#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013155.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_2013155_Fobs loop_ _publ_author_name 'Strauss, Laura H.' 'Abzianidze, Victoria V.' 'Berestovitskaya, Valentina M.' 'Efremova, Irina E.' _publ_section_title ; 5-Bromo-2,3-dihydro-4-methyl-3-nitrothiophene 1,1-dioxide ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o177 _journal_page_last o178 _journal_volume 59 _journal_year 2003 _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 115.123 _cell_angle_gamma 90.000 _cell_length_a 5.0733 _cell_length_b 18.4646 _cell_length_c 10.0289 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7720 _[local]_cod_data_source_file ga1005Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.59 _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 1 0 0 2295.82 2321.24 55.80 o 2 0 0 35.29 50.15 3.90 o 3 0 0 42.45 47.79 6.96 o 4 0 0 156.05 143.79 10.83 o 5 0 0 66.56 41.13 14.47 o 1 1 0 7631.79 7530.09 145.82 o 2 1 0 3832.78 3740.89 76.98 o 3 1 0 259.40 312.80 8.91 o 4 1 0 133.80 139.35 11.02 o 5 1 0 209.21 192.77 14.10 o 1 2 0 686.81 693.15 16.80 o 2 2 0 762.42 701.71 14.82 o 3 2 0 678.81 672.58 15.59 o 4 2 0 703.61 711.66 18.44 o 5 2 0 167.48 195.04 17.08 o 1 3 0 1032.75 1007.72 20.62 o 2 3 0 2257.94 2327.80 43.77 o 3 3 0 6356.41 6600.72 132.44 o 4 3 0 4732.90 5196.60 120.34 o 5 3 0 45.62 56.31 12.16 o 0 4 0 9470.52 8690.79 327.10 o 1 4 0 2926.66 2791.86 52.30 o 2 4 0 3727.55 3514.29 80.92 o 3 4 0 750.87 776.68 17.77 o 4 4 0 636.57 643.01 24.23 o 5 4 0 836.23 824.47 29.35 o 1 5 0 25.56 28.02 2.86 o 2 5 0 567.28 535.12 16.28 o 3 5 0 1582.03 1540.09 30.70 o 4 5 0 528.65 534.67 15.59 o 5 5 0 46.52 63.24 12.36 o 0 6 0 19153.56 18012.77 576.10 o 1 6 0 605.37 603.86 11.52 o 2 6 0 36.21 35.26 5.48 o 3 6 0 78.78 106.05 7.49 o 4 6 0 180.89 160.31 9.19 o 5 6 0 1.42 -7.38 7.54 o 1 7 0 2814.70 2846.97 52.58 o 2 7 0 3521.82 3438.77 70.23 o 3 7 0 1504.69 1519.57 64.59 o 4 7 0 1505.92 1619.35 40.88 o 5 7 0 134.88 152.85 13.95 o 0 8 0 7256.77 7210.04 207.32 o 1 8 0 2310.67 2167.36 37.66 o 2 8 0 1037.48 1024.72 20.53 o 3 8 0 35.09 41.79 4.96 o 4 8 0 70.86 68.01 7.53 o 5 8 0 171.97 170.99 16.89 o 1 9 0 0.21 11.73 3.51 o 2 9 0 498.53 496.59 10.22 o 3 9 0 29.64 85.90 14.01 o 4 9 0 33.09 40.42 7.58 o 5 9 0 183.27 153.98 15.37 o 0 10 0 9093.37 9316.24 303.33 o 1 10 0 1565.78 1544.77 28.53 o 2 10 0 1522.50 1545.43 32.14 o 3 10 0 107.59 93.55 5.77 o 4 10 0 85.75 64.24 8.75 o 5 10 0 8.09 -2.34 29.10 o 1 11 0 1322.80 1323.74 24.49 o 2 11 0 3653.28 3719.97 70.02 o 3 11 0 341.70 342.23 9.40 o 4 11 0 255.59 235.03 10.70 o 5 11 0 158.93 137.68 27.96 o 0 12 0 4403.87 4755.75 130.04 o 1 12 0 1907.08 1860.99 38.14 o 2 12 0 106.53 103.32 5.96 o 3 12 0 17.16 20.12 6.99 o 4 12 0 3.40 -0.90 7.09 o 5 12 0 19.04 -17.65 17.65 o 1 13 0 896.75 902.36 19.56 o 2 13 0 55.08 50.42 5.82 o 3 13 0 717.84 671.19 28.21 o 4 13 0 481.82 498.51 19.42 o 0 14 0 29.05 24.83 10.09 o 1 14 0 875.36 838.72 18.07 o 2 14 0 2627.54 2670.01 55.60 o 3 14 0 83.97 77.58 14.78 o 4 14 0 253.58 253.61 21.26 o 1 15 0 12.76 5.42 5.96 o 2 15 0 622.28 610.47 16.08 o 3 15 0 2568.25 2690.03 61.41 o 4 15 0 627.75 613.50 36.02 o 0 16 0 1516.01 1641.95 63.75 o 1 16 0 260.91 229.00 16.12 o 2 16 0 227.55 195.48 22.53 o 3 16 0 144.76 147.43 13.50 o 4 16 0 324.00 253.31 20.09 o 1 17 0 550.68 562.56 16.53 o 2 17 0 620.47 612.13 25.46 o 3 17 0 86.99 94.65 10.02 o 4 17 0 7.96 -8.68 15.88 o 0 18 0 2185.82 2540.69 78.62 o 1 18 0 1402.07 1485.63 35.02 o 2 18 0 188.05 193.05 19.18 o 3 18 0 242.58 220.94 17.58 o 1 19 0 1217.50 1309.68 34.20 o 2 19 0 286.83 290.39 15.78 o 3 19 0 39.69 58.25 17.08 o 0 20 0 277.91 320.12 18.02 o 1 20 0 41.03 19.67 10.42 o 2 20 0 372.50 395.42 20.78 o 3 20 0 28.63 28.43 29.39 o 1 21 0 28.60 19.85 12.43 o 2 21 0 59.39 44.23 14.37 o 0 22 0 30.74 16.40 27.59 o 1 22 0 413.49 423.81 26.81 o 2 22 0 386.38 431.36 23.67 o 1 23 0 0.63 -35.89 35.89 o -6 1 1 121.44 113.82 18.68 o -5 1 1 227.33 232.23 14.14 o -4 1 1 304.61 294.58 10.58 o -3 1 1 1148.10 1230.00 26.37 o -2 1 1 2657.02 2699.35 54.29 o -1 1 1 10537.32 10277.53 219.08 o 0 1 1 704.99 276.73 65.33 o 1 1 1 11382.97 11113.94 232.50 o 2 1 1 2455.88 2426.09 48.70 o 3 1 1 1165.28 1191.84 26.16 o 4 1 1 68.06 51.77 9.30 o 5 1 1 135.37 134.68 15.30 o -6 2 1 13.30 -16.79 16.79 o -5 2 1 367.24 382.89 16.68 o -4 2 1 367.66 386.99 17.02 o -3 2 1 4048.73 4138.93 92.77 o -2 2 1 4566.72 4381.31 88.56 o -1 2 1 19180.44 18525.38 355.80 o 0 2 1 1669.27 1312.42 325.96 o 1 2 1 389.37 378.22 7.01 o 2 2 1 2542.09 2554.68 54.37 o 3 2 1 3409.81 3483.04 71.90 o 4 2 1 1155.90 1201.11 27.99 o 5 2 1 396.81 432.11 22.80 o -6 3 1 19.72 23.61 19.00 o -5 3 1 189.69 227.35 25.09 o -4 3 1 381.05 353.41 11.39 o -3 3 1 505.55 548.92 23.21 o -2 3 1 2.38 0.36 2.19 o -1 3 1 8704.08 8128.96 136.38 o 0 3 1 1567.00 1564.22 26.79 o 1 3 1 2600.43 2585.69 50.93 o 2 3 1 1058.03 1004.62 22.62 o 3 3 1 987.45 967.01 20.84 o 4 3 1 98.10 104.78 10.11 o 5 3 1 18.55 31.74 17.45 o -6 4 1 2.07 -23.62 24.34 o -5 4 1 461.46 461.87 19.38 o -4 4 1 201.53 233.91 15.57 o -3 4 1 57.93 115.44 12.93 o -2 4 1 706.94 747.57 15.47 o -1 4 1 2518.01 2428.11 42.18 o 0 4 1 3397.65 3304.24 58.03 o 1 4 1 864.65 858.76 16.72 o 2 4 1 1424.32 1387.36 32.23 o 3 4 1 644.64 644.86 14.97 o 4 4 1 40.70 27.04 10.20 o 5 4 1 10.75 5.96 13.48 o -6 5 1 255.12 219.06 22.97 o -5 5 1 593.17 628.97 22.90 o -4 5 1 66.67 74.08 5.77 o -3 5 1 3.96 -0.28 4.79 o -2 5 1 849.19 842.56 16.02 o -1 5 1 8180.85 8121.46 134.83 o 0 5 1 3098.51 2998.92 51.21 o 1 5 1 8053.00 7819.46 146.42 o 2 5 1 5456.30 5510.72 112.69 o 3 5 1 27.33 45.97 5.57 o 4 5 1 101.60 104.37 12.83 o 5 5 1 206.08 199.88 16.68 o -5 6 1 445.04 455.45 21.97 o -4 6 1 1818.89 1868.35 40.61 o -3 6 1 1691.82 1796.52 48.33 o -2 6 1 2474.34 2350.12 41.04 o -1 6 1 13321.44 13259.34 206.89 o 0 6 1 5884.40 5440.06 98.11 o 1 6 1 264.69 276.55 6.39 o 2 6 1 785.27 719.13 15.70 o 3 6 1 2959.77 3108.85 60.97 o 4 6 1 1097.33 1091.20 30.00 o 5 6 1 6.46 18.24 12.46 o -5 7 1 45.52 61.85 15.48 o -4 7 1 409.91 398.29 20.09 o -3 7 1 342.30 337.21 10.89 o -2 7 1 81.28 90.36 3.73 o -1 7 1 1673.30 1581.29 28.43 o 0 7 1 4685.22 4682.44 90.87 o 1 7 1 702.72 673.22 14.92 o 2 7 1 54.27 45.46 4.30 o 3 7 1 278.79 247.17 16.11 o 4 7 1 189.65 198.41 16.30 o 5 7 1 182.39 171.26 16.45 o -5 8 1 61.89 75.78 10.95 o -4 8 1 354.15 337.63 10.11 o -3 8 1 3588.40 3814.24 75.70 o -2 8 1 610.68 560.03 11.59 o -1 8 1 203.85 191.84 10.13 o 0 8 1 142.93 150.18 6.78 o 1 8 1 171.65 155.50 5.55 o 2 8 1 1459.94 1541.47 32.86 o 3 8 1 45.84 58.12 6.62 o 4 8 1 362.04 338.97 14.84 o 5 8 1 537.70 554.44 27.08 o -5 9 1 312.16 301.87 17.93 o -4 9 1 1208.70 1190.06 25.04 o -3 9 1 566.04 535.24 12.29 o -2 9 1 448.38 426.67 13.32 o -1 9 1 8194.50 7939.75 147.74 o 0 9 1 4432.28 4127.57 76.19 o 1 9 1 5515.11 5632.95 104.00 o 2 9 1 1380.40 1419.23 27.88 o 3 9 1 2151.42 2167.57 60.00 o 4 9 1 151.08 155.33 9.74 o 5 9 1 17.05 34.52 13.58 o -5 10 1 72.88 64.78 17.54 o -4 10 1 139.11 129.54 14.16 o -3 10 1 1634.99 1639.66 33.69 o -2 10 1 1868.37 1874.00 44.66 o -1 10 1 1730.36 1694.93 29.39 o 0 10 1 1813.21 1906.01 35.89 o 1 10 1 338.06 334.78 8.65 o 2 10 1 7.44 2.41 6.77 o 3 10 1 476.00 486.18 11.79 o 4 10 1 1126.30 1092.44 33.55 o 5 10 1 219.96 197.81 20.64 o -5 11 1 50.94 32.11 12.35 o -4 11 1 206.21 191.46 8.94 o -3 11 1 275.95 274.20 8.40 o -2 11 1 45.78 45.36 5.33 o -1 11 1 1.80 6.31 3.72 o 0 11 1 136.69 131.47 6.03 o 1 11 1 151.45 140.43 6.69 o 2 11 1 327.62 343.47 14.08 o 3 11 1 153.41 135.05 6.82 o 4 11 1 69.31 68.57 9.37 o 5 11 1 11.14 22.78 22.49 o -5 12 1 311.16 300.21 24.54 o -4 12 1 475.41 500.73 13.63 o -3 12 1 1151.22 1157.83 29.65 o -2 12 1 352.37 333.91 9.10 o -1 12 1 1938.43 1858.47 35.16 o 0 12 1 1248.89 1267.86 26.10 o 1 12 1 17.17 20.23 5.67 o 2 12 1 1328.77 1304.49 25.05 o 3 12 1 880.24 884.25 20.11 o 4 12 1 151.79 149.98 10.19 o -5 13 1 287.00 239.50 33.90 o -4 13 1 67.31 58.17 7.86 o -3 13 1 77.98 70.87 8.87 o -2 13 1 42.50 44.80 6.68 o -1 13 1 174.61 170.34 5.95 o 0 13 1 5406.86 5781.89 105.82 o 1 13 1 4428.69 4583.99 80.03 o 2 13 1 1041.88 1014.19 22.48 o 3 13 1 93.15 89.89 14.00 o 4 13 1 40.40 5.88 21.00 o -5 14 1 0.71 -16.90 16.90 o -4 14 1 294.75 288.13 13.18 o -3 14 1 43.15 53.75 11.91 o -2 14 1 361.31 350.64 20.16 o -1 14 1 257.06 263.76 7.94 o 0 14 1 238.57 263.41 8.86 o 1 14 1 71.92 73.06 5.77 o 2 14 1 117.48 122.48 16.56 o 3 14 1 306.24 267.67 14.68 o 4 14 1 163.68 154.82 19.54 o -4 15 1 35.09 31.36 11.52 o -3 15 1 13.84 12.66 7.75 o -2 15 1 164.16 130.90 7.98 o -1 15 1 257.67 251.94 13.80 o 0 15 1 188.37 193.71 7.69 o 1 15 1 371.86 377.61 13.11 o 2 15 1 13.58 19.51 8.41 o 3 15 1 158.13 154.03 11.46 o 4 15 1 11.55 22.57 18.95 o -4 16 1 130.86 130.75 17.91 o -3 16 1 1338.04 1454.47 37.93 o -2 16 1 847.92 806.20 23.21 o -1 16 1 588.77 586.21 14.06 o 0 16 1 264.50 254.69 9.45 o 1 16 1 1.29 3.59 7.29 o 2 16 1 311.14 299.20 15.02 o 3 16 1 242.10 221.13 14.84 o 4 16 1 440.33 388.34 26.30 o -4 17 1 56.72 49.26 17.50 o -3 17 1 13.34 10.97 13.39 o -2 17 1 11.48 11.90 7.29 o -1 17 1 274.16 311.10 10.07 o 0 17 1 1698.67 1858.88 46.45 o 1 17 1 613.63 620.90 20.42 o 2 17 1 660.73 632.93 17.45 o 3 17 1 6.47 13.51 12.60 o -4 18 1 52.93 20.40 40.89 o -3 18 1 24.99 -4.30 11.13 o -2 18 1 244.10 229.14 11.58 o -1 18 1 0.66 6.49 6.77 o 0 18 1 255.93 240.09 10.99 o 1 18 1 5.41 8.52 8.17 o 2 18 1 30.77 40.01 9.13 o 3 18 1 36.19 34.62 14.23 o -3 19 1 0.02 -12.65 13.45 o -2 19 1 7.96 14.17 9.47 o -1 19 1 432.29 421.23 13.52 o 0 19 1 418.08 439.03 13.73 o 1 19 1 381.11 373.39 16.15 o 2 19 1 73.77 71.00 11.68 o 3 19 1 160.75 148.29 27.21 o -3 20 1 763.99 832.40 40.58 o -2 20 1 506.68 506.28 36.48 o -1 20 1 81.61 89.39 18.42 o 0 20 1 1.30 6.89 10.51 o 1 20 1 36.42 22.27 10.61 o 2 20 1 263.89 277.37 21.13 o 3 20 1 27.33 36.86 25.26 o -3 21 1 88.76 103.49 23.80 o -2 21 1 35.38 58.23 23.90 o -1 21 1 235.11 256.47 20.44 o 0 21 1 304.19 305.88 20.33 o 1 21 1 98.31 106.46 12.69 o 2 21 1 48.15 41.20 18.13 o -2 22 1 91.60 119.96 36.74 o -1 22 1 53.13 55.27 18.24 o 0 22 1 122.28 113.52 22.24 o 1 22 1 4.12 4.33 19.91 o 2 22 1 0.03 11.62 18.84 o -1 23 1 5.00 -21.54 21.54 o 0 23 1 286.17 288.07 25.17 o 1 23 1 392.69 413.65 28.38 o -6 0 2 99.93 131.25 33.83 o -5 0 2 877.10 928.94 44.45 o -4 0 2 3914.01 4423.29 173.81 o -3 0 2 615.91 634.32 18.89 o -2 0 2 0.42 19.88 7.90 o -1 0 2 4327.86 4039.87 144.22 o 0 0 2 1741.73 1740.94 46.94 o 1 0 2 1124.69 1182.45 31.75 o 2 0 2 9274.10 9332.64 287.42 o 3 0 2 5121.18 5356.79 139.28 o 4 0 2 2.62 58.24 15.44 o 5 0 2 170.75 227.49 40.12 o -6 1 2 3.09 8.69 12.70 o -5 1 2 124.43 118.27 11.28 o -4 1 2 659.65 622.07 17.28 o -3 1 2 5577.13 5840.67 113.63 o -2 1 2 12633.78 12903.08 249.68 o -1 1 2 94.64 81.47 2.09 o 0 1 2 13.01 27.23 2.35 o 1 1 2 33.10 19.22 2.71 o 2 1 2 822.41 891.47 22.41 o 3 1 2 1604.03 1671.70 29.79 o 4 1 2 3236.16 3492.84 82.35 o 5 1 2 410.29 409.44 29.33 o -6 2 2 144.49 178.22 26.36 o -5 2 2 2.68 15.43 9.63 o -4 2 2 561.63 541.12 21.65 o -3 2 2 363.26 412.28 9.53 o -2 2 2 269.20 225.50 5.21 o -1 2 2 819.00 750.67 12.65 o 0 2 2 4754.61 4935.48 81.65 o 1 2 2 11242.71 11683.33 236.96 o 2 2 2 54.49 71.79 4.15 o 3 2 2 363.23 338.08 9.94 o 4 2 2 3.66 7.97 10.28 o 5 2 2 245.60 234.12 20.50 o -6 3 2 0.31 18.70 22.14 o -5 3 2 108.17 141.39 10.61 o -4 3 2 198.15 189.33 12.47 o -3 3 2 525.79 491.45 14.49 o -2 3 2 2372.60 2175.28 41.55 o -1 3 2 22478.60 20859.25 399.78 o 0 3 2 4663.30 4634.82 82.78 o 1 3 2 49.65 47.23 3.46 o 2 3 2 1157.25 1112.03 24.36 o 3 3 2 28.99 27.99 5.20 o 4 3 2 413.95 406.88 19.26 o 5 3 2 113.98 152.61 17.17 o -6 4 2 444.29 471.59 34.13 o -5 4 2 328.91 327.65 13.34 o -4 4 2 172.42 166.90 6.96 o -3 4 2 14.92 28.24 3.64 o -2 4 2 1523.63 1554.65 27.08 o -1 4 2 1212.87 1241.32 23.47 o 0 4 2 23589.65 24721.87 475.59 o 1 4 2 14711.97 14983.63 271.34 o 2 4 2 4305.37 4418.72 90.87 o 3 4 2 688.72 689.64 15.86 o 4 4 2 40.65 15.70 8.77 o 5 4 2 327.30 315.41 23.52 o -6 5 2 0.29 7.14 17.37 o -5 5 2 387.17 363.48 14.15 o -4 5 2 103.48 100.06 5.89 o -3 5 2 16.56 64.86 13.29 o -2 5 2 904.64 844.98 23.01 o -1 5 2 1701.93 1512.90 22.47 o 0 5 2 3156.07 3046.44 53.39 o 1 5 2 572.18 656.10 21.86 o 2 5 2 1890.74 1960.24 40.64 o 3 5 2 54.28 62.76 8.98 o 4 5 2 9.17 12.59 17.18 o 5 5 2 18.47 35.37 16.60 o -6 6 2 14.25 30.95 17.14 o -5 6 2 58.85 53.09 8.97 o -4 6 2 1112.77 1139.73 24.08 o -3 6 2 161.02 160.55 8.56 o -2 6 2 145.70 139.74 9.03 o -1 6 2 347.87 336.31 6.52 o 0 6 2 2391.10 2449.61 44.19 o 1 6 2 1202.99 1304.26 25.00 o 2 6 2 572.22 556.73 15.56 o 3 6 2 1106.66 1118.11 33.83 o 4 6 2 4.33 4.96 12.18 o 5 6 2 28.53 12.63 14.21 o -6 7 2 24.90 31.90 17.86 o -5 7 2 2.88 5.94 9.91 o -4 7 2 423.72 407.62 12.05 o -3 7 2 2574.33 2547.08 51.85 o -2 7 2 8858.81 8764.44 151.62 o -1 7 2 2549.00 2317.64 47.01 o 0 7 2 1551.22 1548.50 29.92 o 1 7 2 515.85 530.92 10.79 o 2 7 2 198.15 224.13 7.87 o 3 7 2 637.10 600.75 21.88 o 4 7 2 1457.35 1444.67 44.90 o 5 7 2 437.23 425.26 22.09 o -5 8 2 270.79 262.75 11.80 o -4 8 2 388.63 406.49 11.12 o -3 8 2 830.09 814.42 17.77 o -2 8 2 7.86 12.54 5.49 o -1 8 2 5077.50 5087.18 121.30 o 0 8 2 2250.80 2248.11 40.60 o 1 8 2 2233.69 2157.04 38.48 o 2 8 2 3704.39 3882.90 73.32 o 3 8 2 898.57 906.24 39.06 o 4 8 2 1.02 15.63 10.82 o 5 8 2 1.83 7.60 21.69 o -5 9 2 18.34 24.32 8.74 o -4 9 2 228.22 231.13 17.19 o -3 9 2 0.04 16.53 7.86 o -2 9 2 7.07 15.04 4.41 o -1 9 2 167.73 166.14 7.63 o 0 9 2 278.73 283.17 9.78 o 1 9 2 125.45 121.81 7.94 o 2 9 2 63.40 61.40 6.26 o 3 9 2 86.36 91.39 7.68 o 4 9 2 19.40 7.50 12.80 o 5 9 2 16.31 -11.07 20.30 o -5 10 2 61.94 49.97 11.39 o -4 10 2 1041.17 1045.04 25.53 o -3 10 2 4.23 21.93 4.33 o -2 10 2 65.56 69.14 4.64 o -1 10 2 15.09 17.58 5.58 o 0 10 2 1134.83 1108.13 19.43 o 1 10 2 2032.89 2077.99 37.65 o 2 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