#------------------------------------------------------------------------------ #$Date: 2016-05-11 06:36:05 +0300 (Wed, 11 May 2016) $ #$Revision: 182863 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/1/54/32/1543278.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_1543278 _cell_angle_alpha 90.000 _cell_angle_beta 92.613 _cell_angle_gamma 90.000 _cell_length_a 30.1064 _cell_length_b 17.5911 _cell_length_c 13.7937 _exptl_crystal_F_000 3264.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file sj4030Isup2.hkl _cod_data_source_block I _shelx_title ' B in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 1218.39 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -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 6 0 0 17086.65 16635.74 124.69 o 8 0 0 3560.60 3358.03 198.09 o 10 0 0 6454.00 5772.15 150.74 o 12 0 0 3629.21 3142.32 180.09 o 14 0 0 2094.53 2318.94 331.30 o 16 0 0 5511.24 5568.75 265.95 o 18 0 0 1346.25 1152.62 120.80 o 20 0 0 106.47 489.00 179.97 o 22 0 0 10199.72 10122.28 247.03 o 24 0 0 100.38 114.74 89.55 o 26 0 0 7992.54 8114.72 223.15 o 28 0 0 265.50 332.53 69.07 o 30 0 0 56.84 72.23 59.81 o 32 0 0 431.85 487.62 82.73 o 34 0 0 3.71 15.60 73.55 o 36 0 0 55.53 -21.34 60.97 o 5 1 0 8676.54 8437.31 67.02 o 7 1 0 13072.14 12032.80 118.92 o 9 1 0 35100.66 30872.38 220.32 o 11 1 0 1559.25 1590.24 60.39 o 13 1 0 772.36 1300.80 110.14 o 15 1 0 3254.48 3593.27 134.23 o 17 1 0 97.29 310.27 122.99 o 19 1 0 388.16 525.15 135.92 o 21 1 0 1152.75 1294.96 68.12 o 23 1 0 4640.52 4960.06 121.69 o 25 1 0 1964.05 1881.66 83.05 o 27 1 0 1154.87 1292.57 75.08 o 29 1 0 1414.18 1556.46 83.53 o 31 1 0 352.99 273.61 44.44 o 33 1 0 278.01 204.96 45.45 o 35 1 0 19.66 -1.96 43.05 o 37 1 0 194.63 166.46 46.47 o 4 2 0 46350.95 42606.91 166.87 o 6 2 0 34436.80 32327.95 248.82 o 8 2 0 30365.11 27718.40 284.45 o 10 2 0 1694.95 1663.21 52.21 o 12 2 0 2224.92 2825.97 108.91 o 14 2 0 2132.78 2690.62 100.26 o 16 2 0 1607.06 1625.99 91.40 o 18 2 0 361.12 504.36 67.96 o 20 2 0 1746.89 1894.65 84.91 o 22 2 0 407.78 398.99 54.66 o 24 2 0 9501.08 9397.04 184.41 o 26 2 0 4.57 31.63 49.05 o 28 2 0 311.60 354.14 52.52 o 30 2 0 48.14 58.95 44.42 o 32 2 0 38.15 34.44 41.65 o 34 2 0 445.40 433.29 55.20 o 36 2 0 15.64 -2.49 44.52 o 1 3 0 12039.63 10725.08 155.56 o 3 3 0 29154.29 27632.62 202.51 o 5 3 0 2422.66 2299.01 34.96 o 7 3 0 27174.33 24888.08 234.62 o 9 3 0 19313.38 17506.30 112.34 o 11 3 0 29942.56 28807.21 197.46 o 13 3 0 1594.87 1945.49 74.58 o 15 3 0 993.53 1320.97 110.24 o 17 3 0 427.23 476.58 52.34 o 19 3 0 10204.07 9808.79 189.93 o 21 3 0 1722.21 1654.97 74.20 o 23 3 0 4182.05 4187.66 117.62 o 25 3 0 7643.46 7607.74 164.32 o 27 3 0 882.58 923.19 78.59 o 29 3 0 25.42 -14.25 44.23 o 31 3 0 245.88 217.55 44.11 o 33 3 0 536.98 591.03 68.24 o 35 3 0 9.62 11.93 50.14 o 37 3 0 2.05 12.20 44.88 o 0 4 0 36169.40 34917.85 255.14 o 2 4 0 5939.62 5240.19 83.12 o 4 4 0 410.94 374.99 30.64 o 6 4 0 23920.64 21559.56 217.35 o 8 4 0 9264.19 9287.38 75.09 o 10 4 0 51424.43 53257.08 442.85 o 12 4 0 6820.09 7114.86 147.90 o 14 4 0 60735.46 64223.50 494.30 o 16 4 0 1113.68 1011.05 53.20 o 18 4 0 85.32 241.53 86.11 o 20 4 0 618.05 561.82 47.06 o 22 4 0 672.41 714.94 55.18 o 24 4 0 2796.69 2843.29 99.75 o 26 4 0 739.77 683.58 61.82 o 28 4 0 20.19 -36.20 45.57 o 30 4 0 2335.96 2225.57 115.12 o 32 4 0 190.18 203.39 58.96 o 34 4 0 296.87 257.18 59.18 o 36 4 0 171.45 306.16 60.40 o 1 5 0 1043.32 1046.71 74.64 o 3 5 0 27629.32 24573.94 381.74 o 5 5 0 617.86 533.41 25.85 o 7 5 0 1230.85 1341.20 48.72 o 9 5 0 139.56 101.93 29.93 o 11 5 0 7619.58 7745.26 123.86 o 13 5 0 11628.95 11122.95 119.70 o 15 5 0 20553.72 22018.97 186.27 o 17 5 0 1134.70 1224.81 59.51 o 19 5 0 57.08 98.86 27.59 o 21 5 0 665.09 671.05 120.93 o 23 5 0 305.12 241.71 38.55 o 25 5 0 882.06 793.02 61.53 o 27 5 0 679.20 682.22 60.80 o 29 5 0 124.77 107.80 47.47 o 31 5 0 495.64 483.25 61.94 o 33 5 0 5.38 -18.39 62.54 o 35 5 0 280.38 161.09 104.26 o 0 6 0 8583.67 7261.29 142.64 o 2 6 0 11315.28 11052.84 165.80 o 4 6 0 788.41 863.53 52.07 o 6 6 0 21.59 9.41 46.22 o 8 6 0 1656.32 1868.53 60.92 o 10 6 0 5449.87 6459.38 112.02 o 12 6 0 9843.42 10320.47 112.63 o 14 6 0 759.40 792.46 38.96 o 16 6 0 628.65 624.93 43.38 o 18 6 0 6199.57 6007.99 141.53 o 20 6 0 2652.65 2979.39 99.00 o 22 6 0 37.91 128.79 114.25 o 24 6 0 219.18 184.02 40.38 o 26 6 0 227.22 203.50 65.23 o 28 6 0 24.30 -1.06 52.48 o 30 6 0 399.53 405.91 67.27 o 32 6 0 724.79 749.43 88.40 o 34 6 0 423.38 465.75 99.45 o 36 6 0 85.94 104.36 110.44 o 1 7 0 7684.19 8779.01 206.50 o 3 7 0 1262.94 1435.91 64.03 o 5 7 0 231.81 334.06 107.06 o 7 7 0 322.81 247.18 103.83 o 9 7 0 1177.35 1249.27 54.55 o 11 7 0 1004.15 1307.27 62.02 o 13 7 0 42.92 26.99 26.03 o 15 7 0 3834.41 3987.55 88.57 o 17 7 0 333.04 368.86 42.74 o 19 7 0 252.40 216.53 38.15 o 21 7 0 68.98 28.90 28.65 o 23 7 0 932.02 950.26 86.42 o 25 7 0 1195.70 1235.17 100.32 o 27 7 0 1049.06 1026.20 97.89 o 29 7 0 231.09 125.93 63.71 o 31 7 0 723.09 810.22 101.43 o 33 7 0 23.91 -31.41 90.02 o 35 7 0 36.98 -71.56 88.63 o 0 8 0 7741.33 8518.47 231.44 o 2 8 0 2134.96 2392.91 79.47 o 4 8 0 4377.86 5017.73 173.46 o 6 8 0 29.64 54.96 39.03 o 8 8 0 7.62 12.05 49.50 o 10 8 0 1933.09 1891.94 74.97 o 12 8 0 2.60 15.05 33.41 o 14 8 0 94.85 76.84 41.57 o 16 8 0 17.74 -8.93 35.93 o 18 8 0 2414.36 2931.04 290.30 o 20 8 0 186.93 85.26 74.12 o 22 8 0 1492.28 1390.92 128.32 o 24 8 0 115.36 264.06 105.26 o 26 8 0 3724.35 3269.06 218.63 o 28 8 0 293.71 248.01 112.62 o 30 8 0 5.65 -0.92 84.32 o 32 8 0 459.67 331.25 95.55 o 34 8 0 1.00 -44.83 91.06 o 1 9 0 1044.68 1998.62 294.78 o 3 9 0 8861.75 9646.31 214.32 o 5 9 0 751.42 786.48 115.57 o 7 9 0 133.70 123.12 28.13 o 9 9 0 392.12 235.78 123.97 o 11 9 0 1122.15 1029.73 58.31 o 13 9 0 593.94 618.42 62.05 o 15 9 0 1262.65 1138.27 77.73 o 17 9 0 121.39 82.52 43.80 o 19 9 0 952.40 886.17 90.35 o 21 9 0 592.65 638.24 139.08 o 23 9 0 6490.47 5822.91 235.85 o 25 9 0 3182.15 3000.62 181.59 o 27 9 0 5219.06 4709.56 267.69 o 29 9 0 394.68 347.72 101.13 o 31 9 0 468.67 331.48 97.93 o 33 9 0 77.75 5.66 69.69 o 0 10 0 16384.07 16786.06 450.37 o 2 10 0 0.43 116.23 92.54 o 4 10 0 881.11 1001.99 91.41 o 6 10 0 610.78 535.37 131.16 o 8 10 0 47.94 103.86 108.00 o 10 10 0 707.80 812.30 92.20 o 12 10 0 2988.49 2883.74 90.66 o 14 10 0 4299.95 4398.67 122.69 o 16 10 0 245.73 142.56 73.18 o 18 10 0 1673.83 1262.28 113.35 o 20 10 0 128.96 169.49 94.39 o 22 10 0 397.31 281.31 126.26 o 24 10 0 63.73 185.23 104.73 o 26 10 0 2539.73 2207.76 163.29 o 28 10 0 11.16 49.83 78.74 o 30 10 0 65.44 36.24 73.00 o 32 10 0 68.36 6.62 74.19 o 1 11 0 590.56 711.78 61.22 o 3 11 0 1315.70 1467.96 65.53 o 5 11 0 7595.32 6715.85 180.45 o 7 11 0 6098.73 5983.49 163.01 o 9 11 0 5773.31 5687.00 151.54 o 11 11 0 1326.56 1306.90 83.43 o 13 11 0 311.60 422.19 59.72 o 15 11 0 675.45 740.74 113.06 o 17 11 0 624.39 492.67 103.63 o 19 11 0 775.02 660.29 124.39 o 21 11 0 3538.00 3670.83 195.60 o 23 11 0 104.42 81.32 112.22 o 25 11 0 2174.10 2172.87 162.02 o 27 11 0 306.15 310.87 85.16 o 29 11 0 83.28 129.14 89.08 o 31 11 0 96.43 7.58 84.78 o 0 12 0 3979.31 3813.94 169.51 o 2 12 0 485.97 595.19 51.54 o 4 12 0 3.08 53.57 38.49 o 6 12 0 4482.54 4191.92 134.40 o 8 12 0 3182.48 2997.49 137.59 o 10 12 0 946.48 1140.21 87.21 o 12 12 0 78118.86 76123.32 721.28 o 14 12 0 11987.28 11853.12 234.75 o 16 12 0 3019.85 3012.15 173.15 o 18 12 0 48.46 16.89 117.90 o 20 12 0 190.20 383.34 98.50 o 22 12 0 73.27 123.25 100.09 o 24 12 0 69.42 72.02 70.76 o 26 12 0 305.89 345.62 88.44 o 28 12 0 205.74 235.13 81.36 o 30 12 0 95.20 -29.86 76.33 o 1 13 0 213.54 249.60 38.01 o 3 13 0 1862.97 2101.11 83.99 o 5 13 0 0.97 41.27 59.55 o 7 13 0 1130.60 1128.63 78.87 o 9 13 0 23.58 19.61 47.30 o 11 13 0 7.71 63.73 46.95 o 13 13 0 12.21 119.72 49.74 o 15 13 0 32921.50 32091.07 482.52 o 17 13 0 2883.59 2941.95 155.38 o 19 13 0 2163.67 1932.26 131.16 o 21 13 0 34.10 3.64 65.87 o 23 13 0 0.01 -43.75 66.12 o 25 13 0 164.32 227.08 97.29 o 27 13 0 22.13 9.78 85.19 o 29 13 0 221.35 218.65 95.73 o 0 14 0 1.55 7.66 59.65 o 2 14 0 0.48 87.75 60.09 o 4 14 0 2312.28 2486.04 117.93 o 6 14 0 853.10 771.34 66.14 o 8 14 0 4034.26 3917.41 141.10 o 10 14 0 1371.42 1471.37 97.31 o 12 14 0 41737.88 41513.13 467.51 o 14 14 0 3525.54 3606.80 173.09 o 16 14 0 2934.02 2713.32 154.23 o 18 14 0 323.36 229.51 60.83 o 20 14 0 296.18 298.62 77.34 o 22 14 0 590.59 531.15 93.00 o 24 14 0 627.17 601.04 100.52 o 26 14 0 95.27 201.55 90.00 o 28 14 0 24.22 154.89 77.61 o 1 15 0 483.36 408.71 72.96 o 3 15 0 456.03 572.64 66.61 o 5 15 0 1841.75 1896.14 107.75 o 7 15 0 203.84 36.95 45.51 o 9 15 0 1784.32 1726.22 102.77 o 11 15 0 706.12 610.53 69.61 o 13 15 0 2815.17 2552.31 148.33 o 15 15 0 413.35 497.61 81.56 o 17 15 0 341.34 156.80 66.67 o 19 15 0 68.86 27.60 59.46 o 21 15 0 189.54 120.43 65.81 o 23 15 0 371.72 306.23 93.12 o 25 15 0 1000.90 1199.07 132.30 o 27 15 0 882.17 1204.32 136.94 o 0 16 0 2007.75 1953.17 150.29 o 2 16 0 21.67 152.19 66.16 o 4 16 0 250.01 322.02 83.20 o 6 16 0 1630.61 1664.22 96.20 o 8 16 0 625.46 587.36 67.58 o 10 16 0 3840.38 3833.39 177.33 o 12 16 0 0.19 36.42 56.98 o 14 16 0 244.62 286.38 72.19 o 16 16 0 74.83 117.24 56.76 o 18 16 0 2495.09 2418.24 154.75 o 20 16 0 2.53 -73.41 73.41 o 22 16 0 1216.63 1306.62 138.91 o 24 16 0 986.09 1187.33 135.02 o 1 17 0 5064.97 4342.52 150.80 o 3 17 0 985.59 1095.60 92.45 o 5 17 0 1122.28 1214.46 94.11 o 7 17 0 669.52 643.82 89.30 o 9 17 0 209.06 195.82 49.97 o 11 17 0 0.10 14.31 48.44 o 13 17 0 36.19 32.79 56.93 o 15 17 0 947.88 899.15 99.28 o 17 17 0 68.04 7.36 63.18 o 19 17 0 70.61 85.65 72.39 o 21 17 0 2642.59 3147.96 251.65 o 23 17 0 386.35 299.08 96.42 o 0 18 0 1716.08 1706.49 144.87 o 2 18 0 19.68 87.28 53.74 o 4 18 0 679.32 643.69 85.09 o 6 18 0 18.73 44.90 59.26 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4970.99 166.65 o -27 1 1 951.51 1210.57 74.82 o -25 1 1 13549.82 13668.21 205.47 o -23 1 1 325.94 334.64 46.29 o -21 1 1 0.09 31.80 39.18 o -19 1 1 21.20 46.62 34.93 o -17 1 1 71.98 117.73 36.93 o -15 1 1 8.93 70.55 43.39 o -13 1 1 1079.72 1102.48 61.57 o -11 1 1 9303.54 9243.94 116.26 o -9 1 1 16.65 33.63 14.98 o -7 1 1 1716.83 1709.95 34.77 o -5 1 1 4297.62 4252.92 44.38 o 5 1 1 57913.93 54455.23 299.13 o 7 1 1 13.98 88.84 28.13 o 9 1 1 2457.57 2563.67 48.79 o 11 1 1 336.42 440.54 39.93 o 13 1 1 109.09 500.49 156.57 o 15 1 1 8969.07 8908.07 145.12 o 17 1 1 1126.82 1246.34 110.20 o 19 1 1 67.80 65.95 56.97 o 21 1 1 3797.34 3868.57 113.29 o 23 1 1 136.85 410.53 70.90 o 25 1 1 6942.24 6839.70 160.87 o 27 1 1 29.56 287.92 53.56 o 29 1 1 2150.24 2081.43 100.90 o 31 1 1 589.92 605.16 61.73 o 33 1 1 403.52 471.88 57.44 o 35 1 1 187.58 166.33 43.87 o 37 1 1 16.44 -16.74 73.77 o -36 2 1 2371.86 2774.44 145.80 o -34 2 1 69.58 31.02 41.03 o -32 2 1 741.53 838.09 73.74 o -30 2 1 678.70 702.70 65.15 o -28 2 1 2277.37 2337.56 96.33 o -26 2 1 5230.91 5299.97 144.64 o -24 2 1 4801.60 4745.11 141.11 o -22 2 1 1365.14 1380.57 79.58 o -20 2 1 94.44 101.25 58.36 o -18 2 1 1516.16 1544.27 77.24 o -16 2 1 1526.23 2089.28 168.97 o -14 2 1 2487.71 3061.67 184.87 o -12 2 1 2847.07 2859.52 86.71 o -10 2 1 4166.96 3988.22 73.81 o -8 2 1 2368.00 2254.96 44.69 o -6 2 1 5280.70 5186.10 56.80 o -4 2 1 7505.43 7318.36 57.32 o -2 2 1 26339.59 25008.21 206.71 o 2 2 1 41121.93 37737.88 226.14 o 4 2 1 862.49 760.38 28.05 o 6 2 1 15191.66 14527.81 141.53 o 8 2 1 7470.36 6916.85 77.01 o 10 2 1 6803.14 6557.39 100.61 o 12 2 1 6760.40 6465.55 144.91 o 14 2 1 4241.35 4790.60 137.59 o 16 2 1 740.58 816.66 80.15 o 18 2 1 168.23 175.19 67.19 o 20 2 1 3314.79 3244.60 110.51 o 22 2 1 7530.92 7460.44 180.37 o 24 2 1 1657.94 1835.72 93.65 o 26 2 1 161.95 308.38 58.54 o 28 2 1 2242.81 2298.54 104.18 o 30 2 1 1097.20 1077.32 78.26 o 32 2 1 31.40 58.95 39.51 o 34 2 1 4.02 8.23 42.85 o 36 2 1 271.97 250.79 55.14 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1294.81 86.59 o 29 3 1 3213.12 3481.62 127.41 o 31 3 1 86.62 76.22 47.85 o 33 3 1 236.84 184.53 80.56 o 35 3 1 178.81 138.71 52.39 o 37 3 1 1332.74 1358.98 124.63 o -36 4 1 5.32 -6.24 57.47 o -34 4 1 938.18 922.30 97.25 o -32 4 1 428.33 401.57 65.13 o -30 4 1 968.99 877.39 84.49 o -28 4 1 372.50 336.73 53.51 o -26 4 1 62.13 79.34 36.21 o -24 4 1 41.81 37.43 35.83 o -22 4 1 934.44 999.98 61.46 o -20 4 1 46.94 36.83 32.60 o -18 4 1 1932.26 2079.34 61.77 o -16 4 1 6738.36 7536.22 106.37 o -14 4 1 59541.72 62072.30 427.54 o -12 4 1 55.51 166.21 84.62 o -10 4 1 31413.15 30964.71 193.60 o -8 4 1 13156.79 12650.42 131.57 o -6 4 1 3991.31 4096.83 53.91 o -4 4 1 1827.40 1449.02 82.41 o -2 4 1 954.96 1134.14 41.65 o 0 4 1 3805.61 3684.94 70.57 o 2 4 1 11861.71 11305.63 149.49 o 4 4 1 1277.93 1329.73 43.78 o 6 4 1 235.09 243.92 15.14 o 8 4 1 184.85 264.72 17.72 o 10 4 1 875.79 763.88 33.00 o 12 4 1 1641.96 2062.14 58.17 o 14 4 1 5331.13 6252.55 103.30 o 16 4 1 16.64 62.10 45.29 o 18 4 1 244.63 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