#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2221215.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_2221215_Fobs loop_ _publ_author_name 'Gowda, B. Thimme' 'Tokar\N-(4-methylphenyl)benzamide ; _journal_coeditor_code TK2377 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o630 _journal_volume 65 _journal_year 2009 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.248 _cell_angle_gamma 90.000 _cell_length_a 13.3236 _cell_length_b 5.3591 _cell_length_c 17.3525 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8057 _[local]_cod_data_source_file tk2377Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' B34 in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 232.25 _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 4 0 0 268.65 253.48 2.71 o 6 0 0 113.01 105.06 2.35 o 8 0 0 517.66 537.50 4.47 o 10 0 0 987.07 1019.47 14.97 o 12 0 0 548.12 603.71 8.17 o 14 0 0 0.73 4.57 3.74 o 16 0 0 0.52 2.01 4.71 o 1 1 0 229.44 238.78 1.80 o 3 1 0 667.85 671.77 6.63 o 5 1 0 180.66 190.44 2.02 o 7 1 0 7.87 6.15 1.03 o 9 1 0 6.70 6.23 1.31 o 11 1 0 283.07 291.57 3.97 o 13 1 0 22.34 21.48 2.80 o 15 1 0 5.10 6.63 2.87 o 0 2 0 959.50 1077.65 4.49 o 2 2 0 55.56 53.21 1.04 o 4 2 0 46.34 43.10 1.21 o 6 2 0 123.79 138.76 1.79 o 8 2 0 44.11 43.96 1.57 o 10 2 0 0.06 -0.57 1.11 o 12 2 0 2.20 2.83 2.04 o 14 2 0 16.60 20.08 2.71 o 1 3 0 8.97 10.58 0.78 o 3 3 0 551.99 616.89 5.23 o 5 3 0 20.92 21.30 1.00 o 7 3 0 29.46 25.68 1.12 o 9 3 0 7.19 6.73 1.08 o 11 3 0 0.40 1.63 1.92 o 13 3 0 10.65 13.70 2.74 o 0 4 0 161.57 159.98 3.47 o 2 4 0 6.06 7.22 0.99 o 4 4 0 97.16 86.73 2.13 o 6 4 0 0.10 0.71 0.77 o 8 4 0 21.94 24.34 2.72 o 10 4 0 14.94 10.88 2.79 o 12 4 0 6.19 5.78 2.72 o 1 5 0 2.55 2.80 2.05 o 3 5 0 30.36 29.03 2.37 o 5 5 0 3.91 5.26 2.02 o 7 5 0 2.57 2.68 2.51 o 9 5 0 5.19 4.70 2.79 o 0 6 0 25.29 23.00 3.99 o 2 6 0 0.58 1.90 2.38 o 4 6 0 6.89 4.69 2.66 o 6 6 0 0.97 0.98 2.35 o -15 1 1 4.18 5.17 2.57 o -13 1 1 152.21 156.75 4.68 o -11 1 1 184.33 189.91 3.34 o -9 1 1 128.52 123.28 2.49 o -7 1 1 179.35 203.65 2.27 o -5 1 1 263.47 275.55 2.67 o -3 1 1 307.19 290.17 3.54 o -1 1 1 11373.73 10585.14 62.81 o 1 1 1 823.04 895.77 5.01 o 3 1 1 10.86 8.52 0.77 o 5 1 1 268.66 271.51 2.44 o 7 1 1 719.97 769.73 4.95 o 9 1 1 4.56 4.35 1.46 o 11 1 1 125.13 129.97 2.96 o 13 1 1 58.98 59.60 3.09 o 15 1 1 1.83 1.66 2.53 o -14 2 1 0.32 1.78 2.33 o -12 2 1 15.50 16.41 2.55 o -10 2 1 21.46 19.21 1.72 o -8 2 1 385.37 378.99 5.75 o -6 2 1 1.93 2.47 1.07 o -4 2 1 2.54 5.16 0.64 o -2 2 1 331.12 313.92 4.38 o 0 2 1 0.73 2.12 0.62 o 2 2 1 4208.08 4500.69 34.58 o 4 2 1 321.55 347.15 3.50 o 6 2 1 82.19 84.69 1.44 o 8 2 1 53.49 56.55 1.69 o 10 2 1 11.48 11.63 1.46 o 12 2 1 15.42 17.37 2.11 o 14 2 1 14.79 17.04 2.60 o -13 3 1 11.36 11.76 2.56 o -11 3 1 26.62 22.02 2.28 o -9 3 1 81.87 74.59 2.18 o -7 3 1 36.16 37.98 1.55 o -5 3 1 4.91 4.07 0.68 o -3 3 1 5.05 6.51 0.80 o -1 3 1 7.63 6.74 0.69 o 1 3 1 343.49 410.08 2.48 o 3 3 1 16.89 17.73 0.82 o 5 3 1 0.41 0.48 0.68 o 7 3 1 12.68 11.66 0.87 o 9 3 1 27.10 30.60 1.95 o 11 3 1 9.28 5.21 1.74 o 13 3 1 7.96 8.99 2.53 o -12 4 1 8.59 8.46 2.77 o -10 4 1 1.51 -0.82 2.69 o -8 4 1 27.46 25.61 2.77 o -6 4 1 6.33 6.90 1.04 o -4 4 1 50.15 52.45 1.84 o -2 4 1 55.50 53.71 1.49 o 0 4 1 32.09 28.93 1.47 o 2 4 1 111.23 119.03 2.26 o 4 4 1 23.57 20.52 1.50 o 6 4 1 18.34 18.10 1.29 o 8 4 1 7.50 8.86 2.50 o 10 4 1 12.49 13.54 2.81 o 12 4 1 0.02 0.70 2.55 o -9 5 1 7.89 7.65 2.73 o -7 5 1 43.97 45.38 3.41 o -5 5 1 47.92 47.54 2.59 o -3 5 1 23.39 21.28 2.17 o -1 5 1 219.23 225.49 4.32 o 1 5 1 7.70 7.58 1.67 o 3 5 1 171.58 188.98 3.79 o 5 5 1 8.04 7.74 2.17 o 7 5 1 24.07 24.45 2.95 o 9 5 1 0.09 3.44 2.77 o -6 6 1 0.38 1.07 2.39 o -4 6 1 2.60 0.26 2.52 o -2 6 1 0.26 1.61 2.29 o 0 6 1 0.16 -1.48 2.76 o 2 6 1 0.27 1.62 2.51 o 4 6 1 2.02 1.71 2.66 o 6 6 1 1.43 3.84 2.59 o -16 0 2 0.02 -2.14 3.92 o -14 0 2 35.26 37.92 4.20 o -12 0 2 0.28 2.05 3.04 o -10 0 2 54.04 56.71 2.06 o -8 0 2 572.99 580.38 7.01 o -6 0 2 228.19 238.07 3.04 o -4 0 2 1841.91 1948.04 6.45 o -2 0 2 8896.83 8355.63 89.68 o 2 0 2 172.28 221.91 2.34 o 4 0 2 1718.48 1780.96 5.89 o 6 0 2 5091.65 5746.69 44.01 o 8 0 2 31.21 34.45 2.35 o 10 0 2 0.03 4.49 2.12 o 12 0 2 32.74 33.08 2.71 o 14 0 2 5.42 2.61 2.73 o 16 0 2 3.62 4.62 3.59 o -15 1 2 5.76 4.47 2.65 o -13 1 2 40.71 36.80 3.21 o -11 1 2 2.20 3.31 1.56 o -9 1 2 83.49 90.33 2.08 o -7 1 2 238.34 236.47 2.40 o -5 1 2 2339.07 2463.13 9.27 o -3 1 2 124.22 120.82 2.00 o -1 1 2 3557.13 3354.60 21.95 o 1 1 2 2229.77 2239.45 10.31 o 3 1 2 1926.34 2014.84 13.48 o 5 1 2 1173.56 1346.25 5.43 o 7 1 2 302.77 377.09 3.91 o 9 1 2 17.66 19.24 1.26 o 11 1 2 191.12 193.94 3.45 o 13 1 2 0.11 -0.85 1.69 o 15 1 2 1.17 -0.67 2.71 o -14 2 2 5.52 4.47 2.81 o -12 2 2 0.13 -0.04 2.42 o -10 2 2 47.34 47.58 1.97 o -8 2 2 86.45 88.96 3.17 o -6 2 2 567.18 629.72 4.57 o -4 2 2 101.70 104.05 2.66 o -2 2 2 605.75 613.18 2.82 o 0 2 2 34.26 34.78 0.73 o 2 2 2 53.48 55.07 1.11 o 4 2 2 1258.26 1405.17 7.06 o 6 2 2 18.83 19.16 0.98 o 8 2 2 44.43 46.17 1.65 o 10 2 2 6.95 7.12 1.54 o 12 2 2 90.17 90.29 2.66 o 14 2 2 14.07 11.70 3.11 o -13 3 2 8.02 10.70 2.57 o -11 3 2 1.21 1.18 2.10 o -9 3 2 15.49 15.49 1.27 o -7 3 2 0.00 -0.09 1.44 o -5 3 2 6.22 5.26 0.84 o -3 3 2 145.14 148.22 2.03 o -1 3 2 20.05 16.81 0.77 o 1 3 2 627.08 706.34 3.76 o 3 3 2 46.78 54.30 1.19 o 5 3 2 31.33 32.07 1.31 o 7 3 2 6.83 7.82 1.40 o 9 3 2 148.33 143.26 3.16 o 11 3 2 2.01 0.83 1.75 o 13 3 2 3.89 1.66 2.51 o -12 4 2 2.95 1.73 2.59 o -10 4 2 46.10 41.32 2.79 o -8 4 2 14.15 14.45 1.96 o -6 4 2 0.03 -0.44 0.93 o -4 4 2 219.10 224.07 3.21 o -2 4 2 60.91 66.70 1.56 o 0 4 2 36.87 32.82 1.41 o 2 4 2 97.39 93.24 2.09 o 4 4 2 0.04 0.43 1.25 o 6 4 2 27.15 26.29 1.39 o 8 4 2 110.27 114.15 2.83 o 10 4 2 24.03 26.00 2.37 o 12 4 2 11.41 14.13 2.81 o -9 5 2 0.54 0.84 2.78 o -7 5 2 0.32 0.00 2.36 o -5 5 2 0.06 -0.16 2.05 o -3 5 2 8.79 7.63 1.91 o -1 5 2 2.67 4.46 1.66 o 1 5 2 26.40 25.60 1.95 o 3 5 2 2.20 1.29 1.84 o 5 5 2 1.79 1.21 1.76 o 7 5 2 1.66 -0.78 2.53 o 9 5 2 0.03 2.84 2.74 o -6 6 2 0.35 2.43 2.41 o -4 6 2 3.89 2.34 2.53 o -2 6 2 4.65 3.11 2.53 o 0 6 2 2.96 2.88 2.84 o 2 6 2 5.31 5.65 2.55 o 4 6 2 0.20 1.11 2.49 o 6 6 2 3.79 3.50 2.47 o -15 1 3 3.10 6.54 3.07 o -13 1 3 87.30 91.08 3.66 o -11 1 3 56.96 54.42 2.36 o -9 1 3 108.40 105.90 2.17 o -7 1 3 184.34 200.55 2.04 o -5 1 3 404.93 417.17 2.90 o -3 1 3 1807.12 1819.79 10.63 o -1 1 3 15099.10 13695.72 101.40 o 1 1 3 0.21 0.40 0.55 o 3 1 3 115.86 96.45 1.41 o 5 1 3 290.95 342.76 2.39 o 7 1 3 279.67 311.41 2.32 o 9 1 3 171.96 162.86 2.03 o 11 1 3 253.51 265.05 3.52 o 13 1 3 11.12 12.82 1.77 o 15 1 3 0.37 -2.24 2.74 o -14 2 3 9.44 12.29 3.11 o -12 2 3 9.10 8.41 2.63 o -10 2 3 18.88 19.27 1.47 o -8 2 3 7.09 7.41 1.36 o -6 2 3 55.11 76.82 1.73 o -4 2 3 934.51 926.82 6.39 o -2 2 3 747.71 818.06 5.17 o 0 2 3 36.42 38.33 0.75 o 2 2 3 71.45 82.44 1.48 o 4 2 3 36.11 38.14 1.29 o 6 2 3 280.35 287.72 5.76 o 8 2 3 319.16 302.48 2.54 o 10 2 3 313.80 325.53 3.02 o 12 2 3 39.92 36.84 1.88 o 14 2 3 0.25 -1.29 2.82 o -13 3 3 2.65 1.65 2.69 o -11 3 3 3.84 4.04 2.25 o -9 3 3 8.44 10.16 1.95 o -7 3 3 12.79 13.00 1.30 o -5 3 3 42.25 43.90 1.21 o -3 3 3 502.98 543.66 4.50 o -1 3 3 15.13 14.80 0.76 o 1 3 3 46.18 40.23 0.91 o 3 3 3 15.22 13.26 1.07 o 5 3 3 6.30 5.56 0.80 o 7 3 3 257.69 264.73 3.60 o 9 3 3 22.02 19.96 1.80 o 11 3 3 27.97 28.81 2.28 o 13 3 3 0.86 0.20 2.41 o -12 4 3 6.30 5.17 2.40 o -10 4 3 0.00 0.13 2.04 o -8 4 3 5.42 6.32 1.77 o -6 4 3 2.50 2.53 0.97 o -4 4 3 129.86 138.88 2.60 o -2 4 3 2.70 3.50 1.03 o 0 4 3 101.56 98.90 1.92 o 2 4 3 21.05 19.43 1.19 o 4 4 3 36.31 33.68 1.28 o 6 4 3 89.76 85.95 2.08 o 8 4 3 4.23 5.36 1.70 o 10 4 3 13.16 14.23 2.22 o 12 4 3 0.04 -1.22 2.62 o -9 5 3 5.63 4.91 2.70 o -7 5 3 8.85 8.06 2.31 o -5 5 3 88.28 83.59 3.02 o -3 5 3 2.86 4.87 1.51 o -1 5 3 215.42 228.43 3.77 o 1 5 3 22.15 20.12 1.84 o 3 5 3 81.91 85.00 2.97 o 5 5 3 29.17 29.95 2.31 o 7 5 3 1.07 2.07 2.85 o 9 5 3 5.35 5.05 2.35 o -6 6 3 0.68 0.45 2.47 o -4 6 3 1.24 2.41 2.46 o -2 6 3 3.87 3.01 2.59 o 0 6 3 5.19 6.19 2.58 o 2 6 3 0.07 0.27 2.68 o 4 6 3 3.70 5.51 2.43 o 6 6 3 0.63 1.09 2.54 o -16 0 4 0.25 0.33 3.91 o -14 0 4 247.25 277.44 7.79 o -12 0 4 560.48 619.12 9.60 o -10 0 4 23.28 21.63 1.59 o -8 0 4 32.86 33.14 2.04 o -6 0 4 28.09 27.53 1.66 o -4 0 4 602.75 564.90 3.58 o -2 0 4 53939.14 49157.15 872.37 o 0 0 4 1893.91 1832.75 17.83 o 2 0 4 522.03 503.14 3.20 o 4 0 4 104.26 79.60 1.46 o 6 0 4 2651.53 2777.33 21.21 o 8 0 4 208.14 229.25 4.09 o 10 0 4 108.80 91.67 2.26 o 12 0 4 25.55 22.09 1.84 o 14 0 4 0.06 -0.40 3.13 o 16 0 4 2.73 -2.46 3.89 o -15 1 4 1.20 -0.23 3.06 o -13 1 4 0.14 -0.75 2.21 o -11 1 4 4.06 4.31 1.53 o -9 1 4 0.04 0.25 1.19 o -7 1 4 133.72 148.88 1.83 o -5 1 4 313.61 299.24 2.31 o -3 1 4 2952.84 2830.56 12.93 o -1 1 4 12865.42 12463.40 135.82 o 1 1 4 295.63 286.47 3.04 o 3 1 4 99.53 79.34 0.98 o 7 1 4 34.58 35.43 0.89 o 9 1 4 879.78 917.78 6.47 o 11 1 4 152.65 144.09 2.57 o 13 1 4 25.53 24.02 2.43 o 15 1 4 0.00 0.27 2.57 o -14 2 4 0.91 1.22 2.66 o -12 2 4 1.44 2.05 2.42 o -10 2 4 6.20 4.64 1.89 o -8 2 4 3.12 3.86 1.26 o -6 2 4 7.89 6.26 0.67 o -4 2 4 200.45 204.10 1.98 o -2 2 4 1.40 0.73 0.62 o 0 2 4 241.18 256.87 1.64 o 2 2 4 461.00 475.02 5.61 o 4 2 4 190.40 206.99 2.32 o 8 2 4 22.20 17.68 0.97 o 10 2 4 75.79 77.61 1.71 o 12 2 4 40.80 43.39 2.19 o 14 2 4 3.11 2.11 2.93 o -13 3 4 0.01 0.51 2.77 o -11 3 4 1.33 1.42 2.48 o -9 3 4 34.83 32.52 2.05 o -7 3 4 2.08 0.95 1.11 o -5 3 4 39.59 45.95 1.14 o -3 3 4 0.00 0.42 0.67 o -1 3 4 2.17 1.92 0.56 o 1 3 4 509.69 541.89 4.04 o 3 3 4 133.51 138.94 2.71 o 5 3 4 41.08 41.94 1.46 o 7 3 4 57.88 61.66 2.21 o 9 3 4 3.99 6.16 1.85 o 11 3 4 2.38 3.83 1.93 o 13 3 4 3.22 2.94 2.45 o -12 4 4 3.80 4.52 2.42 o -10 4 4 6.98 5.96 2.24 o -8 4 4 0.06 1.08 1.53 o -6 4 4 94.71 91.45 1.77 o -4 4 4 48.90 40.99 1.29 o -2 4 4 153.22 141.28 1.93 o 0 4 4 16.58 13.70 1.23 o 2 4 4 3.80 3.81 0.95 o 4 4 4 2.47 2.55 1.02 o 6 4 4 17.49 19.76 1.87 o 8 4 4 13.78 12.89 1.91 o 10 4 4 8.49 7.15 2.13 o 12 4 4 14.78 15.17 2.91 o -9 5 4 0.33 1.24 2.68 o -7 5 4 0.12 -2.07 2.07 o -5 5 4 7.04 6.13 1.90 o -3 5 4 2.49 3.48 2.19 o -1 5 4 1.07 0.36 1.53 o 1 5 4 9.26 9.77 1.58 o 3 5 4 1.27 3.17 1.75 o 5 5 4 0.61 0.99 1.95 o 7 5 4 0.73 0.04 2.94 o 9 5 4 0.08 -0.11 2.62 o -6 6 4 0.39 0.60 2.81 o -4 6 4 1.61 -0.47 2.38 o -2 6 4 11.07 11.40 2.83 o 0 6 4 0.70 0.06 3.06 o 2 6 4 15.19 12.85 2.77 o 4 6 4 0.46 0.75 2.89 o 6 6 4 0.11 -1.10 3.14 o -15 1 5 24.97 29.17 3.62 o -13 1 5 34.97 36.56 2.89 o -11 1 5 7.45 8.21 1.60 o -9 1 5 14.07 15.33 1.33 o -7 1 5 113.68 130.07 1.82 o -5 1 5 364.20 375.93 2.72 o -3 1 5 1649.04 1512.68 5.98 o -1 1 5 162.63 148.28 1.63 o 1 1 5 357.37 337.26 2.52 o 3 1 5 97.73 106.05 1.03 o 5 1 5 1238.22 1322.24 8.20 o 7 1 5 21.96 15.12 1.17 o 9 1 5 154.96 146.40 2.59 o 11 1 5 160.70 150.02 2.58 o 13 1 5 0.00 -1.10 2.05 o 15 1 5 3.51 5.86 3.49 o -14 2 5 3.89 3.92 2.71 o -12 2 5 3.41 5.28 2.51 o -10 2 5 136.56 134.91 3.64 o -8 2 5 8.24 6.20 1.25 o -6 2 5 7.14 7.99 0.67 o -4 2 5 171.10 179.31 1.87 o -2 2 5 5.25 4.64 0.62 o 0 2 5 1911.67 1948.73 7.30 o 2 2 5 172.54 180.64 2.21 o 4 2 5 130.75 134.39 1.70 o 6 2 5 0.34 0.25 1.13 o 8 2 5 87.66 80.71 1.89 o 10 2 5 0.09 1.15 1.19 o 12 2 5 0.11 -0.59 1.52 o 14 2 5 3.98 2.78 3.22 o -13 3 5 3.79 3.51 2.44 o -11 3 5 13.59 12.18 2.36 o -9 3 5 32.91 32.05 1.89 o -7 3 5 4.67 3.18 0.90 o -5 3 5 4.28 3.43 0.99 o -3 3 5 69.32 65.71 1.21 o -1 3 5 32.12 33.72 0.87 o 1 3 5 122.11 122.53 1.60 o 3 3 5 15.00 15.47 1.19 o 5 3 5 14.77 11.80 1.35 o 7 3 5 105.48 112.37 3.14 o 9 3 5 19.78 17.74 2.07 o 11 3 5 12.76 14.35 2.11 o 13 3 5 2.84 0.87 3.05 o -12 4 5 0.24 -0.98 2.33 o -10 4 5 0.00 -0.38 1.94 o -8 4 5 8.45 8.83 1.67 o -6 4 5 28.92 32.15 1.86 o -4 4 5 11.14 10.58 1.13 o -2 4 5 24.22 26.20 1.45 o 0 4 5 45.25 42.55 1.14 o 2 4 5 82.68 79.03 1.73 o 4 4 5 7.76 6.13 1.04 o 6 4 5 35.81 34.37 2.19 o 8 4 5 1.99 1.16 1.85 o 10 4 5 1.31 1.64 2.31 o 12 4 5 10.12 11.25 3.60 o -9 5 5 24.21 29.22 3.28 o -7 5 5 5.26 5.42 2.13 o -5 5 5 28.74 30.55 2.33 o -3 5 5 82.76 83.21 3.37 o -1 5 5 17.85 20.71 1.62 o 1 5 5 125.01 141.03 2.90 o 3 5 5 2.93 1.84 1.75 o 5 5 5 40.72 41.59 2.54 o 7 5 5 0.48 0.02 2.76 o 9 5 5 3.22 6.11 2.48 o -6 6 5 2.34 0.73 3.36 o -4 6 5 0.81 -0.89 2.81 o -2 6 5 0.48 -0.37 3.64 o 0 6 5 0.14 1.71 5.29 o 2 6 5 3.95 3.47 3.08 o 4 6 5 1.75 3.21 3.59 o -16 0 6 2.27 3.45 3.95 o -14 0 6 0.40 3.11 3.63 o -12 0 6 34.64 29.77 3.75 o -10 0 6 49.81 46.92 2.85 o -8 0 6 26.21 28.79 1.84 o -6 0 6 2248.82 2309.03 8.09 o -4 0 6 834.61 805.69 10.95 o -2 0 6 1263.60 1162.08 10.47 o 0 0 6 1096.39 1090.54 4.86 o 2 0 6 951.76 975.60 9.44 o 4 0 6 7846.12 8787.11 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