data_2239331 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.5280 _cell_length_b 11.6530 _cell_length_c 13.1140 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7835 _[local]_cod_data_source_file ds2238Isup2.hkl _[local]_cod_data_source_block I _shelx_title ' brh7 in P 21 21 21' _shelx_refln_list_code 4 _shelx_f_calc_maximum 214.19 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' 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 2 0 0 40347.09 39563.61 293.34 o 4 0 0 30809.27 31061.47 175.30 o 6 0 0 1773.91 1554.01 18.91 o 8 0 0 5305.64 5517.01 42.93 o 10 0 0 326.58 384.28 15.44 o 1 1 0 21571.55 24376.75 1262.39 o 2 1 0 119.12 313.14 3.02 o 3 1 0 35439.76 34352.97 803.07 o 4 1 0 1352.72 1571.38 24.35 o 5 1 0 22284.85 20945.27 496.18 o 6 1 0 0.03 21.37 4.97 o 7 1 0 2389.89 2244.17 93.06 o 8 1 0 2.12 23.91 8.14 o 9 1 0 2027.33 1995.63 116.61 o 10 1 0 12.54 9.34 5.80 o 0 2 0 43457.71 59229.07 218.78 o 1 2 0 0.24 120.69 25.73 o 2 2 0 11193.49 10215.51 729.95 o 3 2 0 171.70 202.01 16.11 o 4 2 0 26209.46 25309.92 316.82 o 5 2 0 95.73 108.29 12.49 o 6 2 0 4560.54 4412.69 29.08 o 7 2 0 183.63 178.84 8.38 o 8 2 0 3950.13 3621.78 31.12 o 9 2 0 32.45 34.69 4.81 o 10 2 0 522.22 489.90 15.19 o 1 3 0 30239.03 36046.30 3396.12 o 2 3 0 225.85 373.67 11.24 o 3 3 0 16249.87 15912.32 1110.00 o 4 3 0 16.46 69.24 3.62 o 5 3 0 11622.52 11548.36 138.90 o 6 3 0 445.32 467.39 11.92 o 7 3 0 7153.20 6851.27 42.69 o 8 3 0 0.04 12.54 7.04 o 9 3 0 1366.80 1346.30 22.55 o 10 3 0 10.37 16.45 8.54 o 0 4 0 19749.34 29177.98 220.78 o 1 4 0 102.52 52.19 6.62 o 2 4 0 39731.94 48551.61 2963.86 o 3 4 0 1054.64 1330.65 111.63 o 4 4 0 5677.50 5630.93 293.12 o 5 4 0 122.23 160.54 11.67 o 6 4 0 3311.38 3188.35 128.81 o 7 4 0 306.36 297.65 12.60 o 8 4 0 417.81 455.62 14.70 o 9 4 0 76.70 77.48 6.42 o 10 4 0 516.46 620.75 18.55 o 1 5 0 14779.52 21378.28 1459.00 o 2 5 0 190.11 182.67 5.33 o 3 5 0 12119.17 12766.12 1018.21 o 4 5 0 53.34 100.43 6.98 o 5 5 0 1608.33 1416.72 52.69 o 6 5 0 311.67 301.13 19.85 o 7 5 0 2181.27 2217.19 27.99 o 8 5 0 13.54 18.86 7.59 o 9 5 0 57.92 83.36 6.58 o 10 5 0 4.34 2.83 10.76 o 0 6 0 1423.76 1884.45 18.94 o 1 6 0 2799.13 3590.74 165.54 o 2 6 0 15304.70 18452.10 955.96 o 3 6 0 116.32 80.28 13.68 o 4 6 0 300.00 355.76 31.03 o 5 6 0 641.60 668.57 22.57 o 6 6 0 3134.77 3050.94 103.79 o 7 6 0 63.80 53.86 6.15 o 8 6 0 104.48 109.75 8.26 o 9 6 0 50.89 64.20 6.81 o 1 7 0 15.13 88.57 4.97 o 2 7 0 562.80 607.56 33.36 o 3 7 0 1605.41 1575.05 162.30 o 4 7 0 48.13 65.97 10.09 o 5 7 0 1616.02 1623.88 107.28 o 6 7 0 61.52 72.82 9.82 o 7 7 0 1636.09 1624.56 26.86 o 8 7 0 70.09 71.93 6.98 o 9 7 0 93.96 96.94 8.18 o 0 8 0 171.93 267.74 10.48 o 1 8 0 0.06 5.31 5.60 o 2 8 0 1771.93 1883.99 80.76 o 3 8 0 1692.63 1775.07 139.77 o 4 8 0 0.53 -1.61 5.94 o 5 8 0 25.49 22.93 6.75 o 6 8 0 208.47 287.89 74.38 o 7 8 0 5.76 1.52 10.02 o 8 8 0 6.64 6.60 11.82 o 9 8 0 11.36 27.03 7.60 o 1 9 0 382.50 490.18 10.51 o 2 9 0 82.54 73.31 4.18 o 3 9 0 6.16 17.71 5.62 o 4 9 0 124.51 154.70 8.23 o 5 9 0 87.45 83.27 5.04 o 6 9 0 31.05 10.97 10.33 o 7 9 0 17.34 8.74 10.36 o 8 9 0 4.19 20.56 11.41 o 0 10 0 702.73 726.13 17.98 o 1 10 0 256.66 263.61 16.72 o 2 10 0 0.06 29.50 3.99 o 3 10 0 158.83 171.67 8.60 o 4 10 0 8.44 22.19 7.04 o 5 10 0 30.07 29.82 15.82 o 6 10 0 52.94 58.08 10.77 o 7 10 0 106.46 99.92 9.30 o 8 10 0 22.61 -2.91 11.80 o 1 11 0 690.79 803.26 79.94 o 2 11 0 118.80 113.15 6.48 o 3 11 0 202.79 249.86 16.31 o 4 11 0 365.63 330.35 27.59 o 5 11 0 4.11 16.01 7.07 o 6 11 0 2.72 0.50 7.85 o 7 11 0 98.81 106.24 8.93 o 0 12 0 247.30 253.97 15.14 o 1 12 0 301.85 287.14 11.06 o 2 12 0 1249.73 1269.66 21.97 o 3 12 0 282.14 307.68 25.16 o 4 12 0 243.44 207.21 10.58 o 5 12 0 244.56 183.34 20.26 o 6 12 0 166.64 154.09 8.98 o 1 13 0 406.64 405.76 15.58 o 2 13 0 69.33 61.87 10.45 o 3 13 0 279.50 269.94 11.34 o 4 13 0 14.77 7.30 16.30 o 5 13 0 81.61 88.44 6.23 o 0 14 0 172.87 181.63 12.90 o 1 14 0 111.00 78.60 6.13 o 2 14 0 147.21 195.00 16.72 o 3 14 0 12.15 -5.86 14.53 o 1 0 1 126.80 142.35 1.10 o 2 0 1 2490.34 2726.26 22.38 o 3 0 1 3.46 36.66 1.44 o 4 0 1 437.72 514.40 11.18 o 5 0 1 263.80 227.17 6.14 o 6 0 1 710.10 721.63 36.77 o 7 0 1 576.23 614.63 10.02 o 8 0 1 3.50 2.57 9.12 o 9 0 1 28.15 39.81 3.87 o 10 0 1 26.60 33.83 3.90 o -10 1 1 25.12 31.87 11.83 o -9 1 1 72.46 56.83 4.05 o -8 1 1 117.72 110.30 7.48 o -7 1 1 569.68 526.86 29.42 o -6 1 1 317.79 286.89 30.66 o -5 1 1 475.58 443.04 17.02 o -4 1 1 180.85 196.82 5.11 o -3 1 1 1335.43 1387.20 45.39 o -2 1 1 11038.84 11414.91 555.22 o -1 1 1 2033.59 1480.18 64.44 o 0 1 1 101.59 389.10 42.11 o 1 1 1 2013.89 1465.91 79.84 o 2 1 1 11018.00 11548.63 354.29 o 3 1 1 1364.96 1397.62 22.05 o 4 1 1 191.44 190.53 3.57 o 5 1 1 457.02 439.42 11.94 o 6 1 1 315.35 284.39 11.99 o 7 1 1 538.80 531.46 9.18 o 8 1 1 118.64 124.74 19.03 o 9 1 1 66.03 62.84 6.06 o 10 1 1 27.65 23.34 4.53 o -10 2 1 59.92 50.88 5.45 o -9 2 1 3.42 -6.77 6.77 o -8 2 1 24.13 33.19 4.35 o -7 2 1 973.76 896.64 14.96 o -6 2 1 34.01 36.61 3.29 o -5 2 1 140.83 151.60 4.87 o -4 2 1 2513.24 2558.32 14.13 o -3 2 1 4949.24 4953.52 52.72 o -2 2 1 1926.70 2434.42 29.09 o -1 2 1 3863.54 5253.90 143.45 o 0 2 1 5700.01 7441.34 779.63 o 1 2 1 3929.27 4592.32 589.86 o 2 2 1 1935.14 2192.92 173.36 o 3 2 1 5091.04 4825.41 331.17 o 4 2 1 2492.61 2445.10 55.42 o 5 2 1 131.00 143.47 5.18 o 6 2 1 39.45 58.74 4.30 o 7 2 1 954.86 917.19 15.49 o 8 2 1 27.87 30.92 4.33 o 9 2 1 5.08 -6.64 6.64 o 10 2 1 58.39 40.03 5.20 o -10 3 1 396.94 402.18 14.74 o -9 3 1 41.63 49.17 5.06 o -8 3 1 173.71 152.14 9.48 o -7 3 1 111.42 108.21 8.63 o -6 3 1 5573.49 5246.10 33.96 o -5 3 1 403.99 431.71 16.83 o -4 3 1 75.57 87.79 3.98 o -3 3 1 63.05 63.13 3.00 o -2 3 1 22396.72 25036.78 145.17 o -1 3 1 6305.03 8740.53 104.77 o 0 3 1 452.12 1180.71 84.29 o 1 3 1 6338.16 7898.18 899.64 o 2 3 1 22295.70 20411.20 3056.74 o 3 3 1 65.73 60.68 4.77 o 4 3 1 48.37 145.80 72.29 o 5 3 1 384.98 395.75 13.29 o 6 3 1 5633.05 5209.28 35.30 o 7 3 1 108.97 94.61 7.46 o 8 3 1 196.85 195.35 10.46 o 9 3 1 36.99 47.03 5.11 o 10 3 1 393.23 402.35 14.81 o -10 4 1 1.75 7.56 9.22 o -9 4 1 220.62 218.02 11.54 o -8 4 1 198.88 173.17 10.47 o -7 4 1 2162.65 2125.65 25.74 o -6 4 1 23.33 55.05 23.21 o -5 4 1 1539.49 1538.83 14.00 o -4 4 1 1812.47 1864.16 58.82 o -3 4 1 5456.64 5627.35 329.33 o -2 4 1 1663.20 2061.75 24.86 o -1 4 1 2589.80 2737.23 48.72 o 0 4 1 11532.90 16402.07 1075.13 o 1 4 1 2532.15 2550.31 279.98 o 2 4 1 1659.65 1932.06 147.82 o 3 4 1 5451.61 5314.60 672.47 o 4 4 1 1811.88 1748.06 129.00 o 5 4 1 1534.44 1462.08 62.44 o 6 4 1 21.38 21.69 4.36 o 7 4 1 2159.34 2122.18 26.59 o 8 4 1 194.14 190.34 10.79 o 9 4 1 219.66 211.88 12.29 o 10 4 1 1.16 14.37 9.33 o -10 5 1 344.93 353.69 16.63 o -9 5 1 18.46 5.66 8.74 o -8 5 1 279.06 303.89 12.68 o -7 5 1 195.86 197.51 11.04 o -6 5 1 3524.43 3445.22 176.69 o -5 5 1 977.21 991.71 39.26 o -4 5 1 2421.49 2462.46 108.71 o -3 5 1 2380.91 2665.99 126.05 o -2 5 1 15135.41 19324.73 387.48 o -1 5 1 243.90 329.94 65.57 o 0 5 1 5246.75 7299.08 283.61 o 1 5 1 225.44 276.16 5.43 o 2 5 1 15252.11 17715.17 1291.11 o 3 5 1 2344.49 2561.98 281.39 o 4 5 1 2504.92 2365.95 213.94 o 5 5 1 953.99 944.73 67.17 o 6 5 1 3525.00 3387.72 158.45 o 7 5 1 190.54 195.25 11.75 o 8 5 1 287.01 294.66 13.26 o 9 5 1 15.25 26.81 9.21 o 10 5 1 350.25 390.07 16.72 o -9 6 1 440.76 453.39 16.41 o -8 6 1 220.98 218.54 11.79 o -7 6 1 714.92 713.93 17.98 o -6 6 1 137.04 162.25 7.85 o -5 6 1 4195.81 4079.22 216.99 o -4 6 1 168.84 163.89 13.71 o -3 6 1 8328.83 9370.31 497.25 o -2 6 1 220.18 245.30 6.25 o -1 6 1 17258.69 23717.71 143.65 o 0 6 1 483.27 522.34 26.89 o 1 6 1 17154.06 23049.52 1690.83 o 2 6 1 216.05 233.11 27.20 o 3 6 1 8298.62 8808.14 869.61 o 4 6 1 162.97 166.32 27.48 o 5 6 1 4256.57 3989.12 289.24 o 6 6 1 129.20 138.50 7.15 o 7 6 1 741.37 697.23 18.04 o 8 6 1 216.86 225.98 12.81 o 9 6 1 432.11 418.98 17.06 o -9 7 1 91.58 103.59 8.32 o -8 7 1 873.99 839.64 20.62 o -7 7 1 178.67 168.33 11.82 o -6 7 1 1424.20 1286.10 46.30 o -5 7 1 139.51 154.69 7.63 o -4 7 1 5528.96 5447.65 267.45 o -3 7 1 966.08 1168.23 74.25 o -2 7 1 4880.42 5768.61 101.35 o -1 7 1 770.25 814.25 10.35 o 0 7 1 13760.63 16850.41 355.48 o 1 7 1 765.85 784.49 54.05 o 2 7 1 5052.09 5638.57 385.70 o 3 7 1 955.36 1112.03 87.34 o 4 7 1 5455.86 5237.94 406.04 o 5 7 1 135.77 148.30 10.67 o 6 7 1 1332.49 1288.95 62.69 o 7 7 1 173.39 152.74 10.23 o 8 7 1 869.36 794.73 21.13 o 9 7 1 90.15 103.67 8.75 o -9 8 1 873.92 873.02 24.42 o -8 8 1 3.19 1.61 11.20 o -7 8 1 873.23 807.38 20.71 o -6 8 1 145.17 135.77 6.89 o -5 8 1 4417.17 4267.77 284.29 o -4 8 1 185.08 175.19 19.38 o -3 8 1 3263.24 3428.54 177.63 o -2 8 1 1484.42 1659.50 23.77 o -1 8 1 5068.94 5554.90 43.04 o 0 8 1 977.52 1270.53 56.12 o 1 8 1 4948.67 5512.70 298.32 o 2 8 1 1467.83 1627.70 127.99 o 3 8 1 3136.70 3292.05 230.04 o 4 8 1 179.76 191.94 16.91 o 5 8 1 4494.56 4163.37 374.47 o 6 8 1 140.73 127.18 9.74 o 7 8 1 872.91 783.22 21.22 o 8 8 1 2.55 6.38 11.01 o 9 8 1 870.14 847.85 25.42 o -8 9 1 1042.16 1013.40 25.85 o -7 9 1 50.69 47.74 7.05 o -6 9 1 1196.24 1177.34 31.15 o -5 9 1 812.55 755.34 27.53 o -4 9 1 5873.48 5726.50 355.38 o -3 9 1 511.04 498.78 19.74 o -2 9 1 1898.20 2131.46 42.02 o -1 9 1 1714.77 1937.93 68.87 o 0 9 1 7889.67 8778.96 203.80 o 1 9 1 1748.77 1931.09 153.09 o 2 9 1 1896.58 2102.84 139.07 o 3 9 1 514.70 500.18 51.97 o 4 9 1 5841.96 5668.60 369.02 o 5 9 1 814.47 701.13 56.53 o 6 9 1 1209.96 1126.90 62.35 o 7 9 1 47.93 31.36 7.26 o 8 9 1 1039.86 917.21 25.64 o -8 10 1 15.77 14.22 12.12 o -7 10 1 478.70 485.99 18.84 o -6 10 1 298.32 256.80 10.63 o -5 10 1 1519.98 1447.01 96.65 o -4 10 1 20.02 22.54 7.44 o -3 10 1 2667.70 2770.85 171.09 o -2 10 1 192.79 229.51 8.73 o -1 10 1 5070.37 5688.59 218.72 o 0 10 1 100.99 101.68 12.46 o 1 10 1 5214.22 5768.79 425.43 o 2 10 1 194.03 215.53 8.83 o 3 10 1 2724.75 2751.06 191.11 o 4 10 1 20.84 30.88 5.85 o 5 10 1 1507.91 1419.17 47.91 o 6 10 1 295.57 272.49 32.36 o 7 10 1 465.23 436.29 18.74 o 8 10 1 15.06 21.87 12.32 o -7 11 1 78.49 73.48 8.38 o -6 11 1 363.84 357.24 12.16 o -5 11 1 145.68 153.89 7.92 o -4 11 1 1843.34 1759.76 109.38 o -3 11 1 351.58 306.89 11.09 o -2 11 1 2602.61 2575.33 23.93 o -1 11 1 156.64 159.31 10.42 o 0 11 1 4443.50 4559.35 128.75 o 1 11 1 155.37 143.22 7.70 o 2 11 1 2529.37 2588.36 142.48 o 3 11 1 352.24 346.74 41.91 o 4 11 1 1861.73 1727.28 83.30 o 5 11 1 143.64 129.11 12.26 o 6 11 1 376.19 359.64 12.86 o 7 11 1 77.97 78.03 8.65 o -6 12 1 7.82 15.54 17.89 o -5 12 1 655.16 576.06 22.16 o -4 12 1 64.09 60.64 5.88 o -3 12 1 1449.68 1384.37 64.64 o -2 12 1 98.80 96.08 5.69 o -1 12 1 1405.87 1420.44 50.92 o 0 12 1 67.84 63.55 5.68 o 1 12 1 1409.85 1486.75 65.45 o 2 12 1 100.35 99.65 5.65 o 3 12 1 1418.47 1357.25 75.68 o 4 12 1 63.92 51.45 5.38 o 5 12 1 624.57 589.01 27.98 o 6 12 1 6.74 21.75 8.83 o -5 13 1 27.32 32.19 6.64 o -4 13 1 417.27 395.41 23.81 o -3 13 1 35.13 10.39 8.91 o -2 13 1 714.08 685.03 15.73 o -1 13 1 83.07 88.00 7.47 o 0 13 1 338.03 298.36 11.37 o 1 13 1 81.98 71.02 7.69 o 2 13 1 716.01 686.17 18.07 o 3 13 1 37.83 33.80 8.64 o 4 13 1 412.00 375.11 32.34 o 5 13 1 27.31 29.92 9.34 o -3 14 1 484.77 408.18 41.30 o -2 14 1 26.80 21.04 6.62 o -1 14 1 330.53 288.42 11.93 o 0 14 1 51.69 40.18 5.45 o 1 14 1 317.37 267.03 23.83 o 2 14 1 26.01 21.35 14.49 o 3 14 1 493.53 396.45 15.36 o 0 0 2 12381.96 13073.21 55.73 o 1 0 2 2.14 200.74 14.01 o 2 0 2 1141.06 1014.02 9.07 o 3 0 2 579.45 469.95 12.56 o 4 0 2 35276.88 33446.11 824.61 o 5 0 2 63.00 64.43 2.71 o 6 0 2 584.72 590.11 70.57 o 7 0 2 658.74 646.56 31.96 o 8 0 2 1690.77 1700.49 143.86 o 9 0 2 14.35 20.33 7.12 o 10 0 2 131.18 138.54 9.84 o -10 1 2 112.64 130.69 18.88 o -9 1 2 1249.38 1254.00 175.26 o -8 1 2 90.92 96.21 6.73 o -7 1 2 1180.59 1168.72 68.56 o -6 1 2 764.15 738.01 70.55 o -5 1 2 5523.44 5180.20 195.97 o -4 1 2 391.26 414.48 13.17 o -3 1 2 6989.92 6601.24 187.69 o -2 1 2 5656.29 5333.70 218.15 o -1 1 2 41210.51 38655.54 2899.62 o 0 1 2 40.59 170.40 13.86 o 1 1 2 40993.03 38428.75 3512.82 o 2 1 2 5627.00 5307.45 248.32 o 3 1 2 6344.93 6414.20 80.19 o 4 1 2 374.51 416.13 10.79 o 5 1 2 5282.37 5075.53 104.33 o 6 1 2 760.02 711.43 16.41 o 7 1 2 1163.25 1048.01 27.31 o 8 1 2 88.71 94.19 5.29 o 9 1 2 1251.88 1226.37 16.35 o 10 1 2 114.88 120.89 6.47 o -10 2 2 245.37 236.45 12.13 o -9 2 2 6.83 22.66 4.13 o -8 2 2 2346.16 2137.03 24.52 o -7 2 2 171.44 161.08 8.31 o -6 2 2 2674.75 2391.43 21.40 o -5 2 2 965.20 913.41 34.00 o -4 2 2 12688.09 12490.52 146.36 o -3 2 2 4149.86 4408.59 124.54 o -2 2 2 1868.89 1638.37 112.80 o -1 2 2 3641.06 5011.44 622.06 o 0 2 2 19144.08 20516.10 2859.94 o 1 2 2 3647.00 4100.55 477.45 o 2 2 2 1847.50 1488.69 128.03 o 3 2 2 4130.74 3940.82 325.94 o 4 2 2 12631.13 11814.36 635.79 o 5 2 2 975.45 891.53 11.68 o 6 2 2 2667.57 2435.67 23.22 o 7 2 2 179.31 192.03 8.39 o 8 2 2 2335.39 2172.38 24.35 o 9 2 2 5.86 19.24 3.98 o 10 2 2 259.84 215.15 11.53 o -10 3 2 5.40 10.06 7.75 o -9 3 2 482.57 443.37 14.02 o -8 3 2 204.67 218.62 10.46 o -7 3 2 1172.92 1155.22 18.03 o -6 3 2 45.90 57.60 4.57 o -5 3 2 3166.86 3272.38 67.11 o -4 3 2 136.85 168.28 4.65 o -3 3 2 10359.13 11203.70 237.27 o -2 3 2 3425.55 4173.23 265.83 o -1 3 2 6861.30 7750.71 570.94 o 0 3 2 4818.88 6170.48 705.50 o 1 3 2 6850.74 6764.67 879.29 o 2 3 2 3461.71 3662.31 311.88 o 3 3 2 10476.00 10158.71 1084.89 o 4 3 2 148.71 171.42 4.96 o 5 3 2 3260.40 3159.69 64.93 o 6 3 2 50.28 54.43 4.89 o 7 3 2 1174.65 1120.11 19.89 o 8 3 2 199.77 217.59 11.11 o 9 3 2 453.06 499.45 15.23 o 10 3 2 5.49 20.05 8.11 o -10 4 2 181.68 191.10 12.20 o -9 4 2 169.64 176.40 11.21 o -8 4 2 610.69 654.10 15.76 o -7 4 2 38.76 31.51 4.93 o -6 4 2 3324.06 3289.40 44.40 o -5 4 2 353.41 320.81 7.25 o -4 4 2 1670.69 1662.38 18.27 o -3 4 2 491.58 598.63 7.63 o -2 4 2 11809.59 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