#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/11/2211111.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_2211111_Fobs loop_ _publ_author_name 'Xiao, Yu' 'Gao, Shi-Xiang' 'Sun, Cheng' _publ_section_title ; 2-(5-Bromo-2-hydroxybenzylammonio)ethanesulfonate monohydrate ; _journal_coeditor_code LH2205 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o5217 _journal_page_last o5219 _journal_volume 62 _journal_year 2006 _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 101.139 _cell_angle_gamma 90.000 _cell_length_a 27.3680 _cell_length_b 6.1907 _cell_length_c 15.1367 _exptl_crystal_F_000 1328.00 _reflns_d_resolution_high 0.8181 _[local]_cod_data_source_file lh2205Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z5 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 418.71 _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 0 282.95 2.31 11.79 o 4 0 0 2285.07 2981.04 93.77 o 6 0 0 2199.35 2354.90 81.32 o 8 0 0 66339.88 66835.94 1790.79 o 10 0 0 9377.23 10026.32 331.31 o 12 0 0 595.91 441.27 45.23 o 14 0 0 31539.79 31708.60 876.19 o 16 0 0 6546.82 6258.02 230.67 o 18 0 0 23879.60 24095.82 912.67 o 20 0 0 202.86 126.22 52.11 o 22 0 0 603.74 680.97 74.01 o 24 0 0 9295.30 9396.43 317.40 o 26 0 0 5321.67 5291.02 277.45 o 28 0 0 74.96 19.93 82.35 o 30 0 0 18.60 105.62 98.89 o 32 0 0 4974.38 5439.85 430.60 o 1 1 0 48.51 120.40 14.51 o 3 1 0 1388.48 1303.16 38.41 o 5 1 0 37377.90 36740.88 845.15 o 7 1 0 10336.08 11073.33 266.21 o 9 1 0 12814.26 12770.88 277.43 o 11 1 0 17352.19 16917.16 335.85 o 13 1 0 7766.34 7558.51 165.19 o 15 1 0 23293.33 23871.16 474.00 o 17 1 0 617.08 557.39 41.95 o 19 1 0 21055.30 19744.31 404.24 o 21 1 0 3398.54 3365.84 103.85 o 23 1 0 2354.44 2517.36 104.20 o 25 1 0 8.05 -68.63 45.75 o 27 1 0 3251.70 3254.68 145.18 o 29 1 0 2029.27 2383.46 189.52 o 31 1 0 1285.10 1177.24 180.52 o 0 2 0 1423.29 1575.60 98.27 o 2 2 0 11691.44 11461.10 377.56 o 4 2 0 20327.92 22317.21 518.42 o 6 2 0 7956.73 8454.53 268.95 o 8 2 0 8871.18 8902.61 219.66 o 10 2 0 2005.84 1645.34 60.47 o 12 2 0 5467.69 5781.78 156.56 o 14 2 0 2942.32 3070.32 99.65 o 16 2 0 7546.93 7499.66 204.31 o 18 2 0 6062.96 5964.57 175.43 o 20 2 0 3901.91 3643.72 153.30 o 22 2 0 324.67 317.71 66.92 o 24 2 0 637.36 509.00 107.15 o 26 2 0 171.88 67.48 93.11 o 28 2 0 6.15 8.92 99.45 o 30 2 0 1153.23 1484.01 166.93 o 1 3 0 4807.14 4973.59 204.87 o 3 3 0 1099.82 1242.18 59.92 o 5 3 0 8826.98 9376.42 233.48 o 7 3 0 61.20 76.81 22.82 o 9 3 0 7.92 -9.87 21.97 o 11 3 0 192.41 268.16 32.47 o 13 3 0 5682.32 5915.92 165.24 o 15 3 0 676.83 758.04 51.40 o 17 3 0 368.90 454.67 94.98 o 19 3 0 144.19 188.45 57.96 o 21 3 0 738.16 772.88 230.57 o 23 3 0 1320.81 1284.38 149.23 o 25 3 0 185.03 14.81 99.63 o 27 3 0 219.96 92.00 109.36 o 29 3 0 260.74 -57.32 117.00 o 0 4 0 557.45 499.34 78.91 o 2 4 0 17106.35 16465.75 553.03 o 4 4 0 1752.57 1864.19 85.48 o 6 4 0 809.21 929.14 53.39 o 8 4 0 7484.92 7725.27 185.89 o 10 4 0 8365.01 7888.78 210.84 o 12 4 0 4153.01 4590.74 139.31 o 14 4 0 228.82 162.11 49.53 o 16 4 0 8764.04 8848.09 364.62 o 18 4 0 382.46 299.79 92.55 o 20 4 0 1570.34 1770.39 159.32 o 22 4 0 11.69 -88.74 93.57 o 24 4 0 868.74 832.56 146.85 o 26 4 0 298.54 264.00 128.93 o 1 5 0 118.11 99.08 42.80 o 3 5 0 2890.85 2835.37 118.08 o 5 5 0 685.63 712.47 63.50 o 7 5 0 4624.35 4684.27 145.56 o 9 5 0 1413.83 1796.95 83.82 o 11 5 0 4378.41 4405.25 215.71 o 13 5 0 1786.26 1787.04 144.19 o 15 5 0 3438.38 3083.68 189.54 o 17 5 0 408.47 659.87 117.55 o 19 5 0 1435.16 1742.50 251.76 o 21 5 0 2299.32 2531.42 202.65 o 23 5 0 235.08 401.74 131.60 o 0 6 0 13648.89 13416.68 485.42 o 2 6 0 407.24 415.90 54.82 o 4 6 0 98.49 90.48 47.84 o 6 6 0 643.60 850.00 82.93 o 8 6 0 985.42 1048.45 155.49 o 10 6 0 55.27 -28.09 77.55 o 12 6 0 294.69 155.33 159.75 o 14 6 0 1737.22 1964.52 289.13 o 16 6 0 8.85 74.48 99.92 o 18 6 0 803.58 963.32 146.90 o 20 6 0 265.36 272.12 125.77 o 1 7 0 249.52 283.90 69.98 o 3 7 0 788.54 723.78 103.71 o 5 7 0 14.61 -91.64 124.79 o 7 7 0 35.15 102.36 90.71 o 9 7 0 176.93 139.92 124.79 o 11 7 0 133.04 10.74 98.06 o -31 1 1 31.98 86.74 104.57 o -29 1 1 108.68 112.33 68.63 o -27 1 1 210.32 190.00 68.17 o -25 1 1 12176.35 12325.58 303.29 o -23 1 1 221.12 272.34 45.57 o -21 1 1 1188.58 1153.09 61.55 o -19 1 1 16445.74 16395.00 406.02 o -17 1 1 72.51 67.25 29.00 o -15 1 1 6623.60 6491.71 148.13 o -13 1 1 1465.29 1651.12 55.33 o -11 1 1 10770.27 10313.26 210.48 o -9 1 1 204.16 248.40 26.61 o -7 1 1 74067.37 70297.74 1448.26 o -5 1 1 51485.54 52666.32 1080.30 o -3 1 1 827.65 918.25 30.55 o -1 1 1 35672.00 38559.63 1015.06 o 1 1 1 1865.37 2038.32 62.57 o 3 1 1 6672.48 6833.63 223.13 o 5 1 1 107.30 172.05 15.89 o 7 1 1 38238.21 39791.11 921.31 o 9 1 1 841.01 746.51 63.28 o 11 1 1 2056.88 2054.00 73.62 o 13 1 1 12923.17 12348.22 279.87 o 15 1 1 18416.14 19230.42 425.62 o 17 1 1 5059.12 4812.20 135.87 o 19 1 1 1292.36 1521.09 73.91 o 21 1 1 1964.83 1989.85 126.42 o 23 1 1 285.41 265.20 61.17 o 25 1 1 9828.95 10434.92 502.40 o 27 1 1 20.75 -54.22 67.25 o 29 1 1 147.24 139.26 82.40 o 31 1 1 1051.72 1126.96 152.55 o -30 2 1 3425.35 3080.45 445.37 o -28 2 1 1102.16 889.66 135.91 o -26 2 1 39.98 0.98 90.00 o -24 2 1 4869.39 5094.82 258.82 o -22 2 1 1686.75 1720.28 96.26 o -20 2 1 2826.84 2866.44 100.60 o -18 2 1 1065.09 1132.98 115.15 o -16 2 1 6671.64 7251.79 178.80 o -14 2 1 23460.33 21949.34 474.77 o -12 2 1 11084.79 11837.10 265.12 o -10 2 1 2760.57 2917.47 80.38 o -8 2 1 9031.88 9196.68 187.46 o -6 2 1 49063.16 47597.70 1087.18 o -4 2 1 19151.78 19424.14 520.15 o -2 2 1 12973.09 13531.34 442.35 o 0 2 1 22775.10 22044.13 709.12 o 2 2 1 51138.07 50710.66 1325.59 o 4 2 1 14990.42 16207.18 440.65 o 6 2 1 3102.99 3300.85 105.40 o 8 2 1 5146.19 6236.08 160.71 o 10 2 1 45501.15 46704.20 1444.39 o 12 2 1 14857.21 14287.10 350.37 o 14 2 1 78.95 122.07 31.38 o 16 2 1 1150.35 1106.70 80.60 o 18 2 1 9205.26 8933.82 287.55 o 20 2 1 12647.98 11727.74 365.01 o 22 2 1 533.27 459.35 74.73 o 24 2 1 1495.33 1640.90 118.52 o 26 2 1 4505.95 4185.54 241.91 o 28 2 1 1350.73 1276.96 153.24 o 30 2 1 401.08 293.95 123.02 o -29 3 1 491.18 346.59 128.92 o -27 3 1 2983.13 3451.61 513.94 o -25 3 1 1193.09 1248.99 151.59 o -23 3 1 4751.93 4968.28 699.96 o -21 3 1 6852.69 7041.86 318.49 o -19 3 1 1890.88 1969.38 156.99 o -17 3 1 33821.22 33408.39 794.95 o -15 3 1 995.29 1239.22 81.37 o -13 3 1 3546.67 3482.38 109.23 o -11 3 1 871.00 799.56 64.05 o -9 3 1 30674.72 30126.64 634.54 o -7 3 1 5311.80 6284.10 164.61 o -5 3 1 1487.32 1626.60 60.54 o -3 3 1 21821.73 21267.45 694.04 o -1 3 1 3284.51 3200.87 129.36 o 1 3 1 17097.51 16907.77 459.05 o 3 3 1 3652.47 4093.63 181.87 o 5 3 1 43043.95 43194.17 1150.31 o 7 3 1 5785.17 5690.03 152.70 o 9 3 1 9134.89 8904.70 227.79 o 11 3 1 8929.16 9374.20 241.27 o 13 3 1 169.47 160.55 31.22 o 15 3 1 14187.33 13692.03 521.46 o 17 3 1 6386.71 6389.39 220.41 o 19 3 1 794.76 757.04 79.94 o 21 3 1 45.20 68.05 60.57 o 23 3 1 4338.63 4121.01 286.12 o 25 3 1 53.61 128.19 103.94 o 27 3 1 851.50 702.62 140.40 o 29 3 1 2063.87 2528.04 542.38 o -28 4 1 120.06 149.90 165.84 o -26 4 1 0.53 22.59 118.88 o -24 4 1 225.98 276.30 112.51 o -22 4 1 426.20 568.17 275.03 o -20 4 1 1143.75 992.20 126.70 o -18 4 1 1269.98 1269.45 126.74 o -16 4 1 1508.35 1500.43 129.19 o -14 4 1 1879.96 1873.06 139.80 o -12 4 1 1964.35 2065.21 82.84 o -10 4 1 62.15 73.54 30.57 o -8 4 1 56.08 -2.33 28.48 o -6 4 1 1109.24 1168.11 58.75 o -4 4 1 6502.12 6718.44 213.52 o -2 4 1 40.46 52.47 38.51 o 0 4 1 204.41 190.47 38.39 o 2 4 1 7595.61 7236.13 219.06 o 4 4 1 62.42 76.59 51.95 o 6 4 1 2849.50 2882.19 110.43 o 8 4 1 18.95 37.30 30.51 o 10 4 1 2181.04 2177.64 118.55 o 12 4 1 472.98 494.88 112.91 o 14 4 1 6.07 -3.25 46.30 o 16 4 1 38.09 33.81 51.54 o 18 4 1 1811.18 1881.23 201.29 o 20 4 1 307.76 307.44 118.37 o 22 4 1 164.07 142.18 110.42 o 24 4 1 1215.83 1332.34 170.05 o 26 4 1 1087.52 1051.88 165.44 o -23 5 1 19.72 146.81 113.91 o -21 5 1 1695.93 1571.58 198.79 o -19 5 1 81.29 45.33 118.87 o -17 5 1 379.59 335.13 100.51 o -15 5 1 37.34 -91.90 73.57 o -13 5 1 194.87 184.09 77.04 o -11 5 1 1056.76 1057.21 82.84 o -9 5 1 113.19 26.10 47.90 o -7 5 1 1812.60 1746.20 81.55 o -5 5 1 4268.23 4403.52 256.58 o -3 5 1 7391.01 7093.00 224.23 o -1 5 1 153.72 79.69 41.97 o 1 5 1 1.19 -31.53 38.80 o 3 5 1 134.10 150.33 61.62 o 5 5 1 3896.88 3793.74 126.23 o 7 5 1 1166.51 1324.64 71.64 o 9 5 1 4127.55 3966.47 152.36 o 11 5 1 1331.28 1365.97 92.44 o 13 5 1 521.85 651.80 104.98 o 15 5 1 6.18 27.95 103.10 o 17 5 1 7.58 -19.83 116.28 o 19 5 1 101.06 110.66 103.16 o 21 5 1 1.97 10.03 107.47 o 23 5 1 1493.63 1626.51 190.18 o -20 6 1 22.30 -75.49 108.70 o -18 6 1 113.69 169.73 109.55 o -16 6 1 849.65 977.00 136.46 o -14 6 1 725.91 914.96 127.68 o -12 6 1 498.43 610.99 128.46 o -10 6 1 11.02 58.12 77.73 o -8 6 1 486.96 544.58 81.41 o -6 6 1 222.47 213.48 63.57 o -4 6 1 1056.93 1255.90 70.00 o -2 6 1 413.71 436.69 55.34 o 0 6 1 11.03 -31.49 48.40 o 2 6 1 2322.14 2288.69 117.67 o 4 6 1 1578.34 1843.05 144.32 o 6 6 1 24.62 -36.53 50.53 o 8 6 1 587.08 710.06 105.63 o 10 6 1 627.09 927.68 198.37 o 12 6 1 251.39 94.53 89.76 o 14 6 1 841.78 720.53 124.36 o 16 6 1 131.11 26.69 104.15 o 18 6 1 567.01 629.07 140.54 o -11 7 1 1088.17 1197.02 144.67 o -9 7 1 77.15 48.67 95.79 o -7 7 1 1149.51 1279.61 254.58 o -5 7 1 673.42 684.80 89.23 o -3 7 1 155.84 100.84 85.75 o -1 7 1 1167.09 1315.00 107.88 o 1 7 1 445.12 399.66 68.62 o 3 7 1 107.70 7.77 85.60 o 5 7 1 146.56 41.40 86.28 o 7 7 1 606.21 866.55 136.56 o 9 7 1 40.45 214.07 104.05 o 11 7 1 248.85 93.38 107.17 o -32 0 2 209.03 207.88 160.00 o -30 0 2 5936.70 5715.80 416.76 o -28 0 2 2255.37 2608.68 149.86 o -26 0 2 8284.31 7692.57 269.25 o -24 0 2 3095.00 3131.02 147.54 o -22 0 2 593.97 549.84 68.83 o -20 0 2 17901.86 18602.53 541.01 o -18 0 2 19681.85 18945.79 545.68 o -16 0 2 2009.57 2457.89 158.17 o -14 0 2 17959.76 20160.66 567.12 o -12 0 2 60352.31 59632.03 1928.19 o -10 0 2 45503.43 46983.33 1263.25 o -8 0 2 9125.36 8428.89 346.99 o -6 0 2 37025.16 38535.27 890.97 o -4 0 2 1643.24 1942.75 73.57 o -2 0 2 685.32 707.11 58.56 o 0 0 2 36735.30 37006.37 1228.50 o 2 0 2 24198.77 26292.41 857.96 o 4 0 2 5741.80 5765.19 284.12 o 6 0 2 85264.55 74689.70 4177.49 o 8 0 2 2550.45 2602.60 270.02 o 10 0 2 13463.78 14155.08 682.53 o 12 0 2 7648.19 6652.42 377.80 o 14 0 2 58899.01 55461.11 1841.64 o 16 0 2 181.71 84.12 61.17 o 18 0 2 5426.35 6003.37 265.27 o 20 0 2 20323.15 20093.58 964.06 o 22 0 2 5544.87 5423.94 511.35 o 24 0 2 2128.05 2385.01 173.84 o 26 0 2 2176.90 2069.45 193.70 o 28 0 2 1922.55 2219.26 177.64 o 30 0 2 1317.64 1239.85 155.02 o -33 1 2 2089.77 1606.46 264.27 o -31 1 2 1557.01 1637.24 167.28 o -29 1 2 1234.92 1300.99 102.27 o -27 1 2 174.63 98.32 60.46 o -25 1 2 5847.87 5864.31 173.40 o -23 1 2 3277.35 3314.13 155.16 o -21 1 2 1545.80 1570.21 70.14 o -19 1 2 796.80 814.71 50.28 o -17 1 2 4484.78 4255.18 110.67 o -15 1 2 10371.67 9769.08 207.73 o -13 1 2 14374.62 13877.06 329.97 o -11 1 2 150.04 229.00 21.95 o -9 1 2 19613.15 20705.22 397.82 o -7 1 2 6395.33 6960.41 140.72 o -5 1 2 22522.19 21316.29 718.40 o -3 1 2 665.97 635.50 26.64 o -1 1 2 83862.54 84205.21 2241.87 o 1 1 2 71530.41 73022.00 1667.30 o 3 1 2 35805.82 35352.79 937.36 o 5 1 2 1.43 5.05 17.55 o 7 1 2 20354.90 20539.74 563.32 o 9 1 2 24017.88 24350.99 580.83 o 11 1 2 1632.42 1494.70 62.13 o 13 1 2 450.77 429.47 56.07 o 15 1 2 2917.37 2630.59 136.68 o 17 1 2 9771.29 9381.99 253.82 o 19 1 2 2546.99 2395.71 125.04 o 21 1 2 384.72 430.49 71.85 o 23 1 2 654.90 639.96 85.12 o 25 1 2 3929.12 3797.96 174.86 o 27 1 2 1491.40 1631.13 234.20 o 29 1 2 10.03 -26.31 78.25 o 31 1 2 281.01 529.48 243.83 o -32 2 2 39.62 -163.77 109.18 o -30 2 2 3.22 -137.58 98.39 o -28 2 2 1276.84 1361.13 124.71 o -26 2 2 502.79 456.93 88.36 o -24 2 2 5549.20 5743.60 227.18 o -22 2 2 2191.82 2326.70 110.41 o -20 2 2 726.51 836.22 69.16 o -18 2 2 2204.79 2420.87 125.55 o -16 2 2 2321.32 2596.07 84.34 o -14 2 2 5777.00 6152.57 152.47 o -12 2 2 2519.79 2865.73 81.63 o -10 2 2 9198.30 9098.00 188.10 o -8 2 2 49.33 13.46 15.19 o -6 2 2 261.60 319.57 23.12 o -4 2 2 269.16 94.45 28.61 o -2 2 2 42816.28 42925.82 980.95 o 0 2 2 7564.39 7691.23 261.17 o 2 2 2 7139.67 7370.10 209.66 o 4 2 2 303.75 149.32 28.98 o 6 2 2 1288.62 1423.16 53.79 o 8 2 2 4983.32 5049.09 135.32 o 10 2 2 111.07 65.67 21.58 o 12 2 2 1085.77 1028.21 77.97 o 14 2 2 78.26 59.34 29.36 o 16 2 2 8424.00 7895.15 257.44 o 18 2 2 11424.56 10910.31 365.96 o 20 2 2 22.42 24.58 55.68 o 22 2 2 5174.01 4738.01 193.67 o 24 2 2 184.71 126.24 70.56 o 26 2 2 10.36 -50.50 67.10 o 28 2 2 2.26 -24.38 97.79 o 30 2 2 975.37 893.37 149.14 o -29 3 2 73.70 -59.62 206.54 o -27 3 2 32.41 -90.37 100.55 o -25 3 2 768.99 753.55 171.17 o -23 3 2 212.10 158.83 99.52 o -21 3 2 728.70 787.82 107.26 o -19 3 2 2116.81 2166.90 115.91 o -17 3 2 210.38 232.82 53.08 o -15 3 2 4487.29 4746.18 168.65 o -13 3 2 639.51 704.38 63.57 o -11 3 2 158.30 163.82 26.63 o -9 3 2 2158.15 2399.41 81.49 o -7 3 2 2834.12 2833.84 98.25 o -5 3 2 778.21 910.41 57.41 o -3 3 2 3.82 -22.68 31.81 o -1 3 2 5525.82 5752.48 171.18 o 1 3 2 685.07 744.16 49.41 o 3 3 2 1315.66 1539.61 82.61 o 5 3 2 2314.56 2315.65 149.74 o 7 3 2 5252.01 5560.79 151.02 o 9 3 2 3216.23 3464.86 105.67 o 11 3 2 84.13 49.58 26.27 o 13 3 2 504.79 425.47 53.96 o 15 3 2 1306.37 1205.61 85.93 o 17 3 2 206.77 231.67 61.29 o 19 3 2 3436.92 3324.21 259.73 o 21 3 2 74.72 30.64 65.14 o 23 3 2 1.49 1.09 87.53 o 25 3 2 334.33 274.83 114.15 o 27 3 2 307.43 341.76 124.23 o 29 3 2 43.28 -6.04 119.37 o -28 4 2 3430.44 3670.36 583.59 o -26 4 2 423.24 401.26 129.83 o -24 4 2 903.91 1114.78 229.98 o -22 4 2 1697.33 1344.48 143.67 o -20 4 2 4709.52 4690.34 241.92 o -18 4 2 3817.44 4344.06 223.00 o -16 4 2 285.37 452.62 63.94 o -14 4 2 4727.61 4671.07 173.03 o -12 4 2 962.13 887.41 62.50 o -10 4 2 15142.90 15017.34 369.97 o -8 4 2 768.15 739.55 52.76 o -6 4 2 182.56 234.46 45.67 o -4 4 2 10481.98 10353.52 301.48 o -2 4 2 16966.60 16740.14 530.82 o 0 4 2 18.65 -8.84 29.97 o 2 4 2 1346.00 1385.28 94.29 o 4 4 2 19761.47 18959.40 550.45 o 6 4 2 467.44 482.34 51.54 o 8 4 2 7074.51 7191.67 194.88 o 10 4 2 53.15 52.83 42.54 o 12 4 2 7944.83 7895.22 255.38 o 14 4 2 2908.37 2831.33 132.11 o 16 4 2 4240.29 3978.63 213.90 o 18 4 2 3092.92 3431.65 206.02 o 20 4 2 875.25 839.02 133.89 o 22 4 2 5314.59 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