#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:49:53 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180805 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/36/2013614.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_2013614_Fobs loop_ _publ_author_name 'Bernhardt, Paul V.' 'Caldwell, Lorraine M.' 'Lovejoy, David B.' 'Richardson, Des R.' _publ_section_title ; Four cytotoxic N4-substituted thiosemicarbazones derived from 2-hydroxynaphthalene-1-carboxaldehyde ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o629 _journal_page_last o633 _journal_volume 59 _journal_year 2003 _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 95.480 _cell_angle_gamma 90.000 _cell_length_a 19.2430 _cell_length_b 6.7948 _cell_length_c 24.4710 _exptl_crystal_F_000 1344.00 _reflns_d_resolution_high 0.8419 _cod_data_source_file gg1180Vsup4.hkl _cod_data_source_block V #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1620n4ph in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 644.07 _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 2 0 0 3011.43 2863.19 29.42 o 4 0 0 7383.00 6564.54 67.26 o 6 0 0 0.66 14.50 20.39 o 8 0 0 2497.22 2532.79 38.46 o 10 0 0 3275.78 3423.93 53.80 o 12 0 0 350.78 433.38 24.17 o 14 0 0 2140.92 2041.83 51.70 o 16 0 0 508.62 477.09 32.37 o 18 0 0 341.21 381.46 30.69 o 20 0 0 0.42 6.10 30.69 o 22 0 0 206.53 214.80 33.42 o 1 1 0 1413.68 1293.19 16.81 o 3 1 0 7030.04 6389.26 65.78 o 5 1 0 4936.89 4687.70 47.71 o 7 1 0 347.91 345.73 15.13 o 9 1 0 5.64 24.59 20.60 o 11 1 0 4.21 -29.84 29.84 o 13 1 0 84.72 55.07 31.74 o 15 1 0 24.66 39.09 29.00 o 17 1 0 112.53 119.80 22.70 o 19 1 0 46.98 23.33 39.51 o 21 1 0 3.06 -47.08 47.08 o 0 2 0 414830.19 357213.53 2736.87 o 2 2 0 30160.13 29656.67 221.10 o 4 2 0 5651.03 5706.62 58.85 o 6 2 0 157.03 172.55 12.82 o 8 2 0 1744.74 1646.28 37.41 o 10 2 0 2242.64 2203.03 46.66 o 12 2 0 805.11 885.67 32.58 o 14 2 0 304.55 349.31 25.43 o 16 2 0 18.63 19.55 33.21 o 18 2 0 126.96 126.52 23.96 o 20 2 0 4.38 -25.64 36.15 o 22 2 0 171.19 101.93 65.15 o 1 3 0 62.86 62.00 11.14 o 3 3 0 371.17 346.79 18.29 o 5 3 0 138.74 161.20 14.71 o 7 3 0 748.76 693.99 28.58 o 9 3 0 875.20 907.53 33.84 o 11 3 0 184.90 174.65 20.39 o 13 3 0 199.90 198.61 23.54 o 15 3 0 6.21 19.76 29.00 o 17 3 0 50.40 34.05 36.57 o 19 3 0 1.18 -6.31 37.83 o 21 3 0 16.26 -14.50 42.24 o 0 4 0 35648.86 35066.73 342.37 o 2 4 0 5740.87 5498.33 72.93 o 4 4 0 440.08 420.98 25.43 o 6 4 0 927.50 840.48 33.63 o 8 4 0 63.35 60.95 31.95 o 10 4 0 1.42 46.45 32.58 o 12 4 0 44.75 18.71 37.62 o 14 4 0 18.66 52.54 33.21 o 16 4 0 14.59 23.33 31.11 o 18 4 0 31.38 65.78 41.82 o 1 5 0 30.96 11.98 38.88 o 3 5 0 21.70 -40.77 41.61 o 5 5 0 29.58 33.21 40.98 o 7 5 0 38.32 -39.93 44.14 o 9 5 0 208.51 198.40 28.58 o 11 5 0 133.24 72.09 24.59 o 13 5 0 54.14 34.26 25.01 o 15 5 0 15.71 18.92 39.51 o 17 5 0 6.47 48.76 42.45 o 0 6 0 2392.90 2339.65 68.31 o 2 6 0 809.24 774.49 43.93 o 4 6 0 716.74 708.49 43.93 o 6 6 0 146.48 219.00 29.63 o 8 6 0 67.15 72.09 26.06 o 10 6 0 106.12 126.94 26.48 o 12 6 0 1.30 -6.52 42.24 o 14 6 0 1.70 0.00 55.49 o 1 7 0 9.18 56.96 45.19 o 3 7 0 1.18 -32.37 55.49 o 5 7 0 120.03 154.69 29.00 o 7 7 0 62.47 88.06 26.69 o 9 7 0 2.20 -60.32 60.32 o 11 7 0 25.89 0.00 44.56 o 0 8 0 35.79 85.12 62.63 o 2 8 0 264.46 220.68 44.77 o -21 1 1 227.87 294.45 31.74 o -19 1 1 708.97 838.80 43.93 o -17 1 1 515.05 612.23 35.10 o -15 1 1 1290.51 1256.62 43.09 o -13 1 1 273.34 234.76 19.13 o -11 1 1 2459.20 2904.80 51.91 o -9 1 1 10805.09 11709.16 116.23 o -7 1 1 2443.62 2550.03 35.94 o -5 1 1 2549.70 2387.14 30.48 o -3 1 1 112329.00 92410.53 886.30 o -1 1 1 9858.65 9173.21 86.38 o 1 1 1 1345.54 1434.85 18.07 o 3 1 1 27.10 -7.57 19.97 o 5 1 1 6136.83 6301.20 61.79 o 7 1 1 4271.67 4093.96 45.40 o 9 1 1 962.83 842.58 24.59 o 11 1 1 3321.93 3437.80 56.96 o 13 1 1 782.98 779.95 32.37 o 15 1 1 128.01 147.96 21.44 o 17 1 1 307.48 305.59 29.00 o 19 1 1 142.52 107.61 22.07 o 21 1 1 350.75 394.28 38.25 o -22 2 1 0.99 -29.00 51.28 o -20 2 1 3.88 -6.31 30.69 o -16 2 1 1.87 4.83 31.95 o -14 2 1 96.53 83.65 18.92 o -12 2 1 240.48 212.06 21.02 o -10 2 1 48.45 33.63 22.28 o -8 2 1 824.55 877.26 28.58 o -6 2 1 6.85 4.41 26.48 o -4 2 1 4259.79 3914.89 42.88 o -2 2 1 2575.16 2486.77 32.58 o 0 2 1 31159.71 31812.59 357.08 o 2 2 1 40190.54 38663.00 255.15 o 4 2 1 2203.00 2263.98 33.63 o 6 2 1 3321.58 3242.97 43.72 o 8 2 1 321.12 325.77 20.39 o 10 2 1 28.70 18.71 26.27 o 12 2 1 144.14 127.57 18.50 o 14 2 1 150.32 150.27 20.81 o 16 2 1 577.34 563.05 35.94 o 18 2 1 15.15 -42.03 42.03 o 20 2 1 8.51 -38.25 38.25 o -21 3 1 22.53 -56.33 56.33 o -19 3 1 72.66 111.18 24.17 o -17 3 1 24.37 11.35 44.35 o -15 3 1 233.36 234.34 27.32 o -13 3 1 217.03 202.40 24.17 o -11 3 1 572.22 615.39 29.42 o -9 3 1 4272.80 4445.79 67.89 o -7 3 1 121.31 79.87 15.97 o -5 3 1 7161.17 6756.01 72.30 o -3 3 1 5809.57 5700.52 58.22 o -1 3 1 118.74 100.46 12.40 o 1 3 1 3032.65 2930.23 41.61 o 3 3 1 3315.15 3488.66 46.45 o 5 3 1 4445.45 4122.96 57.38 o 7 3 1 1641.02 1601.52 39.72 o 9 3 1 174.71 147.33 17.65 o 11 3 1 2221.22 2037.21 52.33 o 13 3 1 627.09 611.18 33.42 o 15 3 1 39.81 50.23 38.25 o 17 3 1 0.11 5.67 31.74 o 21 3 1 195.49 247.16 33.42 o -18 4 1 68.59 26.06 52.33 o -16 4 1 77.70 85.96 21.86 o -14 4 1 8.81 -35.73 35.73 o -12 4 1 0.73 4.62 36.57 o -10 4 1 492.85 485.29 29.63 o -8 4 1 1557.48 1497.90 43.51 o -6 4 1 251.79 225.94 22.28 o -4 4 1 3113.29 3137.67 56.96 o -2 4 1 9912.90 9933.41 97.10 o 0 4 1 1536.48 1567.91 29.28 o 2 4 1 6913.20 6595.86 79.24 o 4 4 1 2993.35 3149.65 56.54 o 6 4 1 1080.91 1151.12 38.04 o 8 4 1 22.12 32.37 17.02 o 10 4 1 112.88 153.22 22.28 o 12 4 1 499.54 480.88 34.89 o 14 4 1 25.23 5.25 34.68 o 16 4 1 110.66 97.73 25.01 o 18 4 1 6.38 13.24 40.98 o -17 5 1 8.00 -52.75 52.75 o -15 5 1 36.05 -18.92 35.94 o -13 5 1 140.57 190.00 27.74 o -11 5 1 159.39 162.25 26.27 o -9 5 1 147.94 146.07 26.69 o -7 5 1 1097.67 1015.35 41.19 o -5 5 1 247.42 261.88 25.64 o -3 5 1 961.32 935.90 38.88 o -1 5 1 4.47 32.37 31.74 o 1 5 1 399.04 398.28 29.63 o 3 5 1 86.39 87.85 23.75 o 5 5 1 0.25 -8.41 31.95 o 7 5 1 95.79 76.08 43.51 o 9 5 1 358.77 385.04 30.90 o 11 5 1 260.87 293.40 31.53 o 13 5 1 101.68 100.25 25.01 o 15 5 1 4.31 25.43 40.14 o 17 5 1 3.22 20.81 46.87 o -14 6 1 0.52 -14.29 33.42 o -12 6 1 51.88 72.30 45.19 o -10 6 1 0.96 -51.07 51.07 o -8 6 1 83.49 39.93 50.65 o -6 6 1 120.59 53.80 44.98 o -4 6 1 37.02 90.37 24.80 o -2 6 1 1332.75 1449.56 56.33 o 0 6 1 532.46 546.42 25.40 o 2 6 1 2141.55 2148.60 65.36 o 4 6 1 241.40 247.37 31.11 o 6 6 1 4.75 -16.18 39.09 o 8 6 1 17.91 11.56 38.46 o 10 6 1 60.82 -24.59 55.28 o 12 6 1 1.42 19.97 34.47 o 14 6 1 0.22 14.29 44.14 o -11 7 1 8.93 88.90 48.13 o -9 7 1 36.87 104.67 55.49 o -7 7 1 161.89 99.62 59.69 o -5 7 1 152.63 182.22 28.37 o -1 7 1 3.83 25.22 50.86 o 1 7 1 41.38 19.13 52.33 o 3 7 1 3.60 -12.82 37.41 o 5 7 1 0.42 32.16 46.87 o 7 7 1 7.18 -45.61 45.61 o 9 7 1 48.45 -35.31 57.80 o 11 7 1 50.10 7.57 63.89 o -2 8 1 203.59 189.16 39.30 o 0 8 1 26.13 -41.86 41.86 o 2 8 1 206.04 239.39 39.72 o -22 0 2 250.16 263.35 34.47 o -20 0 2 57.99 85.33 48.13 o -18 0 2 942.58 836.28 43.09 o -16 0 2 1758.71 1672.35 49.60 o -14 0 2 1566.45 1375.79 41.61 o -12 0 2 1347.96 1401.43 40.14 o -10 0 2 3796.35 4513.46 61.79 o -8 0 2 7766.12 8203.68 81.13 o -6 0 2 25379.65 26377.55 212.06 o -4 0 2 2369.38 2324.09 26.27 o -2 0 2 4435.50 4244.23 42.24 o 0 0 2 28815.13 29589.57 262.72 o 2 0 2 95266.87 84036.40 781.42 o 4 0 2 0.51 -22.07 22.07 o 6 0 2 17738.26 17871.43 156.37 o 8 0 2 447.44 424.13 18.07 o 10 0 2 17108.37 17953.18 184.74 o 12 0 2 4317.96 4787.95 72.72 o 14 0 2 10.39 21.86 14.92 o 16 0 2 3991.15 4006.95 81.34 o 18 0 2 619.55 577.77 36.99 o 20 0 2 55.42 56.12 39.09 o 22 0 2 10.33 92.27 49.81 o -21 1 2 10.80 19.76 30.26 o -19 1 2 9.66 51.91 33.21 o -17 1 2 8.92 -30.05 38.67 o -15 1 2 24.35 17.23 32.79 o -13 1 2 12.06 32.79 24.59 o -11 1 2 499.52 566.00 24.59 o -9 1 2 525.39 652.59 22.28 o -7 1 2 86.43 102.35 11.35 o -5 1 2 3091.91 3137.88 34.26 o -3 1 2 11870.95 11614.58 114.96 o -1 1 2 3642.94 3828.51 38.88 o 1 1 2 695.54 631.57 14.29 o 3 1 2 4763.70 4387.78 42.67 o 5 1 2 2770.89 2724.68 33.21 o 7 1 2 66.55 56.54 10.51 o 9 1 2 61.16 62.42 12.61 o 11 1 2 106.11 138.29 14.92 o 13 1 2 148.09 106.98 18.29 o 15 1 2 31.78 62.00 33.21 o 17 1 2 101.84 114.33 21.86 o 19 1 2 128.82 110.13 26.48 o 21 1 2 0.84 6.73 41.19 o -22 2 2 82.75 57.80 47.92 o -20 2 2 10.38 6.31 41.61 o -18 2 2 582.98 641.45 40.14 o -16 2 2 1114.84 1010.30 46.87 o -14 2 2 1576.61 1451.45 46.45 o -12 2 2 2166.00 2230.57 50.65 o -10 2 2 457.66 503.15 24.17 o -8 2 2 7076.30 7629.91 77.97 o -6 2 2 10403.92 10368.25 103.41 o -4 2 2 4822.14 4792.78 47.29 o -2 2 2 13346.64 14084.95 135.35 o 0 2 2 61682.83 62634.76 292.25 o 2 2 2 8855.25 9419.74 91.22 o 4 2 2 2209.48 2361.50 34.89 o 6 2 2 8469.06 8213.98 83.44 o 8 2 2 27.27 24.59 24.59 o 10 2 2 8038.94 7846.39 87.22 o 12 2 2 1568.75 1487.60 44.77 o 14 2 2 510.27 499.16 29.63 o 16 2 2 1125.54 1087.01 47.29 o 18 2 2 178.62 154.69 23.75 o 20 2 2 31.51 39.09 44.98 o -21 3 2 3.42 7.15 39.93 o -19 3 2 4.15 57.38 36.57 o -17 3 2 23.96 73.14 36.99 o -15 3 2 0.10 -29.84 34.26 o -13 3 2 9.08 31.95 14.92 o -11 3 2 1077.66 1105.09 38.88 o -9 3 2 38.15 69.36 16.39 o -7 3 2 2728.71 2767.77 50.02 o -5 3 2 333.24 349.73 19.76 o -3 3 2 2367.33 2235.40 37.83 o -1 3 2 1238.56 1449.35 29.84 o 1 3 2 6.00 -4.41 23.75 o 3 3 2 430.09 423.50 19.55 o 5 3 2 82.54 65.36 16.39 o 7 3 2 963.20 934.43 30.90 o 9 3 2 248.33 252.21 21.44 o 11 3 2 21.30 42.88 29.84 o 13 3 2 118.69 127.36 18.07 o 15 3 2 198.67 161.20 26.27 o 17 3 2 64.82 53.80 23.33 o 19 3 2 101.80 78.39 26.90 o -18 4 2 103.48 0.00 52.96 o -16 4 2 62.35 52.54 48.55 o -14 4 2 216.97 197.56 24.17 o -12 4 2 436.32 488.86 31.32 o -10 4 2 206.42 164.99 23.54 o -8 4 2 1022.36 1149.02 39.72 o -6 4 2 1005.69 939.26 36.15 o -4 4 2 88.62 54.86 35.94 o -2 4 2 0.45 9.25 32.58 o 0 4 2 8692.03 8992.98 159.52 o 2 4 2 1563.69 1676.13 41.61 o 4 4 2 109.61 172.76 18.29 o 6 4 2 100.72 122.95 16.81 o 8 4 2 92.44 65.78 39.09 o 10 4 2 2211.28 2230.78 58.22 o 12 4 2 850.12 803.49 43.72 o 14 4 2 262.50 261.67 28.37 o 16 4 2 107.49 77.76 44.35 o 18 4 2 16.43 33.42 32.16 o -17 5 2 25.79 0.00 53.59 o -15 5 2 0.06 43.72 34.89 o -13 5 2 15.05 17.02 40.56 o -11 5 2 621.32 601.30 36.78 o -9 5 2 27.47 4.62 37.20 o -7 5 2 1041.39 1068.52 42.03 o -5 5 2 318.33 347.63 26.48 o -3 5 2 158.87 125.26 19.97 o -1 5 2 117.46 143.97 19.76 o 1 5 2 42.16 44.35 35.31 o 3 5 2 34.22 33.42 31.32 o 5 5 2 0.62 -8.41 36.99 o 7 5 2 65.36 67.68 39.09 o 9 5 2 1.29 -14.50 42.03 o 11 5 2 39.92 52.54 20.81 o 13 5 2 3.07 -17.44 38.88 o 15 5 2 37.93 12.82 36.15 o 17 5 2 31.35 42.24 21.65 o -14 6 2 7.27 28.58 44.77 o -12 6 2 43.12 49.18 24.17 o -10 6 2 119.14 120.85 26.48 o -8 6 2 4.83 0.00 46.24 o -6 6 2 11.35 10.72 38.25 o -4 6 2 0.17 -5.04 38.25 o -2 6 2 705.61 704.08 40.77 o 0 6 2 581.66 582.32 28.16 o 2 6 2 256.41 210.59 32.16 o 4 6 2 80.42 68.10 26.06 o 6 6 2 60.51 55.07 41.82 o 8 6 2 70.93 73.35 28.37 o 10 6 2 264.84 262.72 35.52 o 12 6 2 234.02 214.59 33.21 o 14 6 2 35.86 -7.36 49.60 o -11 7 2 111.33 22.28 61.79 o -9 7 2 15.09 27.95 44.14 o -7 7 2 40.52 26.48 47.92 o -5 7 2 0.47 71.04 41.19 o -3 7 2 66.30 32.58 44.77 o -1 7 2 8.34 -25.43 52.54 o 1 7 2 2.62 51.49 50.65 o 3 7 2 22.73 -19.55 56.75 o 5 7 2 11.55 -6.52 47.50 o 7 7 2 31.46 56.96 26.27 o 9 7 2 129.83 111.18 29.42 o 11 7 2 0.03 -4.41 27.32 o -2 8 2 162.93 184.53 37.20 o 0 8 2 123.41 64.88 48.61 o 2 8 2 1.01 -54.22 65.36 o -21 1 3 62.79 39.51 45.61 o -19 1 3 13.69 40.35 40.35 o -17 1 3 844.36 857.72 40.56 o -15 1 3 2497.66 2322.62 57.38 o -13 1 3 74.76 40.14 25.01 o -11 1 3 222.86 231.19 16.81 o -9 1 3 52508.24 53019.49 378.10 o -7 1 3 125.79 216.27 13.24 o -5 1 3 2.60 6.10 19.55 o -3 1 3 7441.10 7071.69 72.72 o -1 1 3 6031.41 6070.64 60.74 o 1 1 3 1567.74 1529.85 20.18 o 3 1 3 549.97 518.50 15.76 o 5 1 3 5627.99 5652.39 55.28 o 7 1 3 1785.82 1720.27 31.53 o 9 1 3 5695.34 5681.40 66.84 o 11 1 3 2248.09 2195.68 47.71 o 13 1 3 1234.00 1239.60 40.77 o 15 1 3 5327.35 5187.91 86.80 o 17 1 3 247.62 98.99 54.43 o 19 1 3 0.95 0.00 38.88 o 21 1 3 4.36 34.05 36.57 o -22 2 3 9.45 -48.55 48.55 o -20 2 3 7.53 0.00 38.25 o -18 2 3 23.73 -11.14 32.37 o -16 2 3 6.81 -38.04 38.04 o -14 2 3 0.33 -8.41 28.58 o -12 2 3 47.73 61.16 34.05 o -10 2 3 1059.01 982.56 32.16 o -8 2 3 827.83 801.39 28.37 o -6 2 3 132.50 130.52 13.24 o -4 2 3 1526.60 1495.17 27.95 o -2 2 3 433.75 386.72 16.60 o 0 2 3 167.44 192.78 10.51 o 2 2 3 133.73 116.23 12.61 o 4 2 3 1107.17 1056.33 24.80 o 6 2 3 120.53 129.26 13.66 o 8 2 3 29.35 -13.87 23.96 o 10 2 3 59.55 29.00 26.69 o 12 2 3 59.59 74.19 17.44 o 14 2 3 297.69 302.02 24.59 o 16 2 3 158.42 129.05 24.59 o 18 2 3 25.13 -17.23 33.21 o 20 2 3 24.79 39.51 39.51 o -21 3 3 37.58 49.60 22.28 o -19 3 3 1.83 -5.67 20.18 o -17 3 3 394.76 428.96 31.11 o -15 3 3 1281.55 1224.05 50.02 o -13 3 3 102.08 95.84 18.29 o -11 3 3 0.14 -18.92 28.16 o -9 3 3 11424.94 11563.09 112.86 o -7 3 3 1644.88 1691.68 40.77 o -5 3 3 1112.10 1038.46 30.26 o -3 3 3 157.33 179.07 14.50 o -1 3 3 2.75 -3.57 10.93 o 1 3 3 124.68 162.88 13.66 o 3 3 3 2491.92 2361.50 38.88 o 5 3 3 7.38 5.25 29.63 o 7 3 3 2.10 9.04 27.32 o 9 3 3 1138.83 1158.89 38.04 o 11 3 3 357.27 329.13 25.43 o 13 3 3 1.20 13.45 34.26 o 15 3 3 1411.44 1406.90 52.75 o 17 3 3 94.15 64.31 47.08 o 19 3 3 74.90 33.00 35.52 o -18 4 3 18.96 35.31 19.76 o -16 4 3 28.61 0.00 35.10 o -14 4 3 14.13 36.57 38.67 o -12 4 3 97.64 115.17 21.02 o -10 4 3 18.56 -4.20 34.05 o -8 4 3 1.24 34.26 31.74 o -6 4 3 340.23 374.74 23.75 o -4 4 3 101.82 106.98 17.86 o -2 4 3 647.98 622.95 27.32 o 0 4 3 4256.33 4051.09 94.16 o 2 4 3 1155.84 1082.18 35.31 o 4 4 3 165.52 277.64 21.44 o 6 4 3 173.36 117.07 20.81 o 8 4 3 14.37 -7.99 31.32 o 10 4 3 165.72 203.66 22.07 o 12 4 3 1.43 -46.03 46.03 o 14 4 3 15.67 54.22 36.78 o 16 4 3 6.13 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