# # h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag # data_I _shelx_title ' FeBr3*6DMSO' _shelx_refln_list_code 4 _shelx_F_calc_maximum 502.50 _exptl_crystal_F_000 1149.00 _reflns_d_resolution_high 0.8425 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 10.7528 _cell_length_b 10.7528 _cell_length_c 22.2810 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 120.000 _shelx_F_squared_multiplier 1.000 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status -1 2 0 48848.54 54914.00 499.61 o 0 3 0 97582.05 103812.70 1384.72 o -2 4 0 67201.21 69200.02 671.87 o -4 5 0 96423.63 100098.55 887.17 o -1 5 0 29388.76 29573.19 339.56 o -3 6 0 31695.99 31455.89 365.69 o 0 6 0 28465.66 28793.00 397.82 o -5 7 0 9917.15 9508.17 129.89 o -2 7 0 61069.27 63275.23 853.72 o -7 8 0 13870.38 13793.50 212.89 o -4 8 0 15803.67 15337.45 173.77 o -1 8 0 38379.20 39417.84 475.62 o -6 9 0 29672.98 29954.26 522.76 o -3 9 0 11578.20 11709.72 254.14 o 0 9 0 3005.55 2985.11 124.94 o -8 10 0 3169.91 3373.05 132.71 o -5 10 0 3470.18 3463.42 113.58 o -2 10 0 2621.78 2631.65 119.13 o -10 11 0 5627.94 5763.29 199.09 o -7 11 0 6484.65 6455.96 197.10 o -4 11 0 6678.05 7116.30 168.35 o -1 11 0 5740.96 6375.80 209.57 o -9 12 0 2304.25 2447.29 162.44 o -6 12 0 2739.94 2858.94 177.95 o -3 12 0 1827.27 1725.86 146.18 o -1 1 1 12381.55 14226.36 209.06 o -3 2 1 75310.55 79991.45 738.82 o 0 2 1 74.74 80.72 11.40 o -5 3 1 1300.65 1371.66 43.01 o -2 3 1 2779.87 3055.92 58.20 o 1 3 1 3113.11 2910.25 56.16 o -7 4 1 3271.69 3235.65 82.59 o -4 4 1 100.69 97.76 17.64 o -1 4 1 13848.84 13695.36 154.75 o 2 4 1 1571.32 1596.44 54.87 o -9 5 1 1001.80 1065.77 71.49 o -6 5 1 60.69 87.39 28.20 o -3 5 1 4364.30 4677.33 75.54 o 0 5 1 2621.10 2437.66 62.32 o 3 5 1 146.54 169.54 37.29 o -11 6 1 86.65 84.91 56.72 o -8 6 1 11986.23 11813.76 195.77 o -5 6 1 2453.26 2242.06 61.52 o -2 6 1 1129.00 1031.96 46.05 o 1 6 1 46.60 36.52 27.18 o 4 6 1 741.31 686.77 76.82 o -10 7 1 871.51 1016.28 77.95 o -7 7 1 98.51 98.82 37.23 o -4 7 1 1162.00 1140.83 52.53 o -1 7 1 12456.01 12373.54 150.66 o 2 7 1 377.81 350.63 56.92 o 5 7 1 1359.48 1736.37 141.63 o -12 8 1 169.38 63.37 76.82 o -9 8 1 991.98 1100.04 86.88 o -6 8 1 623.68 588.84 55.97 o -3 8 1 335.85 358.46 42.58 o 0 8 1 3613.24 3593.80 112.57 o 3 8 1 5.18 35.21 64.41 o -11 9 1 898.41 1035.00 109.60 o -8 9 1 120.40 120.83 51.67 o -5 9 1 370.09 354.91 48.03 o -2 9 1 256.14 253.80 52.49 o 1 9 1 840.18 827.25 89.05 o -10 10 1 865.57 781.71 110.68 o -7 10 1 659.96 720.94 79.39 o -4 10 1 2791.53 2805.89 107.07 o -1 10 1 2.87 18.90 57.45 o -9 11 1 1441.04 1653.27 113.79 o -6 11 1 2.76 38.12 60.76 o -3 11 1 3.82 9.81 55.64 o 0 11 1 770.29 914.45 121.39 o -8 12 1 3.50 -0.76 67.53 o -5 12 1 597.83 664.25 98.42 o 0 1 2 16152.37 16738.27 119.74 o -2 2 2 29878.42 33926.12 530.21 o 1 2 2 4024.20 4611.73 59.76 o -4 3 2 2835.59 3176.66 65.63 o -1 3 2 2549.83 2225.18 42.68 o 2 3 2 7.07 38.04 17.88 o -6 4 2 230.37 231.49 33.28 o -3 4 2 2517.09 2110.57 45.10 o 0 4 2 10349.14 11208.78 132.76 o 3 4 2 10813.84 11192.74 139.38 o -8 5 2 186.13 155.13 40.06 o -5 5 2 369.85 336.69 35.76 o -2 5 2 1517.55 1562.70 47.50 o 1 5 2 1715.86 1695.38 59.53 o 4 5 2 589.36 597.93 62.35 o -10 6 2 203.12 298.90 57.48 o -7 6 2 7496.37 7250.24 132.19 o -4 6 2 522.75 485.63 36.05 o -1 6 2 321.47 293.06 33.90 o 2 6 2 2322.48 2278.86 78.75 o 5 6 2 515.20 633.72 80.63 o -12 7 2 415.73 506.77 116.93 o -9 7 2 47.07 60.43 40.68 o -6 7 2 13643.32 13708.23 272.05 o -3 7 2 1236.58 1089.81 52.16 o 0 7 2 808.74 815.22 54.71 o 3 7 2 688.82 689.45 78.03 o -11 8 2 1375.92 1429.89 116.22 o -8 8 2 1349.14 1373.95 87.48 o -5 8 2 74.02 94.28 33.47 o -2 8 2 4230.92 4280.42 99.81 o 1 8 2 5114.44 4794.17 175.87 o 4 8 2 63.98 63.35 79.32 o -10 9 2 68.22 110.58 64.94 o -7 9 2 1091.91 1157.68 84.55 o -4 9 2 2572.89 2515.18 94.13 o -1 9 2 5.55 13.39 42.46 o 2 9 2 856.19 938.63 106.77 o -9 10 2 2.28 -30.16 51.23 o -6 10 2 121.35 167.77 61.91 o -3 10 2 84.46 140.87 50.89 o 0 10 2 52.24 35.19 59.08 o -11 11 2 863.49 864.02 111.82 o -8 11 2 770.41 913.21 105.05 o -5 11 2 177.93 196.01 71.85 o -2 11 2 10.37 0.80 56.84 o -7 12 2 1325.60 1427.25 122.56 o -4 12 2 925.44 881.69 119.44 o 0 0 3 3490.04 4033.88 121.60 o 1 1 3 33560.27 35612.00 421.72 o -1 2 3 31684.91 34568.56 330.44 o 2 2 3 8262.04 8839.85 98.96 o -3 3 3 20387.71 20301.92 376.47 o 0 3 3 40.94 48.13 14.19 o 3 3 3 6753.69 6432.12 96.45 o -5 4 3 13988.64 15048.18 223.22 o -2 4 3 1123.72 1205.86 36.85 o 1 4 3 2234.78 2421.49 61.28 o 4 4 3 1776.20 1666.16 64.76 o -7 5 3 17.65 10.48 30.16 o -4 5 3 652.78 758.50 34.49 o -1 5 3 14027.39 13723.28 209.58 o 2 5 3 326.32 354.53 40.28 o 5 5 3 368.51 417.01 61.53 o -9 6 3 429.90 458.52 58.14 o -6 6 3 3857.24 3611.93 89.99 o -3 6 3 155.13 185.97 28.05 o 0 6 3 2508.45 2640.12 82.10 o 3 6 3 613.26 514.35 54.26 o 6 6 3 770.33 707.85 130.63 o -11 7 3 145.87 174.56 69.58 o -8 7 3 1096.76 1066.06 68.29 o -5 7 3 3432.29 3356.64 77.73 o -2 7 3 480.80 514.27 44.34 o 1 7 3 601.52 608.54 60.79 o 4 7 3 715.01 829.19 109.43 o -10 8 3 5095.42 4975.98 174.10 o -7 8 3 65.31 81.87 44.18 o -4 8 3 538.31 540.31 47.86 o -1 8 3 7.39 4.54 37.14 o 2 8 3 2.90 10.24 45.16 o -12 9 3 36.89 24.07 70.27 o -9 9 3 1495.41 1493.94 122.54 o -6 9 3 1101.50 976.02 79.97 o -3 9 3 1228.97 1265.80 76.55 o 0 9 3 2890.87 2870.26 113.76 o 3 9 3 1245.91 1353.72 138.05 o -11 10 3 10.94 33.81 75.47 o -8 10 3 246.97 308.67 65.76 o -5 10 3 2181.95 2218.74 121.33 o -2 10 3 1590.92 1415.75 90.55 o 1 10 3 124.11 141.34 76.37 o -10 11 3 60.42 61.54 75.41 o -7 11 3 314.80 268.44 84.18 o -4 11 3 6.67 29.10 60.85 o -1 11 3 27.83 27.84 65.29 o -9 12 3 529.67 639.42 113.71 o -6 12 3 603.57 468.01 90.83 o -3 12 3 66.94 107.98 73.74 o -1 1 4 65548.59 71611.93 988.49 o -3 2 4 39582.34 42130.50 523.80 o 0 2 4 252505.22 271150.28 2799.97 o -5 3 4 71377.38 73211.89 755.23 o -2 3 4 129679.08 139884.73 2253.64 o 1 3 4 8094.31 6750.23 116.46 o -7 4 4 6896.18 6582.06 116.35 o -4 4 4 56974.47 59095.81 886.32 o -1 4 4 63267.53 63622.84 941.68 o 2 4 4 35105.54 35028.33 282.27 o -9 5 4 30955.14 31855.60 559.62 o -6 5 4 74863.55 77590.48 1173.10 o -3 5 4 61494.84 64613.69 1071.36 o 0 5 4 28867.03 29097.52 301.89 o 3 5 4 16430.10 16705.07 220.65 o -11 6 4 5961.09 6516.89 198.16 o -8 6 4 13197.16 12962.76 180.29 o -5 6 4 18730.39 18449.77 405.95 o -2 6 4 34653.51 34393.18 496.25 o 1 6 4 58699.99 60421.12 404.21 o 4 6 4 6060.31 5930.94 145.80 o -10 7 4 3862.91 4035.51 158.62 o -7 7 4 11398.89 11222.20 221.14 o -4 7 4 49894.21 51467.21 598.67 o -1 7 4 22713.07 22242.45 324.49 o 2 7 4 9504.56 8716.78 195.86 o 5 7 4 784.70 809.36 132.10 o -12 8 4 829.51 946.93 111.86 o -9 8 4 11873.94 11733.45 245.72 o -6 8 4 6395.45 6364.61 148.88 o -3 8 4 18474.98 18670.08 236.70 o 0 8 4 2019.95 1955.64 90.41 o 3 8 4 10370.98 10482.90 307.73 o -11 9 4 1815.98 1988.43 133.23 o -8 9 4 22666.17 23539.08 454.25 o -5 9 4 5339.11 5511.34 145.94 o -2 9 4 16002.69 15634.51 369.09 o 1 9 4 3549.20 3586.55 129.42 o -10 10 4 4586.77 4635.79 182.22 o -7 10 4 3398.93 3406.25 131.74 o -4 10 4 3697.31 3510.74 129.72 o -1 10 4 6803.86 6644.84 246.20 o -9 11 4 1744.82 1776.63 128.61 o -6 11 4 11240.66 11279.45 254.77 o -3 11 4 8948.65 9265.66 215.07 o -8 12 4 3836.45 3835.05 193.56 o -5 12 4 3052.72 3317.25 178.58 o 0 1 5 928.91 748.89 24.13 o -2 2 5 269.91 228.08 23.24 o 1 2 5 17.47 50.63 15.55 o -4 3 5 79.98 85.46 17.54 o -1 3 5 6737.82 6785.12 91.33 o 2 3 5 32394.24 34048.37 558.96 o -6 4 5 2660.31 2516.56 71.14 o -3 4 5 310.61 211.46 25.13 o 0 4 5 3073.26 2841.95 64.22 o 3 4 5 45.03 61.99 27.42 o -8 5 5 72.18 125.89 38.24 o -5 5 5 6486.11 6888.75 149.30 o -2 5 5 1262.91 1489.55 51.67 o 1 5 5 10313.71 10749.48 138.79 o 4 5 5 215.06 156.72 47.55 o -10 6 5 2428.48 2182.83 124.82 o -7 6 5 2850.75 2977.12 85.03 o -4 6 5 538.35 429.68 33.61 o -1 6 5 3994.00 3600.25 84.31 o 2 6 5 105.46 63.89 34.70 o 5 6 5 10.35 43.56 72.09 o -12 7 5 1841.11 2105.65 138.48 o -9 7 5 1800.61 1865.84 114.78 o -6 7 5 2045.72 1915.41 86.20 o -3 7 5 5517.24 5534.99 102.32 o 0 7 5 223.16 225.56 45.21 o 3 7 5 330.39 485.86 80.76 o -11 8 5 343.00 360.73 84.18 o -8 8 5 4855.16 4968.18 314.90 o -5 8 5 59.01 59.17 41.02 o -2 8 5 2392.11 2238.56 80.84 o 1 8 5 121.08 129.45 48.55 o 4 8 5 59.65 77.47 76.84 o -10 9 5 88.89 59.05 65.19 o -7 9 5 822.74 906.38 82.83 o -4 9 5 504.75 494.95 61.85 o -1 9 5 5.65 30.29 45.41 o 2 9 5 1369.71 1415.32 132.84 o -9 10 5 293.37 212.49 79.97 o -6 10 5 896.42 856.05 84.25 o -3 10 5 1527.27 1559.91 100.10 o 0 10 5 1771.68 2002.16 110.59 o -8 11 5 17.57 27.99 62.68 o -5 11 5 39.03 19.86 61.02 o -2 11 5 757.28 714.32 90.65 o -7 12 5 1876.92 2038.80 172.63 o -4 12 5 149.70 180.14 83.53 o 0 0 6 26838.92 30086.52 857.28 o 1 1 6 3574.03 3972.03 63.30 o -1 2 6 1186.52 947.90 30.09 o 2 2 6 25501.22 28043.53 343.96 o -3 3 6 4704.12 4506.88 82.11 o 0 3 6 2497.35 2102.07 51.21 o 3 3 6 18.13 48.00 22.60 o -5 4 6 7758.69 7525.14 154.01 o -2 4 6 31.66 44.51 16.76 o 1 4 6 8976.25 9000.29 117.11 o 4 4 6 2400.61 2469.73 87.46 o -7 5 6 4537.08 4478.28 98.70 o -4 5 6 2743.96 2764.41 66.83 o -1 5 6 450.65 491.59 37.83 o 2 5 6 1795.72 1785.82 67.91 o 5 5 6 819.93 900.84 95.60 o -9 6 6 20.70 18.97 51.78 o -6 6 6 38.59 78.06 34.57 o -3 6 6 447.36 451.39 36.04 o 0 6 6 473.38 392.20 43.41 o 3 6 6 2045.89 2096.94 101.09 o 6 6 6 14.53 11.05 74.04 o -11 7 6 189.84 148.45 71.66 o -8 7 6 2035.40 1878.09 109.96 o -5 7 6 190.31 183.01 44.02 o -2 7 6 1622.51 1598.42 64.97 o 1 7 6 1074.90 1076.78 66.68 o 4 7 6 250.95 322.53 80.34 o -10 8 6 428.27 457.79 85.13 o -7 8 6 630.19 571.92 79.02 o -4 8 6 1118.55 1230.98 69.82 o -1 8 6 2719.48 2463.71 88.18 o 2 8 6 287.50 292.29 73.62 o -9 9 6 2137.75 2190.76 131.09 o -6 9 6 8277.34 8090.11 178.70 o -3 9 6 117.82 116.50 44.67 o 0 9 6 6.62 3.85 47.03 o -11 10 6 288.42 243.70 81.82 o -8 10 6 54.74 62.05 65.73 o -5 10 6 250.25 355.46 66.19 o -2 10 6 2531.29 2557.31 120.75 o 1 10 6 181.06 111.98 83.20 o -10 11 6 46.17 105.09 73.86 o -7 11 6 591.33 549.18 90.14 o -4 11 6 124.87 174.58 72.17 o -1 11 6 397.01 397.48 79.57 o -6 12 6 408.69 388.67 98.60 o -1 1 7 17557.78 18630.14 235.84 o -3 2 7 6134.28 6126.99 90.13 o 0 2 7 21.07 30.14 14.42 o -5 3 7 3066.32 3188.53 72.74 o -2 3 7 1510.89 1664.18 47.80 o 1 3 7 22938.57 22724.82 285.74 o -7 4 7 2191.54 2157.77 73.63 o -4 4 7 58.39 79.08 24.55 o -1 4 7 2202.38 2144.50 57.10 o 2 4 7 377.28 280.64 35.06 o -9 5 7 126.05 114.23 56.19 o -6 5 7 710.14 688.15 51.54 o -3 5 7 4562.76 4105.63 85.68 o 0 5 7 58.40 45.63 25.69 o 3 5 7 8.52 40.19 31.69 o -11 6 7 31.73 14.34 62.10 o -8 6 7 10030.77 9384.03 286.94 o -5 6 7 1013.37 1020.67 67.70 o -2 6 7 1084.77 1003.72 50.88 o 1 6 7 1350.91 1133.97 62.09 o 4 6 7 149.94 198.61 60.58 o -10 7 7 322.21 337.00 78.21 o -7 7 7 59.81 42.41 47.83 o -4 7 7 139.24 160.86 37.21 o -1 7 7 8609.90 8541.14 146.61 o 2 7 7 589.13 666.95 69.03 o 5 7 7 415.94 449.86 102.12 o -12 8 7 1759.82 1930.61 137.65 o -9 8 7 25.87 58.57 60.35 o -6 8 7 1278.63 1185.65 81.15 o -3 8 7 1070.44 1075.82 68.48 o 0 8 7 125.83 131.42 49.23 o 3 8 7 5.70 36.32 63.11 o -11 9 7 482.69 478.44 95.19 o -8 9 7 239.48 195.52 66.88 o -5 9 7 1212.83 1223.83 86.47 o -2 9 7 404.94 433.03 60.28 o 1 9 7 57.49 26.50 61.89 o -10 10 7 120.76 171.52 76.66 o -7 10 7 999.08 1075.36 104.96 o -4 10 7 2267.54 2135.28 124.41 o -1 10 7 84.41 143.98 62.85 o -9 11 7 775.23 713.07 104.69 o -6 11 7 149.32 185.01 82.75 o -3 11 7 208.34 115.54 75.41 o -8 12 7 42.03 27.31 74.32 o -5 12 7 1013.61 1223.93 131.49 o 0 1 8 29371.75 29276.95 410.09 o -2 2 8 114000.98 119024.23 2168.77 o 1 2 8 42763.27 42677.79 508.08 o -4 3 8 66013.45 67492.83 837.25 o -1 3 8 52875.38 54154.54 640.17 o 2 3 8 8102.85 7280.35 123.69 o -6 4 8 19770.38 19237.13 358.45 o -3 4 8 41854.29 43362.68 673.31 o 0 4 8 64101.37 67408.68 892.41 o 3 4 8 56211.67 57802.23 810.99 o -8 5 8 12762.73 12623.81 241.34 o -5 5 8 26436.35 25619.66 482.95 o -2 5 8 44560.86 45157.14 664.00 o 1 5 8 13145.35 12570.29 174.66 o 4 5 8 8697.92 8358.82 182.58 o -10 6 8 3029.93 2980.98 145.44 o -7 6 8 2548.84 2409.53 112.66 o -4 6 8 27697.95 27853.62 505.86 o -1 6 8 27030.16 26051.44 345.72 o 2 6 8 10023.43 9269.35 166.98 o 5 6 8 8821.02 9095.58 252.37 o -12 7 8 569.37 529.00 99.76 o -9 7 8 6215.47 5879.10 209.02 o -6 7 8 35901.86 36224.25 642.17 o -3 7 8 15569.09 15172.96 311.68 o 0 7 8 11628.96 11673.46 218.17 o 3 7 8 2342.62 2341.13 117.87 o -11 8 8 7444.37 7613.30 231.15 o -8 8 8 7710.37 7436.44 203.81 o -5 8 8 6401.54 6076.44 222.10 o -2 8 8 380.81 374.55 53.88 o 1 8 8 14778.08 14688.98 246.62 o -10 9 8 6283.12 6002.50 206.16 o -7 9 8 3632.93 3674.00 165.84 o -4 9 8 22254.06 22363.85 470.74 o -1 9 8 8306.18 8088.97 202.32 o 2 9 8 1753.05 1751.80 138.60 o -9 10 8 5401.10 5328.96 194.96 o -6 10 8 2831.57 2707.31 137.72 o -3 10 8 9245.55 9381.48 205.57 o 0 10 8 1232.08 1316.02 125.61 o -8 11 8 6885.20 6821.65 218.10 o -5 11 8 5218.56 5474.00 212.01 o -2 11 8 2112.68 2114.56 134.62 o -7 12 8 1559.93 1752.20 146.85 o 0 0 9 39485.97 42106.97 1010.69 o 1 1 9 1.69 12.70 15.48 o -1 2 9 1960.39 2284.39 53.35 o 2 2 9 2189.45 2082.51 64.04 o -3 3 9 7684.06 8152.00 135.47 o 0 3 9 2255.14 2056.26 60.72 o 3 3 9 3636.01 3616.05 90.92 o -5 4 9 6355.59 6329.14 119.59 o -2 4 9 8.93 12.89 18.55 o 1 4 9 1229.89 1131.12 52.32 o 4 4 9 2741.54 2657.24 105.85 o -7 5 9 1671.13 1575.47 96.77 o -4 5 9 155.23 169.73 31.07 o -1 5 9 13894.39 13852.71 246.77 o 2 5 9 3.45 20.92 29.59 o 5 5 9 464.40 561.52 90.07 o -9 6 9 259.42 373.08 75.52 o -6 6 9 676.49 667.92 74.67 o -3 6 9 596.06 567.93 49.86 o 0 6 9 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