#------------------------------------------------------------------------------ #$Date: 2016-08-27 04:29:01 +0300 (Sat, 27 Aug 2016) $ #$Revision: 186045 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/18/2241829.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_2241829 _cell_angle_alpha 90.000 _cell_angle_beta 128.690 _cell_angle_gamma 90.000 _cell_length_a 37.2100 _cell_length_b 4.0000 _cell_length_c 28.4500 _exptl_crystal_F_000 1680.00 _reflns_d_resolution_high 0.7804 _cod_data_source_file hb7611IIsup3.hkl _cod_data_source_block II _shelx_title ' Bun49 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.09 _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 10 0 0 17425.97 17183.62 971.72 o 12 0 0 53.33 28.56 16.65 o 14 0 0 8837.32 8573.94 618.85 o 16 0 0 15634.85 15372.34 902.09 o 18 0 0 25138.19 23121.81 1116.32 o 20 0 0 2647.10 2464.83 353.39 o 22 0 0 14383.56 13009.61 817.05 o 24 0 0 55738.83 58890.02 6337.76 o 26 0 0 25592.01 28428.18 1555.23 o 28 0 0 10619.06 11738.27 1180.86 o 30 0 0 19091.31 20330.13 2081.15 o 32 0 0 6318.96 6957.35 942.94 o 34 0 0 226.98 195.16 170.42 o 36 0 0 303.90 402.32 88.16 o 1 1 0 38.58 39.62 10.87 o 3 1 0 5802.47 6035.69 339.61 o 7 1 0 617.52 631.30 82.35 o 9 1 0 1405.75 1322.69 97.50 o 11 1 0 11699.52 11830.57 522.76 o 13 1 0 1042.51 937.38 89.62 o 15 1 0 1582.86 1578.72 122.40 o 17 1 0 2407.31 2458.00 163.84 o 19 1 0 48.42 44.69 13.10 o 21 1 0 2548.95 2264.13 187.29 o 23 1 0 1823.74 1697.86 134.66 o 25 1 0 1684.87 1770.98 179.79 o 27 1 0 386.20 515.41 65.44 o 29 1 0 1866.63 2212.39 169.87 o 31 1 0 793.04 945.32 108.96 o 33 1 0 1819.07 1915.00 150.01 o 35 1 0 2070.20 2160.42 220.84 o 0 2 0 3800.82 3708.77 327.71 o 2 2 0 1582.59 1735.82 200.77 o 4 2 0 16302.18 16270.78 572.63 o 6 2 0 9072.61 9228.46 455.69 o 8 2 0 44.58 54.01 21.66 o 10 2 0 42526.25 43473.45 912.46 o 12 2 0 17433.80 16944.07 596.97 o 14 2 0 2906.48 2776.77 226.27 o 16 2 0 3779.91 3683.96 241.03 o 18 2 0 15090.19 14130.88 541.59 o 20 2 0 625.54 583.38 93.31 o 22 2 0 2.75 22.84 24.48 o 24 2 0 636.70 665.53 192.32 o 26 2 0 1050.79 1093.61 149.61 o 28 2 0 2167.84 2416.35 375.11 o 30 2 0 204.68 149.85 51.33 o 32 2 0 2281.23 1879.79 311.29 o 34 2 0 3376.49 3114.39 653.69 o 1 3 0 7378.84 7227.88 391.69 o 3 3 0 4794.85 4810.29 289.88 o 5 3 0 2108.49 2227.08 148.63 o 7 3 0 1695.20 1590.72 112.42 o 9 3 0 888.79 1048.25 119.71 o 11 3 0 60.16 51.99 19.57 o 13 3 0 3789.71 3860.41 340.54 o 15 3 0 65.61 66.20 18.21 o 17 3 0 1.61 5.47 27.40 o 19 3 0 113.06 176.03 99.86 o 21 3 0 7.10 -4.47 12.07 o 23 3 0 709.92 756.47 88.29 o 25 3 0 174.30 126.07 89.51 o 27 3 0 1492.22 1206.79 333.23 o 29 3 0 1321.27 1506.30 169.58 o 0 4 0 11568.82 12814.54 1011.29 o 2 4 0 3196.10 3525.66 399.53 o 4 4 0 439.15 507.21 155.91 o 6 4 0 9070.74 9671.81 661.80 o 8 4 0 3779.37 3999.13 433.54 o 10 4 0 1539.99 1569.57 201.29 o 12 4 0 633.12 655.68 104.55 o 14 4 0 1589.55 1022.42 287.01 o 16 4 0 1791.90 1495.04 277.77 o 18 4 0 649.01 667.84 109.05 o 20 4 0 30.04 22.90 44.45 o 22 4 0 2150.35 2110.63 231.41 o -37 1 1 3967.39 3770.04 403.88 o -35 1 1 2896.50 2877.17 285.95 o -33 1 1 1027.41 1029.84 97.46 o -31 1 1 10182.07 11768.03 843.51 o -29 1 1 13536.99 14900.75 1079.31 o -27 1 1 1641.40 1694.74 310.84 o -25 1 1 11082.20 11669.33 750.48 o -23 1 1 15192.05 13117.56 671.08 o -21 1 1 90.46 99.56 51.27 o -19 1 1 20596.75 19087.08 656.73 o -17 1 1 2790.68 2354.08 185.60 o -15 1 1 985.38 1116.53 90.68 o -13 1 1 45789.96 45006.86 918.98 o -11 1 1 12654.89 11363.61 521.44 o -9 1 1 15.09 23.56 9.15 o -3 1 1 8500.62 7876.89 403.54 o -1 1 1 7561.57 6930.93 382.71 o 3 1 1 3640.13 3652.08 227.49 o 7 1 1 2292.59 1835.61 153.09 o 9 1 1 2107.16 1930.36 121.78 o 11 1 1 28375.70 27429.24 654.62 o 13 1 1 20659.88 19279.66 721.50 o 15 1 1 8045.23 7602.82 402.92 o 17 1 1 11318.87 10555.01 478.10 o 19 1 1 8693.17 7849.83 415.29 o 21 1 1 162.19 179.09 20.89 o 23 1 1 8766.85 9084.98 659.56 o 25 1 1 1982.82 2197.46 351.37 o 27 1 1 1762.41 1904.43 195.91 o 29 1 1 4338.45 5022.89 372.01 o 31 1 1 27.37 44.56 25.85 o 33 1 1 5386.42 5221.48 415.64 o 35 1 1 337.35 330.08 62.86 o -34 2 1 201.79 165.53 35.55 o -32 2 1 2.80 11.46 38.61 o -30 2 1 584.88 631.83 197.47 o -28 2 1 312.11 312.72 48.11 o -26 2 1 622.56 753.09 112.89 o -24 2 1 90.94 98.81 76.27 o -22 2 1 1184.82 1249.98 163.38 o -20 2 1 2481.27 2368.42 282.26 o -18 2 1 0.45 7.48 11.15 o -16 2 1 815.43 757.09 136.11 o -14 2 1 5.85 7.62 10.50 o -12 2 1 739.26 727.87 91.38 o -10 2 1 10071.10 9910.01 472.79 o -8 2 1 5127.99 4865.20 276.76 o -6 2 1 8290.55 9056.64 446.58 o -4 2 1 8078.65 7749.25 403.36 o -2 2 1 3.09 15.41 15.00 o 0 2 1 276.98 289.42 27.23 o 2 2 1 297.10 349.19 35.02 o 4 2 1 845.90 1118.95 100.36 o 6 2 1 17148.43 18047.66 575.54 o 8 2 1 1148.78 1176.04 96.20 o 10 2 1 28.45 31.36 9.24 o 12 2 1 808.59 821.02 58.02 o 14 2 1 103.52 107.13 19.35 o 16 2 1 739.43 656.73 56.89 o 18 2 1 6.89 22.11 12.84 o 20 2 1 2109.43 2138.54 331.92 o 22 2 1 451.94 496.87 83.73 o 24 2 1 799.47 941.84 105.33 o 26 2 1 23.30 35.49 51.01 o 28 2 1 622.24 530.03 93.63 o 30 2 1 1601.63 1589.23 168.61 o 32 2 1 178.48 146.79 44.31 o -29 3 1 184.17 125.53 92.62 o -27 3 1 405.04 316.70 55.82 o -25 3 1 310.49 264.04 125.22 o -23 3 1 4572.22 5022.37 512.13 o -21 3 1 104.09 86.75 72.70 o -19 3 1 6342.25 6909.58 577.87 o -17 3 1 5174.70 5497.13 484.41 o -15 3 1 1861.81 2026.72 190.91 o -13 3 1 170.67 135.24 28.48 o -11 3 1 2249.15 1980.85 149.28 o -9 3 1 481.62 480.47 58.81 o -7 3 1 88.68 96.79 21.68 o -5 3 1 488.54 439.57 53.08 o -3 3 1 4202.16 3961.98 266.30 o -1 3 1 5392.96 5092.20 314.02 o 1 3 1 1668.89 1666.47 114.92 o 3 3 1 814.40 799.51 79.75 o 5 3 1 22330.10 22155.55 738.16 o 7 3 1 4112.31 4169.64 280.82 o 9 3 1 27.73 26.72 15.31 o 11 3 1 12514.89 12766.79 751.91 o 13 3 1 5.87 25.57 15.16 o 15 3 1 693.75 834.98 207.71 o 17 3 1 791.77 1095.24 148.94 o 19 3 1 132.85 146.85 92.14 o 21 3 1 3979.87 4389.18 353.59 o 23 3 1 4260.90 4927.52 462.03 o 25 3 1 12.32 39.22 55.40 o 27 3 1 2787.90 2850.33 255.06 o 29 3 1 5413.57 5233.07 796.61 o -22 4 1 5.11 -17.05 17.05 o -20 4 1 14.65 -4.97 17.87 o -18 4 1 847.61 593.51 179.13 o -16 4 1 9.66 10.81 27.74 o -14 4 1 103.66 136.03 87.14 o -12 4 1 1044.51 1038.09 229.75 o -10 4 1 323.83 385.59 140.03 o -8 4 1 239.34 254.40 53.40 o -6 4 1 1223.10 1289.80 246.37 o -4 4 1 191.90 238.49 107.96 o -2 4 1 2158.64 2275.69 324.66 o 0 4 1 4513.09 4900.81 467.27 o 2 4 1 1276.18 1330.16 249.40 o 4 4 1 1350.87 1410.34 179.38 o 6 4 1 903.36 924.62 213.20 o 8 4 1 1071.64 1231.30 159.18 o 10 4 1 201.26 164.20 44.85 o 12 4 1 99.89 108.40 39.59 o 14 4 1 28.99 34.33 29.98 o 16 4 1 172.73 123.63 41.92 o 18 4 1 1807.03 1172.85 328.13 o 20 4 1 7.09 1.84 19.57 o -38 0 2 1076.81 1128.33 416.21 o -36 0 2 18130.96 17462.80 1792.72 o -34 0 2 4841.30 6106.57 895.75 o -32 0 2 795.29 697.29 128.54 o -30 0 2 6254.69 7660.04 950.68 o -28 0 2 2220.10 2454.22 534.59 o -26 0 2 3031.79 3198.00 338.11 o -24 0 2 13265.38 11560.19 730.63 o -22 0 2 2154.83 2081.45 326.64 o -20 0 2 9728.35 8160.26 593.49 o -18 0 2 98652.72 102217.81 479.91 o -16 0 2 2163.03 1909.52 161.11 o -14 0 2 44153.64 42244.26 987.07 o -10 0 2 30498.60 28531.37 2911.98 o -8 0 2 15318.93 14269.87 793.23 o -6 0 2 1697.76 1606.48 276.60 o 2 0 2 11860.20 11365.59 666.98 o 4 0 2 31965.82 29584.49 1891.80 o 6 0 2 15299.42 14299.89 1032.02 o 8 0 2 16209.95 15738.58 778.76 o 10 0 2 45910.09 46626.37 976.30 o 12 0 2 33830.90 33566.98 1298.37 o 14 0 2 5598.93 5712.44 488.46 o 16 0 2 15573.62 14605.45 978.81 o 18 0 2 30388.46 28248.75 972.03 o 20 0 2 112.11 104.14 75.12 o 22 0 2 3832.85 3093.88 425.55 o 24 0 2 4226.82 4231.75 536.36 o 26 0 2 56.32 64.24 38.91 o 28 0 2 9711.01 10662.07 1112.70 o 30 0 2 172.00 133.36 137.56 o 32 0 2 2218.71 2144.87 543.74 o 34 0 2 3399.97 3589.33 381.80 o -37 1 2 1797.99 1423.55 316.72 o -35 1 2 12.97 17.99 23.90 o -33 1 2 1950.75 2087.17 183.62 o -31 1 2 6032.88 6437.78 575.40 o -29 1 2 599.73 747.65 88.11 o -27 1 2 245.78 280.92 57.76 o -25 1 2 2177.58 2180.62 183.76 o -23 1 2 30.67 30.28 18.94 o -21 1 2 846.19 869.73 61.64 o -19 1 2 530.84 596.85 47.60 o -17 1 2 9196.20 8856.34 446.88 o -15 1 2 4467.83 3867.97 266.01 o -13 1 2 15193.55 15690.39 560.99 o -11 1 2 2250.28 2149.92 156.82 o -9 1 2 13325.95 12915.65 550.79 o -5 1 2 22799.78 22951.99 656.65 o -3 1 2 7472.25 7620.77 403.53 o -1 1 2 17759.06 18259.79 595.97 o 3 1 2 304.31 352.72 40.12 o 5 1 2 2935.08 2883.62 255.26 o 7 1 2 1424.36 1358.06 110.39 o 9 1 2 1613.98 1462.20 129.79 o 11 1 2 254.73 326.96 27.93 o 13 1 2 836.99 870.59 74.62 o 15 1 2 2735.98 2624.03 199.64 o 17 1 2 11670.94 10318.96 511.62 o 19 1 2 10802.39 9685.71 473.74 o 21 1 2 27.86 18.90 29.34 o 23 1 2 12223.29 12487.65 824.94 o 25 1 2 11326.97 12384.10 818.21 o 27 1 2 4519.96 4744.10 412.85 o 29 1 2 150.92 166.66 52.76 o 31 1 2 3167.66 2986.53 277.53 o 33 1 2 105.98 160.21 43.75 o -34 2 2 26.66 48.16 22.14 o -32 2 2 1999.97 1317.38 590.00 o -30 2 2 3294.42 3526.87 325.63 o -28 2 2 1882.10 2090.88 246.59 o -26 2 2 965.70 1138.72 160.40 o -24 2 2 13771.98 14472.01 907.86 o -22 2 2 2360.53 2339.64 224.67 o -20 2 2 262.67 286.76 47.13 o -18 2 2 4045.79 3598.89 213.98 o -16 2 2 534.38 623.26 67.95 o -14 2 2 10441.57 10295.69 488.69 o -12 2 2 9330.68 10229.22 489.08 o -10 2 2 2245.58 2208.67 150.22 o -8 2 2 29511.85 29625.52 752.24 o -6 2 2 532.52 804.17 80.20 o -4 2 2 704.27 680.29 70.50 o -2 2 2 12770.42 11456.08 501.32 o 0 2 2 49521.75 50391.89 739.71 o 2 2 2 1239.10 1330.24 95.32 o 4 2 2 5266.27 4636.73 276.18 o 6 2 2 48319.23 49261.80 827.19 o 8 2 2 2683.51 3002.62 267.22 o 10 2 2 15658.50 15522.75 591.17 o 12 2 2 2209.49 2129.99 133.24 o 14 2 2 5923.06 5662.26 351.23 o 16 2 2 14260.45 13091.07 581.94 o 18 2 2 248.19 280.07 121.66 o 20 2 2 3455.62 3878.28 446.02 o 22 2 2 15956.13 15030.26 1091.49 o 24 2 2 6996.72 7920.87 627.74 o 26 2 2 679.57 789.77 77.14 o 28 2 2 16810.05 18108.53 1113.72 o 30 2 2 8825.58 8808.16 707.25 o 32 2 2 272.47 332.66 221.67 o -31 3 2 335.34 404.91 227.50 o -29 3 2 2846.21 2511.39 511.20 o -27 3 2 83.85 79.96 72.80 o -25 3 2 416.14 220.02 146.78 o -23 3 2 0.69 11.05 20.15 o -21 3 2 26.23 35.80 20.33 o -19 3 2 211.33 287.33 59.91 o -17 3 2 4325.05 4910.50 494.16 o -15 3 2 1388.99 1534.18 130.53 o -13 3 2 20.96 15.88 27.61 o -11 3 2 254.50 212.75 44.86 o -9 3 2 11.03 5.57 16.86 o -7 3 2 2459.02 2258.58 202.50 o -5 3 2 9218.82 9273.89 462.09 o -3 3 2 5133.94 5022.78 299.23 o -1 3 2 4576.19 4597.22 323.11 o 1 3 2 4239.56 3971.33 255.88 o 3 3 2 1148.87 1140.15 89.88 o 5 3 2 1652.36 1546.43 161.28 o 7 3 2 1295.13 1135.23 77.32 o 9 3 2 1586.54 1434.51 128.78 o 11 3 2 1495.03 1622.80 159.03 o 13 3 2 48.72 60.25 58.30 o 15 3 2 699.42 817.73 208.82 o 17 3 2 2390.21 2746.93 301.15 o 19 3 2 472.63 532.88 67.51 o 21 3 2 140.72 185.53 46.88 o 23 3 2 4414.90 4807.33 510.28 o 25 3 2 1830.83 2082.01 214.95 o 27 3 2 217.65 155.41 52.05 o -24 4 2 1383.40 1335.93 400.12 o -22 4 2 659.51 602.58 80.17 o -20 4 2 1852.96 1504.92 402.98 o -18 4 2 2900.72 2461.71 598.98 o -16 4 2 531.95 503.71 118.03 o -14 4 2 1373.58 1442.59 241.57 o -12 4 2 5154.80 5656.01 455.70 o -10 4 2 3582.02 3772.09 299.04 o -8 4 2 104.21 135.67 29.63 o -6 4 2 7131.58 7655.94 575.24 o -4 4 2 3725.54 3916.34 372.92 o -2 4 2 171.91 189.46 45.22 o 0 4 2 1102.71 1152.52 150.59 o 2 4 2 1245.70 1280.63 160.70 o 4 4 2 509.85 537.56 162.99 o 6 4 2 2013.29 2234.70 248.47 o 8 4 2 1.64 11.59 24.57 o 10 4 2 5301.09 5287.04 441.65 o 12 4 2 1760.10 2138.61 330.52 o 14 4 2 250.89 237.06 65.33 o 16 4 2 2566.64 1596.33 631.47 o 18 4 2 2795.98 2284.24 568.80 o 20 4 2 1461.19 966.17 371.33 o -37 1 3 2315.32 2061.76 543.55 o -35 1 3 1173.39 1323.91 149.90 o -33 1 3 1102.98 1193.89 110.93 o -31 1 3 5164.52 6069.67 592.61 o -29 1 3 2956.41 3510.90 310.05 o -27 1 3 2876.94 3061.71 284.29 o -25 1 3 10494.73 8590.27 555.16 o -23 1 3 12671.03 11411.93 526.97 o -21 1 3 1935.79 1766.21 116.00 o -19 1 3 33678.34 32359.64 689.82 o -17 1 3 13654.71 12427.08 528.73 o -15 1 3 1053.41 1125.42 123.89 o -11 1 3 631.48 515.89 47.64 o -9 1 3 65978.49 71940.72 1338.86 o -7 1 3 37918.21 37641.52 1318.59 o -5 1 3 2015.30 1933.11 131.99 o -1 1 3 10236.21 9531.36 453.46 o 1 1 3 20791.96 20142.48 585.88 o 3 1 3 16339.36 15619.52 540.11 o 5 1 3 33028.00 30728.42 655.75 o 7 1 3 5433.47 5377.97 290.79 o 9 1 3 11977.53 10785.71 514.38 o 11 1 3 20813.00 20057.97 781.78 o 13 1 3 6806.32 6414.85 378.63 o 15 1 3 14684.05 13208.43 582.08 o 17 1 3 13214.88 11880.96 541.38 o 19 1 3 188.93 195.50 24.72 o 21 1 3 1811.73 2003.37 327.74 o 23 1 3 6083.24 6558.04 481.17 o 25 1 3 1318.20 1432.21 113.50 o 27 1 3 914.71 1098.73 119.22 o 29 1 3 5240.56 6212.19 625.46 o 31 1 3 709.38 699.44 63.93 o 33 1 3 3684.34 3872.17 352.46 o -36 2 3 2277.69 1656.02 471.04 o -34 2 3 66.12 43.81 25.83 o -32 2 3 717.06 688.44 140.58 o -30 2 3 1427.99 1515.17 298.13 o -28 2 3 51.82 32.32 20.05 o -26 2 3 542.30 572.98 177.56 o -24 2 3 110.36 148.31 41.12 o -22 2 3 2034.70 1841.06 128.21 o -20 2 3 2445.92 2251.27 173.87 o -18 2 3 0.29 8.75 8.66 o -16 2 3 332.67 275.55 34.94 o -14 2 3 1.81 2.10 11.72 o -12 2 3 23775.22 25705.95 681.33 o -10 2 3 13447.44 14147.17 588.59 o -8 2 3 5912.71 6105.38 355.46 o -6 2 3 10766.89 10955.87 490.78 o -4 2 3 4395.18 4780.61 281.99 o -2 2 3 120.52 110.33 18.25 o 0 2 3 221.30 304.62 32.33 o 2 2 3 5691.36 5610.08 335.30 o 4 2 3 1058.59 1161.91 108.85 o 6 2 3 5160.31 5552.78 323.92 o 8 2 3 4622.22 4685.12 278.63 o 10 2 3 60.92 78.60 20.91 o 12 2 3 1026.25 1052.83 71.28 o 14 2 3 4460.80 4638.39 260.08 o 16 2 3 351.03 334.06 25.56 o 18 2 3 2093.89 2151.96 250.03 o 20 2 3 670.03 855.64 216.55 o 22 2 3 1813.01 1927.55 327.14 o 24 2 3 671.46 756.79 71.94 o 26 2 3 476.81 441.31 164.90 o 28 2 3 515.20 482.82 66.96 o 30 2 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451.28 204.28 183.66 o -24 2 31 1222.85 490.05 507.28 o -22 2 31 135.43 64.21 84.68 o -20 2 31 472.93 157.80 171.90 o -18 2 31 42.10 -11.30 33.08 o -27 1 32 83.62 31.83 66.65 o -25 1 32 1192.75 313.67 339.49 o -23 1 32 1738.92 602.24 591.87 o -21 1 32 603.38 136.29 129.32 o -19 1 32 87.34 66.24 89.16 o