#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/79/2237940.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_2237940_Fobs loop_ _publ_author_name 'Kaur, Manpreet' 'Butcher, Ray J.' 'Jasinski, Jerry P.' 'Yathirajan, H. S.' 'Siddaraju, B. P.' _publ_section_title ; Methyl 2-{2-[(2-methylphenoxy)methyl]phenyl}-2-oxoacetate ; _journal_coeditor_code LH5601 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o671 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 108.514 _cell_angle_gamma 90.000 _cell_length_a 31.6697 _cell_length_b 7.5883 _cell_length_c 12.5915 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.7964 _[local]_cod_data_source_file lh5601Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy-511a in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 240.65 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries 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 2 0 0 3820.46 3679.10 25.09 o 4 0 0 6013.79 5504.02 44.08 o 6 0 0 7919.79 7286.63 62.56 o 8 0 0 450.76 333.06 15.98 o 10 0 0 10802.24 9891.61 97.22 o 12 0 0 715.43 748.66 29.92 o 14 0 0 3376.67 3419.99 70.23 o 16 0 0 2707.00 2749.83 68.23 o 18 0 0 4019.43 3965.07 88.72 o 20 0 0 116.17 107.82 15.70 o 22 0 0 933.84 875.43 47.48 o 24 0 0 126.32 158.22 10.18 o 26 0 0 178.36 166.20 11.97 o 28 0 0 2180.70 2134.44 44.06 o 30 0 0 832.04 830.64 25.98 o 32 0 0 1333.17 1396.82 31.06 o 34 0 0 373.36 406.56 14.60 o 1 1 0 96.15 104.77 3.94 o 3 1 0 2487.60 2399.81 34.13 o 5 1 0 26320.48 24418.88 395.29 o 7 1 0 3465.69 3447.33 27.82 o 9 1 0 6645.41 6678.89 56.09 o 11 1 0 4931.44 4641.52 51.91 o 13 1 0 1353.86 1384.26 30.97 o 15 1 0 325.46 349.92 17.10 o 17 1 0 835.49 800.97 27.71 o 19 1 0 4555.09 4627.81 89.40 o 21 1 0 323.10 330.72 20.20 o 23 1 0 16.75 19.19 3.09 o 25 1 0 252.53 239.44 9.42 o 27 1 0 603.37 607.30 16.70 o 29 1 0 0.10 4.95 3.35 o 31 1 0 415.81 438.64 15.21 o 33 1 0 147.64 154.70 8.28 o 35 1 0 125.85 114.50 7.54 o 0 2 0 57911.39 46902.50 162.07 o 2 2 0 10516.26 10224.44 94.87 o 4 2 0 2999.49 2875.63 31.79 o 6 2 0 10195.89 10039.35 60.33 o 8 2 0 1857.69 1832.79 82.80 o 10 2 0 228.19 242.14 11.10 o 12 2 0 975.12 1086.59 67.53 o 14 2 0 5208.76 5235.51 100.20 o 16 2 0 18.07 1.60 4.84 o 18 2 0 1512.03 1468.92 60.19 o 20 2 0 110.17 108.10 17.33 o 22 2 0 1817.74 1812.45 32.30 o 24 2 0 17.07 19.36 3.77 o 26 2 0 240.01 225.99 11.92 o 28 2 0 2486.57 2356.09 46.84 o 30 2 0 539.92 564.06 30.37 o 32 2 0 14.18 12.37 4.53 o 34 2 0 159.55 183.45 14.40 o 36 2 0 26.72 13.77 3.98 o 1 3 0 1175.06 1097.00 22.17 o 3 3 0 874.30 1016.89 22.73 o 5 3 0 575.02 809.73 15.17 o 7 3 0 1415.71 1611.03 74.38 o 9 3 0 16302.30 16758.71 614.41 o 11 3 0 25.79 16.18 4.34 o 13 3 0 2550.02 2562.24 122.14 o 15 3 0 359.34 344.95 29.95 o 17 3 0 837.09 811.89 47.05 o 19 3 0 641.90 579.22 18.88 o 21 3 0 174.62 147.22 10.40 o 23 3 0 276.30 255.36 15.60 o 25 3 0 1026.34 987.09 30.57 o 27 3 0 1420.68 1307.57 34.99 o 29 3 0 90.76 166.37 41.90 o 31 3 0 67.35 66.91 11.34 o 33 3 0 19.42 28.88 7.07 o 35 3 0 6.88 5.71 3.20 o 0 4 0 1356.98 1366.11 40.07 o 2 4 0 82.38 110.61 15.21 o 4 4 0 65.84 133.39 16.29 o 6 4 0 1221.53 1177.95 49.83 o 8 4 0 579.41 579.57 36.20 o 10 4 0 4835.83 5172.13 111.28 o 12 4 0 144.01 104.43 17.83 o 14 4 0 0.63 8.21 7.70 o 16 4 0 1506.69 1512.04 30.21 o 18 4 0 3.25 4.86 2.86 o 20 4 0 177.20 167.50 12.57 o 22 4 0 45.67 39.13 6.87 o 24 4 0 1084.44 1004.52 44.17 o 26 4 0 35.59 44.76 10.22 o 28 4 0 200.15 201.57 19.34 o 30 4 0 4.55 4.65 5.82 o 32 4 0 444.28 466.21 22.44 o 34 4 0 428.17 471.73 16.85 o 1 5 0 9.95 15.93 4.88 o 3 5 0 4.59 9.11 5.00 o 5 5 0 213.29 217.39 24.64 o 7 5 0 549.34 554.58 39.15 o 9 5 0 0.71 5.41 7.44 o 11 5 0 19.75 11.74 7.71 o 13 5 0 637.28 580.60 24.67 o 15 5 0 367.27 451.11 22.47 o 17 5 0 39.97 42.64 9.58 o 19 5 0 0.99 2.34 3.98 o 21 5 0 745.11 678.95 36.05 o 23 5 0 518.99 523.17 31.27 o 25 5 0 1752.17 1640.44 52.80 o 27 5 0 8.41 16.58 6.61 o 29 5 0 1564.63 1669.94 29.58 o 31 5 0 151.41 191.00 9.66 o 0 6 0 136.47 187.39 22.95 o 2 6 0 1149.51 1128.17 29.14 o 4 6 0 778.88 756.46 28.46 o 6 6 0 0.58 -5.42 10.54 o 8 6 0 1966.71 1916.55 28.96 o 10 6 0 1887.75 1872.44 54.58 o 12 6 0 357.91 297.88 14.89 o 14 6 0 302.64 286.93 25.11 o 16 6 0 0.02 5.41 6.98 o 18 6 0 128.56 114.41 11.76 o 20 6 0 73.33 43.31 6.95 o 22 6 0 563.09 560.15 19.84 o 24 6 0 23.22 18.80 5.16 o 26 6 0 71.49 95.54 6.94 o 28 6 0 457.43 458.95 19.34 o 1 7 0 822.21 809.71 27.26 o 3 7 0 68.47 56.25 8.46 o 5 7 0 319.22 266.61 22.81 o 7 7 0 1266.43 1185.76 45.80 o 9 7 0 2014.16 1925.36 65.43 o 11 7 0 90.70 106.54 13.30 o 13 7 0 11.81 12.52 6.42 o 15 7 0 1.51 -0.42 4.43 o 17 7 0 408.35 366.96 22.74 o 19 7 0 158.06 163.98 14.89 o 21 7 0 1.62 -2.56 3.83 o 23 7 0 9.02 10.29 3.85 o 0 8 0 47.28 44.76 9.58 o 2 8 0 9.37 12.15 4.76 o 4 8 0 62.94 58.81 7.81 o 6 8 0 67.29 73.24 8.35 o 8 8 0 337.60 338.33 22.72 o 10 8 0 3.22 4.58 5.16 o 12 8 0 148.53 134.80 13.53 o 14 8 0 5.65 6.14 5.63 o 16 8 0 29.16 44.67 7.48 o 18 8 0 78.32 115.41 9.74 o 1 9 0 265.72 286.95 11.98 o 3 9 0 3.13 4.52 4.22 o 5 9 0 32.72 56.51 7.81 o 7 9 0 5.39 5.30 3.91 o 9 9 0 95.32 101.36 8.87 o 11 9 0 128.17 166.25 10.21 o -37 1 1 26.22 26.51 4.80 o -35 1 1 31.89 33.65 7.29 o -33 1 1 46.39 49.49 5.69 o -31 1 1 833.36 832.75 18.01 o -29 1 1 3270.28 3348.92 46.89 o -27 1 1 300.96 292.30 11.19 o -25 1 1 938.74 909.71 17.85 o -23 1 1 507.32 523.27 22.83 o -21 1 1 1542.12 1727.47 54.27 o -19 1 1 20.18 34.54 5.38 o -17 1 1 2137.61 2053.09 34.36 o -15 1 1 2565.64 2743.24 43.97 o -13 1 1 256.99 318.26 11.48 o -11 1 1 369.19 411.52 11.82 o -9 1 1 686.62 578.67 12.50 o -7 1 1 12766.14 11857.80 49.29 o -5 1 1 9576.48 8991.18 51.43 o -3 1 1 1715.37 1740.63 16.68 o -1 1 1 8554.39 8704.23 72.86 o 1 1 1 6496.50 6466.97 70.93 o 3 1 1 17940.75 16377.37 96.48 o 5 1 1 10514.32 9441.64 59.59 o 7 1 1 36884.62 33136.43 308.94 o 9 1 1 10.19 9.46 7.04 o 11 1 1 0.32 19.71 4.60 o 13 1 1 3581.65 3495.61 68.96 o 15 1 1 1310.69 1376.50 35.87 o 17 1 1 7012.30 6750.65 85.50 o 19 1 1 1934.35 1916.29 48.25 o 21 1 1 862.62 770.01 32.31 o 23 1 1 791.16 862.21 19.95 o 25 1 1 378.29 371.73 14.85 o 27 1 1 1043.80 1011.57 28.53 o 29 1 1 0.17 1.15 3.22 o 31 1 1 1666.33 1753.40 38.82 o 33 1 1 1500.73 1587.59 24.00 o 35 1 1 311.32 301.45 10.63 o -36 2 1 2.23 8.12 4.15 o -34 2 1 80.69 89.68 11.47 o -32 2 1 371.73 369.64 17.16 o -30 2 1 512.23 516.32 21.67 o -28 2 1 771.46 752.72 26.71 o -26 2 1 1386.68 1382.56 47.61 o -24 2 1 148.90 138.51 8.27 o -22 2 1 3278.51 3300.15 50.64 o -20 2 1 265.75 254.02 26.08 o -18 2 1 259.32 195.66 21.41 o -16 2 1 786.03 776.18 41.95 o -14 2 1 10.59 13.21 3.93 o -12 2 1 3721.78 4092.45 178.46 o -10 2 1 29.60 31.91 4.66 o -8 2 1 113.97 87.11 6.99 o -6 2 1 3149.22 3180.52 47.29 o -4 2 1 221.94 190.21 5.38 o -2 2 1 5156.25 5209.11 32.70 o 0 2 1 14.86 14.15 5.81 o 2 2 1 9431.58 9061.37 65.73 o 4 2 1 6819.82 6405.80 54.08 o 6 2 1 1536.95 1441.86 40.78 o 8 2 1 13581.78 13068.50 271.08 o 10 2 1 4581.90 4545.31 85.58 o 12 2 1 6.39 8.31 6.16 o 14 2 1 559.19 562.97 34.46 o 16 2 1 311.20 278.62 26.39 o 18 2 1 224.07 178.56 22.02 o 20 2 1 0.08 2.36 4.28 o 22 2 1 1355.62 1308.50 24.55 o 24 2 1 67.80 64.51 6.54 o 26 2 1 2432.03 2247.64 45.57 o 28 2 1 46.81 44.31 5.62 o 30 2 1 103.33 121.94 8.31 o 32 2 1 494.93 531.53 14.57 o 34 2 1 116.76 115.82 9.85 o -35 3 1 818.75 940.36 28.74 o -33 3 1 55.09 46.52 8.89 o -31 3 1 399.26 377.08 25.64 o -29 3 1 743.77 731.23 37.34 o -27 3 1 47.95 40.49 7.19 o -25 3 1 950.33 842.11 28.21 o -23 3 1 1727.06 1685.40 34.24 o -21 3 1 68.08 71.73 7.14 o -19 3 1 0.90 2.66 3.29 o -17 3 1 543.16 543.78 38.23 o -15 3 1 58.70 58.47 12.50 o -13 3 1 2930.34 2702.15 76.46 o -11 3 1 160.80 258.54 29.83 o -9 3 1 30.03 50.56 10.59 o -7 3 1 23227.36 23274.98 194.51 o -5 3 1 3112.17 3479.50 65.54 o -3 3 1 1308.49 1514.63 72.02 o -1 3 1 18.05 18.53 5.33 o 1 3 1 338.33 392.62 15.18 o 3 3 1 1605.82 1417.25 46.62 o 5 3 1 2210.57 2347.58 61.83 o 7 3 1 120.71 84.30 8.02 o 9 3 1 83.30 111.64 18.20 o 11 3 1 1235.29 1354.06 35.16 o 13 3 1 2090.22 2329.56 93.53 o 15 3 1 3.18 -0.07 5.72 o 17 3 1 477.81 447.60 35.65 o 19 3 1 1.65 1.15 2.02 o 21 3 1 418.59 460.32 17.91 o 23 3 1 50.04 40.20 5.44 o 25 3 1 2.09 1.53 2.66 o 27 3 1 846.52 814.08 27.17 o 29 3 1 28.62 34.66 4.83 o 31 3 1 359.74 371.79 22.26 o 33 3 1 419.14 453.89 20.01 o -34 4 1 182.64 219.14 13.47 o -32 4 1 2275.59 2342.29 53.12 o -30 4 1 67.10 68.83 11.60 o -28 4 1 25.27 12.04 6.73 o -26 4 1 1267.67 1218.94 48.03 o -24 4 1 582.01 535.98 32.44 o -22 4 1 75.25 69.06 12.48 o -20 4 1 393.97 310.68 19.16 o -18 4 1 10.35 13.02 8.72 o -16 4 1 812.21 834.68 50.31 o -14 4 1 74.60 65.64 14.16 o -12 4 1 157.18 168.31 20.57 o -10 4 1 2569.60 2522.18 78.26 o -8 4 1 2870.91 3025.88 83.07 o -6 4 1 583.34 521.97 33.23 o -4 4 1 7765.60 8276.84 156.04 o -2 4 1 304.29 361.48 17.05 o 0 4 1 1487.37 1543.13 54.29 o 2 4 1 3236.42 3261.77 75.54 o 4 4 1 5308.11 5466.25 241.97 o 6 4 1 1362.53 1331.62 52.46 o 8 4 1 157.37 205.99 21.95 o 10 4 1 624.86 538.86 36.45 o 12 4 1 3657.33 3782.71 101.12 o 14 4 1 9.30 12.85 8.03 o 16 4 1 389.90 391.12 15.77 o 18 4 1 351.03 358.03 15.66 o 20 4 1 17.33 8.27 4.08 o 22 4 1 509.36 434.95 20.38 o 24 4 1 105.12 103.16 9.52 o 26 4 1 182.80 207.45 19.83 o 28 4 1 184.92 193.39 17.86 o 30 4 1 496.51 493.44 25.03 o 32 4 1 11.31 9.71 4.29 o -31 5 1 159.76 172.64 8.86 o -29 5 1 80.35 97.72 8.20 o -27 5 1 1698.78 1685.89 51.07 o -25 5 1 0.81 18.29 7.41 o -23 5 1 274.30 305.06 24.25 o -21 5 1 65.44 50.86 10.55 o -19 5 1 641.31 505.56 30.42 o -17 5 1 175.58 162.00 17.22 o -15 5 1 34.44 34.12 6.71 o -13 5 1 180.28 195.65 10.86 o -11 5 1 333.26 322.40 30.88 o -9 5 1 26.37 50.56 12.66 o -7 5 1 679.94 658.15 43.14 o -5 5 1 514.01 602.83 41.13 o -3 5 1 14.46 19.15 6.81 o -1 5 1 3.75 12.21 5.08 o 1 5 1 5.17 3.09 5.99 o 3 5 1 4.52 1.16 3.72 o 5 5 1 213.75 207.66 23.40 o 7 5 1 175.78 140.68 19.94 o 9 5 1 4045.68 4026.87 106.32 o 11 5 1 412.98 497.44 17.65 o 13 5 1 12.76 15.63 5.06 o 15 5 1 187.13 137.94 15.62 o 17 5 1 458.65 412.94 27.96 o 19 5 1 10.71 10.11 7.39 o 21 5 1 529.96 424.33 28.65 o 23 5 1 590.44 514.74 30.85 o 25 5 1 4.39 14.24 7.00 o 27 5 1 7.34 8.09 5.62 o 29 5 1 20.81 14.17 3.60 o 31 5 1 1136.52 1292.02 28.17 o -28 6 1 230.17 213.49 10.00 o -26 6 1 904.46 988.28 23.01 o -24 6 1 269.91 219.06 12.32 o -22 6 1 1.27 7.65 7.69 o -20 6 1 8.58 8.19 3.85 o -18 6 1 197.89 162.17 13.11 o -16 6 1 360.76 299.14 15.80 o -14 6 1 307.47 303.56 15.93 o -12 6 1 112.57 81.14 6.97 o -10 6 1 179.47 169.69 15.32 o -8 6 1 587.30 640.47 20.30 o -6 6 1 116.21 105.84 8.43 o -4 6 1 2496.43 2447.06 38.63 o -2 6 1 4356.34 4286.73 50.59 o 0 6 1 27.50 25.29 7.49 o 2 6 1 2833.32 2840.56 32.35 o 4 6 1 4554.44 4532.28 44.09 o 6 6 1 815.65 837.41 23.32 o 8 6 1 698.40 696.22 21.40 o 10 6 1 22.10 17.73 4.82 o 12 6 1 6.17 15.87 7.09 o 14 6 1 110.80 67.35 11.83 o 16 6 1 131.51 112.59 14.95 o 18 6 1 81.20 65.13 7.59 o 20 6 1 148.33 142.72 13.96 o 22 6 1 7.99 11.52 3.86 o 24 6 1 12.40 9.79 5.42 o 26 6 1 4.64 8.33 5.11 o 28 6 1 89.95 77.32 7.68 o -23 7 1 413.33 445.01 12.92 o -21 7 1 105.06 99.65 7.33 o -19 7 1 512.61 577.88 18.26 o -17 7 1 234.77 217.07 11.98 o -15 7 1 164.28 186.08 11.53 o -13 7 1 82.82 106.46 12.58 o -11 7 1 30.24 38.13 8.50 o -9 7 1 415.58 374.51 23.33 o -7 7 1 239.07 259.43 14.90 o -5 7 1 127.14 132.59 10.88 o -3 7 1 17.64 19.22 4.61 o -1 7 1 3984.42 3763.32 57.99 o 1 7 1 2172.85 2094.46 43.38 o 3 7 1 6460.71 6139.47 120.32 o 5 7 1 1506.48 1510.29 77.50 o 7 7 1 804.24 774.50 25.48 o 9 7 1 1829.10 1840.40 39.02 o 11 7 1 166.12 116.99 14.28 o 13 7 1 3.91 -2.84 4.53 o 15 7 1 53.44 52.79 9.91 o 17 7 1 647.43 639.72 29.86 o 19 7 1 75.41 76.27 10.67 o 21 7 1 12.75 15.09 5.40 o 23 7 1 294.27 305.54 15.62 o -20 8 1 120.10 149.30 10.24 o -18 8 1 722.97 806.23 26.45 o -16 8 1 14.18 9.73 4.69 o -14 8 1 489.43 492.35 24.49 o -12 8 1 152.54 153.40 14.74 o -10 8 1 5.61 12.77 5.83 o -8 8 1 23.27 17.95 7.54 o -6 8 1 102.25 109.58 9.71 o -4 8 1 76.56 73.11 8.40 o -2 8 1 91.00 93.09 9.15 o 0 8 1 30.03 40.16 6.66 o 2 8 1 62.11 61.98 7.98 o 4 8 1 154.17 140.74 10.92 o 6 8 1 11.56 9.97 4.38 o 8 8 1 334.30 332.17 21.98 o 10 8 1 76.09 80.45 9.69 o 12 8 1 10.65 9.08 3.31 o 14 8 1 17.28 13.49 3.15 o 16 8 1 1255.42 1433.18 47.52 o 18 8 1 631.26 729.46 19.55 o -11 9 1 312.20 349.35 15.27 o -9 9 1 22.40 32.55 5.66 o -7 9 1 12.35 26.38 5.87 o -5 9 1 44.31 48.98 7.73 o -3 9 1 29.08 38.00 7.20 o -1 9 1 18.40 20.81 4.10 o 1 9 1 35.38 40.00 5.06 o 3 9 1 73.33 69.57 8.59 o 5 9 1 7.94 7.55 4.16 o 7 9 1 261.62 316.70 15.35 o 9 9 1 120.64 140.60 9.35 o -36 0 2 199.66 175.06 13.75 o -34 0 2 5.85 19.17 6.93 o -32 0 2 209.96 238.07 13.42 o -30 0 2 175.91 171.26 12.25 o -28 0 2 717.38 771.36 39.56 o -26 0 2 1112.03 1075.93 26.16 o -24 0 2 63.14 53.37 8.14 o -22 0 2 29.55 31.34 7.96 o -20 0 2 6078.47 6784.08 109.92 o -18 0 2 2698.24 3020.81 67.84 o -16 0 2 1991.63 1982.75 50.75 o -14 0 2 16948.43 17167.95 134.32 o -12 0 2 343.22 324.14 16.32 o -10 0 2 33703.69 31041.50 141.56 o -8 0 2 100.20 159.75 8.73 o -6 0 2 18301.26 17949.70 217.51 o -4 0 2 10248.20 9761.20 68.27 o -2 0 2 932.97 1019.73 15.26 o 0 0 2 127.69 210.35 6.91 o 2 0 2 15580.94 14417.92 61.75 o 6 0 2 48542.00 44910.84 203.62 o 8 0 2 15266.07 14573.51 129.67 o 10 0 2 565.04 551.37 28.03 o 12 0 2 2674.29 2550.55 65.22 o 14 0 2 11364.32 11124.68 147.37 o 16 0 2 122.72 164.81 19.49 o 18 0 2 31.08 21.78 9.34 o 20 0 2 1242.86 1243.50 59.39 o 22 0 2 501.33 501.92 23.32 o 24 0 2 13.98 6.93 6.03 o 26 0 2 1344.86 1204.32 46.65 o 28 0 2 58.35 56.91 11.31 o 30 0 2 57.55 41.74 9.86 o 32 0 2 2438.39 2570.32 57.43 o 34 0 2 1743.60 1782.84 39.62 o -37 1 2 10.34 4.33 3.61 o -35 1 2 8.61 7.23 5.14 o -33 1 2 917.98 947.10 21.28 o -31 1 2 8.26 14.02 4.14 o -29 1 2 1001.60 957.46 26.53 o -27 1 2 120.63 121.82 8.81 o -25 1 2 11.17 8.80 3.29 o -23 1 2 1302.30 1376.95 42.53 o -21 1 2 547.01 597.43 26.59 o -19 1 2 768.56 807.44 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