#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:25:44 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181043 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/23/2212364.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_2212364_Fobs loop_ _publ_author_name 'Yathirajan, H. S.' 'Narayana, B.' 'Ashalatha, B. V.' 'Sarojini, B. K.' 'Bolte, Michael' _publ_section_title ; 5-Bromopyrimidin-2(1H)-one ; _journal_coeditor_code SG2118 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o923 _journal_page_last o924 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.461 _cell_angle_gamma 90.000 _cell_length_a 3.9481 _cell_length_b 17.3830 _cell_length_c 7.7968 _exptl_crystal_F_000 336.00 _reflns_d_resolution_high 0.8222 _cod_data_source_file sg2118Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' yat61 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.60 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 7932.18 8212.75 183.90 o 4 0 0 535.28 581.00 21.08 o 1 1 0 161.70 245.09 20.61 o 2 1 0 921.53 1037.91 41.35 o 3 1 0 933.10 918.54 31.70 o 4 1 0 21.05 14.35 10.93 o 1 2 0 356.79 398.64 16.75 o 2 2 0 5182.02 5245.41 85.23 o 3 2 0 24.69 27.36 14.03 o 4 2 0 552.92 563.51 29.48 o 1 3 0 446.19 442.15 24.46 o 2 3 0 5.49 13.51 11.90 o 3 3 0 254.24 259.02 15.46 o 4 3 0 55.53 71.45 11.62 o 0 4 0 9141.05 8974.82 621.63 o 1 4 0 1926.19 1785.53 71.94 o 2 4 0 4031.40 4015.95 66.54 o 3 4 0 481.08 477.25 44.01 o 4 4 0 368.54 408.48 16.56 o 1 5 0 567.17 547.65 16.10 o 2 5 0 213.34 211.16 17.65 o 3 5 0 923.74 903.63 25.79 o 4 5 0 248.18 234.72 24.72 o 0 6 0 6053.69 6336.82 394.59 o 1 6 0 4360.81 4363.81 251.37 o 2 6 0 1585.07 1579.53 33.07 o 3 6 0 412.12 373.69 18.77 o 4 6 0 220.95 224.74 24.43 o 1 7 0 384.40 457.79 20.69 o 2 7 0 315.42 293.91 17.88 o 3 7 0 326.98 304.89 16.18 o 4 7 0 96.81 115.05 12.76 o 0 8 0 3293.24 3309.70 139.47 o 1 8 0 7649.99 7991.84 193.33 o 2 8 0 2012.03 1842.92 132.51 o 3 8 0 1032.02 942.58 55.27 o 4 8 0 64.60 89.20 19.64 o 1 9 0 36.85 55.84 8.91 o 2 9 0 133.58 115.34 11.72 o 3 9 0 126.26 111.39 14.52 o 4 9 0 152.97 135.92 15.64 o 0 10 0 2740.03 2847.68 95.67 o 1 10 0 2056.08 1965.13 62.94 o 2 10 0 416.76 407.50 17.34 o 3 10 0 1166.52 1104.76 25.33 o 4 10 0 135.34 119.37 10.22 o 1 11 0 80.26 100.50 9.54 o 2 11 0 358.49 343.74 14.82 o 3 11 0 28.95 33.76 12.88 o 0 12 0 76.96 78.79 11.96 o 1 12 0 4862.78 4841.11 167.80 o 2 12 0 150.00 164.19 9.55 o 3 12 0 867.71 823.09 40.64 o 1 13 0 34.77 39.88 7.28 o 2 13 0 645.72 672.71 22.36 o 3 13 0 0.18 4.54 12.32 o 0 14 0 3.83 24.32 9.29 o 1 14 0 2683.94 2646.14 90.47 o 2 14 0 37.58 38.75 7.07 o 3 14 0 365.85 379.33 14.87 o 1 15 0 36.27 35.34 7.25 o 2 15 0 17.02 17.73 7.84 o 3 15 0 18.56 24.15 8.45 o 0 16 0 10.71 19.24 7.89 o 1 16 0 1144.62 1186.63 52.30 o 2 16 0 261.34 249.86 12.99 o 3 16 0 404.81 416.45 12.86 o 1 17 0 3.03 11.56 6.79 o 2 17 0 307.54 300.87 15.54 o 0 18 0 778.55 667.65 14.28 o 1 18 0 1491.30 1405.60 40.26 o 2 18 0 160.04 158.78 8.53 o 1 19 0 19.34 19.76 6.21 o 2 19 0 53.77 56.84 7.60 o 0 20 0 353.40 339.08 17.83 o 1 20 0 558.33 545.17 30.39 o -3 0 1 1462.24 1549.42 50.74 o -1 0 1 23813.77 26042.06 596.84 o 1 0 1 50893.34 53030.52 1074.54 o 3 0 1 1890.32 1858.16 34.32 o -4 1 1 673.56 704.64 45.02 o -3 1 1 55.93 56.76 14.74 o -2 1 1 2145.97 2343.27 50.97 o -1 1 1 1292.99 1563.89 42.17 o 1 1 1 2456.98 2273.21 81.76 o 2 1 1 166.09 178.39 27.95 o 3 1 1 279.48 286.95 17.66 o 4 1 1 283.07 306.39 10.94 o -4 2 1 0.65 -7.23 10.04 o -3 2 1 2458.09 2626.41 79.97 o -2 2 1 311.05 349.14 15.98 o -1 2 1 8321.36 9336.66 223.05 o 0 2 1 259.90 365.24 19.89 o 1 2 1 2998.10 2578.27 259.07 o 2 2 1 61.05 90.31 17.71 o 3 2 1 2092.52 2201.99 115.98 o 4 2 1 2.29 20.56 10.80 o -4 3 1 290.36 333.11 15.31 o -3 3 1 123.74 126.45 13.70 o -2 3 1 46.41 46.22 9.47 o -1 3 1 2.92 20.55 8.37 o 0 3 1 28.14 83.55 6.33 o 1 3 1 130.67 132.58 10.74 o 2 3 1 750.90 698.24 22.69 o 3 3 1 22.08 27.85 14.72 o 4 3 1 196.36 199.92 13.84 o -4 4 1 187.62 183.64 14.52 o -3 4 1 1599.14 1690.23 41.58 o -2 4 1 723.17 698.14 35.17 o -1 4 1 9420.15 10477.57 334.97 o 0 4 1 1787.09 1616.71 23.99 o 1 4 1 6017.68 5396.48 133.60 o 2 4 1 1015.57 920.03 24.93 o 3 4 1 1110.00 1134.06 51.74 o 4 4 1 133.39 130.23 13.60 o -4 5 1 394.74 451.61 16.52 o -3 5 1 550.87 617.67 32.01 o -2 5 1 2351.75 2412.40 73.62 o -1 5 1 95.07 110.73 9.72 o 0 5 1 129.27 134.73 6.37 o 1 5 1 15.96 34.15 8.83 o 2 5 1 463.29 447.62 23.57 o 3 5 1 168.10 164.63 15.39 o 4 5 1 277.54 295.30 19.16 o -4 6 1 61.42 68.60 13.22 o -3 6 1 614.68 645.23 31.10 o -2 6 1 1294.53 1244.58 38.44 o -1 6 1 3458.96 3698.84 128.30 o 0 6 1 5427.91 5453.67 106.49 o 1 6 1 4147.38 3761.07 190.49 o 2 6 1 1940.22 1591.98 200.15 o 3 6 1 573.72 581.23 21.56 o 4 6 1 105.63 105.10 13.91 o -4 7 1 323.35 304.57 20.14 o -3 7 1 232.66 233.25 19.57 o -2 7 1 332.28 353.24 14.43 o -1 7 1 599.68 634.61 27.99 o 0 7 1 63.28 76.55 6.42 o 1 7 1 80.61 77.47 11.82 o 2 7 1 408.19 381.07 27.72 o 3 7 1 77.77 73.73 12.65 o 4 7 1 162.18 161.12 20.62 o -4 8 1 411.12 414.51 31.47 o -3 8 1 344.87 327.70 28.01 o -2 8 1 2669.40 2767.34 53.46 o -1 8 1 2836.08 2945.06 92.12 o 0 8 1 9808.09 10284.35 220.47 o 1 8 1 2541.93 2551.71 111.27 o 2 8 1 2965.01 2504.08 117.68 o 3 8 1 719.45 663.01 30.41 o 4 8 1 256.27 227.42 25.10 o -4 9 1 228.15 213.05 13.70 o -3 9 1 448.31 431.43 28.33 o -2 9 1 175.98 192.24 10.61 o -1 9 1 12.99 16.52 8.72 o 0 9 1 2.60 10.48 7.09 o 1 9 1 9.76 19.78 6.95 o 2 9 1 28.03 22.43 10.64 o 3 9 1 188.86 184.08 14.68 o 4 9 1 48.23 43.20 13.84 o -4 10 1 337.52 316.10 31.85 o -3 10 1 373.55 378.28 27.28 o -2 10 1 3023.53 3059.99 110.31 o -1 10 1 880.38 901.06 34.11 o 0 10 1 2258.46 2083.71 59.73 o 1 10 1 1868.15 1858.85 66.87 o 2 10 1 1482.57 1270.44 49.56 o 3 10 1 140.16 124.19 19.66 o -4 11 1 3.21 -0.37 11.06 o -3 11 1 118.29 116.59 10.57 o -2 11 1 62.29 72.11 8.18 o -1 11 1 329.87 333.60 9.52 o 0 11 1 24.96 37.38 7.54 o 1 11 1 97.79 125.42 9.94 o 2 11 1 176.36 173.53 11.64 o 3 11 1 242.16 231.70 15.34 o -3 12 1 33.85 37.32 7.52 o -2 12 1 2201.58 2289.16 69.38 o -1 12 1 510.12 510.09 15.55 o 0 12 1 5618.33 5706.49 94.76 o 1 12 1 61.35 56.73 7.05 o 2 12 1 2258.57 2210.27 113.75 o 3 12 1 31.80 23.27 12.87 o -3 13 1 1048.10 1032.24 51.18 o -2 13 1 0.17 -4.39 8.17 o -1 13 1 779.23 775.35 30.09 o 0 13 1 81.23 96.46 6.68 o 1 13 1 39.34 49.00 8.18 o 2 13 1 13.13 24.30 7.61 o 3 13 1 265.63 253.67 16.95 o -3 14 1 28.31 40.66 7.57 o -2 14 1 811.64 840.94 25.27 o -1 14 1 0.79 23.27 7.26 o 0 14 1 3231.21 3083.82 62.64 o 1 14 1 0.66 7.48 8.93 o 2 14 1 1368.40 1347.24 53.76 o 3 14 1 42.15 34.92 8.61 o -3 15 1 178.54 172.06 19.33 o -2 15 1 21.01 32.10 7.11 o -1 15 1 20.02 22.37 6.42 o 0 15 1 10.20 15.81 6.72 o 1 15 1 10.04 14.87 6.42 o 2 15 1 37.70 34.50 7.49 o 3 15 1 75.12 78.34 9.10 o -3 16 1 205.25 196.10 13.86 o -2 16 1 1124.81 1135.75 40.51 o -1 16 1 200.97 200.66 13.71 o 0 16 1 1235.72 1223.70 18.85 o 1 16 1 16.28 27.51 6.47 o 2 16 1 729.06 725.93 31.30 o -2 17 1 27.46 41.98 7.25 o -1 17 1 347.39 318.67 21.30 o 0 17 1 6.23 2.54 6.02 o 1 17 1 69.32 67.37 5.92 o 2 17 1 8.41 18.11 7.34 o -2 18 1 764.19 726.54 33.73 o -1 18 1 326.97 308.10 12.58 o 0 18 1 1818.67 1682.20 32.61 o 1 18 1 593.69 561.56 18.51 o 2 18 1 691.37 659.20 30.28 o -2 19 1 43.53 46.18 6.05 o -1 19 1 34.93 41.25 6.27 o 0 19 1 0.31 -5.12 5.12 o 1 19 1 1.70 5.57 6.30 o -1 20 1 333.96 351.55 11.93 o 0 20 1 613.44 582.63 12.42 o 1 20 1 273.12 277.23 20.02 o 0 21 1 2.00 4.94 17.67 o -4 0 2 426.27 473.67 26.38 o -2 0 2 2811.97 2982.86 84.37 o 0 0 2 26102.52 26258.37 2259.19 o 2 0 2 10207.92 10797.52 193.99 o 4 0 2 327.14 333.90 17.61 o -4 1 2 1.14 0.49 13.08 o -3 1 2 1658.67 1820.88 83.02 o -2 1 2 34.57 56.91 11.17 o -1 1 2 2574.21 2696.00 43.64 o 0 1 2 164.91 288.60 12.63 o 1 1 2 10.21 63.57 9.93 o 2 1 2 1522.74 1594.92 35.62 o 3 1 2 87.80 86.37 20.51 o 4 1 2 64.52 48.62 12.05 o -4 2 2 643.67 725.27 46.81 o -3 2 2 3.33 5.58 13.64 o -2 2 2 7051.70 7629.62 128.81 o -1 2 2 2023.52 2048.25 44.77 o 0 2 2 7782.95 7073.46 258.99 o 1 2 2 3.72 45.78 8.37 o 2 2 2 2718.48 2606.45 65.33 o 3 2 2 3.54 24.49 12.21 o 4 2 2 561.79 555.52 23.01 o -4 3 2 111.02 139.02 12.95 o -3 3 2 420.79 473.32 44.48 o -2 3 2 145.07 150.95 12.48 o -1 3 2 40.29 87.41 9.61 o 0 3 2 41.74 56.92 6.87 o 1 3 2 19.60 44.76 11.67 o 2 3 2 45.74 43.95 25.12 o 3 3 2 574.61 556.85 16.04 o 4 3 2 24.99 27.77 11.26 o -4 4 2 219.51 253.34 14.26 o -3 4 2 546.95 552.02 29.09 o -2 4 2 4236.50 4747.00 189.81 o -1 4 2 156.75 130.86 18.73 o 0 4 2 10258.25 9554.10 280.12 o 1 4 2 975.12 853.69 40.09 o 2 4 2 2287.72 2039.81 88.43 o 3 4 2 284.65 274.54 19.31 o 4 4 2 198.54 212.40 12.38 o -4 5 2 225.99 244.25 14.01 o -3 5 2 1205.21 1238.86 37.43 o -2 5 2 686.56 848.98 52.97 o -1 5 2 3045.32 3394.57 104.65 o 0 5 2 1.71 6.80 7.01 o 1 5 2 23.06 40.09 14.37 o 2 5 2 37.55 35.51 17.02 o 3 5 2 226.38 214.15 15.21 o 4 5 2 59.36 65.00 10.10 o -4 6 2 182.36 203.38 14.03 o -3 6 2 239.39 249.36 12.03 o -2 6 2 1237.74 1294.88 72.51 o -1 6 2 3116.48 3390.72 113.78 o 0 6 2 4407.92 4025.43 132.90 o 1 6 2 3093.40 2777.15 134.89 o 2 6 2 1626.36 1372.33 110.95 o 3 6 2 650.02 568.68 39.72 o 4 6 2 159.75 179.46 19.26 o -4 7 2 226.94 228.40 15.10 o -3 7 2 484.01 509.39 16.11 o -2 7 2 436.46 435.32 27.97 o -1 7 2 145.02 134.96 10.12 o 0 7 2 282.32 288.47 12.63 o 1 7 2 18.25 25.86 9.74 o 2 7 2 86.99 95.04 19.27 o 3 7 2 206.47 202.04 21.79 o 4 7 2 14.44 22.24 23.74 o -4 8 2 65.11 74.80 13.45 o -3 8 2 1149.57 1132.26 22.50 o -2 8 2 948.40 1058.50 19.86 o -1 8 2 4245.71 4659.30 105.20 o 0 8 2 2038.51 1975.82 31.54 o 1 8 2 5524.41 5004.31 309.17 o 2 8 2 1277.51 1107.38 52.86 o 3 8 2 758.79 729.92 32.13 o -4 9 2 210.93 204.06 15.32 o -3 9 2 493.90 510.75 16.12 o -2 9 2 728.72 773.90 15.05 o -1 9 2 124.83 148.68 9.39 o 0 9 2 5.50 20.97 8.37 o 1 9 2 33.18 33.77 9.69 o 2 9 2 43.89 43.60 11.14 o 3 9 2 3.35 23.83 14.27 o -4 10 2 174.25 137.48 16.87 o -3 10 2 1424.18 1426.87 44.91 o -2 10 2 638.36 685.06 13.98 o -1 10 2 4711.01 4954.06 135.87 o 0 10 2 1111.94 1103.48 22.24 o 1 10 2 2157.43 1957.11 78.09 o 2 10 2 708.02 597.06 16.61 o 3 10 2 657.48 621.23 38.01 o -4 11 2 238.40 234.66 11.93 o -3 11 2 2.64 8.51 16.77 o -2 11 2 74.81 90.14 9.76 o -1 11 2 65.00 87.60 7.88 o 0 11 2 191.55 199.50 9.90 o 1 11 2 183.24 192.82 9.31 o 2 11 2 163.63 138.71 11.30 o 3 11 2 96.35 80.36 11.96 o -3 12 2 319.95 306.03 10.18 o -2 12 2 303.18 340.66 9.88 o -1 12 2 3603.37 3688.96 109.43 o 0 12 2 844.27 853.36 19.68 o 1 12 2 3232.49 3295.79 141.40 o 2 12 2 32.26 36.35 8.21 o 3 12 2 659.25 600.33 31.02 o -3 13 2 0.77 -5.27 7.91 o -2 13 2 1853.50 1865.17 19.40 o -1 13 2 2.69 1.46 7.63 o 0 13 2 292.70 306.39 11.04 o 1 13 2 79.99 79.69 9.24 o 2 13 2 63.48 59.86 9.09 o 3 13 2 6.27 -1.39 8.13 o -3 14 2 566.25 551.52 21.53 o -2 14 2 0.49 18.01 8.71 o -1 14 2 1117.08 1162.51 40.72 o 0 14 2 96.03 111.74 8.83 o 1 14 2 2379.09 2367.00 101.82 o 2 14 2 0.22 -0.45 9.04 o 3 14 2 431.55 404.74 13.85 o -3 15 2 31.01 38.18 10.13 o -2 15 2 100.69 109.59 7.46 o -1 15 2 6.83 12.66 6.23 o 0 15 2 64.22 62.51 8.06 o 1 15 2 0.00 8.14 6.74 o 2 15 2 33.72 37.87 8.85 o -3 16 2 394.08 387.63 9.28 o -2 16 2 288.44 313.34 9.55 o -1 16 2 1826.04 1793.63 88.54 o 0 16 2 67.82 80.94 8.18 o 1 16 2 971.30 949.48 26.46 o 2 16 2 22.28 33.07 6.65 o -2 17 2 290.91 298.14 10.18 o -1 17 2 25.97 14.69 8.08 o 0 17 2 167.77 152.96 8.34 o 1 17 2 34.70 35.14 7.78 o 2 17 2 127.55 120.09 8.24 o -2 18 2 126.34 150.87 12.84 o -1 18 2 1211.64 1180.11 42.51 o 0 18 2 417.36 392.08 10.03 o 1 18 2 1197.55 1161.40 35.57 o 2 18 2 265.39 280.94 19.85 o -2 19 2 116.57 77.01 15.36 o -1 19 2 37.28 38.83 9.01 o 0 19 2 8.68 8.28 6.39 o 1 19 2 9.39 -0.54 6.73 o -1 20 2 502.37 495.31 28.87 o 0 20 2 317.95 273.16 8.86 o -3 0 3 1094.66 1111.59 37.25 o -1 0 3 4294.95 4236.25 412.73 o 1 0 3 10372.44 10183.79 178.23 o 3 0 3 1699.91 1828.75 47.68 o -4 1 3 487.98 496.64 18.37 o -3 1 3 12.33 14.22 10.19 o -2 1 3 2744.38 2862.14 81.80 o -1 1 3 10.26 57.92 9.61 o 0 1 3 766.18 744.38 18.94 o 1 1 3 19.91 44.58 11.23 o 2 1 3 60.02 70.15 15.15 o 3 1 3 428.15 444.23 26.44 o 4 1 3 25.50 26.86 10.24 o -4 2 3 5.77 6.94 12.57 o -3 2 3 2257.60 2207.72 78.20 o -2 2 3 55.61 54.21 10.89 o -1 2 3 10742.68 10311.08 555.09 o 0 2 3 2991.37 2641.31 37.78 o 1 2 3 4678.74 4302.30 109.09 o 2 2 3 12.18 26.33 17.28 o 3 2 3 1215.23 1212.19 65.97 o 4 2 3 1.06 2.84 11.64 o -4 3 3 970.96 1056.71 29.62 o -3 3 3 145.03 150.31 13.26 o -2 3 3 216.16 180.01 13.03 o -1 3 3 54.18 68.97 9.17 o 0 3 3 6.42 20.15 8.16 o 1 3 3 41.57 39.88 10.22 o 2 3 3 68.31 46.58 17.70 o 3 3 3 1.03 15.80 15.70 o 4 3 3 239.05 244.51 10.87 o -4 4 3 23.60 21.88 9.89 o -3 4 3 737.71 770.35 26.21 o -2 4 3 737.42 703.62 18.91 o -1 4 3 6464.29 6724.73 242.26 o 0 4 3 25.52 73.19 9.18 o 1 4 3 5155.28 4939.76 174.67 o 2 4 3 441.62 414.39 18.71 o 3 4 3 568.72 612.20 16.08 o 4 4 3 39.00 46.54 11.67 o -4 5 3 450.84 495.97 18.41 o -3 5 3 454.28 486.76 16.32 o -2 5 3 2410.46 2545.68 38.54 o -1 5 3 424.25 430.24 19.20 o 0 5 3 947.07 927.00 39.99 o 1 5 3 11.20 28.65 16.90 o 2 5 3 92.27 84.08 15.53 o 3 5 3 31.51 25.41 10.95 o -4 6 3 215.40 223.04 13.95 o -3 6 3 506.45 553.08 18.88 o -2 6 3 763.01 768.43 16.82 o -1 6 3 1849.54 1738.30 68.68 o 0 6 3 3760.83 3775.86 95.33 o 1 6 3 2654.35 2276.71 178.56 o 2 6 3 1126.01 1074.02 71.44 o 3 6 3 445.00 435.85 14.20 o -4 7 3 297.47 291.51 21.24 o -3 7 3 422.72 400.43 14.69 o -2 7 3 423.66 457.52 27.77 o -1 7 3 478.93 465.14 14.98 o 0 7 3 30.12 18.12 9.44 o 1 7 3 9.93 30.93 11.45 o 2 7 3 66.96 54.74 10.79 o 3 7 3 30.65 49.04 13.03 o -4 8 3 200.23 218.06 19.56 o -3 8 3 293.38 296.42 16.19 o -2 8 3 2070.67 2269.80 24.55 o -1 8 3 1340.11 1424.07 36.09 o 0 8 3 3725.62 3638.92 82.46 o 1 8 3 1055.99 954.59 57.64 o 2 8 3 1882.25 1635.14 61.49 o 3 8 3 399.18 411.66 18.00 o -4 9 3 179.31 173.79 13.19 o -3 9 3 552.47 576.73 14.55 o -2 9 3 536.46 543.51 14.14 o -1 9 3 653.65 707.38 25.04 o 0 9 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