#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:50:46 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181891 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/91/2239130.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2239130 _cell_angle_alpha 90.000 _cell_angle_beta 94.427 _cell_angle_gamma 90.000 _cell_length_a 31.5200 _cell_length_b 4.3407 _cell_length_c 12.7849 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.8107 _cod_data_source_file wm2791Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gs13gs19 DCBAK' _shelx_refln_list_code 4 _shelx_f_calc_maximum 316.33 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 6 0 0 1.89 14.90 5.37 o 8 0 0 11068.26 10669.71 319.99 o 10 0 0 49547.21 49815.68 740.98 o 12 0 0 21303.59 22068.48 230.59 o 14 0 0 16039.27 16352.47 254.67 o 16 0 0 30104.32 31166.58 395.20 o 18 0 0 16511.95 16131.93 312.86 o 20 0 0 0.89 4.92 9.89 o 22 0 0 227.78 199.69 25.63 o 24 0 0 10448.51 9799.29 213.75 o 26 0 0 1658.43 1703.87 79.00 o 28 0 0 3383.47 3452.18 119.81 o 30 0 0 694.33 836.13 61.10 o 32 0 0 6057.29 6842.45 218.56 o 34 0 0 278.92 278.61 60.48 o 36 0 0 899.88 988.56 133.18 o 38 0 0 177.95 214.02 57.48 o 1 1 0 873.03 967.49 26.17 o 3 1 0 975.42 1157.29 27.01 o 5 1 0 15517.87 16922.12 241.82 o 7 1 0 529.77 484.68 17.51 o 9 1 0 52.22 38.08 5.96 o 11 1 0 12422.87 12847.25 298.70 o 13 1 0 1001.41 1219.21 46.25 o 15 1 0 2535.46 2362.21 70.55 o 17 1 0 2290.87 2149.99 71.35 o 19 1 0 818.25 732.55 38.68 o 21 1 0 2.63 12.77 6.42 o 23 1 0 355.34 320.37 27.93 o 25 1 0 17.68 25.71 8.26 o 27 1 0 2776.53 2835.97 91.55 o 29 1 0 82.60 71.64 14.92 o 31 1 0 190.83 188.18 29.64 o 33 1 0 205.75 279.88 36.36 o 35 1 0 1704.51 1910.47 112.93 o 37 1 0 247.54 359.92 83.10 o 0 2 0 16427.42 16967.94 287.70 o 2 2 0 12696.87 14487.42 188.16 o 4 2 0 31550.46 31836.47 319.49 o 6 2 0 558.18 575.17 26.66 o 8 2 0 3149.96 3146.52 85.54 o 10 2 0 7661.90 7960.98 123.99 o 12 2 0 1736.99 1716.82 54.19 o 14 2 0 11755.38 11532.38 172.16 o 16 2 0 5077.14 4805.64 92.86 o 18 2 0 477.22 423.40 30.24 o 20 2 0 2640.06 2379.68 75.36 o 22 2 0 1519.38 1428.78 60.49 o 24 2 0 56.68 56.62 13.29 o 26 2 0 2624.21 2386.84 84.61 o 28 2 0 9436.87 8831.15 169.56 o 30 2 0 887.66 817.01 61.10 o 32 2 0 481.71 467.20 47.24 o 34 2 0 795.98 840.65 65.29 o 1 3 0 1944.98 1949.23 94.87 o 3 3 0 635.46 628.12 30.96 o 5 3 0 0.06 8.99 6.85 o 7 3 0 5508.21 5077.08 99.49 o 9 3 0 1180.42 1090.30 36.07 o 11 3 0 12.01 14.76 10.22 o 13 3 0 2786.81 2799.93 78.12 o 15 3 0 16.52 12.94 7.24 o 17 3 0 6.98 4.85 7.06 o 19 3 0 1533.57 1466.04 59.27 o 21 3 0 725.43 707.19 53.44 o 23 3 0 2276.88 2348.25 145.35 o 25 3 0 44.31 25.56 13.83 o 27 3 0 591.19 582.62 59.52 o 29 3 0 42.81 47.34 20.21 o 31 3 0 1167.23 1226.20 91.69 o 0 4 0 4689.05 5090.09 220.64 o 2 4 0 2814.52 2898.39 94.10 o 4 4 0 846.90 857.39 50.78 o 6 4 0 856.59 860.98 55.92 o 8 4 0 845.04 912.14 57.94 o 10 4 0 390.59 397.40 39.11 o 12 4 0 6655.05 6586.51 163.27 o 14 4 0 310.88 313.75 34.34 o 16 4 0 554.54 548.75 43.05 o 18 4 0 1792.26 1773.23 80.82 o 20 4 0 933.73 942.57 60.44 o 22 4 0 409.60 521.98 49.01 o 24 4 0 372.39 364.59 48.33 o 1 5 0 131.66 139.87 25.29 o 3 5 0 716.45 806.66 59.61 o 5 5 0 413.29 428.07 47.33 o 7 5 0 0.83 -23.72 13.00 o 9 5 0 41.66 54.00 20.81 o 11 5 0 0.23 -23.41 13.96 o 13 5 0 336.23 274.75 36.98 o -37 1 1 3286.14 3275.53 174.88 o -35 1 1 17.78 57.05 24.29 o -33 1 1 4508.25 4817.15 173.23 o -31 1 1 0.06 27.35 13.94 o -29 1 1 109.06 156.22 27.40 o -27 1 1 2031.43 2114.85 76.89 o -25 1 1 145.89 123.51 14.98 o -23 1 1 16524.25 15526.94 233.27 o -21 1 1 903.51 820.71 27.20 o -19 1 1 10184.80 9796.54 125.20 o -17 1 1 185.67 233.13 17.97 o -15 1 1 1372.77 1199.49 36.49 o -13 1 1 5982.99 6179.73 186.06 o -11 1 1 6557.66 7320.93 420.38 o -9 1 1 3236.89 3061.92 76.03 o -7 1 1 5326.29 5693.34 191.40 o -5 1 1 5888.44 5855.50 132.64 o -3 1 1 2298.29 2576.56 63.92 o -1 1 1 8487.18 9325.90 361.78 o 1 1 1 17575.75 18632.19 487.39 o 3 1 1 30642.63 36003.77 723.35 o 5 1 1 23006.16 22955.04 484.30 o 7 1 1 2913.91 2730.28 81.77 o 9 1 1 27896.69 27649.63 570.01 o 11 1 1 16562.17 16731.83 443.23 o 13 1 1 33748.82 35108.50 681.72 o 15 1 1 2245.72 2212.89 69.74 o 17 1 1 1258.74 1166.28 42.22 o 19 1 1 997.05 895.14 32.64 o 21 1 1 100.89 85.80 11.48 o 23 1 1 2743.97 2668.02 77.88 o 25 1 1 232.30 241.13 24.22 o 27 1 1 5438.43 5199.48 117.74 o 29 1 1 1058.87 1104.22 65.65 o 31 1 1 203.70 277.19 34.13 o 33 1 1 45.91 48.77 17.40 o 35 1 1 61.04 80.24 33.30 o 37 1 1 934.67 876.57 94.56 o -36 2 1 2.58 -16.72 18.90 o -34 2 1 6.24 12.30 17.79 o -32 2 1 154.24 130.54 26.73 o -30 2 1 13.88 17.37 11.06 o -28 2 1 876.40 856.24 52.37 o -26 2 1 1968.75 1771.62 66.08 o -24 2 1 176.21 148.94 21.28 o -22 2 1 13.34 21.55 8.50 o -20 2 1 1527.75 1497.30 65.64 o -18 2 1 563.84 578.20 35.74 o -16 2 1 3324.04 3069.89 79.16 o -14 2 1 20.26 20.21 5.60 o -12 2 1 7633.08 8202.59 159.50 o -10 2 1 4065.54 4086.61 120.88 o -8 2 1 1716.01 1935.70 56.77 o -6 2 1 5497.09 5549.73 133.26 o -4 2 1 43.09 52.95 8.22 o -2 2 1 3260.51 3323.28 71.49 o 0 2 1 7867.17 8433.24 192.34 o 2 2 1 446.98 394.22 25.37 o 4 2 1 11736.95 11336.85 367.80 o 6 2 1 281.97 246.94 11.00 o 8 2 1 853.55 733.05 32.19 o 10 2 1 2148.00 2063.13 77.23 o 12 2 1 3028.58 2963.89 68.50 o 14 2 1 427.57 391.83 24.77 o 16 2 1 4958.77 4797.83 94.39 o 18 2 1 310.45 275.86 24.31 o 20 2 1 2798.55 2687.37 80.74 o 22 2 1 2294.58 2134.11 74.53 o 24 2 1 584.67 567.83 40.35 o 26 2 1 2461.37 2550.86 101.32 o 28 2 1 69.20 106.86 19.90 o 30 2 1 420.40 392.42 37.45 o 32 2 1 667.37 623.01 55.67 o 34 2 1 244.98 231.67 33.72 o -31 3 1 3.60 -1.25 17.01 o -29 3 1 6.34 6.46 12.21 o -27 3 1 4.85 17.83 12.72 o -25 3 1 17.61 41.16 16.10 o -23 3 1 746.34 752.44 48.67 o -21 3 1 3620.26 3361.03 118.88 o -19 3 1 1106.32 1090.71 54.35 o -17 3 1 1059.41 1119.78 49.76 o -15 3 1 1114.47 1097.18 47.47 o -13 3 1 52.82 46.54 10.09 o -11 3 1 696.73 697.77 37.86 o -9 3 1 538.32 510.76 31.83 o -7 3 1 814.96 823.95 37.36 o -5 3 1 1325.63 1340.79 50.16 o -3 3 1 40.87 21.03 6.30 o -1 3 1 841.91 830.45 34.57 o 1 3 1 2477.66 2505.69 92.77 o 3 3 1 112.15 110.79 9.98 o 5 3 1 200.72 189.19 14.52 o 7 3 1 155.74 152.11 12.83 o 9 3 1 2194.71 2105.73 49.78 o 11 3 1 3771.55 3516.48 87.79 o 13 3 1 4554.41 4128.76 99.83 o 15 3 1 572.88 513.89 39.94 o 17 3 1 771.41 722.13 45.75 o 19 3 1 464.17 471.65 37.59 o 21 3 1 145.71 152.10 25.60 o 23 3 1 1764.21 1668.51 81.50 o 25 3 1 876.77 840.68 69.83 o 27 3 1 964.46 987.56 77.98 o 29 3 1 1687.13 1602.69 102.65 o 31 3 1 623.76 643.74 66.16 o -24 4 1 334.81 301.69 39.19 o -22 4 1 20.97 26.18 13.09 o -20 4 1 837.93 885.53 62.67 o -18 4 1 410.73 396.13 38.87 o -16 4 1 1113.67 1068.13 61.63 o -14 4 1 24.73 57.12 19.35 o -12 4 1 1997.52 1931.74 85.70 o -10 4 1 276.10 303.00 34.12 o -8 4 1 1.15 -10.47 7.38 o -6 4 1 3132.31 2947.29 95.53 o -4 4 1 355.10 364.45 31.22 o -2 4 1 102.29 132.30 17.93 o 0 4 1 52.34 43.05 12.61 o 2 4 1 569.71 579.53 39.98 o 4 4 1 2587.60 2501.19 87.52 o 6 4 1 54.20 63.90 18.95 o 8 4 1 2788.05 2720.40 113.66 o 10 4 1 301.28 296.22 33.99 o 12 4 1 837.62 900.57 59.32 o 14 4 1 654.11 620.93 48.98 o 16 4 1 1204.74 1165.19 65.29 o 18 4 1 664.52 625.03 48.68 o 20 4 1 90.48 106.51 22.16 o 22 4 1 267.76 313.55 40.93 o 24 4 1 122.37 150.70 31.57 o -13 5 1 59.72 31.80 25.66 o -11 5 1 791.26 826.68 58.73 o -9 5 1 522.33 510.27 46.46 o -7 5 1 1349.43 1414.16 84.77 o -5 5 1 164.15 149.23 26.49 o -3 5 1 456.44 560.34 47.97 o -1 5 1 3.40 -7.02 8.75 o 1 5 1 256.49 302.85 35.93 o 3 5 1 129.37 124.32 24.85 o 5 5 1 0.01 5.70 11.36 o 7 5 1 619.11 669.26 65.80 o 9 5 1 1.03 -6.16 14.45 o 11 5 1 993.11 987.68 70.54 o 13 5 1 114.70 101.45 20.07 o -38 0 2 708.54 819.25 109.45 o -36 0 2 78.82 50.93 33.80 o -34 0 2 6957.60 6880.64 267.56 o -32 0 2 93.17 112.54 30.37 o -30 0 2 61.08 63.03 22.33 o -28 0 2 1980.32 1959.29 105.86 o -26 0 2 467.75 477.93 34.60 o -24 0 2 2480.10 2539.03 135.86 o -22 0 2 15366.47 14846.03 209.92 o -20 0 2 8242.30 7826.00 131.14 o -18 0 2 2944.31 2660.06 66.93 o -16 0 2 181.68 181.50 12.29 o -14 0 2 6788.96 7016.96 173.12 o -12 0 2 31950.53 31953.28 691.71 o -10 0 2 62971.98 64073.97 1586.58 o -8 0 2 11795.24 11930.10 112.16 o -6 0 2 571.16 668.76 33.66 o -4 0 2 22169.29 24299.41 186.66 o -2 0 2 5082.92 5656.09 145.77 o 2 0 2 1891.50 1991.85 69.74 o 4 0 2 36.57 31.03 5.59 o 6 0 2 121.27 127.08 7.85 o 8 0 2 13435.89 12622.70 119.55 o 10 0 2 21495.41 20462.64 193.91 o 12 0 2 7767.68 8098.84 91.56 o 14 0 2 1714.40 1947.13 50.78 o 16 0 2 1713.19 1754.13 87.15 o 18 0 2 4601.12 4900.20 127.60 o 20 0 2 15681.83 14679.33 398.45 o 22 0 2 2920.97 2935.29 117.80 o 24 0 2 1106.21 1155.84 67.22 o 26 0 2 983.72 999.62 64.98 o 28 0 2 3949.12 3939.69 134.74 o 30 0 2 187.18 139.61 31.39 o 32 0 2 289.45 295.36 44.89 o 34 0 2 2136.41 2268.48 218.12 o 36 0 2 1149.86 1228.40 190.92 o 38 0 2 2229.12 2325.79 428.14 o -37 1 2 34.95 65.20 22.63 o -35 1 2 15.69 38.13 23.17 o -33 1 2 1969.82 1964.25 106.54 o -31 1 2 692.11 851.91 67.29 o -29 1 2 702.08 767.89 59.22 o -27 1 2 637.91 643.81 43.64 o -25 1 2 3226.15 3176.79 103.32 o -23 1 2 8803.29 8224.34 126.25 o -21 1 2 0.07 9.17 4.69 o -19 1 2 515.74 432.06 20.60 o -17 1 2 7922.39 7469.21 266.98 o -15 1 2 11179.12 10930.65 406.05 o -13 1 2 16.39 21.43 7.08 o -11 1 2 5877.53 6181.88 224.43 o -9 1 2 517.67 441.12 18.97 o -7 1 2 42456.51 45129.62 2819.83 o -5 1 2 2071.45 2259.79 83.02 o -3 1 2 2158.74 2173.41 82.67 o -1 1 2 14990.09 15742.83 784.59 o 1 1 2 52183.56 56145.73 2354.83 o 3 1 2 14662.99 15819.87 883.60 o 5 1 2 17914.79 19034.76 434.95 o 7 1 2 3.36 23.89 4.68 o 9 1 2 15368.11 15824.63 307.08 o 11 1 2 133.92 114.94 9.57 o 13 1 2 789.76 714.05 24.80 o 15 1 2 614.51 627.30 27.34 o 17 1 2 12058.42 11488.04 171.51 o 19 1 2 3507.18 3430.01 72.16 o 21 1 2 620.65 555.78 28.61 o 23 1 2 398.94 416.17 30.65 o 25 1 2 5071.53 4874.46 121.20 o 27 1 2 1102.76 1045.56 53.51 o 29 1 2 1.61 15.29 10.10 o 31 1 2 133.88 138.02 23.85 o 33 1 2 173.92 203.52 29.84 o 35 1 2 1126.09 1278.95 90.71 o 37 1 2 76.05 162.36 54.44 o -36 2 2 833.97 834.98 68.82 o -34 2 2 23.34 62.81 20.17 o -32 2 2 460.26 490.50 47.60 o -30 2 2 469.95 467.57 44.76 o -28 2 2 2142.29 1853.03 86.64 o -26 2 2 2046.57 2025.35 86.45 o -24 2 2 1037.22 1034.93 58.74 o -22 2 2 331.34 334.89 26.77 o -20 2 2 4025.20 3974.40 118.51 o -18 2 2 4118.56 3775.05 111.16 o -16 2 2 1065.47 1015.81 44.57 o -14 2 2 6386.85 6183.62 116.16 o -12 2 2 9287.55 9909.98 332.30 o -10 2 2 5902.04 6091.36 240.24 o -8 2 2 13943.69 14229.70 537.85 o -6 2 2 18023.28 18111.97 659.51 o -4 2 2 41.42 33.55 4.86 o -2 2 2 4822.12 4654.58 293.86 o 0 2 2 1482.02 1712.17 68.35 o 2 2 2 314.49 349.13 17.64 o 4 2 2 961.09 851.98 47.19 o 6 2 2 17353.81 17543.60 663.18 o 8 2 2 59.11 50.22 5.12 o 10 2 2 243.33 245.57 16.26 o 12 2 2 1696.99 1651.05 48.27 o 14 2 2 665.56 604.56 30.22 o 16 2 2 3122.61 2950.54 77.33 o 18 2 2 5559.73 5383.41 119.62 o 20 2 2 347.31 355.97 28.99 o 22 2 2 94.50 126.48 17.00 o 24 2 2 5663.67 5565.36 174.14 o 26 2 2 183.67 195.99 26.44 o 28 2 2 32.94 17.63 11.24 o 30 2 2 15.37 25.12 14.01 o 32 2 2 306.15 371.08 39.72 o 34 2 2 248.39 268.51 37.97 o -31 3 2 346.23 329.91 39.71 o -29 3 2 3151.64 2936.44 118.77 o -27 3 2 1074.77 1067.83 79.43 o -25 3 2 29.79 34.35 12.55 o -23 3 2 4.61 3.98 12.09 o -21 3 2 3564.23 3438.07 128.32 o -19 3 2 3260.37 3088.63 102.42 o -17 3 2 110.79 87.53 13.53 o -15 3 2 110.48 122.56 16.61 o -13 3 2 3131.29 3090.21 93.15 o -11 3 2 9947.12 9661.56 443.47 o -9 3 2 22.00 15.94 6.88 o -7 3 2 2051.57 2135.29 74.35 o -5 3 2 18.23 21.45 6.57 o -3 3 2 17492.30 17544.87 525.04 o -1 3 2 1618.57 1506.01 66.52 o 1 3 2 530.03 531.36 27.43 o 3 3 2 2949.87 2831.92 94.08 o 5 3 2 2725.95 2607.77 71.83 o 7 3 2 5645.31 5640.09 125.43 o 9 3 2 181.18 173.02 18.11 o 11 3 2 455.56 402.38 35.01 o 13 3 2 13620.57 12822.22 341.83 o 15 3 2 4240.73 4350.92 140.34 o 17 3 2 0.41 27.04 11.41 o 19 3 2 593.56 608.78 43.15 o 21 3 2 4205.57 4034.04 123.03 o 23 3 2 393.32 406.91 49.19 o 25 3 2 340.10 310.50 62.12 o 27 3 2 31.85 57.09 22.75 o 29 3 2 3884.17 4009.72 167.32 o 31 3 2 3296.64 3558.31 162.14 o -24 4 2 76.16 86.05 20.61 o -22 4 2 2332.30 2457.01 108.16 o -20 4 2 244.05 282.09 36.20 o -18 4 2 6.16 28.25 14.31 o -16 4 2 196.91 153.98 23.49 o -14 4 2 123.02 152.21 23.68 o -12 4 2 2342.76 2302.54 84.98 o -10 4 2 5293.15 5226.51 133.56 o -8 4 2 1624.15 1705.36 63.70 o -6 4 2 123.24 131.82 18.51 o -4 4 2 1160.67 1173.81 53.17 o -2 4 2 140.78 144.70 19.32 o 0 4 2 2511.13 2475.14 84.63 o 2 4 2 1988.47 1911.37 73.84 o 4 4 2 100.04 109.83 18.17 o 6 4 2 118.53 125.22 21.43 o 8 4 2 1996.77 1990.10 87.78 o 10 4 2 1.29 -6.91 11.83 o 12 4 2 9.66 -1.47 11.82 o 14 4 2 162.14 128.82 24.05 o 16 4 2 42.60 32.89 11.95 o 18 4 2 0.37 12.65 13.52 o 20 4 2 428.42 524.48 51.01 o 22 4 2 1332.84 1356.42 84.30 o 24 4 2 112.36 134.35 31.55 o -13 5 2 369.20 382.24 42.64 o -11 5 2 238.35 194.48 26.79 o -9 5 2 0.17 -19.39 9.88 o -7 5 2 2855.01 2906.34 120.70 o -5 5 2 239.23 220.20 32.18 o -3 5 2 55.38 29.88 18.69 o -1 5 2 13.66 9.70 13.90 o 1 5 2 1175.24 1244.42 115.22 o 3 5 2 234.41 249.58 40.03 o 5 5 2 1495.60 1443.96 95.79 o 7 5 2 940.70 982.56 69.46 o 9 5 2 271.31 280.52 38.75 o 11 5 2 263.52 285.97 36.67 o -37 1 3 192.50 171.09 44.79 o -35 1 3 670.22 822.63 71.11 o -33 1 3 119.49 162.34 29.62 o -31 1 3 812.35 891.14 69.56 o -29 1 3 143.12 184.90 31.74 o -27 1 3 8887.88 8053.93 158.61 o -25 1 3 55.96 67.92 21.05 o -23 1 3 1208.36 1162.97 38.22 o -21 1 3 0.90 20.97 6.99 o -19 1 3 2486.38 2499.07 56.26 o -17 1 3 2342.03 2246.08 75.83 o -15 1 3 131.46 120.97 12.92 o -13 1 3 17681.98 19032.62 331.84 o -11 1 3 183.01 122.95 9.58 o -9 1 3 20769.30 22337.83 709.04 o -7 1 3 64.00 76.16 6.56 o -5 1 3 4.07 8.41 3.72 o -3 1 3 16116.16 16014.55 814.27 o -1 1 3 5263.85 5779.87 272.15 o 1 1 3 100067.66 104265.98 4550.82 o 3 1 3 22.35 41.21 5.12 o 5 1 3 21332.95 22171.60 437.34 o 7 1 3 4442.21 4876.02 90.96 o 9 1 3 7457.75 7452.58 208.21 o 11 1 3 3242.51 3227.33 56.41 o 13 1 3 151.40 121.41 10.81 o 15 1 3 13604.45 13578.01 138.36 o 17 1 3 119.75 97.39 11.66 o 19 1 3 20126.77 20273.22 228.55 o 21 1 3 9.04 33.28 10.58 o 23 1 3 1160.74 1098.23 56.61 o 25 1 3 3530.95 3435.68 104.43 o 27 1 3 571.58 535.02 42.84 o 29 1 3 7439.18 8018.08 194.79 o 31 1 3 14.91 54.67 17.89 o 33 1 3 2588.41 2830.74 107.50 o 35 1 3 35.80 87.23 20.62 o -34 2 3 1335.31 1381.38 82.75 o -32 2 3 6.58 38.47 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