#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223065.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_2223065_Fobs loop_ _publ_author_name 'Yang, Jun' 'Li, Jin' 'Zhang, Xian' 'Wang, Qiang' _publ_section_title ; Bis(2-butyliminomethyl-5-methoxyphenolato-\k^2^N,O^1^)zinc(II) ; _journal_coeditor_code HB5031 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1062 _journal_volume 65 _journal_year 2009 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 93.555 _cell_angle_gamma 90.000 _cell_length_a 13.2505 _cell_length_b 4.8845 _cell_length_c 17.8585 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7480 _[local]_cod_data_source_file hb5031Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' tt in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.38 _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+1/2, -z+1/2' '-x, -y, -z' '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 2 0 0 862.67 916.87 25.78 o 3 0 0 2124.33 2431.52 40.41 o 4 0 0 187.32 172.46 14.24 o 5 0 0 2120.00 2293.81 25.06 o 6 0 0 32.74 17.15 1.18 o 7 0 0 2938.52 3448.61 352.41 o 8 0 0 5123.97 6257.53 522.36 o 9 0 0 3529.82 4061.85 341.70 o 10 0 0 139.10 127.85 6.19 o 11 0 0 20.38 17.65 2.02 o 12 0 0 565.01 659.57 73.94 o 13 0 0 286.09 344.08 55.88 o 14 0 0 698.05 886.66 150.85 o 15 0 0 59.78 77.19 8.76 o 16 0 0 82.02 78.31 8.95 o 17 0 0 103.96 88.75 9.51 o 1 1 0 1246.06 1369.07 43.91 o 2 1 0 2424.19 2680.73 57.79 o 3 1 0 1398.87 1651.52 44.88 o 4 1 0 194.44 240.82 17.72 o 5 1 0 1332.07 1735.08 99.85 o 6 1 0 235.39 288.52 9.71 o 7 1 0 7.38 11.58 0.83 o 8 1 0 85.53 91.23 2.90 o 9 1 0 2.17 0.60 0.62 o 10 1 0 224.05 198.78 12.17 o 11 1 0 127.21 131.45 11.29 o 12 1 0 0.00 2.20 1.09 o 13 1 0 0.07 -0.24 1.21 o 14 1 0 24.11 27.87 5.38 o 15 1 0 15.67 28.72 8.22 o 16 1 0 146.83 193.85 42.42 o 17 1 0 0.60 0.00 4.10 o 0 2 0 1239.13 1084.98 29.15 o 1 2 0 1454.09 1307.77 28.29 o 2 2 0 68.14 32.65 1.00 o 3 2 0 2227.20 2252.38 103.54 o 4 2 0 14.87 6.94 0.60 o 5 2 0 129.18 102.13 5.70 o 6 2 0 4848.53 5559.19 306.39 o 7 2 0 1437.04 1630.03 74.96 o 8 2 0 2281.39 2101.21 114.11 o 9 2 0 237.02 221.97 5.70 o 10 2 0 168.01 167.02 33.95 o 11 2 0 629.56 640.13 111.82 o 12 2 0 42.82 43.10 3.33 o 13 2 0 243.37 281.94 66.44 o 14 2 0 163.21 185.63 40.99 o 15 2 0 359.90 462.16 127.10 o 16 2 0 112.76 172.89 39.01 o 1 3 0 273.19 312.33 12.45 o 2 3 0 192.13 203.47 8.18 o 3 3 0 0.11 0.93 0.56 o 4 3 0 79.11 80.71 11.33 o 5 3 0 431.79 413.41 18.34 o 6 3 0 1.48 2.96 0.92 o 7 3 0 125.74 146.14 33.58 o 8 3 0 655.36 655.89 101.11 o 9 3 0 9.01 9.22 5.44 o 10 3 0 0.96 -0.37 1.28 o 11 3 0 23.12 32.55 9.90 o 12 3 0 2.15 1.51 1.67 o 13 3 0 11.42 14.05 9.34 o 14 3 0 43.28 49.19 14.18 o 15 3 0 0.28 4.98 2.56 o 0 4 0 1484.90 1336.84 155.39 o 1 4 0 257.50 233.80 5.40 o 2 4 0 239.20 220.89 12.99 o 3 4 0 307.84 272.24 22.62 o 4 4 0 268.51 264.38 21.28 o 5 4 0 356.41 370.43 56.49 o 6 4 0 48.33 54.49 5.36 o 7 4 0 222.52 248.16 40.83 o 8 4 0 109.30 101.04 12.84 o 9 4 0 68.94 93.44 15.93 o 10 4 0 30.18 34.18 6.70 o 11 4 0 17.98 20.13 4.14 o 12 4 0 61.36 91.86 24.65 o 13 4 0 40.52 55.41 12.73 o 1 5 0 29.60 28.34 6.43 o 2 5 0 11.42 24.38 9.69 o 3 5 0 19.06 38.31 10.31 o 4 5 0 9.11 15.19 4.95 o 5 5 0 24.09 31.95 8.18 o 6 5 0 0.01 -0.16 1.57 o 7 5 0 1.28 1.65 1.72 o 8 5 0 4.58 5.46 3.18 o 9 5 0 22.61 28.06 6.89 o 10 5 0 37.11 50.48 11.44 o 11 5 0 12.40 24.20 6.94 o 1 6 0 81.82 58.17 8.02 o 2 6 0 88.80 127.75 51.18 o 3 6 0 65.09 102.04 34.12 o 4 6 0 52.98 88.22 30.67 o 5 6 0 56.80 87.72 20.48 o 6 6 0 127.17 219.60 66.07 o -17 1 1 109.55 136.90 60.88 o -16 1 1 90.19 138.28 30.47 o -15 1 1 14.83 24.09 3.33 o -14 1 1 118.56 120.90 16.93 o -13 1 1 373.52 360.81 60.52 o -12 1 1 159.61 149.71 18.72 o -11 1 1 970.78 961.77 81.93 o -10 1 1 1068.49 1030.75 90.46 o -9 1 1 142.35 114.25 4.36 o -8 1 1 1934.15 1975.10 69.74 o -7 1 1 1832.25 1855.68 107.27 o -6 1 1 42.01 21.21 1.13 o -5 1 1 1864.28 2026.58 79.59 o -4 1 1 843.03 805.97 33.29 o -3 1 1 629.34 594.61 16.03 o -2 1 1 3026.25 3018.86 50.83 o -1 1 1 144.33 188.77 3.14 o 0 1 1 2190.58 2335.93 59.27 o 1 1 1 16463.71 16377.34 411.78 o 2 1 1 743.88 682.00 37.90 o 3 1 1 471.34 419.44 12.12 o 4 1 1 2964.78 3473.24 141.27 o 5 1 1 779.36 803.17 35.58 o 6 1 1 182.19 126.92 5.54 o 7 1 1 410.31 429.43 12.95 o 8 1 1 1518.65 1483.73 81.91 o 9 1 1 1694.99 1783.93 95.06 o 10 1 1 638.93 609.83 32.80 o 11 1 1 659.58 654.16 99.44 o 12 1 1 258.25 277.42 32.44 o 13 1 1 79.70 86.89 13.82 o 14 1 1 171.99 204.14 41.34 o 15 1 1 59.37 65.52 6.81 o 16 1 1 46.33 59.04 21.07 o 17 1 1 77.12 122.44 48.01 o -16 2 1 0.01 4.12 2.33 o -15 2 1 7.52 8.18 2.33 o -14 2 1 28.79 27.94 6.30 o -13 2 1 29.59 36.14 12.51 o -12 2 1 33.09 34.05 7.19 o -11 2 1 4.66 4.86 1.59 o -10 2 1 27.15 18.92 3.57 o -9 2 1 56.14 46.81 8.13 o -8 2 1 10.33 12.55 3.64 o -7 2 1 249.50 272.68 14.43 o -6 2 1 2.54 1.20 0.53 o -5 2 1 43.54 52.47 1.43 o -4 2 1 71.78 66.13 1.43 o -3 2 1 61.65 54.93 2.93 o -2 2 1 209.19 214.42 6.40 o -1 2 1 264.80 252.33 9.23 o 0 2 1 1878.16 1992.32 49.46 o 1 2 1 258.59 252.00 3.88 o 2 2 1 37.18 48.61 5.97 o 3 2 1 1.90 3.68 1.25 o 4 2 1 4.28 3.75 0.61 o 5 2 1 44.23 48.69 10.98 o 6 2 1 128.07 162.57 8.97 o 7 2 1 226.16 212.42 10.12 o 8 2 1 445.06 382.83 27.41 o 9 2 1 221.36 200.94 8.51 o 10 2 1 1.08 2.07 1.30 o 11 2 1 86.69 68.64 13.30 o 12 2 1 20.01 21.33 3.23 o 13 2 1 2.11 2.45 1.66 o 14 2 1 0.15 1.64 1.68 o 15 2 1 0.48 0.87 2.52 o 16 2 1 35.88 71.43 17.05 o -15 3 1 44.21 46.44 5.09 o -14 3 1 215.03 241.29 51.13 o -13 3 1 315.81 360.97 94.22 o -12 3 1 150.67 174.81 41.71 o -11 3 1 114.44 132.59 23.60 o -10 3 1 183.42 183.74 33.40 o -9 3 1 28.53 26.29 2.61 o -8 3 1 315.36 279.11 21.50 o -7 3 1 821.76 772.69 71.64 o -6 3 1 1053.42 1088.57 38.58 o -5 3 1 2700.43 2794.54 222.36 o -4 3 1 1544.66 1531.09 108.70 o -3 3 1 1022.97 1002.23 37.50 o -2 3 1 1222.12 1088.90 36.41 o -1 3 1 521.75 466.16 11.80 o 0 3 1 1782.74 1862.08 34.99 o 1 3 1 2729.78 2795.92 106.25 o 2 3 1 1044.98 1013.71 39.94 o 3 3 1 1041.23 1008.22 58.67 o 4 3 1 1363.34 1245.05 85.44 o 5 3 1 448.45 386.44 22.55 o 6 3 1 290.76 286.35 12.06 o 7 3 1 463.06 474.61 41.30 o 8 3 1 989.08 953.90 104.30 o 9 3 1 676.66 653.60 85.34 o 10 3 1 89.76 101.10 14.59 o 11 3 1 134.84 159.74 32.64 o 12 3 1 99.11 109.29 19.73 o 13 3 1 35.82 46.63 10.06 o 14 3 1 92.29 120.86 32.48 o 15 3 1 86.36 119.50 28.50 o -13 4 1 4.86 5.30 2.24 o -12 4 1 2.14 2.92 1.84 o -11 4 1 4.14 3.71 2.26 o -10 4 1 0.64 1.66 1.51 o -9 4 1 7.47 8.48 3.31 o -8 4 1 10.66 9.56 3.09 o -7 4 1 206.58 209.85 49.68 o -6 4 1 74.89 72.13 13.83 o -5 4 1 156.36 182.05 43.30 o -4 4 1 36.86 38.11 8.23 o -3 4 1 1.16 1.99 0.96 o -2 4 1 0.33 0.48 0.78 o -1 4 1 14.93 11.83 1.19 o 0 4 1 2.05 3.65 0.88 o 1 4 1 38.52 39.39 5.46 o 2 4 1 30.77 31.57 2.02 o 3 4 1 0.37 0.51 0.87 o 4 4 1 48.96 45.49 4.77 o 5 4 1 158.71 166.03 23.69 o 6 4 1 52.76 60.24 8.18 o 7 4 1 10.35 9.49 3.01 o 8 4 1 25.39 36.05 7.99 o 9 4 1 17.94 19.95 3.04 o 10 4 1 0.19 0.46 1.50 o 11 4 1 0.18 0.04 1.39 o 12 4 1 0.37 -0.49 1.56 o 13 4 1 1.50 0.75 1.84 o -11 5 1 103.71 154.74 43.89 o -10 5 1 74.24 108.52 30.68 o -9 5 1 34.43 47.78 8.37 o -8 5 1 43.72 61.58 10.36 o -7 5 1 158.46 197.88 35.82 o -6 5 1 219.09 311.85 76.21 o -5 5 1 75.80 106.96 24.70 o -4 5 1 61.89 81.34 17.92 o -3 5 1 108.77 142.62 24.09 o -2 5 1 132.53 148.30 26.89 o -1 5 1 44.54 54.58 6.03 o 0 5 1 51.74 61.48 3.00 o 1 5 1 136.08 142.65 18.74 o 2 5 1 146.09 180.28 30.44 o 3 5 1 175.29 226.25 48.87 o 4 5 1 88.99 124.13 27.96 o 5 5 1 145.67 179.66 34.85 o 6 5 1 261.30 347.89 81.60 o 7 5 1 171.52 245.89 50.97 o 8 5 1 118.41 175.48 40.29 o 9 5 1 53.12 80.07 16.71 o 10 5 1 47.90 93.82 27.15 o 11 5 1 78.33 124.83 31.92 o -6 6 1 0.30 1.02 1.72 o -5 6 1 1.46 0.24 1.85 o -4 6 1 7.80 12.98 4.55 o -3 6 1 5.52 11.10 3.82 o -2 6 1 20.63 34.25 15.57 o -1 6 1 49.71 98.61 49.88 o 0 6 1 0.08 -0.56 3.17 o 1 6 1 13.98 14.36 5.03 o 2 6 1 16.56 13.98 5.03 o 3 6 1 12.60 25.74 15.48 o 4 6 1 2.41 5.63 2.63 o 5 6 1 4.55 11.79 4.91 o 6 6 1 0.19 1.53 1.90 o -16 0 2 112.27 93.41 9.51 o -15 0 2 73.70 108.21 43.35 o -14 0 2 10.76 14.38 9.32 o -13 0 2 172.22 171.06 5.87 o -12 0 2 247.08 236.74 31.81 o -11 0 2 3.85 4.13 1.25 o -10 0 2 1321.17 1437.69 158.51 o -9 0 2 1748.30 1870.19 194.65 o -8 0 2 592.52 592.22 19.32 o -7 0 2 7391.35 8765.84 166.10 o -6 0 2 6633.19 7769.85 364.87 o -5 0 2 1182.86 1263.99 41.24 o -4 0 2 1802.18 2041.47 78.37 o -3 0 2 800.81 793.06 41.68 o -2 0 2 2210.32 2292.64 142.75 o -1 0 2 4219.31 5059.59 94.25 o 0 0 2 1309.76 1349.81 86.29 o 1 0 2 13250.24 12328.35 80.45 o 2 0 2 14566.97 15518.03 582.60 o 3 0 2 3335.65 3570.97 225.07 o 4 0 2 1273.52 1281.10 76.12 o 5 0 2 69.51 40.43 5.27 o 6 0 2 546.02 489.11 25.78 o 7 0 2 75.31 59.12 2.32 o 8 0 2 34.20 27.58 2.93 o 9 0 2 1056.87 1172.66 182.49 o 10 0 2 153.72 141.81 30.44 o 11 0 2 194.80 221.21 34.87 o 12 0 2 918.80 1079.49 190.36 o 13 0 2 214.98 230.87 41.86 o 14 0 2 92.93 105.64 21.91 o 15 0 2 350.28 274.86 10.48 o 16 0 2 156.08 117.46 10.81 o 17 0 2 72.26 50.34 8.39 o -17 1 2 16.27 20.00 13.61 o -16 1 2 1.59 1.40 2.83 o -15 1 2 2.71 1.43 1.96 o -14 1 2 6.18 8.22 2.06 o -13 1 2 26.02 27.59 2.59 o -12 1 2 85.01 76.74 8.66 o -11 1 2 18.88 20.39 2.98 o -10 1 2 241.41 217.22 15.52 o -9 1 2 4.60 5.01 1.59 o -8 1 2 70.50 62.92 2.35 o -7 1 2 116.87 120.25 8.89 o -6 1 2 6.48 3.11 0.86 o -5 1 2 72.33 103.36 3.76 o -4 1 2 53.86 52.75 2.61 o -3 1 2 155.82 161.99 5.68 o -2 1 2 902.60 1013.25 14.41 o -1 1 2 204.89 216.59 8.34 o 0 1 2 3960.69 4385.37 65.38 o 1 1 2 9623.31 10478.89 244.41 o 2 1 2 4600.12 5443.24 134.69 o 3 1 2 207.45 251.17 8.32 o 4 1 2 531.35 593.26 21.72 o 5 1 2 486.91 546.66 29.12 o 6 1 2 9.60 9.03 1.42 o 7 1 2 65.50 75.85 5.44 o 8 1 2 29.35 24.92 1.18 o 9 1 2 72.33 73.40 7.47 o 10 1 2 54.09 57.28 9.80 o 11 1 2 9.12 9.89 1.45 o 12 1 2 4.32 6.75 1.97 o 13 1 2 3.25 3.03 1.51 o 14 1 2 4.07 7.29 2.08 o 15 1 2 0.10 -0.16 1.65 o 16 1 2 1.00 0.74 3.78 o 17 1 2 10.38 13.98 8.02 o -16 2 2 185.43 214.18 59.72 o -15 2 2 299.80 309.65 65.05 o -14 2 2 183.23 182.44 24.38 o -13 2 2 602.84 595.63 116.42 o -12 2 2 677.66 704.15 159.32 o -11 2 2 99.33 92.16 7.94 o -10 2 2 611.74 596.34 55.25 o -9 2 2 672.36 718.18 104.34 o -8 2 2 301.69 287.78 14.54 o -7 2 2 1942.71 1988.97 110.78 o -6 2 2 723.79 670.14 27.20 o -5 2 2 95.85 82.73 4.73 o -4 2 2 1071.02 952.89 57.27 o -3 2 2 539.56 456.18 12.09 o -2 2 2 1067.56 966.59 19.85 o -1 2 2 1195.86 1090.35 21.33 o 0 2 2 2359.61 2313.14 41.57 o 1 2 2 5259.66 5517.58 87.39 o 2 2 2 1481.26 1407.94 28.40 o 3 2 2 20.08 54.86 1.33 o 4 2 2 368.72 340.97 31.66 o 5 2 2 1535.47 1752.90 69.15 o 6 2 2 2132.04 2302.29 123.97 o 7 2 2 1065.06 1067.87 37.60 o 8 2 2 1023.65 995.89 61.78 o 9 2 2 2634.59 2544.99 258.40 o 10 2 2 767.84 701.77 57.32 o 11 2 2 23.69 24.23 1.98 o 12 2 2 203.59 217.10 48.02 o 13 2 2 102.67 109.99 17.71 o 14 2 2 106.28 140.63 31.14 o 15 2 2 101.10 173.37 39.87 o 16 2 2 3.68 7.30 2.64 o -15 3 2 98.72 113.63 31.43 o -14 3 2 144.08 187.11 60.09 o -13 3 2 10.63 7.74 2.14 o -12 3 2 6.00 6.17 3.71 o -11 3 2 0.00 -0.91 1.31 o -10 3 2 4.11 3.54 1.70 o -9 3 2 1.21 -0.12 1.30 o -8 3 2 59.36 54.53 12.03 o -7 3 2 289.28 306.15 11.67 o -6 3 2 1747.47 2180.93 224.35 o -5 3 2 136.78 143.82 7.94 o -4 3 2 18.77 17.47 1.09 o -3 3 2 8.06 9.80 0.90 o -2 3 2 22.15 22.83 1.48 o -1 3 2 108.53 105.50 2.11 o 0 3 2 230.91 260.06 8.98 o 1 3 2 151.43 172.45 5.07 o 2 3 2 19.27 19.55 4.60 o 3 3 2 61.85 67.58 7.02 o 4 3 2 2.24 3.26 0.75 o 5 3 2 67.76 57.81 2.18 o 6 3 2 1.20 2.47 0.88 o 7 3 2 224.06 224.11 31.43 o 8 3 2 12.63 13.45 1.56 o 9 3 2 64.27 64.56 13.08 o 10 3 2 0.08 0.23 1.26 o 11 3 2 0.35 0.79 1.49 o 12 3 2 7.45 9.35 2.69 o 13 3 2 0.77 -0.15 1.55 o 14 3 2 0.24 -0.16 1.55 o 15 3 2 71.09 106.99 33.72 o -13 4 2 88.26 99.03 33.45 o -12 4 2 49.86 68.49 17.57 o -11 4 2 35.64 41.08 7.94 o -10 4 2 115.20 127.17 28.90 o -9 4 2 152.10 171.28 31.81 o -8 4 2 132.98 146.79 24.38 o -7 4 2 450.33 466.28 82.51 o -6 4 2 736.38 814.35 158.91 o -5 4 2 534.33 570.17 48.27 o -4 4 2 435.21 414.69 38.36 o -3 4 2 282.80 292.73 26.39 o -2 4 2 554.34 537.32 35.54 o -1 4 2 532.60 523.05 49.74 o 0 4 2 202.92 182.64 5.76 o 1 4 2 563.27 525.26 33.89 o 2 4 2 421.13 433.55 33.00 o 3 4 2 367.20 350.92 36.61 o 4 4 2 310.03 291.17 21.07 o 5 4 2 163.15 160.42 23.00 o 6 4 2 306.69 352.93 78.39 o 7 4 2 316.57 392.22 80.63 o 8 4 2 179.05 232.00 32.40 o 9 4 2 70.67 78.83 8.58 o 10 4 2 6.74 8.14 2.00 o 11 4 2 12.11 22.21 3.29 o 12 4 2 74.79 112.05 29.15 o 13 4 2 60.83 87.37 19.19 o -11 5 2 0.77 0.49 1.94 o -10 5 2 12.08 15.14 2.99 o -9 5 2 3.53 3.28 1.82 o -8 5 2 5.05 7.00 1.97 o -7 5 2 0.47 0.70 1.54 o -6 5 2 0.54 0.72 1.58 o -5 5 2 94.65 121.13 31.46 o -4 5 2 60.16 85.47 20.59 o -3 5 2 0.34 1.62 1.50 o -2 5 2 30.85 27.53 7.11 o -1 5 2 4.32 5.29 2.57 o 0 5 2 17.38 21.18 2.06 o 1 5 2 34.31 36.40 4.51 o 2 5 2 0.14 0.77 1.29 o 3 5 2 44.19 58.21 12.59 o 4 5 2 16.37 22.31 3.85 o 5 5 2 27.46 36.89 7.99 o 6 5 2 15.90 19.98 2.77 o 7 5 2 0.70 1.70 1.73 o 8 5 2 9.49 22.42 6.11 o 9 5 2 8.03 10.19 3.09 o 10 5 2 1.53 0.69 1.79 o 11 5 2 5.34 5.47 2.65 o -6 6 2 33.49 47.56 11.08 o -5 6 2 134.68 178.21 70.26 o -4 6 2 93.77 136.37 48.23 o -3 6 2 53.63 72.25 19.84 o -2 6 2 52.32 92.06 41.95 o -1 6 2 42.40 75.70 37.38 o 0 6 2 39.43 76.00 39.53 o 1 6 2 35.38 35.24 6.90 o 2 6 2 43.81 32.26 6.71 o 3 6 2 53.11 47.54 7.83 o 4 6 2 75.10 133.48 31.15 o 5 6 2 27.54 57.82 12.74 o 6 6 2 10.79 22.03 5.13 o -17 1 3 153.77 152.21 60.32 o -16 1 3 85.72 96.29 32.16 o -15 1 3 198.42 175.90 42.12 o -14 1 3 213.14 267.20 63.89 o -13 1 3 143.17 167.27 12.88 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