data_2300467 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.6130 _cell_length_b 8.5301 _cell_length_c 31.4348 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7678 _cod_data_source_file kk5175Br1sup2.hkl _cod_data_source_block Br1 #BEGIN Tags that were not found in dictionaries: _shelx_title ' P212121 1430 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 13784.42 12898.84 331.72 o 4 0 0 5015.98 4793.70 233.59 o 6 0 0 50.68 97.48 48.33 o 1 1 0 10166.64 10347.85 251.06 o 2 1 0 368.45 375.36 30.94 o 3 1 0 220.26 286.01 33.35 o 4 1 0 13.74 25.37 13.35 o 5 1 0 667.23 709.99 98.70 o 6 1 0 14.16 27.39 20.76 o 7 1 0 2.20 53.45 48.08 o 0 2 0 326.85 361.16 26.38 o 1 2 0 5207.26 4945.32 165.16 o 2 2 0 1873.18 1945.62 78.07 o 3 2 0 6014.69 6065.58 256.26 o 4 2 0 106.56 129.95 45.60 o 5 2 0 4044.39 3857.07 246.89 o 6 2 0 1180.32 1337.92 160.27 o 7 2 0 576.97 560.08 115.71 o 1 3 0 87.65 96.13 10.70 o 2 3 0 1406.15 1498.02 50.42 o 3 3 0 716.21 639.15 82.90 o 4 3 0 84.93 130.29 48.66 o 5 3 0 37.99 46.19 28.91 o 6 3 0 14.81 25.40 33.12 o 7 3 0 86.21 93.10 45.28 o 0 4 0 4428.50 4633.26 158.49 o 1 4 0 1028.71 914.17 29.91 o 2 4 0 8454.20 8275.00 203.61 o 3 4 0 2634.13 2711.91 139.90 o 4 4 0 483.25 429.49 162.53 o 5 4 0 1725.35 1717.39 179.34 o 6 4 0 955.32 900.96 140.41 o 1 5 0 323.94 366.78 29.47 o 2 5 0 61.98 44.34 13.03 o 3 5 0 549.91 505.25 54.87 o 4 5 0 65.84 58.86 14.54 o 5 5 0 5.39 34.78 27.40 o 6 5 0 1.76 2.23 24.90 o 0 6 0 11486.37 12993.91 359.97 o 1 6 0 856.08 872.80 44.52 o 2 6 0 4532.17 4434.36 191.73 o 3 6 0 434.96 429.77 80.43 o 4 6 0 1636.58 1509.36 168.88 o 5 6 0 211.70 223.20 70.82 o 6 6 0 245.52 304.28 94.72 o 1 7 0 321.56 345.56 27.59 o 2 7 0 25.81 81.46 41.66 o 3 7 0 13.50 -6.71 29.23 o 4 7 0 135.75 110.56 52.92 o 5 7 0 2.09 2.83 31.60 o 0 8 0 21.12 55.45 22.80 o 1 8 0 1058.17 1060.35 46.95 o 2 8 0 332.10 289.86 49.69 o 3 8 0 995.63 940.60 149.61 o 4 8 0 24.70 24.31 29.61 o 5 8 0 1866.85 2229.40 267.23 o 1 9 0 74.58 63.11 19.86 o 2 9 0 5.82 -12.67 17.02 o 3 9 0 64.41 46.05 24.02 o 4 9 0 16.57 -31.78 53.20 o 0 10 0 1682.81 1458.65 152.65 o 1 10 0 353.06 318.64 51.90 o 2 10 0 1504.20 1533.51 109.28 o 3 10 0 6.68 85.65 38.65 o 1 11 0 33.95 22.35 52.26 o 1 0 1 22250.36 21936.75 315.31 o 2 0 1 256.42 323.42 28.27 o 3 0 1 4308.07 3858.97 126.22 o 4 0 1 184.39 206.85 34.60 o 5 0 1 1241.06 1169.64 87.70 o 6 0 1 1.01 26.05 20.34 o 7 0 1 857.36 965.24 97.85 o -7 1 1 24.99 46.66 38.08 o -6 1 1 37.17 23.04 18.49 o -5 1 1 419.93 419.16 52.42 o -4 1 1 45.43 20.82 13.34 o -3 1 1 841.17 850.29 56.48 o -2 1 1 1939.42 1961.18 72.61 o -1 1 1 386.28 435.51 36.66 o 1 1 1 438.44 477.16 38.70 o 2 1 1 1927.76 2043.07 76.27 o 3 1 1 915.59 957.72 60.66 o 4 1 1 75.90 50.75 14.61 o 5 1 1 452.11 407.04 52.42 o 6 1 1 63.18 35.76 19.30 o 7 1 1 11.28 10.37 33.09 o -7 2 1 70.20 60.10 35.84 o -6 2 1 1690.11 1909.14 189.32 o -5 2 1 797.24 780.24 110.33 o -4 2 1 4260.13 4209.50 233.12 o -3 2 1 866.30 853.38 88.58 o -2 2 1 11424.53 10862.91 222.24 o -1 2 1 2490.14 2476.54 55.78 o 0 2 1 7096.39 7170.99 177.40 o 1 2 1 2649.91 2666.57 114.17 o 2 2 1 11931.29 11444.70 228.85 o 3 2 1 759.54 791.41 86.64 o 4 2 1 4345.29 4470.08 319.25 o 5 2 1 654.31 777.33 111.60 o 6 2 1 1534.94 1635.16 176.53 o 7 2 1 61.24 71.21 54.46 o -7 3 1 167.64 90.29 54.20 o -6 3 1 111.20 100.05 49.65 o -5 3 1 786.18 822.48 114.93 o -4 3 1 6.98 43.83 32.84 o -3 3 1 2341.75 2323.26 158.57 o -2 3 1 10.62 27.49 12.47 o -1 3 1 470.54 500.71 26.61 o 0 3 1 3166.91 3441.49 121.60 o 1 3 1 298.22 304.17 13.23 o 2 3 1 11.07 34.28 55.14 o 3 3 1 2461.96 2371.43 157.94 o 4 3 1 20.24 48.94 35.62 o 5 3 1 697.57 609.15 100.16 o 6 3 1 109.69 86.33 51.54 o 7 3 1 181.40 329.67 92.20 o -6 4 1 201.34 190.56 72.77 o -5 4 1 978.16 1081.00 140.88 o -4 4 1 3783.63 3573.44 119.93 o -3 4 1 2610.55 2438.88 120.81 o -2 4 1 1432.97 1324.24 72.62 o -1 4 1 7363.79 7363.33 149.24 o 0 4 1 4733.38 4992.37 273.23 o 1 4 1 6650.39 6314.67 404.17 o 2 4 1 1366.48 1209.36 69.68 o 3 4 1 2570.78 2278.22 84.08 o 4 4 1 3617.61 3683.27 241.41 o 5 4 1 827.43 832.80 123.57 o 6 4 1 298.29 295.17 85.49 o -6 5 1 36.02 -10.17 37.31 o -5 5 1 258.22 250.56 74.78 o -4 5 1 104.51 129.72 19.72 o -3 5 1 56.05 57.94 21.26 o -2 5 1 331.66 300.08 26.65 o -1 5 1 375.27 350.36 51.86 o 0 5 1 322.49 330.34 29.87 o 1 5 1 368.22 392.74 33.51 o 2 5 1 370.29 368.52 28.26 o 3 5 1 73.13 80.72 21.87 o 4 5 1 58.16 79.10 14.75 o 5 5 1 259.23 296.18 79.21 o 6 5 1 25.84 26.30 35.34 o -6 6 1 272.39 231.86 79.31 o -5 6 1 361.34 463.20 106.89 o -4 6 1 601.02 561.49 102.50 o -3 6 1 2649.68 2387.64 87.90 o -2 6 1 510.89 551.14 37.96 o -1 6 1 3803.48 3780.51 93.56 o 0 6 1 1077.35 1293.12 56.92 o 1 6 1 3886.45 3918.99 129.48 o 2 6 1 294.76 320.10 69.95 o 3 6 1 2781.78 2576.62 136.20 o 4 6 1 509.55 493.86 101.41 o 5 6 1 374.04 379.97 97.68 o 6 6 1 241.74 262.69 87.06 o -5 7 1 187.45 299.33 92.71 o -4 7 1 111.89 111.95 47.43 o -3 7 1 526.58 506.45 97.71 o -2 7 1 250.94 270.61 71.49 o -1 7 1 147.01 155.86 17.92 o 0 7 1 309.84 331.54 28.04 o 1 7 1 210.85 248.25 24.95 o 2 7 1 209.80 178.14 59.76 o 3 7 1 476.03 478.48 98.87 o 4 7 1 119.68 126.37 64.01 o 5 7 1 172.23 109.25 60.23 o -5 8 1 25.82 -4.28 40.63 o -4 8 1 1358.23 1321.61 187.54 o -3 8 1 125.27 115.54 59.24 o -2 8 1 4117.18 3992.90 169.09 o -1 8 1 96.14 128.35 31.09 o 0 8 1 2174.19 2342.18 75.00 o 1 8 1 150.85 173.97 26.72 o 2 8 1 4197.25 4460.48 303.42 o 3 8 1 176.77 174.45 73.02 o 4 8 1 1601.82 1704.42 217.69 o 5 8 1 43.19 139.13 84.19 o -4 9 1 65.79 123.74 51.34 o -3 9 1 404.47 378.06 57.79 o -2 9 1 22.33 43.23 64.51 o -1 9 1 60.09 37.29 16.04 o 0 9 1 186.65 180.92 22.47 o 1 9 1 31.08 8.18 17.65 o 2 9 1 22.49 12.32 18.66 o 3 9 1 413.81 391.05 101.87 o 4 9 1 36.34 84.91 59.66 o -3 10 1 1461.15 1298.06 202.06 o -2 10 1 75.90 159.12 40.55 o -1 10 1 1624.61 1583.92 81.29 o 0 10 1 63.00 38.27 21.31 o 1 10 1 1614.87 1382.98 108.46 o 2 10 1 78.18 154.21 40.57 o 3 10 1 1224.50 1302.38 163.76 o -1 11 1 27.46 -35.01 40.22 o 0 11 1 82.72 46.04 24.14 o 1 11 1 41.28 0.39 33.30 o 1 0 2 1305.31 1304.92 43.18 o 2 0 2 12843.75 12279.22 228.24 o 3 0 2 212.88 207.21 27.70 o 4 0 2 5164.45 4944.97 166.60 o 5 0 2 116.93 92.37 25.66 o 6 0 2 1394.53 1501.38 111.51 o 7 0 2 242.99 313.93 60.34 o -7 1 2 54.76 30.55 29.00 o -6 1 2 307.44 353.80 54.36 o -5 1 2 324.18 320.64 47.55 o -4 1 2 553.44 594.85 54.13 o -3 1 2 1513.21 1490.23 74.34 o -2 1 2 1683.26 1693.73 67.40 o -1 1 2 8100.47 8236.38 283.65 o 1 1 2 8004.46 8100.32 210.86 o 2 1 2 1801.40 1805.26 57.69 o 3 1 2 1660.75 1677.20 79.60 o 4 1 2 616.47 638.77 47.81 o 5 1 2 226.62 243.52 40.44 o 6 1 2 341.12 356.62 79.52 o 7 1 2 42.68 64.46 43.10 o -7 2 2 489.75 529.97 110.31 o -6 2 2 196.26 271.08 73.42 o -5 2 2 806.07 1029.01 125.33 o -4 2 2 928.42 864.41 101.87 o -3 2 2 3652.69 3605.21 189.63 o -2 2 2 782.28 756.81 69.49 o -1 2 2 20120.59 18885.49 840.22 o 0 2 2 4282.68 4363.87 100.76 o 1 2 2 20908.24 20662.28 465.52 o 2 2 2 660.08 638.68 42.86 o 3 2 2 3407.90 924.83 1679.00 o 4 2 2 918.53 1015.49 98.75 o 5 2 2 530.87 628.93 99.56 o 6 2 2 125.29 185.43 60.81 o 7 2 2 430.34 508.67 107.74 o -7 3 2 9.92 -5.39 26.12 o -6 3 2 1342.60 1373.67 164.89 o -5 3 2 769.23 753.43 112.75 o -4 3 2 2519.66 2344.98 179.00 o -3 3 2 385.54 357.52 41.70 o -2 3 2 1127.02 1060.50 44.25 o -1 3 2 2403.35 2374.21 67.65 o 0 3 2 761.13 687.95 51.99 o 1 3 2 2175.93 2100.86 39.86 o 2 3 2 1162.15 974.70 89.91 o 3 3 2 315.55 253.70 52.16 o 4 3 2 2676.47 2602.08 129.95 o 5 3 2 725.43 724.30 111.85 o 6 3 2 1316.88 1237.05 156.03 o 7 3 2 4.82 88.26 56.86 o -6 4 2 385.26 479.87 102.51 o -5 4 2 863.40 817.57 122.16 o -4 4 2 1864.10 1719.41 80.78 o -3 4 2 1127.97 1198.34 50.16 o -2 4 2 2181.13 2163.91 141.40 o -1 4 2 1906.42 1856.21 64.69 o 0 4 2 4760.38 4856.95 151.25 o 1 4 2 2068.92 1983.17 73.19 o 2 4 2 2412.63 2273.45 151.84 o 3 4 2 1391.26 1420.50 55.60 o 4 4 2 1858.38 1792.32 167.80 o 5 4 2 973.61 836.58 125.90 o 6 4 2 324.17 438.52 96.97 o -6 5 2 67.65 24.89 32.60 o -5 5 2 125.17 196.64 62.13 o -4 5 2 91.93 64.73 18.58 o -3 5 2 252.44 243.03 55.90 o -2 5 2 300.58 332.67 34.07 o -1 5 2 2898.04 2961.75 101.92 o 0 5 2 874.86 1023.36 66.25 o 1 5 2 3178.75 3212.60 109.10 o 2 5 2 270.07 330.03 26.66 o 3 5 2 358.79 344.86 63.93 o 4 5 2 104.74 87.92 15.86 o 5 5 2 163.40 105.42 41.95 o 6 5 2 51.19 40.74 55.42 o -6 6 2 690.53 683.24 140.27 o -5 6 2 218.89 272.09 81.88 o -4 6 2 1471.97 1505.66 170.95 o -3 6 2 556.57 452.74 90.65 o -2 6 2 3091.48 2955.74 98.21 o -1 6 2 1644.43 1637.05 87.59 o 0 6 2 1606.04 1760.78 65.91 o 1 6 2 1726.96 1835.83 88.82 o 2 6 2 3114.69 2982.96 214.65 o 3 6 2 447.40 338.25 65.12 o 4 6 2 1495.18 1369.51 168.04 o 5 6 2 168.40 211.11 77.04 o 6 6 2 698.65 728.50 143.52 o -5 7 2 65.57 43.95 42.63 o -4 7 2 540.57 505.21 102.89 o -3 7 2 257.99 206.17 62.55 o -2 7 2 280.61 261.83 62.81 o -1 7 2 1569.57 1558.55 90.47 o 0 7 2 1246.91 1331.82 58.85 o 1 7 2 1505.83 1621.34 72.87 o 2 7 2 342.82 310.01 70.51 o 3 7 2 310.90 322.85 76.08 o 4 7 2 516.20 482.44 100.06 o 5 7 2 36.40 57.87 45.18 o -5 8 2 360.22 322.37 93.72 o -4 8 2 48.89 94.55 59.90 o -3 8 2 1658.93 1728.63 191.73 o -2 8 2 574.20 551.88 65.08 o -1 8 2 1972.74 2050.55 109.05 o 0 8 2 69.37 106.14 18.99 o 1 8 2 1913.58 2001.75 122.52 o 2 8 2 664.08 701.58 122.13 o 3 8 2 1897.84 2053.51 222.46 o 4 8 2 62.69 22.71 44.76 o 5 8 2 334.68 511.59 128.19 o -4 9 2 338.02 532.49 121.13 o -3 9 2 74.36 78.59 64.22 o -2 9 2 389.13 358.40 50.86 o -1 9 2 412.70 370.17 59.72 o 0 9 2 230.39 274.40 26.61 o 1 9 2 387.75 393.73 39.23 o 2 9 2 376.31 353.91 49.79 o 3 9 2 92.12 70.40 66.51 o 4 9 2 351.88 310.97 109.76 o -3 10 2 152.43 151.32 43.74 o -2 10 2 716.82 604.56 72.63 o -1 10 2 75.31 80.98 34.86 o 0 10 2 773.12 645.58 90.66 o 1 10 2 52.23 86.96 55.66 o 2 10 2 723.24 763.92 77.46 o 3 10 2 134.79 112.20 66.32 o 0 11 2 233.43 223.31 44.31 o 1 0 3 1936.73 1987.65 55.12 o 2 0 3 1622.33 1853.38 114.92 o 3 0 3 1829.81 1797.41 83.73 o 4 0 3 1015.70 1059.32 70.79 o 5 0 3 3506.07 3240.38 149.60 o 6 0 3 165.71 242.43 45.83 o 7 0 3 319.39 451.83 72.43 o -7 1 3 117.60 324.45 83.08 o -6 1 3 459.22 494.00 63.64 o -5 1 3 66.20 98.09 26.55 o -4 1 3 1728.36 1704.64 93.19 o -3 1 3 4158.27 4053.65 251.85 o -2 1 3 8068.38 7685.79 164.81 o -1 1 3 12568.52 12510.83 159.30 o 0 1 3 3252.68 3340.01 90.12 o 1 1 3 11937.76 11677.03 278.43 o 2 1 3 8561.91 8845.46 312.55 o 3 1 3 4367.17 4347.83 364.06 o 4 1 3 1588.96 1569.90 102.82 o 5 1 3 49.01 78.56 27.31 o 6 1 3 502.72 552.74 106.61 o 7 1 3 96.34 172.62 65.14 o -7 2 3 27.96 35.06 47.28 o -6 2 3 246.10 212.95 66.75 o -5 2 3 39.40 62.24 38.70 o -4 2 3 1420.77 1355.87 126.45 o -3 2 3 1350.87 1333.39 112.88 o -2 2 3 4150.74 4177.27 177.48 o -1 2 3 740.08 718.99 32.94 o 0 2 3 34077.24 34813.68 388.73 o 1 2 3 691.39 675.25 28.09 o 2 2 3 4004.61 4017.03 142.80 o 3 2 3 1267.93 839.30 436.60 o 4 2 3 1131.71 1137.75 82.95 o 5 2 3 21.87 25.20 29.91 o 6 2 3 291.85 304.62 76.25 o 7 2 3 54.96 44.83 39.97 o -7 3 3 392.99 427.06 106.47 o -6 3 3 26.39 83.73 51.87 o -5 3 3 1719.44 1612.70 162.01 o -4 3 3 536.16 637.29 92.22 o -3 3 3 2972.04 2739.92 82.61 o -2 3 3 180.02 184.17 19.33 o -1 3 3 4053.56 3866.95 107.44 o 0 3 3 146.09 146.19 17.20 o 1 3 3 4006.99 3833.81 82.24 o 2 3 3 264.58 291.24 24.36 o 3 3 3 2609.09 2546.68 156.00 o 4 3 3 603.04 641.15 62.63 o 5 3 3 1723.14 1725.70 172.74 o 6 3 3 15.96 0.44 33.16 o 7 3 3 312.83 392.35 100.78 o -6 4 3 596.72 544.71 105.43 o -5 4 3 885.59 1003.11 134.71 o -4 4 3 190.24 209.74 27.29 o -3 4 3 988.13 954.64 45.73 o -2 4 3 2383.31 2450.38 149.89 o -1 4 3 1571.11 1557.29 59.02 o 0 4 3 6520.64 7260.28 164.07 o 1 4 3 1424.26 1399.71 64.98 o 2 4 3 2536.99 2476.86 103.30 o 3 4 3 1088.57 1100.92 116.86 o 4 4 3 147.78 161.90 51.51 o 5 4 3 698.05 724.56 114.57 o 6 4 3 482.12 318.23 83.74 o -6 5 3 289.53 349.99 98.93 o -5 5 3 55.75 87.46 39.59 o -4 5 3 1380.61 1451.31 111.19 o -3 5 3 623.67 569.39 87.85 o -2 5 3 3561.73 3098.99 113.31 o -1 5 3 291.49 308.18 24.04 o 0 5 3 3422.13 3592.88 88.61 o 1 5 3 266.26 315.20 34.63 o 2 5 3 3302.06 2872.96 206.27 o 3 5 3 622.60 656.18 62.46 o 4 5 3 1297.99 1386.58 56.73 o 5 5 3 49.18 39.85 40.04 o 6 5 3 258.15 278.22 87.93 o -6 6 3 119.71 156.92 64.17 o -5 6 3 1267.28 1347.91 174.12 o -4 6 3 132.37 154.74 57.43 o -3 6 3 614.33 603.47 45.34 o -2 6 3 2317.36 2201.11 85.86 o -1 6 3 765.05 734.85 57.25 o 0 6 3 457.82 572.82 37.09 o 1 6 3 546.30 522.80 48.31 o 2 6 3 2225.72 2252.31 188.59 o 3 6 3 623.71 570.13 45.24 o 4 6 3 106.54 118.88 46.67 o 5 6 3 1232.87 1182.23 168.45 o 6 6 3 95.78 73.72 57.96 o -5 7 3 351.90 335.33 92.21 o -4 7 3 32.57 -11.56 26.81 o -3 7 3 691.56 741.14 112.40 o -2 7 3 678.08 649.90 63.19 o -1 7 3 2296.23 2337.48 113.59 o 0 7 3 287.12 300.81 28.46 o 1 7 3 2053.89 2386.95 108.79 o 2 7 3 799.09 900.37 127.92 o 3 7 3 888.62 987.71 141.84 o 4 7 3 57.60 56.32 46.67 o 5 7 3 298.55 252.34 83.18 o -5 8 3 43.06 33.59 31.79 o -4 8 3 614.15 716.64 131.43 o -3 8 3 123.56 113.72 28.65 o -2 8 3 1607.59 1532.11 101.97 o -1 8 3 0.74 -4.25 19.33 o 0 8 3 3519.07 3735.35 96.24 o 1 8 3 3.93 11.61 14.44 o 2 8 3 1601.87 1519.67 178.99 o 3 8 3 108.32 207.49 79.99 o 4 8 3 673.59 757.78 146.56 o 5 8 3 24.45 51.57 69.33 o -4 9 3 241.12 188.31 104.94 o -3 9 3 749.00 658.08 76.29 o -2 9 3 236.86 235.69 66.29 o -1 9 3 503.23 485.23 53.79 o 0 9 3 213.39 218.31 27.53 o 1 9 3 499.40 536.51 45.62 o 2 9 3 199.57 167.52 34.71 o 3 9 3 679.71 776.57 149.63 o 4 9 3 377.74 513.10 126.71 o -3 10 3 257.16 242.12 63.10 o -2 10 3 71.35 121.68 35.58 o -1 10 3 630.43 606.33 62.09 o 0 10 3 13.08 25.14 24.97 o 1 10 3 678.02 672.97 72.92 o 2 10 3 56.30 130.26 40.30 o 3 10 3 210.93 163.94 35.96 o 0 11 3 1064.60 869.05 84.43 o 1 0 4 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