#------------------------------------------------------------------------------ #$Date: 2016-05-14 04:15:56 +0300 (Sat, 14 May 2016) $ #$Revision: 182943 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/75/2107507.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_2107507 _cell_angle_alpha 90.000 _cell_angle_beta 98.988 _cell_angle_gamma 90.000 _cell_length_a 7.6155 _cell_length_b 27.2024 _cell_length_c 16.0187 _exptl_crystal_F_000 1472.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file bp5086gbbb378sup4.hkl _cod_data_source_block gbbb378 _shelx_title ' GBBB378 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.22 _shelx_f_squared_multiplier 1.000 loop_ _symmetry_equiv_pos_as_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 2 0 0 8523.71 8435.23 85.91 o 4 0 0 1178.91 1166.83 69.34 o 6 0 0 1899.04 1853.46 84.38 o 8 0 0 1.23 6.49 23.64 o 3 1 0 1914.23 1668.43 40.13 o 5 1 0 530.33 568.04 33.83 o 7 1 0 70.99 43.57 12.91 o 2 2 0 7675.70 8005.19 59.09 o 4 2 0 6.76 7.78 8.01 o 6 2 0 48.29 66.93 15.97 o 8 2 0 1.91 8.13 19.26 o 1 3 0 23455.71 20725.89 336.10 o 3 3 0 4800.55 4665.64 78.58 o 5 3 0 123.71 90.81 18.06 o 7 3 0 532.22 497.50 42.29 o 2 4 0 43440.67 38348.15 165.65 o 4 4 0 165.19 179.66 14.79 o 6 4 0 1.38 -6.21 19.88 o 8 4 0 0.25 5.82 15.00 o 1 5 0 488.94 603.58 13.89 o 3 5 0 1933.46 1608.40 68.39 o 5 5 0 59.74 55.89 15.07 o 7 5 0 250.78 232.95 35.35 o 0 6 0 23256.96 23490.98 194.07 o 2 6 0 1256.97 1307.24 27.08 o 4 6 0 24.59 32.58 11.41 o 6 6 0 301.93 262.94 29.50 o 8 6 0 180.80 189.64 34.32 o 1 7 0 194.17 181.73 14.49 o 3 7 0 4229.89 4280.95 69.10 o 5 7 0 279.80 280.80 29.10 o 7 7 0 135.98 115.75 27.83 o 0 8 0 106.22 123.16 48.04 o 2 8 0 928.82 812.46 24.74 o 4 8 0 353.43 334.57 23.57 o 6 8 0 235.18 229.63 28.66 o 8 8 0 84.19 98.19 27.25 o 1 9 0 863.75 971.09 29.34 o 3 9 0 7613.81 7680.93 88.24 o 5 9 0 1153.93 1204.59 56.23 o 7 9 0 55.33 55.36 22.18 o 0 10 0 9108.74 9164.52 121.40 o 2 10 0 74.44 75.91 8.17 o 4 10 0 112.98 112.37 19.12 o 6 10 0 52.62 33.92 15.82 o 8 10 0 30.82 30.00 19.27 o 1 11 0 143.28 165.10 14.41 o 3 11 0 8.97 42.55 11.94 o 5 11 0 876.48 863.25 48.80 o 7 11 0 0.76 9.41 13.68 o 0 12 0 2524.69 2548.36 70.71 o 2 12 0 1403.57 1464.53 37.17 o 4 12 0 113.17 88.03 26.81 o 6 12 0 59.50 47.41 19.40 o 8 12 0 78.08 47.40 27.34 o 1 13 0 1.86 19.60 8.55 o 3 13 0 1012.20 1074.36 59.10 o 5 13 0 389.50 437.57 54.92 o 7 13 0 49.41 62.58 23.87 o 0 14 0 9711.47 10102.90 151.95 o 2 14 0 359.00 404.74 22.31 o 4 14 0 395.76 388.70 41.89 o 6 14 0 80.00 80.88 28.29 o 8 14 0 8.91 1.10 20.22 o 1 15 0 611.69 562.71 26.18 o 3 15 0 3637.53 3748.75 112.98 o 5 15 0 252.05 241.31 38.23 o 7 15 0 109.80 90.61 42.02 o 0 16 0 2095.35 2139.25 75.11 o 2 16 0 2390.41 2532.50 66.85 o 4 16 0 4.15 11.15 30.03 o 6 16 0 29.97 50.73 30.49 o 1 17 0 850.54 879.81 35.17 o 3 17 0 853.60 818.45 36.35 o 5 17 0 75.90 41.55 39.97 o 7 17 0 287.85 263.34 67.03 o 0 18 0 14.20 18.86 14.45 o 2 18 0 211.30 224.17 23.32 o 4 18 0 320.40 367.66 74.84 o 6 18 0 386.04 371.84 77.77 o 1 19 0 990.11 818.50 35.58 o 3 19 0 91.78 76.64 13.35 o 5 19 0 154.23 92.84 38.74 o 7 19 0 10.56 13.91 32.14 o 0 20 0 183.84 205.62 28.80 o 2 20 0 311.05 298.64 22.05 o 4 20 0 74.30 85.88 33.50 o 6 20 0 17.23 44.86 40.41 o 1 21 0 665.83 656.57 34.42 o 3 21 0 87.12 99.25 20.08 o 5 21 0 0.43 -14.58 27.39 o 0 22 0 517.59 538.33 45.66 o 2 22 0 0.72 -5.96 10.18 o 4 22 0 34.38 41.30 27.35 o 6 22 0 0.90 32.43 39.74 o 1 23 0 2077.51 2001.84 69.52 o 3 23 0 88.15 40.73 20.46 o 5 23 0 8.66 85.26 49.23 o 0 24 0 7069.53 7694.26 170.07 o 2 24 0 2.63 -2.20 11.36 o 4 24 0 11.77 -3.53 27.87 o 1 25 0 795.35 906.42 68.11 o 3 25 0 16.63 12.48 34.97 o 5 25 0 393.71 487.34 93.30 o 0 26 0 2759.38 2697.56 105.45 o 2 26 0 342.43 345.86 34.15 o 4 26 0 18.53 38.80 41.01 o 1 27 0 309.69 313.14 43.67 o 3 27 0 37.14 62.74 44.83 o 0 28 0 209.76 244.59 59.08 o 2 28 0 53.27 49.70 37.74 o 4 28 0 120.39 198.61 64.76 o 1 29 0 447.77 593.28 48.39 o 3 29 0 356.53 491.48 92.77 o 0 30 0 469.33 553.64 84.74 o 2 30 0 22.55 66.71 44.46 o 1 31 0 2.62 -10.47 25.27 o 0 32 0 32.89 22.79 26.69 o -9 1 1 125.56 125.80 36.43 o -7 1 1 184.68 186.34 22.72 o -5 1 1 92.63 79.82 12.93 o -3 1 1 1976.16 2042.15 36.29 o 3 1 1 488.83 554.10 38.93 o 5 1 1 697.57 639.12 35.54 o 7 1 1 562.75 586.36 36.43 o -8 2 1 46.60 27.79 17.43 o -6 2 1 193.16 197.27 20.90 o -4 2 1 383.02 389.48 25.32 o -2 2 1 807.81 815.81 16.22 o 2 2 1 2635.90 2823.69 50.89 o 4 2 1 941.59 952.60 38.51 o 6 2 1 627.03 555.42 48.59 o 8 2 1 10.98 15.68 19.68 o -7 3 1 370.42 375.32 37.95 o -5 3 1 1084.54 1078.26 62.08 o -3 3 1 4198.43 4213.37 59.61 o -1 3 1 2.94 5.94 3.23 o 1 3 1 61.37 53.32 5.46 o 3 3 1 1779.61 1635.51 50.18 o 5 3 1 37.65 40.03 16.18 o 7 3 1 107.62 103.52 25.50 o -8 4 1 2.05 -21.32 15.36 o -6 4 1 50.30 61.06 19.81 o -4 4 1 967.68 900.62 35.73 o -2 4 1 822.21 733.33 21.38 o 2 4 1 366.70 441.11 19.74 o 4 4 1 508.99 525.92 25.21 o 6 4 1 841.87 809.11 41.74 o 8 4 1 56.89 39.47 31.52 o -7 5 1 26.46 24.95 15.17 o -5 5 1 11.51 11.23 23.72 o -3 5 1 12554.15 12119.65 99.09 o -1 5 1 73.82 96.63 7.73 o 1 5 1 8144.45 7525.50 53.41 o 3 5 1 661.94 753.57 38.58 o 5 5 1 466.57 439.73 25.45 o 7 5 1 190.11 158.35 29.85 o -8 6 1 97.66 109.80 37.36 o -6 6 1 943.23 951.30 67.03 o -4 6 1 142.83 187.88 18.02 o -2 6 1 1627.11 1782.16 27.94 o 0 6 1 274.93 387.78 20.94 o 2 6 1 1282.63 1290.74 28.38 o 4 6 1 3056.71 3043.34 78.07 o 6 6 1 63.96 41.06 16.72 o 8 6 1 0.74 -4.05 13.31 o -7 7 1 19.87 17.07 15.47 o -5 7 1 2.11 5.10 14.09 o -3 7 1 1053.83 1048.56 34.50 o -1 7 1 5871.01 5433.27 68.89 o 1 7 1 708.15 586.90 18.34 o 3 7 1 3138.69 3089.87 95.13 o 5 7 1 0.26 24.29 23.98 o 7 7 1 311.31 320.88 49.74 o -8 8 1 0.00 -12.48 17.61 o -6 8 1 65.00 78.46 23.50 o -4 8 1 103.73 92.35 13.50 o -2 8 1 954.42 1042.16 24.59 o 0 8 1 388.88 379.29 15.93 o 2 8 1 1168.35 1330.84 34.41 o 4 8 1 1169.27 1196.71 50.98 o 6 8 1 575.77 548.17 46.91 o 8 8 1 0.18 16.64 16.63 o -7 9 1 10.95 4.34 15.97 o -5 9 1 1409.00 1434.54 59.82 o -3 9 1 13205.93 12771.49 169.19 o -1 9 1 4924.68 4749.56 80.20 o 1 9 1 21.30 38.90 7.69 o 3 9 1 110.60 134.27 13.69 o 5 9 1 1958.87 1983.75 71.92 o 7 9 1 107.64 108.97 23.13 o -8 10 1 19.92 10.48 14.66 o -6 10 1 62.26 34.62 17.42 o -4 10 1 86.82 81.90 13.41 o -2 10 1 8891.57 8709.92 93.99 o 0 10 1 3974.03 4072.57 53.65 o 2 10 1 123.54 105.88 13.56 o 4 10 1 507.98 460.94 33.28 o 6 10 1 55.02 34.70 15.30 o 8 10 1 0.78 -2.62 14.13 o -7 11 1 20.46 17.94 17.06 o -5 11 1 234.33 272.39 29.23 o -3 11 1 54.51 34.43 16.11 o -1 11 1 127.94 100.37 10.97 o 1 11 1 5601.03 5701.06 90.02 o 3 11 1 44.14 46.24 11.24 o 5 11 1 66.06 62.23 16.49 o 7 11 1 7.77 -0.82 14.68 o -8 12 1 2.49 -2.06 19.98 o -6 12 1 166.58 176.55 26.18 o -4 12 1 15.48 23.90 13.45 o -2 12 1 2040.24 1956.15 40.14 o 0 12 1 97.39 76.39 11.30 o 2 12 1 1111.53 1213.82 36.18 o 4 12 1 299.14 339.42 98.36 o 6 12 1 29.02 41.09 19.36 o 8 12 1 35.51 16.29 26.18 o -7 13 1 16.27 16.58 28.58 o -5 13 1 155.70 203.69 35.30 o -3 13 1 41.94 49.20 12.55 o -1 13 1 2942.24 2844.20 59.16 o 1 13 1 3089.12 3211.51 100.84 o 3 13 1 854.40 810.93 50.89 o 5 13 1 19.98 46.21 27.78 o 7 13 1 5.08 6.01 16.05 o -8 14 1 61.02 31.07 27.47 o -6 14 1 94.16 97.37 27.13 o -4 14 1 179.75 170.90 28.47 o -2 14 1 1887.72 1872.65 47.56 o 0 14 1 717.78 668.87 31.55 o 2 14 1 992.23 1199.46 53.92 o 4 14 1 705.73 667.62 76.14 o 6 14 1 45.62 31.34 40.32 o -7 15 1 4.33 -22.85 29.91 o -5 15 1 700.70 780.13 58.28 o -3 15 1 1916.38 1851.38 49.39 o -1 15 1 6297.86 6454.05 85.06 o 1 15 1 1265.08 1335.88 79.05 o 3 15 1 344.90 310.52 34.63 o 5 15 1 2.19 13.50 23.54 o 7 15 1 16.25 13.74 24.95 o -6 16 1 5.59 -15.06 27.62 o -4 16 1 1.99 -22.43 21.75 o -2 16 1 3914.17 3876.77 58.09 o 0 16 1 2.95 11.88 11.88 o 2 16 1 1599.46 1689.23 47.19 o 4 16 1 869.48 1060.42 71.53 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27.24 o 3 21 1 367.21 340.69 47.00 o 5 21 1 221.74 298.47 70.76 o -6 22 1 374.46 481.30 93.86 o -4 22 1 27.66 29.23 34.45 o -2 22 1 4853.91 5140.89 79.05 o 0 22 1 2309.08 2294.21 77.95 o 2 22 1 2682.86 2680.22 69.14 o 4 22 1 209.57 228.81 39.55 o 6 22 1 126.13 107.89 52.45 o -5 23 1 138.86 192.00 61.25 o -3 23 1 18.19 -6.89 18.77 o -1 23 1 2103.70 2009.42 59.50 o 1 23 1 3.03 -10.03 13.36 o 3 23 1 339.97 312.92 41.55 o 5 23 1 0.58 -3.11 31.42 o -6 24 1 33.46 59.74 45.48 o -4 24 1 982.67 1017.03 124.22 o -2 24 1 101.36 93.16 18.75 o 0 24 1 444.93 495.76 39.61 o 2 24 1 140.12 152.04 25.25 o 4 24 1 435.09 440.09 87.80 o -5 25 1 296.02 374.12 86.57 o -3 25 1 40.68 37.41 35.57 o -1 25 1 1060.96 1097.74 60.31 o 1 25 1 866.30 887.81 51.11 o 3 25 1 67.11 6.88 26.42 o 5 25 1 11.99 1.94 33.25 o -4 26 1 1103.67 1218.28 140.22 o -2 26 1 56.22 68.43 17.97 o 0 26 1 37.79 37.66 15.25 o 2 26 1 880.61 937.94 74.22 o 4 26 1 292.58 268.66 68.66 o -3 27 1 154.73 171.95 55.20 o -1 27 1 694.69 789.56 52.60 o 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2003.94 45.38 o -2 2 2 0.10 11.53 8.73 o 2 2 2 103183.77 100996.27 372.72 o 4 2 2 1678.46 1557.09 76.77 o 6 2 2 0.54 6.35 13.46 o 8 2 2 43.63 53.65 29.06 o -9 3 2 14.60 22.62 21.12 o -7 3 2 99.73 93.61 22.01 o -5 3 2 1824.12 1842.82 82.93 o -3 3 2 1576.27 1596.75 28.85 o -1 3 2 10403.45 8495.67 101.46 o 1 3 2 32200.54 30694.33 208.56 o 3 3 2 2086.38 2276.39 83.05 o 5 3 2 1143.32 1068.96 51.70 o 7 3 2 0.02 -9.37 16.53 o -8 4 2 59.86 53.99 18.43 o -6 4 2 94.33 111.09 23.38 o -4 4 2 1081.81 1050.54 34.29 o -2 4 2 3332.63 3537.35 54.67 o 0 4 2 108.78 122.09 8.99 o 2 4 2 9272.15 9177.56 92.60 o 4 4 2 4907.37 4621.06 118.97 o 6 4 2 23.26 33.87 13.29 o 8 4 2 3.95 16.85 26.64 o -7 5 2 158.20 146.24 26.40 o -5 5 2 0.07 4.55 13.06 o -3 5 2 2365.51 2365.97 31.18 o -1 5 2 36795.66 34915.91 233.11 o 1 5 2 5475.23 4855.14 72.02 o 3 5 2 1476.28 1423.88 57.08 o 5 5 2 375.92 333.19 29.76 o 7 5 2 10.33 6.05 14.73 o -8 6 2 208.63 187.34 30.88 o -6 6 2 834.91 826.72 76.61 o -4 6 2 59.09 50.39 13.47 o -2 6 2 668.02 739.62 14.88 o 0 6 2 28492.45 24994.48 265.37 o 2 6 2 1847.49 1649.68 40.81 o 4 6 2 1752.69 1861.05 75.62 o 6 6 2 93.60 80.03 13.54 o 8 6 2 26.21 15.24 15.13 o -7 7 2 635.76 584.98 58.22 o -5 7 2 147.21 163.07 27.54 o -3 7 2 19.51 26.32 8.66 o -1 7 2 13733.60 12937.57 125.08 o 1 7 2 633.06 749.31 19.77 o 3 7 2 0.04 -0.87 9.46 o 5 7 2 391.27 400.41 21.66 o 7 7 2 9.69 -7.89 16.81 o -8 8 2 7.95 10.49 14.74 o -6 8 2 247.23 276.18 38.14 o -4 8 2 258.04 242.96 19.19 o -2 8 2 775.23 831.18 25.10 o 0 8 2 1483.49 1510.95 35.99 o 2 8 2 941.99 852.25 23.96 o 4 8 2 964.76 862.43 52.01 o 6 8 2 166.58 182.71 28.21 o 8 8 2 101.68 107.22 27.45 o -7 9 2 30.20 27.71 16.19 o -5 9 2 34.20 2.60 19.02 o -3 9 2 4958.42 5367.65 86.92 o -1 9 2 163.84 152.35 16.08 o 1 9 2 26.21 27.32 10.29 o 3 9 2 79.83 136.93 40.35 o 5 9 2 1399.82 1548.39 65.41 o 7 9 2 116.27 97.05 22.33 o -8 10 2 122.83 120.12 30.86 o -6 10 2 61.06 79.98 23.99 o -4 10 2 8.11 26.17 10.40 o -2 10 2 1565.49 1778.33 40.24 o 0 10 2 162.37 207.30 15.69 o 2 10 2 4885.52 4748.44 86.61 o 4 10 2 268.92 275.47 30.19 o 6 10 2 384.85 446.74 40.45 o 8 10 2 96.94 64.60 25.40 o -7 11 2 285.86 288.00 47.99 o -5 11 2 858.49 1003.72 41.64 o -3 11 2 242.51 260.52 30.37 o -1 11 2 1882.04 1782.44 66.60 o 1 11 2 1667.77 1503.73 38.27 o 3 11 2 1989.40 2070.21 112.58 o 5 11 2 8.80 47.05 38.90 o 7 11 2 344.72 339.78 42.73 o -8 12 2 39.28 34.92 38.02 o -6 12 2 259.12 298.77 41.67 o -4 12 2 390.74 390.62 48.46 o -2 12 2 4130.74 4445.03 78.17 o 0 12 2 1334.11 1466.49 43.90 o 2 12 2 1.41 13.86 25.48 o 4 12 2 342.23 268.39 51.30 o 6 12 2 36.20 33.03 17.70 o 8 12 2 7.17 15.05 24.24 o -7 13 2 1.36 23.01 18.29 o -5 13 2 29.89 28.13 21.93 o -3 13 2 2561.02 2857.64 69.63 o -1 13 2 5577.47 5683.32 126.15 o 1 13 2 1655.35 1636.51 50.18 o 3 13 2 324.66 346.22 30.36 o 5 13 2 24.96 97.71 43.14 o 7 13 2 144.63 121.94 35.08 o -8 14 2 48.13 13.55 26.00 o -6 14 2 25.71 35.42 27.67 o -4 14 2 460.69 527.09 40.98 o -2 14 2 350.73 377.88 59.31 o 0 14 2 2754.86 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