data_2300469 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 5.6104 _cell_length_b 8.5238 _cell_length_c 31.4960 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.7667 _[local]_cod_data_source_file kk5175Br3sup4.hkl _[local]_cod_data_source_block Br3 _shelx_title ' P212121 1416 Friedel pairs' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.53 _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 13776.76 14632.43 340.66 o 4 0 0 4793.12 4669.22 225.58 o 6 0 0 31.75 113.90 53.10 o 1 1 0 10002.49 10448.52 222.64 o 2 1 0 406.46 353.30 65.41 o 3 1 0 240.38 273.52 50.58 o 4 1 0 26.63 22.67 17.48 o 5 1 0 687.74 716.09 114.82 o 6 1 0 23.09 88.58 54.22 o 7 1 0 6.13 16.87 33.18 o 0 2 0 362.28 374.49 21.78 o 1 2 0 5094.46 5032.23 115.32 o 2 2 0 1889.99 2097.90 92.92 o 3 2 0 5995.74 5893.74 224.49 o 4 2 0 98.56 255.31 58.76 o 5 2 0 4079.14 3866.67 232.05 o 6 2 0 1300.93 1349.84 152.41 o 7 2 0 569.03 617.40 115.97 o 1 3 0 95.70 97.15 9.98 o 2 3 0 1355.78 1431.61 50.28 o 3 3 0 830.35 923.32 68.55 o 4 3 0 70.73 72.85 33.90 o 5 3 0 42.70 30.38 30.82 o 6 3 0 12.24 55.61 38.50 o 7 3 0 76.71 208.42 76.47 o 0 4 0 4072.53 4202.62 90.37 o 1 4 0 1087.40 1136.08 42.15 o 2 4 0 8300.89 7992.91 135.66 o 3 4 0 2616.44 2828.15 83.14 o 4 4 0 395.56 393.44 101.67 o 5 4 0 1669.15 1786.92 117.76 o 6 4 0 873.82 729.02 82.63 o 1 5 0 345.58 341.47 49.22 o 2 5 0 60.63 64.75 13.49 o 3 5 0 554.10 524.54 42.85 o 4 5 0 67.72 76.66 28.37 o 5 5 0 6.50 51.56 25.43 o 6 5 0 1.15 18.93 26.31 o 0 6 0 10648.34 10277.15 181.86 o 1 6 0 741.34 864.37 79.90 o 2 6 0 4107.17 4075.71 99.44 o 3 6 0 407.20 429.56 41.72 o 4 6 0 1535.65 1601.80 107.39 o 5 6 0 215.92 210.94 46.31 o 6 6 0 191.94 326.33 60.91 o 1 7 0 301.42 302.91 27.86 o 2 7 0 14.74 43.31 16.03 o 3 7 0 30.51 23.30 16.67 o 4 7 0 86.74 52.54 28.38 o 5 7 0 3.93 29.76 28.05 o 0 8 0 35.10 67.78 17.08 o 1 8 0 868.80 961.27 47.15 o 2 8 0 247.37 327.44 48.74 o 3 8 0 779.25 702.90 70.45 o 4 8 0 21.97 100.99 36.23 o 5 8 0 1662.85 1696.80 127.48 o 1 9 0 56.58 61.65 16.25 o 2 9 0 2.77 42.62 21.19 o 3 9 0 110.56 150.55 37.70 o 4 9 0 8.24 32.69 23.71 o 0 10 0 1240.95 1366.86 101.50 o 1 10 0 352.32 345.22 34.22 o 2 10 0 1212.89 1116.11 74.68 o 3 10 0 3.19 115.45 56.08 o 1 0 1 22292.92 23141.19 488.80 o 2 0 1 291.40 354.97 32.71 o 3 0 1 4323.02 4191.97 130.69 o 4 0 1 212.00 357.64 47.07 o 5 0 1 1222.68 1327.14 95.08 o 6 0 1 1.55 24.37 26.66 o 7 0 1 852.53 947.80 141.90 o -7 1 1 32.45 11.21 34.91 o -6 1 1 46.03 27.15 38.74 o -5 1 1 407.01 428.12 55.20 o -4 1 1 47.99 48.32 27.00 o -3 1 1 849.32 945.25 105.49 o -2 1 1 1935.25 2077.87 74.55 o -1 1 1 337.86 392.25 45.07 o 1 1 1 385.61 376.21 33.31 o 2 1 1 1923.11 2108.99 76.73 o 3 1 1 928.72 1028.03 51.86 o 4 1 1 81.11 110.87 27.11 o 5 1 1 443.99 405.06 53.95 o 6 1 1 75.62 123.36 54.00 o 7 1 1 15.08 95.52 49.95 o -7 2 1 57.60 167.79 66.80 o -6 2 1 1729.94 1557.27 161.58 o -5 2 1 857.21 1013.28 116.56 o -4 2 1 4229.35 4060.28 207.63 o -3 2 1 886.81 1101.11 66.38 o -2 2 1 11264.86 11413.97 209.26 o -1 2 1 2508.82 2697.24 53.76 o 0 2 1 6987.02 7165.55 76.00 o 1 2 1 2668.07 2727.97 77.01 o 2 2 1 11780.28 11964.86 215.36 o 3 2 1 774.98 969.06 69.39 o 4 2 1 4300.70 3954.55 209.97 o 5 2 1 706.35 810.80 106.17 o 6 2 1 1579.45 1668.38 169.12 o 7 2 1 48.75 181.40 68.13 o -7 3 1 150.55 201.55 54.67 o -6 3 1 94.76 62.02 42.92 o -5 3 1 872.93 930.61 65.57 o -4 3 1 1.36 23.16 25.95 o -3 3 1 2196.87 1942.67 67.96 o -2 3 1 10.09 51.80 14.31 o -1 3 1 459.50 508.46 26.28 o 0 3 1 3158.62 3306.36 48.92 o 1 3 1 291.80 369.26 18.43 o 2 3 1 6.84 42.36 11.08 o 3 3 1 2320.25 2487.65 84.73 o 4 3 1 8.94 -2.67 23.57 o 5 3 1 787.81 898.44 111.12 o 6 3 1 90.15 41.65 41.18 o 7 3 1 163.20 140.31 64.09 o -6 4 1 207.93 338.54 61.71 o -5 4 1 876.47 767.58 80.38 o -4 4 1 3529.68 3825.71 156.16 o -3 4 1 2495.23 2487.93 90.00 o -2 4 1 1444.73 1451.29 54.19 o -1 4 1 7075.39 7157.97 102.71 o 0 4 1 4610.60 4578.23 67.05 o 1 4 1 6394.15 6409.37 86.89 o 2 4 1 1372.73 1436.58 53.99 o 3 4 1 2447.28 2537.83 78.36 o 4 4 1 3384.40 3662.29 93.96 o 5 4 1 735.74 614.27 98.36 o 6 4 1 309.51 438.22 67.27 o -6 5 1 47.39 15.14 39.13 o -5 5 1 218.09 237.62 51.05 o -4 5 1 111.28 72.31 27.59 o -3 5 1 50.41 42.60 20.41 o -2 5 1 296.15 324.48 29.99 o -1 5 1 361.88 338.33 28.01 o 0 5 1 302.28 305.95 18.42 o 1 5 1 353.95 408.09 27.13 o 2 5 1 330.79 348.57 26.74 o 3 5 1 67.17 77.94 20.64 o 4 5 1 58.83 72.95 27.74 o 5 5 1 221.45 276.88 50.07 o 6 5 1 31.84 31.64 40.32 o -6 6 1 225.93 180.20 51.95 o -5 6 1 338.50 396.83 68.18 o -4 6 1 527.37 434.05 59.95 o -3 6 1 2452.04 2361.44 94.44 o -2 6 1 501.54 624.00 39.23 o -1 6 1 3467.85 3351.72 87.93 o 0 6 1 952.44 1203.44 60.98 o 1 6 1 3539.93 3457.42 87.39 o 2 6 1 282.32 314.94 32.42 o 3 6 1 2591.86 2573.21 97.79 o 4 6 1 436.76 344.23 53.13 o 5 6 1 353.25 523.63 69.00 o 6 6 1 199.70 172.54 82.29 o -5 7 1 161.70 159.94 41.70 o -4 7 1 113.82 193.73 42.65 o -3 7 1 507.14 468.02 54.58 o -2 7 1 222.85 246.02 30.52 o -1 7 1 119.49 141.19 21.54 o 0 7 1 253.36 284.73 20.44 o 1 7 1 179.05 214.29 24.82 o 2 7 1 186.46 178.14 26.36 o 3 7 1 465.96 404.31 40.23 o 4 7 1 120.66 205.10 42.67 o 5 7 1 152.62 118.17 39.51 o -5 8 1 28.80 68.26 35.68 o -4 8 1 1167.64 1063.42 92.07 o -3 8 1 118.16 138.89 35.94 o -2 8 1 3557.84 3524.68 146.63 o -1 8 1 93.29 100.67 16.66 o 0 8 1 1798.74 1830.04 54.00 o 1 8 1 140.49 176.55 21.28 o 2 8 1 3644.91 3500.94 148.00 o 3 8 1 163.79 165.84 56.32 o 4 8 1 1384.69 1459.29 108.96 o 5 8 1 46.59 121.98 51.20 o -4 9 1 72.80 152.48 39.97 o -3 9 1 329.23 350.07 53.76 o -2 9 1 17.27 35.02 23.73 o -1 9 1 56.62 53.12 19.60 o 0 9 1 148.92 126.76 22.09 o 1 9 1 31.23 53.86 16.20 o 2 9 1 18.15 13.70 21.57 o 3 9 1 341.94 357.48 53.05 o 4 9 1 43.96 103.43 35.45 o -3 10 1 1163.00 1063.32 149.01 o -2 10 1 55.52 130.79 48.80 o -1 10 1 1245.05 1361.36 64.34 o 0 10 1 63.05 101.02 24.04 o 1 10 1 1247.33 1344.59 70.43 o 2 10 1 55.89 117.82 27.60 o 3 10 1 973.60 984.17 137.13 o -1 11 1 13.07 -52.86 52.86 o 0 11 1 60.14 77.29 37.23 o 1 11 1 21.40 40.52 50.79 o 1 0 2 1274.97 1409.27 43.79 o 2 0 2 12984.68 13071.04 227.62 o 3 0 2 217.64 291.17 43.79 o 4 0 2 5103.37 5085.45 167.31 o 5 0 2 139.02 146.19 37.12 o 6 0 2 1481.21 1414.12 109.09 o 7 0 2 298.92 316.63 86.71 o -7 1 2 64.10 -20.15 36.50 o -6 1 2 349.23 355.49 58.42 o -5 1 2 315.07 316.65 47.79 o -4 1 2 528.86 599.55 62.88 o -3 1 2 1536.64 1605.72 78.62 o -2 1 2 1642.06 1782.87 98.52 o -1 1 2 8047.87 8592.67 94.86 o 1 1 2 7949.40 8555.77 123.60 o 2 1 2 1761.40 1815.28 93.61 o 3 1 2 1697.00 2010.66 88.27 o 4 1 2 590.17 674.25 61.22 o 5 1 2 207.65 382.52 77.79 o 6 1 2 381.71 422.48 90.11 o 7 1 2 51.74 17.37 31.34 o -7 2 2 468.04 424.93 101.45 o -6 2 2 170.63 364.64 83.08 o -5 2 2 746.41 630.91 91.18 o -4 2 2 968.55 1076.53 196.83 o -3 2 2 3589.18 3622.08 152.65 o -2 2 2 785.74 956.17 60.72 o -1 2 2 19971.35 19940.15 232.10 o 0 2 2 4332.18 4361.15 80.32 o 1 2 2 20749.92 20831.64 284.93 o 2 2 2 656.83 729.23 52.26 o 3 2 2 3346.09 3217.09 115.88 o 4 2 2 954.79 1082.48 110.84 o 5 2 2 489.61 518.60 87.16 o 6 2 2 104.32 123.20 44.07 o 7 2 2 403.57 422.92 89.72 o -7 3 2 5.92 167.91 49.91 o -6 3 2 1326.36 1271.07 146.14 o -5 3 2 795.37 820.28 62.53 o -4 3 2 2526.46 2513.90 95.60 o -3 3 2 384.60 445.33 26.55 o -2 3 2 1055.64 1075.19 43.52 o -1 3 2 2364.26 2399.84 51.83 o 0 3 2 765.88 722.99 21.37 o 1 3 2 2145.27 2210.73 49.42 o 2 3 2 1076.98 1105.21 42.74 o 3 3 2 313.26 395.53 35.84 o 4 3 2 2687.19 2820.01 178.10 o 5 3 2 751.60 834.38 110.78 o 6 3 2 1310.43 1225.26 146.31 o 7 3 2 3.77 86.94 53.78 o -6 4 2 359.14 291.27 54.38 o -5 4 2 891.71 997.65 89.23 o -4 4 2 1869.43 1745.80 104.76 o -3 4 2 1131.69 1167.51 55.06 o -2 4 2 2085.94 2051.99 63.97 o -1 4 2 1802.87 1917.88 49.65 o 0 4 2 4483.02 4552.81 68.36 o 1 4 2 1950.11 1989.28 44.40 o 2 4 2 2292.89 2261.89 67.16 o 3 4 2 1402.24 1512.13 67.64 o 4 4 2 1865.53 1575.27 167.87 o 5 4 2 1007.34 881.25 113.33 o 6 4 2 297.22 369.09 90.98 o -6 5 2 72.61 116.13 42.94 o -5 5 2 93.82 100.59 35.66 o -4 5 2 80.33 72.58 28.17 o -3 5 2 227.91 251.30 102.37 o -2 5 2 300.28 371.01 25.81 o -1 5 2 2721.45 2834.51 120.63 o 0 5 2 903.02 935.27 31.69 o 1 5 2 2995.52 3000.76 73.25 o 2 5 2 267.73 325.17 26.24 o 3 5 2 321.49 310.48 34.33 o 4 5 2 94.03 71.37 29.69 o 5 5 2 137.88 150.04 38.93 o 6 5 2 56.44 107.86 37.07 o -6 6 2 679.10 857.90 97.93 o -5 6 2 191.86 84.03 44.07 o -4 6 2 1259.70 1380.67 98.82 o -3 6 2 514.05 560.34 60.44 o -2 6 2 2882.19 2840.83 83.78 o -1 6 2 1463.37 1515.32 58.20 o 0 6 2 1489.05 1467.63 43.21 o 1 6 2 1531.59 1579.95 56.85 o 2 6 2 2908.93 2828.49 80.07 o 3 6 2 408.03 423.03 39.96 o 4 6 2 1285.66 1343.76 105.94 o 5 6 2 147.01 157.41 61.09 o 6 6 2 680.06 817.24 94.43 o -5 7 2 79.31 134.44 38.28 o -4 7 2 474.55 406.68 56.20 o -3 7 2 229.82 228.42 48.88 o -2 7 2 245.02 237.23 29.57 o -1 7 2 1388.15 1257.47 51.08 o 0 7 2 1028.87 1121.29 38.38 o 1 7 2 1332.12 1371.90 57.80 o 2 7 2 294.74 311.43 33.12 o 3 7 2 278.19 325.04 36.92 o 4 7 2 453.72 328.59 51.48 o 5 7 2 47.15 111.89 47.36 o -5 8 2 282.98 341.05 58.20 o -4 8 2 48.72 118.95 36.24 o -3 8 2 1471.11 1450.07 99.36 o -2 8 2 528.33 661.21 63.87 o -1 8 2 1620.06 1714.56 71.98 o 0 8 2 70.25 143.40 23.52 o 1 8 2 1599.38 1628.56 60.02 o 2 8 2 606.34 761.04 69.81 o 3 8 2 1676.57 1666.33 164.16 o 4 8 2 60.33 31.04 30.81 o 5 8 2 275.85 264.91 54.34 o -4 9 2 272.91 218.80 83.96 o -3 9 2 54.79 116.53 34.19 o -2 9 2 305.22 357.74 49.64 o -1 9 2 342.82 359.18 35.55 o 0 9 2 228.71 240.18 30.25 o 1 9 2 325.40 334.65 35.85 o 2 9 2 290.72 329.94 50.63 o 3 9 2 68.31 78.45 70.83 o 4 9 2 286.57 296.81 54.87 o -3 10 2 129.24 255.36 72.82 o -2 10 2 536.48 494.80 67.91 o -1 10 2 73.08 149.23 24.33 o 0 10 2 613.20 610.54 48.70 o 1 10 2 51.33 107.05 26.32 o 2 10 2 543.74 515.84 51.73 o 3 10 2 114.39 146.96 37.96 o 0 11 2 171.90 312.30 89.36 o 1 0 3 1886.56 2053.41 83.72 o 2 0 3 1595.69 1879.53 86.34 o 3 0 3 1904.86 1926.10 105.43 o 4 0 3 994.89 1077.77 76.13 o 5 0 3 3691.39 3248.33 149.46 o 6 0 3 182.29 213.10 46.14 o 7 0 3 351.16 441.32 102.91 o -7 1 3 117.92 217.96 69.04 o -6 1 3 435.60 533.31 121.86 o -5 1 3 62.33 134.14 39.01 o -4 1 3 1738.95 1594.08 91.59 o -3 1 3 4063.81 4421.38 337.38 o -2 1 3 8027.30 8148.14 203.35 o -1 1 3 12478.35 12486.41 300.82 o 0 1 3 3211.83 3175.00 85.25 o 1 1 3 11860.64 12138.84 177.19 o 2 1 3 8531.88 8566.06 222.32 o 3 1 3 4275.64 4556.84 137.52 o 4 1 3 1607.62 1775.91 136.43 o 5 1 3 47.63 106.68 50.59 o 6 1 3 483.34 632.57 104.72 o 7 1 3 100.43 144.26 63.54 o -7 2 3 30.14 139.33 64.44 o -6 2 3 236.05 287.79 71.05 o -5 2 3 40.76 77.44 34.69 o -4 2 3 1353.64 1278.84 116.98 o -3 2 3 1353.67 1497.10 63.78 o -2 2 3 4179.31 4049.67 73.22 o -1 2 3 788.17 892.76 39.74 o 0 2 3 33682.41 34247.54 340.65 o 1 2 3 736.97 738.80 38.01 o 2 2 3 4036.56 4024.49 102.17 o 3 2 3 1273.14 1488.11 76.73 o 4 2 3 1073.00 911.97 100.42 o 5 2 3 18.57 15.13 27.05 o 6 2 3 289.60 400.82 86.39 o 7 2 3 58.87 93.39 56.88 o -7 3 3 410.10 482.09 75.72 o -6 3 3 30.81 82.08 36.09 o -5 3 3 1746.82 1817.73 95.72 o -4 3 3 497.87 419.87 47.12 o -3 3 3 2904.38 2779.27 69.93 o -2 3 3 159.95 163.28 27.59 o -1 3 3 3875.62 3823.90 64.61 o 0 3 3 140.16 189.31 13.28 o 1 3 3 3811.38 3646.62 58.93 o 2 3 3 240.87 301.27 23.22 o 3 3 3 2548.55 2693.63 79.68 o 4 3 3 563.60 499.99 76.64 o 5 3 3 1755.98 1823.37 159.91 o 6 3 3 17.77 26.82 34.26 o 7 3 3 328.50 397.73 93.78 o -6 4 3 599.50 718.99 84.11 o -5 4 3 832.49 825.98 80.80 o -4 4 3 160.47 267.73 44.64 o -3 4 3 957.48 975.90 50.26 o -2 4 3 2237.48 2210.43 66.63 o -1 4 3 1502.30 1508.60 36.46 o 0 4 3 6250.14 6441.84 81.54 o 1 4 3 1358.24 1383.13 38.63 o 2 4 3 2387.14 2426.11 66.96 o 3 4 3 1040.49 1046.37 58.69 o 4 4 3 126.21 140.15 23.28 o 5 4 3 657.88 469.82 85.02 o 6 4 3 484.64 518.21 100.93 o -6 5 3 268.45 319.32 59.30 o -5 5 3 62.43 86.40 32.87 o -4 5 3 1402.36 1317.08 92.00 o -3 5 3 661.04 771.61 64.60 o -2 5 3 3319.45 3411.17 79.17 o -1 5 3 288.21 292.18 26.94 o 0 5 3 3224.83 3129.49 58.89 o 1 5 3 262.52 308.16 22.20 o 2 5 3 3063.13 2975.59 76.36 o 3 5 3 659.65 807.09 54.17 o 4 5 3 1306.03 1335.48 95.44 o 5 5 3 56.04 132.94 39.41 o 6 5 3 237.89 264.29 56.97 o -6 6 3 96.44 97.12 41.37 o -5 6 3 1178.44 1158.38 99.13 o -4 6 3 104.96 91.03 31.35 o -3 6 3 546.48 600.91 60.09 o -2 6 3 2125.57 2164.41 72.76 o -1 6 3 720.84 757.28 41.44 o 0 6 3 409.91 502.43 25.35 o 1 6 3 518.22 549.57 33.14 o 2 6 3 2027.00 2023.66 59.25 o 3 6 3 567.45 656.69 41.74 o 4 6 3 78.76 83.15 47.50 o 5 6 3 1148.10 1175.47 218.84 o 6 6 3 73.50 120.99 40.90 o -5 7 3 319.81 345.60 64.41 o -4 7 3 24.66 49.61 33.25 o -3 7 3 605.73 553.40 58.23 o -2 7 3 648.94 631.32 48.11 o -1 7 3 1963.53 2010.16 65.39 o 0 7 3 278.32 278.42 20.21 o 1 7 3 1749.26 1804.27 65.55 o 2 7 3 770.56 716.71 49.21 o 3 7 3 786.94 809.95 79.22 o 4 7 3 47.76 108.93 55.08 o 5 7 3 280.64 308.78 55.02 o -5 8 3 49.34 83.28 44.79 o -4 8 3 551.51 584.08 69.60 o -3 8 3 109.49 114.70 39.75 o -2 8 3 1400.08 1528.11 94.60 o -1 8 3 0.08 33.34 16.30 o 0 8 3 2988.63 2894.13 73.91 o 1 8 3 3.21 40.12 15.30 o 2 8 3 1418.97 1442.59 94.18 o 3 8 3 94.33 114.26 36.95 o 4 8 3 611.10 573.16 69.55 o 5 8 3 30.42 45.35 42.28 o -4 9 3 191.47 142.28 62.53 o -3 9 3 612.14 631.83 73.06 o -2 9 3 182.30 205.96 47.47 o -1 9 3 425.31 427.35 38.54 o 0 9 3 146.35 223.99 30.04 o 1 9 3 423.97 501.50 45.94 o 2 9 3 156.56 233.39 42.75 o 3 9 3 549.15 500.36 62.93 o 4 9 3 309.00 252.92 50.52 o -3 10 3 175.55 206.63 77.43 o -2 10 3 68.00 40.87 50.32 o -1 10 3 501.94 540.02 49.72 o 0 10 3 28.53 15.81 16.02 o 1 10 3 545.19 592.74 51.86 o 2 10 3 54.42 81.12 24.17 o 3 10 3 143.94 160.03 40.03 o 0 11 3 843.51 780.16 85.38 o 1 0 4 1404.43 1668.89 71.68 o 2 0 4 3299.08 3379.69 97.43 o 3 0 4 18.27 12.38 10.41 o 4 0 4 1116.49 1073.48 75.19 o 5 0 4 570.26 539.34 65.57 o 6 0 4 326.57 441.66 91.04 o 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