.0000 6 2 0 131.5449 0.5444 130.7228 0.0000 7 2 0 25.4348 0.9385 20.2797 0.0000 8 2 0 43.6596 0.8262 30.2029 0.0000 9 2 0 101.0510 0.8346 -87.8439 0.0000 10 2 0 50.7991 0.8667 -54.4431 0.0000 11 2 0 10.1873 2.8117 -16.7691 0.0000 12 2 0 69.9935 0.8185 -61.5753 0.0000 13 2 0 0.0000 4.7439 -7.6768 0.0000 14 2 0 96.0957 0.7949 97.4275 0.0000 15 2 0 11.0918 3.3476 -2.9162 0.0000 16 2 0 99.4856 1.0877 -102.6127 0.0000 17 2 0 110.7617 1.0680 108.7343 0.0000 18 2 0 8.7458 6.0045 8.5862 0.0000 19 2 0 44.1242 1.5748 -42.6230 0.0000 20 2 0 20.4969 2.9761 22.1591 0.0000 21 2 0 10.4502 5.9896 10.4287 0.0000 22 2 0 6.9962 6.8198 -6.7515 0.0000 23 2 0 0.0000 7.4506 3.8797 0.0000 24 2 0 32.8911 2.7900 -28.2567 0.0000 25 2 0 37.9430 2.6702 37.9616 0.0000 26 2 0 65.1972 2.0747 66.6012 0.0000 27 2 0 20.0709 5.1271 -20.6643 0.0000 28 2 0 20.7764 5.3616 -19.0879 0.0000 29 2 0 0.0000 10.0073 -5.2191 0.0000 1 3 0 232.5150 0.6411 -230.4888 0.0000 2 3 0 36.6194 0.6374 -34.6617 0.0000 3 3 0 82.5319 0.5335 81.2623 0.0000 4 3 0 273.3473 0.8053 -268.2209 0.0000 5 3 0 82.8890 0.4992 -84.1375 0.0000 6 3 0 55.0398 0.5783 54.1095 0.0000 7 3 0 55.0840 0.6452 49.5947 0.0000 8 3 0 79.6303 0.6728 -75.9585 0.0000 9 3 0 35.9088 0.9602 -27.8599 0.0000 10 3 0 139.8966 0.6749 -123.3611 0.0000 11 3 0 46.3977 1.0289 -42.7926 0.0000 12 3 0 83.3263 0.7830 88.6409 0.0000 13 3 0 46.0994 1.1392 -42.1341 0.0000 14 3 0 109.5137 0.7895 104.1405 0.0000 15 3 0 162.3226 0.7908 167.6731 0.0000 16 3 0 165.7608 1.0144 -165.4347 0.0000 17 3 0 81.8561 1.1600 -80.7522 0.0000 18 3 0 43.9921 1.4831 40.8131 0.0000 19 3 0 20.4850 2.8225 24.4577 0.0000 20 3 0 0.0000 6.3054 -5.7559 0.0000 21 3 0 12.8247 5.6665 12.9178 0.0000 22 3 0 69.8542 1.6326 -66.5583 0.0000 23 3 0 0.0000 7.4506 -4.5791 0.0000 24 3 0 31.3836 2.9409 34.4982 0.0000 25 3 0 0.0000 7.8669 7.7235 0.0000 26 3 0 15.9002 6.0717 15.7850 0.0000 27 3 0 6.8295 8.5083 12.4569 0.0000 28 3 0 23.4801 4.7668 -26.9600 0.0000 29 3 0 18.6252 10.2528 -22.1410 0.0000 0 4 0 11.4323 1.7632 -8.2819 0.0000 1 4 0 105.2274 0.5797 108.9376 0.0000 2 4 0 48.0136 0.7733 -34.1670 0.0000 3 4 0 308.3545 0.8240 305.5324 0.0000 4 4 0 104.4040 0.6554 103.2501 0.0000 5 4 0 20.6948 1.1022 20.5008 0.0000 6 4 0 61.0870 0.6860 -53.3440 0.0000 7 4 0 224.6764 0.9656 -224.1120 0.0000 8 4 0 184.0096 0.7553 -181.2619 0.0000 9 4 0 195.4086 0.6542 202.8204 0.0000 10 4 0 104.6998 0.6738 101.2687 0.0000 11 4 0 0.0000 4.1084 -6.0086 0.0000 12 4 0 184.0182 0.8504 179.7238 0.0000 13 4 0 29.6663 1.3232 -29.4788 0.0000 14 4 0 179.8781 0.8493 -180.4688 0.0000 15 4 0 30.8354 1.4966 28.8787 0.0000 16 4 0 36.5517 1.3932 -34.1300 0.0000 17 4 0 52.1601 1.4746 47.1670 0.0000 18 4 0 73.6865 1.2454 77.1895 0.0000 19 4 0 41.2315 1.9040 44.1156 0.0000 20 4 0 59.3913 1.7059 -60.3440 0.0000 21 4 0 20.3288 3.6270 -18.7565 0.0000 22 4 0 37.8497 2.2844 -35.5352 0.0000 23 4 0 0.0000 7.4758 -14.5354 0.0000 24 4 0 58.6593 2.0618 56.9601 0.0000 25 4 0 5.3204 8.0786 -3.1753 0.0000 26 4 0 40.0660 2.7273 -40.2484 0.0000 27 4 0 16.9720 5.9696 19.6040 0.0000 28 4 0 0.0000 8.7902 -4.3835 0.0000 1 5 0 226.8873 0.6780 233.6766 0.0000 2 5 0 70.4763 0.6097 73.4841 0.0000 3 5 0 112.5399 0.7212 -104.2843 0.0000 4 5 0 49.0480 0.7679 48.9803 0.0000 5 5 0 187.2239 0.7310 -198.5217 0.0000 6 5 0 62.0250 0.7355 -74.5946 0.0000 7 5 0 39.7339 1.0146 37.3265 0.0000 8 5 0 121.4894 1.0392 124.8640 0.0000 9 5 0 133.1814 0.6612 142.4332 0.0000 10 5 0 109.7181 0.7494 108.4792 0.0000 11 5 0 140.3358 0.7635 -152.0395 0.0000 12 5 0 65.1195 0.8634 -74.4937 0.0000 13 5 0 69.8996 0.9182 70.3659 0.0000 14 5 0 43.1374 1.3157 -43.2969 0.0000 15 5 0 96.7516 0.8991 95.6246 0.0000 16 5 0 48.9434 1.5390 53.4508 0.0000 17 5 0 77.3985 1.3981 -80.3699 0.0000 18 5 0 39.8834 1.8487 -39.0593 0.0000 19 5 0 18.8963 3.5651 -19.2621 0.0000 20 5 0 41.0316 1.9133 39.1947 0.0000 21 5 0 9.2435 7.1945 -9.7074 0.0000 22 5 0 30.8301 2.7529 35.8660 0.0000 23 5 0 24.9901 3.5236 22.3362 0.0000 24 5 0 24.3066 3.7536 -26.4506 0.0000 25 5 0 0.0000 8.0554 -0.5467 0.0000 26 5 0 8.0261 8.3301 -8.1760 0.0000 27 5 0 27.9749 3.8492 27.8103 0.0000 28 5 0 0.0000 9.3083 -1.5541 0.0000 0 6 0 139.2670 0.8875 135.5035 0.0000 1 6 0 55.5120 0.6976 -46.6767 0.0000 2 6 0 90.2866 0.6051 -91.0182 0.0000 3 6 0 105.9532 0.6358 97.1328 0.0000 4 6 0 8.3534 2.8575 4.5014 0.0000 5 6 0 79.4796 0.7341 77.8700 0.0000 6 6 0 106.0829 0.7050 115.0844 0.0000 7 6 0 111.8939 0.7301 111.2474 0.0000 8 6 0 92.6288 0.7960 97.8956 0.0000 9 6 0 24.3736 1.4146 -19.7465 0.0000 10 6 0 133.9915 0.7997 -130.7816 0.0000 11 6 0 25.5010 1.4561 35.2753 0.0000 12 6 0 41.7091 1.0683 -44.0130 0.0000 13 6 0 13.6808 2.7529 -17.1020 0.0000 14 6 0 38.7644 1.4779 38.2747 0.0000 15 6 0 0.0000 5.7452 -0.6766 0.0000 16 6 0 53.9016 1.4368 54.7987 0.0000 17 6 0 23.1978 2.8354 -22.5734 0.0000 18 6 0 19.6883 3.4755 22.6110 0.0000 19 6 0 46.6817 1.7840 -48.6576 0.0000 20 6 0 16.4330 4.4545 15.6823 0.0000 21 6 0 26.8491 2.9635 25.2814 0.0000 22 6 0 30.5690 2.8632 -28.3960 0.0000 23 6 0 22.7426 3.9417 25.0989 0.0000 24 6 0 0.0000 7.9381 -8.0787 0.0000 25 6 0 39.1871 2.8020 -34.5160 0.0000 26 6 0 39.2973 2.9021 36.3690 0.0000 27 6 0 14.6530 7.6021 -9.2974 0.0000 28 6 0 11.9994 10.2664 -15.4509 0.0000 1 7 0 216.3561 0.9022 206.5966 0.0000 2 7 0 3.2242 3.8247 -2.1970 0.0000 3 7 0 108.9674 0.6815 107.5905 0.0000 4 7 0 4.3098 4.1987 -2.2786 0.0000 5 7 0 9.2566 2.8079 -14.5231 0.0000 6 7 0 45.8172 1.0420 47.3404 0.0000 7 7 0 88.0456 0.8254 -85.5935 0.0000 8 7 0 24.3289 1.4172 -21.0317 0.0000 9 7 0 98.7198 0.8651 107.0077 0.0000 10 7 0 2.8351 4.8611 -2.8686 0.0000 11 7 0 101.5790 0.9347 -103.4168 0.0000 12 7 0 79.2139 1.0513 -76.3421 0.0000 13 7 0 37.9404 1.5100 39.9942 0.0000 14 7 0 136.3074 0.9807 138.6295 0.0000 15 7 0 9.5265 5.2897 -1.0506 0.0000 16 7 0 15.5838 3.5400 15.4608 0.0000 17 7 0 8.1226 6.3647 -10.1662 0.0000 18 7 0 87.7237 1.3242 -89.6584 0.0000 19 7 0 27.0265 2.7085 -25.0735 0.0000 20 7 0 8.4248 7.2465 -9.8624 0.0000 21 7 0 60.5480 1.8836 60.8129 0.0000 22 7 0 0.8621 7.7226 8.6030 0.0000 23 7 0 31.1684 3.1485 -27.8528 0.0000 24 7 0 41.0756 2.6086 39.4423 0.0000 25 7 0 16.2380 6.2394 -10.8830 0.0000 26 7 0 11.5933 8.7044 -19.0386 0.0000 27 7 0 30.9335 4.9386 30.5285 0.0000 0 8 0 19.6468 1.9169 11.5444 0.0000 1 8 0 89.3361 0.6769 91.6033 0.0000 2 8 0 74.8573 0.7511 73.4221 0.0000 3 8 0 4.4126 4.1084 0.6199 0.0000 4 8 0 52.6199 0.9879 -52.5051 0.0000 5 8 0 132.4071 0.8133 -127.5545 0.0000 6 8 0 52.3528 1.1348 54.5877 0.0000 7 8 0 25.8610 1.4153 28.0662 0.0000 8 8 0 28.1684 1.3370 22.5434 0.0000 9 8 0 114.0056 0.8701 122.0177 0.0000 10 8 0 0.0000 5.0873 -2.1531 0.0000 11 8 0 90.0362 0.9367 -87.7844 0.0000 12 8 0 49.7064 1.3126 -48.4995 0.0000 13 8 0 66.5626 1.2830 -71.8080 0.0000 14 8 0 88.5537 1.0902 81.9434 0.0000 15 8 0 66.1577 1.3310 63.4921 0.0000 16 8 0 18.5468 3.0888 -17.2357 0.0000 17 8 0 1.1578 6.3351 -1.0143 0.0000 18 8 0 20.2415 3.4854 -18.0292 0.0000 19 8 0 35.2864 2.3751 -31.5466 0.0000 20 8 0 32.6387 2.6328 29.9434 0.0000 21 8 0 48.3652 2.0948 44.2289 0.0000 22 8 0 32.8002 2.8463 36.5819 0.0000 23 8 0 19.6709 4.6921 -17.3820 0.0000 24 8 0 47.3085 2.6461 -48.7601 0.0000 25 8 0 12.0837 9.0010 5.2590 0.0000 26 8 0 17.0846 7.1721 16.0168 0.0000 27 8 0 14.8662 13.9119 11.1035 0.0000 1 9 0 166.5954 0.8278 -171.7437 0.0000 2 9 0 26.0040 1.3463 -27.5930 0.0000 3 9 0 62.8488 0.8946 66.1428 0.0000 4 9 0 28.2824 1.2941 -24.7479 0.0000 5 9 0 78.9401 0.8803 -82.1664 0.0000 6 9 0 114.6709 0.8697 114.6170 0.0000 7 9 0 202.6010 1.3745 213.2644 0.0000 8 9 0 61.4969 1.0437 -69.8721 0.0000 9 9 0 65.1572 1.0909 -69.2222 0.0000 10 9 0 28.8126 1.6385 22.6757 0.0000 11 9 0 60.5723 1.1472 -64.0257 0.0000 12 9 0 19.7838 2.2522 17.3779 0.0000 13 9 0 53.0914 1.4687 50.3741 0.0000 14 9 0 3.9653 6.0628 6.9073 0.0000 15 9 0 40.5237 1.6886 38.5596 0.0000 16 9 0 83.6395 1.2050 -85.9659 0.0000 17 9 0 97.6294 1.1790 -97.4309 0.0000 18 9 0 83.6872 1.4769 84.3728 0.0000 19 9 0 69.7171 1.6815 70.6359 0.0000 20 9 0 8.5287 7.6494 9.5409 0.0000 21 9 0 14.5154 6.0662 -13.5464 0.0000 22 9 0 36.7267 3.1197 -37.0073 0.0000 23 9 0 38.1812 3.0564 -43.1442 0.0000 24 9 0 0.0000 8.7474 7.8073 0.0000 25 9 0 12.2042 9.2273 22.8609 0.0000 26 9 0 12.7424 13.6809 20.7060 0.0000 0 10 0 0.0000 5.4435 4.0178 0.0000 1 10 0 15.5428 2.0477 15.0968 0.0000 2 10 0 11.1578 2.6147 -15.1110 0.0000 3 10 0 87.7043 0.8951 80.1774 0.0000 4 10 0 102.3950 1.0879 97.8128 0.0000 5 10 0 81.0598 1.0274 80.0168 0.0000 6 10 0 41.4777 1.2021 40.1198 0.0000 7 10 0 68.3665 1.1173 -66.4520 0.0000 8 10 0 35.2741 1.2632 -39.3421 0.0000 9 10 0 6.8135 5.4778 -10.6955 0.0000 10 10 0 55.1034 1.2803 52.1677 0.0000 11 10 0 7.9120 5.6795 6.8083 0.0000 12 10 0 22.9706 2.4247 -18.9674 0.0000 13 10 0 51.7428 1.5685 50.4573 0.0000 14 10 0 78.6753 1.4024 -78.1560 0.0000 15 10 0 51.0872 1.6821 -54.2728 0.0000 16 10 0 85.2168 1.2698 83.1863 0.0000 17 10 0 48.9572 1.6902 51.1403 0.0000 18 10 0 17.5531 4.0494 -19.0632 0.0000 19 10 0 5.0273 7.4758 12.5110 0.0000 20 10 0 0.0000 7.9852 1.8817 0.0000 21 10 0 18.5894 5.5643 -28.2494 0.0000 22 10 0 25.7703 4.4255 -22.5418 0.0000 23 10 0 18.9487 6.0187 22.6249 0.0000 24 10 0 58.8931 2.4769 54.4994 0.0000 25 10 0 31.1385 4.3269 -25.6029 0.0000 1 11 0 91.5332 0.8982 91.6522 0.0000 2 11 0 100.1164 0.9855 -95.7651 0.0000 3 11 0 106.9867 0.9123 -108.1155 0.0000 4 11 0 146.6362 0.8609 143.3568 0.0000 5 11 0 98.3936 1.0135 100.2998 0.0000 6 11 0 15.5322 2.9029 -19.1761 0.0000 7 11 0 84.2175 1.0330 -82.8555 0.0000 8 11 0 77.6724 1.0107 -75.3575 0.0000 9 11 0 33.5283 1.5504 29.8019 0.0000 10 11 0 16.0730 3.0692 14.9415 0.0000 11 11 0 0.0000 5.8101 -8.3925 0.0000 12 11 0 18.1313 3.2181 15.8333 0.0000 13 11 0 0.0000 6.3054 -3.3450 0.0000 14 11 0 38.8456 1.8708 -35.8678 0.0000 15 11 0 15.4204 4.2311 -11.1627 0.0000 16 11 0 72.7600 1.5018 69.5659 0.0000 17 11 0 33.0891 2.4848 29.5868 0.0000 18 11 0 2.4409 7.4254 -15.1831 0.0000 19 11 0 34.4854 2.7841 -30.8167 0.0000 20 11 0 0.0000 8.1249 -4.5650 0.0000 21 11 0 33.0744 3.4161 31.0563 0.0000 22 11 0 8.7915 8.8539 1.6210 0.0000 23 11 0 0.0000 9.0218 -11.8163 0.0000 24 11 0 0.0000 9.3685 1.1420 0.0000 0 12 0 184.7629 1.5618 -179.2768 0.0000 1 12 0 72.8047 1.2313 -81.0424 0.0000 2 12 0 149.7543 1.0308 146.3765 0.0000 3 12 0 135.6800 0.8757 135.7924 0.0000 4 12 0 21.7479 2.1464 17.6654 0.0000 5 12 0 74.5536 1.1170 -77.0430 0.0000 6 12 0 126.3219 0.9238 -129.3940 0.0000 7 12 0 54.9297 1.3133 -54.8964 0.0000 8 12 0 37.1404 1.4996 36.6141 0.0000 9 12 0 48.1692 1.3215 50.5414 0.0000 10 12 0 19.7224 2.7434 22.4926 0.0000 11 12 0 4.4879 6.0628 -4.1056 0.0000 12 12 0 44.8945 1.6423 -42.3906 0.0000 13 12 0 36.3249 1.9276 -35.2742 0.0000 14 12 0 37.9447 2.1808 37.9060 0.0000 15 12 0 0.0000 7.2206 -2.8836 0.0000 16 12 0 0.0000 7.4506 0.0733 0.0000 17 12 0 22.6808 3.6952 26.6834 0.0000 18 12 0 1.2175 7.6982 -0.6450 0.0000 19 12 0 33.5882 3.2691 -33.0697 0.0000 20 12 0 5.6293 8.6612 -6.0461 0.0000 21 12 0 0.0000 8.8962 0.6404 0.0000 22 12 0 0.0000 9.0839 10.9311 0.0000 23 12 0 0.0000 9.2070 13.2786 0.0000 1 13 0 14.7707 3.6271 16.4822 0.0000 2 13 0 8.4341 6.0007 -1.1223 0.0000 3 13 0 13.8607 3.8270 9.7585 0.0000 4 13 0 53.7591 1.3617 -48.8240 0.0000 5 13 0 91.3121 1.0805 -92.8292 0.0000 6 13 0 17.1167 3.0990 18.4642 0.0000 7 13 0 31.3658 1.6742 32.4889 0.0000 8 13 0 46.4201 1.4398 47.2436 0.0000 9 13 0 32.4065 1.8496 30.6001 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