data_2300468 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.6011 _cell_length_b 8.5219 _cell_length_c 31.4741 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7673 _[local]_cod_data_source_file kk5175Br2sup3.hkl _[local]_cod_data_source_block Br2 _shelx_title ' P212121 1425 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.49 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' 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 13734.65 13431.04 140.52 o 4 0 0 5142.56 4916.33 65.58 o 6 0 0 47.59 96.45 33.31 o 1 1 0 10052.19 10152.46 119.13 o 2 1 0 368.91 345.25 14.37 o 3 1 0 236.45 249.32 13.05 o 4 1 0 15.31 6.70 6.15 o 5 1 0 696.69 736.22 34.48 o 6 1 0 14.26 33.95 20.14 o 7 1 0 2.70 50.11 34.50 o 0 2 0 352.89 366.04 16.38 o 1 2 0 5122.22 5027.81 42.35 o 2 2 0 1835.68 1848.15 23.56 o 3 2 0 6064.26 5803.74 63.63 o 4 2 0 113.87 146.80 11.75 o 5 2 0 4109.85 3974.87 104.67 o 6 2 0 1202.88 1221.74 52.09 o 7 2 0 610.78 738.53 83.49 o 1 3 0 88.96 118.99 5.71 o 2 3 0 1383.53 1492.95 23.17 o 3 3 0 700.37 697.34 22.13 o 4 3 0 89.92 100.84 10.41 o 5 3 0 42.96 16.35 8.91 o 6 3 0 20.48 21.59 17.22 o 7 3 0 79.91 201.01 51.49 o 0 4 0 4199.70 4190.23 83.18 o 1 4 0 1014.40 933.98 22.94 o 2 4 0 8187.78 7932.75 87.57 o 3 4 0 2537.19 2550.41 48.47 o 4 4 0 459.54 491.26 30.17 o 5 4 0 1635.41 1576.72 94.97 o 6 4 0 965.82 830.35 41.97 o 1 5 0 310.22 356.16 18.86 o 2 5 0 55.64 38.46 9.54 o 3 5 0 546.73 539.62 26.30 o 4 5 0 66.93 50.41 15.70 o 5 5 0 4.08 9.90 12.95 o 6 5 0 2.29 24.32 48.10 o 0 6 0 10856.79 11109.06 290.27 o 1 6 0 766.06 781.41 27.86 o 2 6 0 4314.09 4180.43 70.04 o 3 6 0 423.79 428.20 24.55 o 4 6 0 1558.57 1546.88 40.40 o 5 6 0 234.86 150.13 48.08 o 6 6 0 227.18 271.33 52.37 o 1 7 0 295.91 265.60 27.30 o 2 7 0 13.95 19.79 11.99 o 3 7 0 10.75 14.39 12.84 o 4 7 0 103.65 83.75 49.31 o 5 7 0 4.09 7.52 15.64 o 0 8 0 17.15 33.03 22.96 o 1 8 0 950.69 963.37 51.74 o 2 8 0 276.57 302.45 26.80 o 3 8 0 847.51 894.52 41.09 o 4 8 0 25.36 66.38 23.45 o 5 8 0 1685.42 1910.66 130.73 o 1 9 0 61.98 64.65 19.84 o 2 9 0 9.96 -16.05 18.93 o 3 9 0 70.59 81.39 22.66 o 4 9 0 18.69 11.87 20.15 o 0 10 0 1390.83 1296.27 97.42 o 1 10 0 302.66 272.69 65.93 o 2 10 0 1280.63 1140.22 132.49 o 3 10 0 7.89 38.72 41.80 o 1 0 1 22183.05 22274.40 219.99 o 2 0 1 282.81 324.97 8.45 o 3 0 1 4334.59 4056.36 39.59 o 4 0 1 199.02 200.11 10.46 o 5 0 1 1267.23 1225.84 38.23 o 6 0 1 1.09 45.49 19.25 o 7 0 1 859.98 899.37 53.76 o -7 1 1 24.37 109.45 40.50 o -6 1 1 32.26 12.14 26.18 o -5 1 1 404.95 411.27 23.46 o -4 1 1 46.69 46.45 8.56 o -3 1 1 827.10 877.88 17.53 o -2 1 1 1963.72 2016.78 31.55 o -1 1 1 370.71 377.70 10.65 o 1 1 1 421.33 431.35 28.06 o 2 1 1 1951.84 2031.75 36.48 o 3 1 1 903.46 944.44 28.53 o 4 1 1 77.90 59.63 10.44 o 5 1 1 439.23 437.76 19.85 o 6 1 1 57.75 59.21 18.51 o 7 1 1 9.92 31.53 22.05 o -7 2 1 63.68 158.98 45.16 o -6 2 1 1728.14 1642.21 53.30 o -5 2 1 826.47 909.44 36.98 o -4 2 1 4260.02 4210.94 60.07 o -3 2 1 885.20 882.68 22.04 o -2 2 1 11226.41 11233.62 87.74 o -1 2 1 2488.60 2556.13 42.54 o 0 2 1 6955.05 7048.83 76.27 o 1 2 1 2649.39 2700.45 38.69 o 2 2 1 11719.86 11531.72 107.03 o 3 2 1 777.90 805.11 24.29 o 4 2 1 4338.54 4182.98 67.93 o 5 2 1 680.88 682.05 32.51 o 6 2 1 1572.39 1693.41 60.94 o 7 2 1 53.97 130.57 42.99 o -7 3 1 166.96 196.31 49.67 o -6 3 1 88.28 82.91 16.97 o -5 3 1 791.39 839.93 31.40 o -4 3 1 6.60 24.11 7.05 o -3 3 1 2285.27 2325.25 42.01 o -2 3 1 10.92 41.21 4.77 o -1 3 1 443.75 488.84 15.57 o 0 3 1 3096.50 3299.38 53.30 o 1 3 1 278.19 310.68 9.34 o 2 3 1 10.59 39.02 4.20 o 3 3 1 2405.60 2360.15 42.09 o 4 3 1 20.83 49.29 9.13 o 5 3 1 702.77 749.49 46.68 o 6 3 1 87.20 61.48 14.48 o 7 3 1 179.87 180.87 51.15 o -6 4 1 197.52 238.78 25.67 o -5 4 1 971.93 950.89 67.03 o -4 4 1 3682.38 3687.16 89.45 o -3 4 1 2536.97 2452.17 35.80 o -2 4 1 1409.12 1290.29 32.93 o -1 4 1 7169.13 7163.56 73.21 o 0 4 1 4658.20 4617.55 56.61 o 1 4 1 6475.91 6445.18 68.32 o 2 4 1 1344.13 1236.29 29.25 o 3 4 1 2488.76 2405.43 34.33 o 4 4 1 3525.20 3404.05 83.39 o 5 4 1 821.75 791.28 44.58 o 6 4 1 299.09 312.20 47.03 o -6 5 1 33.43 39.21 42.99 o -5 5 1 248.16 241.35 27.87 o -4 5 1 100.66 118.48 19.38 o -3 5 1 56.17 50.99 8.54 o -2 5 1 321.96 342.06 15.30 o -1 5 1 366.60 394.00 18.82 o 0 5 1 318.87 267.23 15.71 o 1 5 1 359.18 370.09 18.16 o 2 5 1 358.37 345.20 20.13 o 3 5 1 73.42 79.49 9.41 o 4 5 1 53.57 58.72 17.75 o 5 5 1 249.01 255.24 29.05 o 6 5 1 22.89 42.26 15.61 o -6 6 1 259.68 242.11 52.68 o -5 6 1 363.34 409.67 56.75 o -4 6 1 558.01 509.74 23.26 o -3 6 1 2546.91 2443.74 58.29 o -2 6 1 473.79 505.60 26.95 o -1 6 1 3568.66 3444.79 56.53 o 0 6 1 991.58 1072.71 34.40 o 1 6 1 3639.84 3557.46 57.76 o 2 6 1 273.14 307.13 18.88 o 3 6 1 2669.48 2653.01 60.89 o 4 6 1 471.62 439.35 37.41 o 5 6 1 367.99 440.06 37.56 o 6 6 1 227.66 191.02 45.46 o -5 7 1 159.64 172.25 26.97 o -4 7 1 123.19 179.75 27.26 o -3 7 1 475.45 463.71 28.16 o -2 7 1 222.51 221.60 24.87 o -1 7 1 124.05 150.99 43.54 o 0 7 1 272.12 253.39 38.16 o 1 7 1 180.57 163.19 19.79 o 2 7 1 185.62 186.85 19.31 o 3 7 1 429.16 400.03 25.96 o 4 7 1 132.25 145.25 26.05 o 5 7 1 145.87 100.20 22.79 o -5 8 1 31.85 51.80 57.76 o -4 8 1 1211.81 1215.89 65.68 o -3 8 1 118.76 131.09 18.53 o -2 8 1 3685.72 3602.18 182.97 o -1 8 1 83.82 89.70 19.92 o 0 8 1 1940.04 1856.11 72.26 o 1 8 1 132.12 136.76 24.05 o 2 8 1 3773.23 3628.71 85.64 o 3 8 1 166.21 176.18 20.71 o 4 8 1 1432.46 1416.40 72.05 o 5 8 1 50.04 54.19 26.06 o -4 9 1 63.90 95.04 60.21 o -3 9 1 380.50 338.09 32.56 o -2 9 1 19.96 5.07 17.02 o -1 9 1 53.81 35.32 17.01 o 0 9 1 151.10 122.37 24.46 o 1 9 1 28.62 53.84 19.33 o 2 9 1 21.42 22.85 24.47 o 3 9 1 391.82 381.08 30.55 o 4 9 1 36.65 54.72 23.72 o -3 10 1 1300.20 1309.23 108.72 o -2 10 1 55.64 77.14 25.03 o -1 10 1 1377.05 1454.59 73.38 o 0 10 1 50.21 76.00 24.04 o 1 10 1 1365.96 1340.77 69.54 o 2 10 1 55.15 90.06 45.75 o 3 10 1 1082.00 1043.47 97.59 o 0 11 1 75.69 75.32 26.03 o 1 0 2 1289.95 1412.99 20.53 o 2 0 2 12880.87 12694.75 99.28 o 3 0 2 222.50 253.83 10.06 o 4 0 2 5176.01 5124.48 66.20 o 5 0 2 129.36 128.52 10.70 o 6 0 2 1460.66 1459.67 103.51 o 7 0 2 233.54 299.98 49.20 o -7 1 2 62.74 143.85 42.97 o -6 1 2 315.18 299.30 30.75 o -5 1 2 323.05 355.15 21.75 o -4 1 2 534.93 526.92 26.66 o -3 1 2 1509.59 1487.72 25.64 o -2 1 2 1646.73 1679.66 23.37 o -1 1 2 8098.20 8406.28 77.92 o 1 1 2 8004.42 8239.17 80.43 o 2 1 2 1769.16 1794.35 48.89 o 3 1 2 1661.29 1710.46 39.25 o 4 1 2 597.15 616.98 24.52 o 5 1 2 223.41 224.56 14.66 o 6 1 2 346.94 376.10 34.80 o 7 1 2 51.23 54.05 36.32 o -7 2 2 486.49 573.63 75.08 o -6 2 2 184.39 218.40 32.13 o -5 2 2 811.45 756.17 53.75 o -4 2 2 931.55 920.70 38.95 o -3 2 2 3663.67 3549.23 52.32 o -2 2 2 783.84 760.45 14.42 o -1 2 2 19912.86 19991.30 147.90 o 0 2 2 4236.21 4335.46 55.08 o 1 2 2 20685.69 20451.42 135.57 o 2 2 2 657.91 649.50 22.26 o 3 2 2 3416.89 3246.79 51.63 o 4 2 2 921.20 942.10 30.77 o 5 2 2 539.69 516.11 24.71 o 6 2 2 115.07 143.26 24.76 o 7 2 2 426.74 459.16 65.03 o -7 3 2 8.05 31.55 31.06 o -6 3 2 1332.31 1306.81 49.35 o -5 3 2 769.45 767.83 30.04 o -4 3 2 2472.02 2460.95 47.52 o -3 3 2 366.82 381.26 15.64 o -2 3 2 1117.44 1043.01 16.82 o -1 3 2 2345.60 2361.17 37.87 o 0 3 2 739.37 677.34 22.35 o 1 3 2 2122.86 2172.21 29.55 o 2 3 2 1141.94 1064.49 19.81 o 3 3 2 298.55 296.51 14.62 o 4 3 2 2626.22 2613.30 45.77 o 5 3 2 728.05 714.80 29.47 o 6 3 2 1309.35 1263.26 49.88 o 7 3 2 4.96 6.11 25.31 o -6 4 2 394.26 449.48 74.16 o -5 4 2 868.22 831.15 43.89 o -4 4 2 1876.01 1911.71 46.93 o -3 4 2 1119.92 1157.66 24.06 o -2 4 2 2115.45 2033.86 55.16 o -1 4 2 1846.96 1794.69 32.22 o 0 4 2 4561.56 4505.36 56.06 o 1 4 2 2008.26 1915.57 37.66 o 2 4 2 2325.00 2281.53 40.69 o 3 4 2 1378.92 1400.96 24.24 o 4 4 2 1864.71 1800.73 44.81 o 5 4 2 982.08 1044.80 51.66 o 6 4 2 331.33 342.93 28.58 o -6 5 2 69.84 91.18 33.31 o -5 5 2 120.91 135.72 21.30 o -4 5 2 79.43 52.05 6.88 o -3 5 2 255.31 253.06 15.42 o -2 5 2 288.26 327.28 15.32 o -1 5 2 2801.70 2856.06 46.52 o 0 5 2 876.85 933.74 26.36 o 1 5 2 3069.09 3058.55 53.95 o 2 5 2 257.86 321.83 14.65 o 3 5 2 363.50 333.34 19.21 o 4 5 2 92.80 69.92 17.88 o 5 5 2 161.19 204.99 26.79 o 6 5 2 53.17 100.53 17.73 o -6 6 2 659.42 626.65 73.65 o -5 6 2 204.31 215.13 28.34 o -4 6 2 1364.74 1465.03 40.43 o -3 6 2 511.98 495.44 25.83 o -2 6 2 2853.27 2888.38 61.80 o -1 6 2 1505.44 1530.77 70.83 o 0 6 2 1540.87 1482.40 36.35 o 1 6 2 1586.51 1537.56 41.48 o 2 6 2 2869.27 2838.50 44.39 o 3 6 2 420.05 402.35 20.87 o 4 6 2 1380.68 1464.94 64.78 o 5 6 2 157.43 154.82 26.13 o 6 6 2 657.52 728.43 79.94 o -5 7 2 66.00 77.63 44.08 o -4 7 2 496.61 453.94 38.30 o -3 7 2 235.92 250.44 20.74 o -2 7 2 255.90 226.11 17.74 o -1 7 2 1420.20 1296.42 56.32 o 0 7 2 1123.59 1086.90 51.57 o 1 7 2 1362.69 1364.05 48.68 o 2 7 2 310.76 297.69 15.24 o 3 7 2 283.06 263.07 26.52 o 4 7 2 475.13 497.18 41.63 o 5 7 2 36.88 20.89 19.79 o -5 8 2 339.43 381.53 62.00 o -4 8 2 52.55 40.57 18.77 o -3 8 2 1497.35 1552.74 73.89 o -2 8 2 517.87 521.04 39.29 o -1 8 2 1751.85 1730.68 69.93 o 0 8 2 60.24 77.82 21.99 o 1 8 2 1699.86 1671.61 68.98 o 2 8 2 598.31 608.55 35.49 o 3 8 2 1712.48 1767.89 58.15 o 4 8 2 68.11 60.35 20.62 o 5 8 2 312.18 342.85 39.51 o -4 9 2 308.17 270.24 58.26 o -3 9 2 71.83 71.40 19.52 o -2 9 2 340.13 354.29 35.12 o -1 9 2 364.59 406.41 47.55 o 0 9 2 202.85 194.38 34.22 o 1 9 2 342.45 368.14 36.34 o 2 9 2 327.10 284.08 42.58 o 3 9 2 81.18 91.18 24.93 o 4 9 2 316.39 287.44 70.68 o -3 10 2 128.32 137.21 42.68 o -2 10 2 627.43 591.69 46.33 o -1 10 2 69.42 66.58 23.13 o 0 10 2 637.03 645.72 49.56 o 1 10 2 48.29 25.05 27.51 o 2 10 2 618.28 606.69 99.50 o 3 10 2 114.20 260.20 85.30 o 0 11 2 213.52 213.66 61.40 o 1 0 3 1891.73 2030.02 36.13 o 2 0 3 1634.44 1888.38 25.76 o 3 0 3 1844.97 1815.46 28.64 o 4 0 3 1005.46 1061.87 23.42 o 5 0 3 3579.38 3422.65 91.48 o 6 0 3 165.13 212.69 45.46 o 7 0 3 344.34 347.36 51.66 o -7 1 3 126.88 209.64 49.53 o -6 1 3 467.14 513.94 39.51 o -5 1 3 75.39 108.70 14.44 o -4 1 3 1732.43 1644.32 33.95 o -3 1 3 4164.75 4258.20 67.44 o -2 1 3 8100.85 8076.82 60.49 o -1 1 3 12544.65 12559.98 84.78 o 0 1 3 3247.04 3251.89 58.30 o 1 1 3 11916.31 12078.09 81.79 o 2 1 3 8601.98 8593.09 122.06 o 3 1 3 4375.98 4418.23 70.21 o 4 1 3 1594.23 1487.48 39.36 o 5 1 3 54.48 64.47 11.31 o 6 1 3 513.97 656.57 45.97 o 7 1 3 108.66 161.84 28.30 o -7 2 3 29.64 11.57 29.42 o -6 2 3 239.84 298.06 26.93 o -5 2 3 37.87 54.05 11.72 o -4 2 3 1432.67 1429.19 40.45 o -3 2 3 1340.44 1341.43 26.33 o -2 2 3 4158.29 4071.90 45.70 o -1 2 3 755.14 745.55 18.30 o 0 2 3 34034.72 34098.04 280.63 o 1 2 3 710.42 691.93 17.85 o 2 2 3 4009.88 3936.32 60.41 o 3 2 3 1257.52 1350.15 32.17 o 4 2 3 1137.02 1069.32 32.61 o 5 2 3 18.45 17.56 9.74 o 6 2 3 282.96 336.46 25.06 o 7 2 3 57.42 94.39 22.81 o -7 3 3 395.65 483.77 75.90 o -6 3 3 28.77 59.02 15.28 o -5 3 3 1724.36 1791.25 63.03 o -4 3 3 526.96 499.90 24.53 o -3 3 3 2925.76 2888.71 37.93 o -2 3 3 177.94 190.98 9.52 o -1 3 3 3917.50 3802.12 48.33 o 0 3 3 142.03 161.99 11.96 o 1 3 3 3868.94 3796.99 42.47 o 2 3 3 259.11 279.62 8.92 o 3 3 3 2569.24 2542.35 43.78 o 4 3 3 591.21 559.15 20.74 o 5 3 3 1725.93 1747.55 45.82 o 6 3 3 18.48 23.69 12.62 o 7 3 3 314.85 382.41 63.01 o -6 4 3 610.80 681.92 52.43 o -5 4 3 867.68 900.75 44.65 o -4 4 3 200.57 211.46 16.52 o -3 4 3 975.41 944.89 21.85 o -2 4 3 2318.24 2268.38 38.96 o -1 4 3 1539.40 1566.72 33.10 o 0 4 3 6279.04 6593.71 71.21 o 1 4 3 1392.36 1418.09 32.20 o 2 4 3 2468.61 2511.73 34.78 o 3 4 3 1064.71 1001.28 31.47 o 4 4 3 157.74 197.19 15.70 o 5 4 3 683.88 619.36 57.13 o 6 4 3 498.24 493.12 33.45 o -6 5 3 284.30 236.93 35.09 o -5 5 3 54.59 65.30 27.18 o -4 5 3 1365.29 1370.30 33.65 o -3 5 3 618.33 653.92 24.21 o -2 5 3 3374.39 3301.46 57.25 o -1 5 3 295.25 283.51 16.26 o 0 5 3 3251.80 3223.77 50.91 o 1 5 3 270.13 266.84 18.76 o 2 5 3 3123.49 3031.67 48.96 o 3 5 3 618.35 624.45 26.22 o 4 5 3 1279.45 1329.99 122.31 o 5 5 3 48.80 62.58 19.85 o 6 5 3 251.96 193.46 32.00 o -6 6 3 105.91 77.67 39.58 o -5 6 3 1214.22 1280.73 153.98 o -4 6 3 114.21 132.53 16.69 o -3 6 3 571.24 605.98 30.37 o -2 6 3 2150.70 2136.81 47.32 o -1 6 3 715.68 719.24 31.79 o 0 6 3 422.71 454.16 22.76 o 1 6 3 506.15 497.82 23.74 o 2 6 3 2065.06 2074.60 39.83 o 3 6 3 585.70 610.54 25.20 o 4 6 3 88.85 72.65 20.97 o 5 6 3 1178.75 1220.39 62.23 o 6 6 3 82.52 50.49 29.01 o -5 7 3 312.09 314.42 55.80 o -4 7 3 27.71 53.54 20.76 o -3 7 3 637.47 619.16 31.77 o -2 7 3 650.06 635.22 45.51 o -1 7 3 2078.89 2100.61 72.52 o 0 7 3 269.97 275.55 29.10 o 1 7 3 1863.08 1801.90 66.27 o 2 7 3 763.04 760.64 25.83 o 3 7 3 825.88 825.16 36.95 o 4 7 3 49.27 83.95 22.37 o 5 7 3 269.71 255.44 34.33 o -5 8 3 40.30 12.43 38.15 o -4 8 3 566.95 574.64 50.56 o -3 8 3 118.34 129.79 35.62 o -2 8 3 1468.36 1413.35 63.37 o -1 8 3 0.89 3.34 15.35 o 0 8 3 3123.24 2937.15 92.94 o 1 8 3 4.82 21.92 17.53 o 2 8 3 1462.72 1421.65 52.82 o 3 8 3 106.01 89.94 16.09 o 4 8 3 615.38 652.44 50.64 o 5 8 3 23.91 19.33 22.57 o -4 9 3 207.68 163.18 45.87 o -3 9 3 644.62 697.19 47.07 o -2 9 3 198.30 201.07 28.68 o -1 9 3 433.64 408.01 38.01 o 0 9 3 191.60 161.06 31.85 o 1 9 3 426.30 462.49 40.18 o 2 9 3 164.80 142.57 20.63 o 3 9 3 576.63 565.73 48.42 o 4 9 3 329.06 356.81 71.12 o -3 10 3 201.19 248.70 52.59 o -2 10 3 67.70 79.42 23.75 o -1 10 3 526.99 528.91 45.18 o 0 10 3 12.29 24.81 20.47 o 1 10 3 565.40 552.41 79.51 o 2 10 3 54.00 52.86 22.77 o 3 10 3 163.85 206.87 50.60 o 0 11 3 862.19 953.74 63.17 o 1 0 4 1431.02 1626.00 33.83 o 2 0 4 3370.12 3331.74 37.89 o 3 0 4 23.07 22.54 4.41 o 4 0 4 1075.31 1078.35 25.24 o 5 0 4 468.86 496.77 33.77 o 6 0 4 322.60 361.50 55.13 o 7 0 4 10.43 26.55 24.31 o -7 1 4 294.40 388.74 64.60 o -6 1 4 231.47 263.28 29.02 o -5 1 4 2566.46 2635.16 59.43 o -4 1 4 1306.00 1283.95 30.31 o -3 1 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