#------------------------------------------------------------------------------ #$Date: 2016-04-06 17:11:09 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181909 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/24/09/2240959.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_2240959 _cell_angle_alpha 90.000 _cell_angle_beta 93.957 _cell_angle_gamma 90.000 _cell_length_a 13.4748 _cell_length_b 8.3853 _cell_length_c 25.0214 _exptl_crystal_F_000 1424.00 _reflns_d_resolution_high 0.8134 _cod_data_source_file hg5448IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' vsn-02_a.res in I2/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 906.37 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y, -z' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' 'x, -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 4 0 0 821511.00 1030784.94 3112.25 o 6 0 0 345.10 824.71 117.52 o 8 0 0 123144.81 164358.52 1405.10 o 10 0 0 1660.81 1037.07 159.79 o 12 0 0 14274.97 16801.41 342.25 o 14 0 0 1589.36 1040.17 84.53 o 16 0 0 1514.03 1067.55 237.62 o 1 1 0 6926.30 8984.88 82.33 o 3 1 0 4975.51 5052.35 117.90 o 5 1 0 387.85 585.13 58.19 o 7 1 0 121.51 231.24 47.11 o 9 1 0 8.79 58.76 27.59 o 11 1 0 1948.35 2065.30 71.16 o 13 1 0 35.99 131.13 28.86 o 15 1 0 1605.98 1617.39 64.13 o 0 2 0 1943.30 1680.35 109.27 o 2 2 0 382.58 374.79 44.82 o 4 2 0 2585.97 2888.55 178.34 o 6 2 0 2817.71 2939.36 135.10 o 8 2 0 837.22 1181.40 165.97 o 10 2 0 2407.66 3093.02 104.17 o 12 2 0 128.82 167.79 24.24 o 14 2 0 1138.57 1513.31 66.57 o 16 2 0 5.24 9.28 20.62 o 1 3 0 28443.90 28870.48 384.49 o 3 3 0 22505.92 24185.67 521.63 o 5 3 0 10880.72 12954.14 447.41 o 7 3 0 6240.38 6387.38 374.21 o 9 3 0 1235.10 904.50 41.50 o 11 3 0 329.44 598.56 70.62 o 13 3 0 55.54 8.29 17.83 o 15 3 0 24.76 1.03 15.46 o 0 4 0 37506.48 40090.21 763.89 o 2 4 0 415.90 601.01 105.15 o 4 4 0 21554.29 20637.35 569.05 o 6 4 0 1180.38 1384.48 173.19 o 8 4 0 4225.23 3763.45 98.16 o 10 4 0 980.46 721.05 58.65 o 12 4 0 348.50 259.78 52.58 o 14 4 0 415.50 242.17 26.85 o 1 5 0 1914.71 1041.00 101.45 o 3 5 0 6584.58 5380.34 236.69 o 5 5 0 58.98 66.55 30.10 o 7 5 0 5270.83 6375.00 130.24 o 9 5 0 339.70 277.32 31.25 o 11 5 0 2557.79 3539.04 169.07 o 13 5 0 30.15 61.62 18.91 o 0 6 0 89.21 158.76 72.16 o 2 6 0 542.25 355.60 69.54 o 4 6 0 105.65 115.06 23.76 o 6 6 0 1645.97 1689.72 66.92 o 8 6 0 963.66 1061.45 56.29 o 10 6 0 592.36 1098.30 82.47 o 12 6 0 788.03 919.55 73.19 o 1 7 0 72.14 118.81 42.78 o 3 7 0 438.02 455.35 43.72 o 5 7 0 1885.14 2005.59 85.41 o 7 7 0 533.03 422.45 37.00 o 9 7 0 2692.90 3562.16 90.06 o 11 7 0 196.65 169.48 27.83 o 0 8 0 303.61 174.22 43.30 o 2 8 0 40.20 67.70 23.45 o 4 8 0 223.41 240.48 34.57 o 6 8 0 239.95 171.78 28.00 o 8 8 0 60.63 191.13 26.94 o 1 9 0 1051.39 920.09 55.03 o 3 9 0 1363.64 1494.19 68.51 o 5 9 0 235.58 230.46 26.97 o 7 9 0 782.71 923.82 53.61 o 0 10 0 1141.81 1378.68 54.64 o 2 10 0 18.62 44.33 19.59 o 4 10 0 908.76 852.54 52.58 o -16 1 1 1098.39 765.57 48.45 o -14 1 1 62.25 2.58 36.60 o -12 1 1 3159.51 3939.94 119.17 o -10 1 1 20.44 216.88 23.64 o -8 1 1 5823.52 7644.77 228.33 o -6 1 1 1695.94 1688.95 105.90 o -4 1 1 5998.98 7900.38 505.14 o -2 1 1 8347.09 8546.61 102.98 o 0 1 1 665.88 949.23 45.36 o 2 1 1 9295.50 14691.15 152.51 o 4 1 1 1366.05 1165.22 69.06 o 6 1 1 2389.69 3595.25 153.49 o 8 1 1 1323.46 1119.88 101.53 o 10 1 1 174.57 31.83 13.59 o 12 1 1 198.82 266.50 27.93 o 14 1 1 17.02 46.80 17.53 o 16 1 1 11.63 24.06 13.92 o -15 2 1 269.62 310.18 30.24 o -13 2 1 393.96 94.11 19.80 o -11 2 1 847.57 1176.68 55.18 o -9 2 1 1434.44 1079.89 116.95 o -7 2 1 5666.56 5387.42 325.76 o -5 2 1 6342.65 8393.49 331.95 o -3 2 1 32099.91 31997.04 1378.81 o -1 2 1 18432.60 20575.54 790.69 o 1 2 1 47298.49 52532.67 1369.02 o 3 2 1 20953.89 20543.59 261.85 o 5 2 1 17553.96 21973.28 427.82 o 7 2 1 11069.07 12631.47 493.80 o 9 2 1 3076.67 2802.98 264.94 o 11 2 1 3057.15 4623.33 106.38 o 13 2 1 338.42 183.25 24.17 o 15 2 1 515.05 688.19 148.45 o -14 3 1 228.63 243.36 28.73 o -12 3 1 461.95 592.88 41.26 o -10 3 1 23.07 11.14 15.26 o -8 3 1 1316.43 1377.27 189.68 o -6 3 1 494.54 515.44 98.97 o -4 3 1 915.97 941.52 90.20 o -2 3 1 4919.53 5417.32 158.76 o 0 3 1 63.66 247.17 15.73 o 2 3 1 6218.89 5955.44 261.85 o 4 3 1 1159.75 1332.94 135.05 o 6 3 1 1364.27 1254.59 158.76 o 8 3 1 1765.11 1374.17 188.65 o 10 3 1 244.10 312.18 37.15 o 12 3 1 910.90 926.06 60.71 o 14 3 1 8.43 26.48 14.93 o -15 4 1 0.30 -11.34 14.43 o -13 4 1 603.79 403.90 39.28 o -11 4 1 731.18 1013.36 97.93 o -9 4 1 1237.99 1105.58 57.09 o -7 4 1 8742.49 8614.10 465.96 o -5 4 1 1506.93 1439.12 173.19 o -3 4 1 33784.71 31592.59 689.66 o -1 4 1 1089.83 1148.44 566.99 o 1 4 1 48894.22 47841.93 1945.29 o 3 4 1 784.08 798.94 122.68 o 5 4 1 20347.27 22344.50 646.37 o 7 4 1 103.88 201.02 79.38 o 9 4 1 2535.88 2713.10 108.23 o 11 4 1 46.89 16.49 31.96 o 13 4 1 52.80 25.71 18.49 o 15 4 1 101.71 16.49 12.37 o -14 5 1 154.65 294.68 24.75 o -12 5 1 1413.72 1180.37 92.78 o -10 5 1 517.35 815.73 60.84 o -8 5 1 3975.19 3497.58 97.93 o -6 5 1 2689.39 2156.62 235.04 o -4 5 1 9122.14 7519.09 293.80 o -2 5 1 7837.42 6962.62 382.46 o 0 5 1 13017.56 11274.33 326.93 o 2 5 1 7386.32 8481.12 415.45 o 4 5 1 7932.86 7110.58 277.81 o 6 5 1 1343.96 1303.04 184.53 o 8 5 1 988.40 797.41 49.26 o 10 5 1 1.72 65.18 23.68 o 12 5 1 72.20 174.22 45.36 o 14 5 1 145.09 366.36 26.85 o -13 6 1 1551.65 1477.60 52.75 o -11 6 1 11.58 44.33 31.96 o -9 6 1 2905.50 2805.90 86.81 o -7 6 1 73.52 166.57 24.97 o -5 6 1 2694.29 2855.38 82.87 o -3 6 1 67.68 149.01 28.82 o -1 6 1 982.51 832.96 144.32 o 1 6 1 2369.29 2822.57 260.81 o 3 6 1 721.68 665.40 76.17 o 5 6 1 4097.59 4201.56 121.36 o 7 6 1 1176.01 966.52 52.42 o 9 6 1 2232.01 1890.04 129.89 o 11 6 1 958.07 950.48 84.53 o 13 6 1 620.18 516.65 31.65 o -12 7 1 2742.36 2609.18 88.66 o -10 7 1 6.40 20.10 18.22 o -8 7 1 11374.40 12803.77 202.92 o -6 7 1 15.09 72.71 20.98 o -4 7 1 28922.05 28968.84 267.76 o -2 7 1 59.83 206.24 104.64 o 0 7 1 34585.05 34855.69 352.81 o 2 7 1 864.74 979.83 48.18 o 4 7 1 16529.62 16564.52 199.44 o 6 7 1 1159.88 1270.28 59.91 o 8 7 1 3268.26 4025.95 100.71 o 10 7 1 484.56 634.79 43.99 o 12 7 1 285.02 357.72 34.02 o -9 8 1 5.55 4.12 16.49 o -7 8 1 6318.92 6716.31 146.38 o -5 8 1 4.88 20.45 20.06 o -3 8 1 15068.02 15791.45 309.78 o -1 8 1 36.23 60.70 24.75 o 1 8 1 15731.76 16337.92 242.28 o 3 8 1 400.73 431.95 43.26 o 5 8 1 7294.48 7601.58 168.31 o 7 8 1 859.43 914.81 56.32 o 9 8 1 1556.23 1242.20 53.48 o -6 9 1 698.07 683.56 41.75 o -4 9 1 189.61 266.08 30.62 o -2 9 1 87.01 49.44 17.45 o 0 9 1 462.84 289.28 32.43 o 2 9 1 165.95 169.42 25.02 o 4 9 1 660.39 788.63 49.93 o 6 9 1 449.54 444.40 48.45 o -3 10 1 585.46 552.56 46.39 o -1 10 1 1909.61 1859.72 87.63 o 1 10 1 976.25 874.93 43.01 o 3 10 1 3225.97 3407.08 110.31 o -16 0 2 3876.12 2847.62 571.63 o -14 0 2 813.60 1417.47 100.00 o -12 0 2 12044.96 12171.69 290.71 o -10 0 2 5366.25 6664.69 385.55 o -8 0 2 33887.47 38476.98 600.96 o -6 0 2 15986.31 16591.27 524.21 o -4 0 2 59170.11 73716.41 2016.42 o -2 0 2 16954.18 17651.89 285.56 o 0 0 2 9996.52 11708.83 141.23 o 6 0 2 4121.79 6643.04 319.58 o 8 0 2 2313.00 3394.78 184.92 o 10 0 2 243.22 61.28 26.80 o 12 0 2 1225.72 1342.22 100.00 o 14 0 2 13.54 145.36 36.08 o 16 0 2 322.97 281.43 32.99 o -15 1 2 3276.29 3586.96 94.88 o -13 1 2 158.78 334.72 38.99 o -11 1 2 13919.21 14549.42 227.05 o -9 1 2 1082.30 1447.38 102.89 o -7 1 2 40912.89 45438.93 484.11 o -5 1 2 5130.63 5268.22 167.05 o -3 1 2 72641.50 81435.45 484.92 o -1 1 2 23173.14 24806.20 187.19 o 1 1 2 28503.26 39757.90 662.86 o 3 1 2 34795.71 50664.02 587.61 o 5 1 2 3070.17 4009.84 144.03 o 7 1 2 9369.72 13431.18 318.04 o 9 1 2 55.77 25.77 36.08 o 11 1 2 1315.33 1174.75 54.12 o 13 1 2 30.50 110.41 20.56 o 15 1 2 79.08 21.54 14.20 o -16 2 2 674.79 366.59 133.50 o -14 2 2 223.49 318.98 28.92 o -12 2 2 1760.86 1753.59 87.73 o -10 2 2 725.68 1043.12 60.49 o -8 2 2 6693.71 7853.51 456.68 o -6 2 2 4064.46 4533.85 272.15 o -4 2 2 25985.06 29835.58 799.97 o -2 2 2 14809.70 15292.32 188.31 o 0 2 2 57394.74 58840.32 394.53 o 2 2 2 8467.88 10395.47 268.03 o 4 2 2 29271.13 35353.45 429.88 o 6 2 2 720.81 1011.30 132.98 o 8 2 2 3939.75 4862.70 329.88 o 10 2 2 164.37 120.37 25.77 o 12 2 2 91.49 156.56 22.64 o 14 2 2 157.00 82.00 19.52 o 16 2 2 50.28 15.46 12.37 o -15 3 2 15.41 30.38 16.49 o -13 3 2 8.81 201.42 30.82 o -11 3 2 387.53 347.41 39.28 o -9 3 2 1.62 120.79 16.35 o -7 3 2 3919.84 3056.58 262.88 o -5 3 2 115.67 201.79 37.63 o -3 3 2 15618.63 15511.08 256.18 o -1 3 2 1250.15 1432.23 78.86 o 1 3 2 21293.09 21517.90 335.85 o 3 3 2 4261.57 3454.51 198.96 o 5 3 2 5095.48 5502.88 294.83 o 7 3 2 1942.12 1890.65 205.15 o 9 3 2 342.93 228.29 26.32 o 11 3 2 355.39 816.31 100.00 o 13 3 2 0.35 54.70 22.22 o 15 3 2 34.14 146.86 18.58 o -14 4 2 23.03 41.66 21.65 o -12 4 2 552.54 380.40 57.73 o -10 4 2 907.02 1046.44 68.81 o -8 4 2 1030.13 693.97 42.51 o -6 4 2 4735.87 3842.12 286.59 o -4 4 2 343.75 367.00 79.38 o -2 4 2 12053.78 11050.09 414.42 o 0 4 2 131.85 319.22 59.69 o 2 4 2 9834.67 11233.07 295.09 o 4 4 2 483.18 837.08 119.58 o 6 4 2 2230.35 2312.28 220.61 o 8 4 2 433.50 727.79 46.22 o 10 4 2 65.27 34.87 36.60 o 12 4 2 107.30 125.38 28.18 o 14 4 2 74.01 142.69 21.72 o -13 5 2 1.95 16.97 15.66 o -11 5 2 408.31 250.51 55.67 o -9 5 2 263.13 273.64 30.53 o -7 5 2 11.84 50.25 15.62 o -5 5 2 2480.47 2152.49 225.76 o -3 5 2 1023.30 850.91 127.31 o -1 5 2 7991.17 6783.24 376.27 o 1 5 2 2961.83 1890.82 136.29 o 3 5 2 7643.69 6700.33 261.96 o 5 5 2 3180.25 3087.64 203.08 o 7 5 2 2650.59 3025.44 89.93 o 9 5 2 1374.27 2033.63 94.00 o 11 5 2 264.59 468.02 67.01 o 13 5 2 270.94 338.82 30.92 o -12 6 2 297.66 514.41 54.64 o -10 6 2 37.74 178.34 46.39 o -8 6 2 874.42 797.47 47.72 o -6 6 2 192.06 261.93 26.91 o -4 6 2 12502.68 12642.76 219.67 o -2 6 2 528.48 411.92 88.14 o 0 6 2 29186.24 23543.62 995.32 o 2 6 2 1073.45 930.97 107.52 o 4 6 2 25528.82 24999.00 283.20 o 6 6 2 1288.12 1308.61 75.44 o 8 6 2 11807.92 12570.78 333.49 o 10 6 2 741.52 479.78 46.64 o 12 6 2 3748.84 4248.87 202.57 o -11 7 2 2048.27 2323.62 103.09 o -9 7 2 449.90 270.74 27.29 o -7 7 2 3726.93 4720.27 108.75 o -5 7 2 3201.82 3101.02 77.86 o -3 7 2 4965.37 4815.35 108.66 o -1 7 2 4234.06 4397.46 128.29 o 1 7 2 3677.08 3093.45 85.27 o 3 7 2 1306.09 1119.73 51.75 o 5 7 2 910.43 1001.02 63.63 o 7 7 2 96.14 107.18 21.54 o 9 7 2 46.56 168.26 22.83 o 11 7 2 5.45 32.99 22.68 o -10 8 2 658.82 789.66 55.67 o -8 8 2 1501.66 1246.83 60.17 o -6 8 2 3714.99 4380.68 124.09 o -4 8 2 627.02 688.11 43.87 o -2 8 2 6224.03 6000.37 148.57 o 0 8 2 25.65 250.35 73.19 o 2 8 2 2824.10 2613.53 103.60 o 4 8 2 178.23 271.79 35.35 o 6 8 2 174.66 167.95 27.24 o 8 8 2 2.47 44.03 16.49 o -7 9 2 534.85 719.56 58.76 o -5 9 2 609.83 576.27 59.79 o -3 9 2 3047.43 3386.15 101.29 o -1 9 2 1608.95 1690.67 72.51 o 1 9 2 4639.05 4682.02 164.94 o 3 9 2 2096.73 2316.55 85.25 o 5 9 2 2276.39 2520.08 82.71 o 7 9 2 976.18 1251.07 48.82 o -2 10 2 495.86 515.44 46.39 o 0 10 2 2753.93 3069.64 78.69 o 2 10 2 65.54 98.86 17.53 o -16 1 3 536.17 482.64 32.78 o -14 1 3 109.07 229.78 31.55 o -12 1 3 339.12 654.58 50.56 o -10 1 3 1457.73 1960.77 79.16 o -8 1 3 413.81 272.83 35.66 o -6 1 3 8588.43 8667.53 230.87 o -4 1 3 12573.61 14784.89 191.32 o -2 1 3 18732.13 18310.56 180.32 o 0 1 3 43843.96 44036.13 211.89 o 2 1 3 5977.21 8252.88 134.01 o 4 1 3 34220.79 39902.58 624.72 o 6 1 3 14.51 19.59 37.11 o 8 1 3 7548.76 8114.01 269.55 o 12 1 3 664.60 1053.79 51.78 o 14 1 3 231.24 507.02 33.30 o 16 1 3 54.66 60.82 16.49 o -15 2 3 4.61 30.02 13.27 o -13 2 3 35.99 10.31 17.12 o -11 2 3 900.52 745.77 44.57 o -9 2 3 4.56 111.82 47.94 o -7 2 3 14207.21 13542.54 436.58 o -5 2 3 10.52 50.48 18.25 o -3 2 3 55292.56 56467.42 453.95 o -1 2 3 273.75 438.29 34.30 o 1 2 3 67112.18 74551.39 5332.27 o 3 2 3 44.23 46.98 13.29 o 5 2 3 24034.24 26290.68 1458.71 o 7 2 3 160.97 113.40 46.39 o 9 2 3 2825.72 2259.71 242.26 o 11 2 3 391.73 132.90 20.93 o 13 2 3 95.51 23.28 16.42 o 15 2 3 198.76 94.41 17.45 o -14 3 3 81.97 114.43 30.93 o -12 3 3 850.63 898.77 49.70 o -10 3 3 674.46 802.13 46.78 o -8 3 3 4220.46 3513.82 206.66 o -6 3 3 1880.23 2034.53 122.84 o -4 3 3 10119.82 11408.25 245.15 o -2 3 3 1414.00 1570.04 98.97 o 0 3 3 7743.56 8397.74 154.83 o 2 3 3 32.76 51.26 34.53 o 4 3 3 2102.08 2276.20 177.31 o 6 3 3 875.27 774.20 125.77 o 8 3 3 45.63 22.68 30.93 o 10 3 3 1124.15 1007.66 65.17 o 12 3 3 144.67 238.39 35.52 o 14 3 3 621.68 654.46 48.97 o -15 4 3 181.51 209.27 27.83 o -13 4 3 921.30 1694.42 72.51 o -11 4 3 645.07 731.93 79.38 o -9 4 3 3543.97 4435.59 160.29 o -7 4 3 3356.49 3227.20 197.86 o -5 4 3 4501.37 3547.29 263.91 o -3 4 3 9529.28 8068.65 229.47 o -1 4 3 192.86 106.83 23.24 o 1 4 3 6427.84 5269.24 145.64 o 3 4 3 2918.96 2495.01 142.14 o 5 4 3 296.95 268.03 75.25 o 7 4 3 3704.24 3772.02 314.42 o 9 4 3 195.90 208.46 35.35 o 11 4 3 1634.20 2780.30 156.69 o 13 4 3 171.34 219.06 29.93 o -14 5 3 187.41 235.78 22.22 o -12 5 3 19.29 -8.25 25.77 o -10 5 3 1372.28 1613.22 82.36 o -8 5 3 338.28 203.39 25.82 o -6 5 3 4913.85 4413.76 386.58 o -4 5 3 3607.30 3184.77 246.90 o -2 5 3 6653.02 6102.86 361.84 o 0 5 3 8587.01 7175.96 275.25 o 2 5 3 1728.33 1692.72 186.59 o 4 5 3 3792.29 2801.17 174.58 o 6 5 3 34.96 50.14 19.80 o 8 5 3 110.95 115.02 22.91 o 10 5 3 7.61 54.06 25.76 o 12 5 3 175.93 121.97 24.51 o -13 6 3 40.54 33.91 9.64 o -11 6 3 44.54 -11.34 27.83 o -9 6 3 34.46 5.59 13.63 o -7 6 3 402.94 178.19 23.86 o -5 6 3 44.28 92.64 18.82 o -3 6 3 834.67 977.97 62.94 o -1 6 3 637.89 594.82 123.71 o 1 6 3 317.76 586.98 84.73 o 3 6 3 682.03 595.63 57.95 o 5 6 3 2.41 45.15 19.04 o 7 6 3 107.80 103.02 26.50 o 9 6 3 39.21 135.75 29.52 o 11 6 3 3.61 1.03 28.86 o 13 6 3 3.98 15.94 9.39 o -12 7 3 19.29 51.54 17.53 o -10 7 3 224.67 439.10 39.28 o -8 7 3 0.00 29.35 22.48 o -6 7 3 942.14 1151.02 53.96 o -4 7 3 13.09 37.21 16.41 o -2 7 3 1463.48 1271.89 55.81 o 0 7 3 221.51 134.25 21.82 o 2 7 3 796.34 737.21 43.28 o 4 7 3 481.70 536.63 37.65 o 6 7 3 54.55 94.77 21.02 o 8 7 3 267.82 546.21 38.80 o 10 7 3 22.68 81.44 28.86 o -9 8 3 83.19 163.91 32.99 o -7 8 3 5459.20 5236.75 269.58 o -5 8 3 44.90 64.74 22.30 o -3 8 3 7543.29 7666.90 195.87 o -1 8 3 3.74 151.59 44.33 o 1 8 3 5747.42 5719.76 143.55 o 3 8 3 116.52 159.04 49.48 o 5 8 3 2249.65 2113.36 88.46 o 7 8 3 270.81 282.27 31.68 o 9 8 3 408.17 261.45 24.27 o -6 9 3 125.01 207.21 39.17 o -4 9 3 1577.13 1718.49 104.12 o -2 9 3 922.35 852.72 53.57 o 0 9 3 1518.08 1415.77 66.29 o 2 9 3 1212.48 1041.91 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