#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/78/2237880.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_2237880_Fobs loop_ _publ_author_name 'Praveen, A.S.' 'Yathirajan, H. S.' 'Jasinski, Jerry P.' 'Keeley, Amanda C.' 'Narayana, B.' 'Sarojini, B. K.' _publ_section_title ; 2-(4-Bromophenyl)-N-(3,4-difluorophenyl)acetamide ; _journal_coeditor_code HG5313 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o900 _journal_page_last o901 _journal_volume 69 _journal_year 2013 _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.9140 _cell_length_b 6.0220 _cell_length_c 42.5140 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8133 _[local]_cod_data_source_file hg5313Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YBN-154 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 165.52 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 4416.42 5609.56 38.57 o 4 0 0 40.84 159.00 17.09 o 1 1 0 3398.27 3527.20 64.79 o 2 1 0 3519.82 3670.11 33.68 o 3 1 0 4839.21 5143.84 55.63 o 4 1 0 1357.88 1340.76 27.86 o 5 1 0 1294.97 1237.79 25.45 o 0 2 0 1648.27 1662.07 9.86 o 1 2 0 5878.66 5084.90 40.52 o 2 2 0 35.32 118.40 11.73 o 3 2 0 1143.09 1132.94 20.67 o 4 2 0 104.01 124.96 7.20 o 5 2 0 219.35 256.70 35.06 o 1 3 0 1.66 44.55 4.73 o 2 3 0 214.15 212.78 9.35 o 3 3 0 4340.15 3807.48 40.14 o 4 3 0 166.04 196.72 11.88 o 5 3 0 971.06 946.45 25.38 o 0 4 0 1381.48 1193.96 28.46 o 1 4 0 906.49 854.32 20.78 o 2 4 0 5097.61 4160.00 134.95 o 3 4 0 46.67 53.84 3.64 o 4 4 0 80.34 229.40 13.23 o 5 4 0 4.63 23.78 3.64 o 1 5 0 39.78 50.34 2.77 o 2 5 0 543.33 550.09 20.27 o 3 5 0 2.49 9.29 3.26 o 4 5 0 793.89 849.42 27.96 o 0 6 0 574.37 532.72 23.91 o 1 6 0 42.48 60.39 7.39 o 2 6 0 489.42 678.37 19.48 o 3 6 0 50.35 109.68 9.82 o 1 7 0 263.99 532.85 30.41 o 1 0 1 4881.10 4597.42 178.42 o 2 0 1 3620.28 4313.32 30.44 o 3 0 1 22.99 29.89 2.77 o 4 0 1 3634.27 3978.87 55.27 o 5 0 1 0.81 4.21 2.41 o -5 1 1 216.60 245.87 11.69 o -4 1 1 501.16 548.59 17.90 o -3 1 1 1906.67 2099.44 24.46 o -2 1 1 5457.31 5935.00 83.61 o -1 1 1 1992.94 2057.81 14.14 o 0 1 1 2989.57 3010.89 98.07 o 1 1 1 2152.09 2144.64 15.13 o 2 1 1 5521.59 5615.75 25.07 o 3 1 1 1884.90 2005.88 20.10 o 4 1 1 474.50 513.04 17.67 o 5 1 1 197.32 234.49 25.63 o -5 2 1 1423.48 1323.95 26.07 o -4 2 1 18.65 26.92 3.71 o -3 2 1 2659.61 2647.57 41.66 o -2 2 1 343.19 356.38 12.63 o -1 2 1 1755.13 2055.60 23.57 o 0 2 1 166.84 175.76 16.74 o 1 2 1 1884.05 2061.54 122.55 o 2 2 1 414.05 457.93 9.80 o 3 2 1 2713.60 2782.28 39.21 o 4 2 1 16.36 17.18 3.09 o 5 2 1 1410.51 1318.55 25.49 o -5 3 1 20.25 90.59 30.38 o -4 3 1 254.62 286.12 14.20 o -3 3 1 354.97 509.09 24.06 o -2 3 1 371.40 396.02 12.85 o -1 3 1 5650.15 5724.78 385.08 o 0 3 1 2638.80 2847.86 23.84 o 1 3 1 5685.91 5537.30 123.12 o 2 3 1 406.79 406.70 37.18 o 3 3 1 415.19 491.19 17.15 o 4 3 1 255.39 266.07 13.55 o 5 3 1 16.57 95.67 53.03 o -5 4 1 152.66 182.06 12.36 o -4 4 1 884.07 1025.22 26.33 o -3 4 1 174.75 190.92 6.41 o -2 4 1 1237.50 1207.48 34.38 o -1 4 1 336.64 389.31 44.32 o 0 4 1 1053.35 1274.93 91.88 o 1 4 1 285.89 298.74 21.07 o 2 4 1 1201.87 1165.96 97.88 o 3 4 1 117.08 141.87 6.54 o 4 4 1 905.84 1057.09 26.45 o 5 4 1 143.43 184.13 8.03 o -4 5 1 73.24 165.89 10.20 o -3 5 1 2.10 68.52 39.51 o -2 5 1 988.25 954.29 22.49 o -1 5 1 7.74 13.51 1.59 o 0 5 1 2402.01 2596.16 124.43 o 1 5 1 5.58 14.99 1.75 o 2 5 1 1020.51 1224.87 146.61 o 3 5 1 0.33 20.99 4.21 o 4 5 1 79.82 175.29 20.82 o -3 6 1 103.08 133.82 30.27 o -2 6 1 500.19 669.92 23.93 o -1 6 1 91.54 170.73 7.45 o 0 6 1 25.55 136.17 68.77 o 1 6 1 103.48 150.67 8.85 o 2 6 1 523.57 572.72 80.63 o 3 6 1 104.66 133.05 8.09 o -1 7 1 989.50 1021.05 54.82 o 0 7 1 127.41 129.48 8.25 o 1 7 1 1015.00 1174.43 33.72 o 1 0 2 1166.36 1413.08 51.27 o 2 0 2 10499.32 11609.36 96.27 o 3 0 2 84.94 106.59 6.69 o 4 0 2 12.25 78.63 7.21 o 5 0 2 3.42 8.79 2.37 o -5 1 2 500.32 495.51 16.50 o -4 1 2 3421.96 3538.01 49.83 o -3 1 2 1071.92 1223.93 18.64 o -2 1 2 715.65 801.72 24.83 o -1 1 2 6146.85 6649.60 106.26 o 0 1 2 477.93 486.87 16.55 o 1 1 2 5994.31 6224.54 221.57 o 2 1 2 783.85 856.03 26.09 o 3 1 2 1106.96 1179.26 15.38 o 4 1 2 3617.14 3543.41 37.88 o 5 1 2 539.85 519.22 13.65 o -5 2 2 29.90 107.08 29.32 o -4 2 2 52.95 88.20 15.09 o -3 2 2 946.66 998.44 20.53 o -2 2 2 1361.03 1363.54 56.80 o -1 2 2 9646.28 10374.90 552.85 o 0 2 2 31.36 32.30 4.17 o 1 2 2 9679.97 9654.49 46.66 o 2 2 2 1255.61 1199.37 19.54 o 3 2 2 929.78 934.61 26.90 o 4 2 2 82.79 87.54 7.84 o 5 2 2 35.29 87.99 21.38 o -5 3 2 1290.47 1236.78 39.93 o -4 3 2 59.32 90.64 8.92 o -3 3 2 2591.19 2377.17 30.86 o -2 3 2 423.34 386.70 18.16 o -1 3 2 1818.13 1817.96 35.81 o 0 3 2 13.22 23.09 5.49 o 1 3 2 1950.52 2082.60 27.13 o 2 3 2 473.27 466.72 49.84 o 3 3 2 2623.14 2534.00 38.29 o 4 3 2 79.31 88.56 8.40 o 5 3 2 1224.47 1159.01 43.26 o -5 4 2 262.54 309.86 16.06 o -4 4 2 530.86 625.70 21.00 o -3 4 2 369.59 442.55 16.11 o -2 4 2 1597.00 1548.88 36.66 o -1 4 2 793.83 663.21 18.12 o 0 4 2 2579.96 2606.07 73.61 o 1 4 2 822.21 762.84 20.08 o 2 4 2 1498.36 1420.53 160.49 o 3 4 2 314.18 341.30 11.32 o 4 4 2 508.23 746.12 37.53 o 5 4 2 267.89 290.26 23.12 o -4 5 2 776.59 848.47 16.17 o -3 5 2 486.31 536.64 39.34 o -2 5 2 1185.07 1179.07 22.53 o -1 5 2 432.53 418.11 8.13 o 0 5 2 5.58 42.36 5.57 o 1 5 2 462.45 427.74 15.15 o 2 5 2 1259.10 1306.80 67.33 o 3 5 2 484.12 465.81 16.72 o 4 5 2 764.84 892.66 26.75 o -3 6 2 238.10 295.71 30.97 o -2 6 2 244.47 413.27 16.18 o -1 6 2 938.39 1011.24 16.96 o 0 6 2 1101.04 996.72 80.44 o 1 6 2 893.46 896.82 24.02 o 2 6 2 238.79 361.81 21.95 o 3 6 2 251.94 283.29 13.22 o 0 7 2 8.26 40.78 12.53 o 1 7 2 68.90 254.60 114.05 o 1 0 3 699.71 749.06 42.99 o 2 0 3 668.64 903.34 12.24 o 3 0 3 2711.48 2938.82 23.01 o 4 0 3 2525.89 2572.80 42.90 o 5 0 3 59.64 59.79 5.04 o -5 1 3 660.53 619.49 18.51 o -4 1 3 134.17 174.10 9.48 o -3 1 3 833.97 898.93 16.59 o -2 1 3 877.21 959.63 26.03 o -1 1 3 3179.89 3422.15 24.39 o 0 1 3 1688.27 1730.28 36.98 o 1 1 3 2863.61 2853.72 51.86 o 2 1 3 852.58 910.96 10.05 o 3 1 3 840.10 873.89 14.47 o 4 1 3 147.18 180.21 9.04 o 5 1 3 719.96 757.90 33.35 o -5 2 3 1300.62 1184.30 25.10 o -4 2 3 684.60 716.10 22.88 o -3 2 3 2633.83 2522.31 45.01 o -2 2 3 2927.63 2774.50 147.39 o -1 2 3 260.44 338.02 13.00 o 0 2 3 2606.83 2782.02 93.66 o 1 2 3 302.46 329.34 9.41 o 2 2 3 2977.93 2828.00 23.37 o 3 2 3 2791.40 2714.89 43.25 o 4 2 3 742.16 723.05 18.03 o 5 2 3 1228.92 1126.50 22.99 o -5 3 3 39.07 105.05 53.59 o -4 3 3 438.37 467.35 18.07 o -3 3 3 1401.51 1523.39 132.75 o -2 3 3 802.69 714.25 57.17 o -1 3 3 5886.58 5361.70 97.27 o 0 3 3 312.39 366.53 17.91 o 1 3 3 5956.53 5974.46 43.96 o 2 3 3 832.33 815.26 18.16 o 3 3 3 1530.77 1514.18 101.67 o 4 3 3 396.19 400.69 16.48 o 5 3 3 35.86 134.96 9.19 o -5 4 3 298.58 374.51 17.54 o -4 4 3 911.45 1045.64 68.21 o -3 4 3 923.16 854.90 17.85 o -2 4 3 1243.93 1155.20 19.92 o -1 4 3 1483.51 1315.09 76.12 o 0 4 3 664.28 739.11 18.20 o 1 4 3 1466.14 1610.77 206.98 o 2 4 3 1201.51 1150.18 58.67 o 3 4 3 1001.85 993.62 20.38 o 4 4 3 920.16 1039.00 32.77 o 5 4 3 278.81 327.04 24.82 o -4 5 3 13.84 144.64 38.70 o -3 5 3 461.72 608.60 69.62 o -2 5 3 695.62 686.93 37.26 o -1 5 3 251.56 221.82 9.29 o 0 5 3 4257.83 4264.15 51.56 o 1 5 3 267.37 234.90 15.82 o 2 5 3 771.36 832.56 42.13 o 3 5 3 468.65 465.74 14.78 o 4 5 3 14.51 180.33 58.15 o -3 6 3 242.27 353.46 58.66 o -2 6 3 356.81 536.50 16.77 o -1 6 3 627.81 689.63 16.21 o 0 6 3 829.06 948.56 36.30 o 1 6 3 596.04 795.90 17.01 o 2 6 3 358.22 387.80 14.42 o 3 6 3 234.88 277.41 10.97 o -1 7 3 858.79 1007.11 59.97 o 0 7 3 0.66 24.71 9.37 o 1 7 3 893.58 1062.45 24.10 o 0 0 4 1907.85 1623.15 17.89 o 1 0 4 1167.59 1525.35 13.82 o 2 0 4 63.12 68.16 3.09 o 3 0 4 1589.94 1706.91 36.44 o 4 0 4 1.10 50.24 7.05 o 5 0 4 777.50 711.08 22.32 o -5 1 4 113.84 182.05 10.55 o -4 1 4 718.26 824.64 20.04 o -3 1 4 654.64 678.48 16.72 o -2 1 4 5128.64 5650.36 71.23 o -1 1 4 6755.29 6882.36 185.36 o 0 1 4 1251.20 1296.89 31.18 o 1 1 4 7170.23 6553.21 76.03 o 2 1 4 5337.01 5732.77 29.78 o 3 1 4 509.77 479.25 13.15 o 4 1 4 663.71 711.41 17.25 o 5 1 4 119.56 144.74 14.26 o -5 2 4 157.75 197.56 26.05 o -4 2 4 1480.70 1527.62 33.38 o -3 2 4 2016.43 2022.11 55.62 o -2 2 4 789.39 823.45 15.58 o -1 2 4 2660.75 2456.28 123.58 o 0 2 4 7878.49 9146.91 88.10 o 1 2 4 2745.91 2552.53 22.46 o 2 2 4 787.21 829.36 16.85 o 3 2 4 1926.84 1961.21 39.55 o 4 2 4 1529.46 1536.72 32.53 o 5 2 4 181.43 198.14 13.18 o -5 3 4 857.10 830.86 48.35 o -4 3 4 127.00 170.90 11.59 o -3 3 4 2038.90 1891.50 31.55 o -2 3 4 462.42 496.10 13.21 o -1 3 4 849.78 868.64 19.21 o 0 3 4 1683.82 1560.65 27.21 o 1 3 4 866.07 892.06 17.63 o 2 3 4 521.15 500.98 14.88 o 3 3 4 2019.34 1818.19 66.39 o 4 3 4 157.12 174.50 11.14 o 5 3 4 858.93 884.30 57.82 o -5 4 4 167.95 184.74 12.53 o -4 4 4 733.78 852.91 24.29 o -3 4 4 284.65 288.49 12.04 o -2 4 4 2105.28 1984.04 47.71 o -1 4 4 1761.13 1754.84 112.77 o 0 4 4 1669.33 1642.52 27.14 o 1 4 4 1673.56 1579.45 30.66 o 2 4 4 1918.10 1677.82 105.25 o 3 4 4 263.65 300.93 11.62 o 4 4 4 707.50 841.14 40.42 o 5 4 4 197.74 226.42 13.13 o -4 5 4 1074.31 1162.65 18.78 o -3 5 4 415.09 703.69 51.13 o -2 5 4 289.96 346.71 11.87 o -1 5 4 1224.11 1148.78 25.18 o 0 5 4 86.14 124.81 8.15 o 1 5 4 1238.80 1108.07 15.33 o 2 5 4 231.84 207.76 29.46 o 3 5 4 448.30 480.14 14.18 o 4 5 4 1067.32 1172.68 103.97 o -3 6 4 398.38 491.60 55.07 o -2 6 4 426.11 585.55 19.41 o -1 6 4 430.04 513.18 20.79 o 0 6 4 616.67 761.77 51.76 o 1 6 4 468.99 458.47 24.47 o 2 6 4 417.51 472.75 57.74 o 3 6 4 451.60 518.91 13.85 o -1 7 4 71.77 235.77 35.51 o 0 7 4 123.50 154.47 12.53 o 1 7 4 69.90 183.97 66.87 o 1 0 5 84.95 74.65 3.52 o 2 0 5 1700.67 2046.49 21.72 o 3 0 5 1297.01 1465.11 24.27 o 4 0 5 1296.05 1411.14 32.24 o 5 0 5 55.99 75.92 7.11 o -5 1 5 1293.38 1286.32 23.54 o -4 1 5 1233.86 1294.13 23.23 o -3 1 5 2286.66 2401.03 50.04 o -2 1 5 1535.28 1502.10 25.21 o -1 1 5 13688.66 14022.08 134.03 o 0 1 5 3241.28 2857.83 246.79 o 1 1 5 13640.37 12808.65 58.22 o 2 1 5 1336.36 1272.32 11.43 o 3 1 5 2197.72 2222.70 37.28 o 4 1 5 1228.81 1216.00 22.69 o 5 1 5 1209.90 1127.29 36.31 o -5 2 5 355.00 372.77 14.25 o -4 2 5 455.61 513.37 19.72 o -3 2 5 1144.33 1157.92 27.18 o -2 2 5 4637.67 4722.75 38.38 o -1 2 5 596.53 630.52 21.42 o 0 2 5 13597.11 15100.96 313.59 o 1 2 5 566.05 554.84 11.69 o 2 2 5 4449.25 4373.71 71.69 o 3 2 5 977.74 932.52 24.88 o 4 2 5 445.60 441.39 12.08 o 5 2 5 405.90 404.98 13.33 o -5 3 5 217.12 263.62 46.20 o -4 3 5 476.55 504.64 18.95 o -3 3 5 1789.44 1563.23 69.66 o -2 3 5 1391.48 1428.18 24.83 o -1 3 5 2635.13 2542.36 44.61 o 0 3 5 166.79 147.36 5.84 o 1 3 5 2551.46 2451.67 28.42 o 2 3 5 1350.60 1258.54 21.34 o 3 3 5 1824.44 1646.45 74.94 o 4 3 5 422.06 379.34 15.89 o 5 3 5 220.55 268.12 11.32 o -5 4 5 182.38 238.94 14.11 o -4 4 5 721.20 738.46 26.61 o -3 4 5 137.27 180.79 7.38 o -2 4 5 1193.59 1065.74 61.19 o -1 4 5 1912.74 1929.03 29.21 o 0 4 5 295.10 290.77 11.82 o 1 4 5 2057.84 2048.20 29.69 o 2 4 5 1123.07 1074.25 34.04 o 3 4 5 174.64 222.48 9.66 o 4 4 5 693.38 754.53 22.83 o 5 4 5 186.80 262.45 14.23 o -4 5 5 72.19 169.96 25.54 o -3 5 5 874.88 894.91 42.52 o -2 5 5 835.52 809.47 25.11 o -1 5 5 186.09 194.35 12.90 o 0 5 5 804.48 803.38 45.83 o 1 5 5 211.97 193.88 8.92 o 2 5 5 883.79 845.54 88.75 o 3 5 5 857.76 849.42 27.64 o 4 5 5 62.28 193.37 62.66 o -3 6 5 469.68 559.62 16.07 o -2 6 5 680.01 750.04 18.28 o -1 6 5 368.73 420.39 17.43 o 0 6 5 803.79 862.31 107.82 o 1 6 5 334.36 373.26 12.60 o 2 6 5 677.57 647.25 28.49 o 3 6 5 455.90 536.06 27.46 o -1 7 5 336.25 387.11 42.14 o 0 7 5 5.62 87.18 64.20 o 1 7 5 338.38 419.63 13.62 o 0 0 6 1280.82 1303.00 17.30 o 1 0 6 4339.15 3910.89 52.45 o 2 0 6 3554.29 3851.77 132.49 o 3 0 6 5025.94 5962.23 59.39 o 4 0 6 696.80 707.18 32.37 o 5 0 6 2165.07 2043.79 52.24 o -5 1 6 518.16 511.73 25.77 o -4 1 6 477.19 481.36 14.47 o -3 1 6 1659.62 1836.77 43.22 o -2 1 6 2442.93 2515.93 51.50 o -1 1 6 5157.58 5509.55 16.83 o 0 1 6 27396.18 24983.09 60.53 o 1 1 6 5060.86 5042.35 25.61 o 2 1 6 2375.85 2580.75 16.32 o 3 1 6 1665.07 1759.74 33.28 o 4 1 6 436.39 423.83 12.02 o 5 1 6 461.67 402.49 22.51 o -5 2 6 48.48 65.92 8.80 o -4 2 6 1914.51 1874.28 29.08 o -3 2 6 262.40 301.48 11.60 o -2 2 6 5642.06 6083.76 42.82 o -1 2 6 1955.48 1918.65 68.58 o 0 2 6 407.76 497.96 7.50 o 1 2 6 2113.95 2284.87 41.92 o 2 2 6 5594.02 6001.97 50.43 o 3 2 6 253.75 273.00 10.72 o 4 2 6 1880.81 1727.43 21.17 o 5 2 6 40.47 76.72 13.70 o -5 3 6 205.46 216.39 11.06 o -4 3 6 386.48 374.99 15.95 o -3 3 6 651.45 625.16 18.35 o -2 3 6 4914.88 5008.40 352.18 o -1 3 6 205.63 197.06 7.14 o 0 3 6 2342.53 2553.96 30.92 o 1 3 6 151.07 126.70 4.48 o 2 3 6 4852.79 4266.01 60.30 o 3 3 6 590.58 583.52 27.37 o 4 3 6 364.80 348.13 15.34 o 5 3 6 205.17 240.71 11.39 o -5 4 6 740.76 802.80 24.80 o -4 4 6 397.03 406.26 15.42 o -3 4 6 793.14 718.41 30.71 o -2 4 6 522.35 548.79 38.61 o -1 4 6 391.47 409.07 12.70 o 0 4 6 1106.61 1213.07 72.40 o 1 4 6 338.86 305.36 9.94 o 2 4 6 525.94 490.55 15.84 o 3 4 6 802.70 805.73 17.86 o 4 4 6 432.73 495.68 24.46 o 5 4 6 728.80 808.61 23.47 o -4 5 6 211.02 232.50 9.85 o -2 5 6 58.90 81.16 6.20 o -1 5 6 1205.81 1107.13 20.21 o 0 5 6 153.17 182.10 7.52 o 1 5 6 1153.91 1067.52 16.45 o 2 5 6 43.08 60.48 6.24 o 3 5 6 122.96 195.90 13.89 o 4 5 6 201.65 233.07 10.66 o -3 6 6 76.87 114.87 7.80 o -2 6 6 164.87 207.54 11.80 o -1 6 6 318.85 390.86 27.10 o 0 6 6 780.79 669.88 18.76 o 1 6 6 264.69 315.38 14.58 o 2 6 6 150.35 191.85 15.90 o 3 6 6 83.59 98.44 5.43 o -1 7 6 140.18 209.73 10.05 o 0 7 6 582.15 679.51 42.91 o 1 7 6 140.23 190.45 9.81 o 1 0 7 12410.88 12924.00 261.15 o 2 0 7 875.80 918.05 15.94 o 3 0 7 3677.15 4008.90 186.14 o 4 0 7 1243.24 1131.59 39.90 o 5 0 7 134.83 193.26 8.97 o -5 1 7 707.46 720.69 20.77 o -4 1 7 1608.16 1527.37 59.00 o -3 1 7 2148.92 2454.16 38.89 o -2 1 7 1110.47 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