#------------------------------------------------------------------------------ #$Date: 2011-10-07 16:37:56 +0300 (Fri, 07 Oct 2011) $ #$Revision: 27934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/16/2231678.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_2231678_Fobs loop_ _publ_author_name 'Wragg, David S.' 'Ahmed, Mohammed A. K.' 'Nilsen, Ola' 'Fjellv\%ag, Helmer' _publ_section_title ; (E)-1-(2-Iodophenyl)-2-phenyldiazene ; _journal_coeditor_code QM2021 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2326 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.6282 _cell_length_b 12.8014 _cell_length_c 18.3116 _exptl_crystal_F_000 592.00 _reflns_d_resolution_high 0.8385 _[local]_cod_data_source_file qm2021Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' AZIDE in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 175.97 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' '-x+1/2, -y, 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 15366.46 19019.64 323.13 o 4 0 0 1482.51 1795.00 55.63 o 1 1 0 41.54 47.93 3.51 o 2 1 0 562.76 557.88 13.22 o 3 1 0 57.58 81.18 6.04 o 4 1 0 0.94 -4.22 5.14 o 5 1 0 54.18 67.38 9.02 o 0 2 0 11107.52 9933.98 189.20 o 1 2 0 18041.96 16932.28 534.89 o 2 2 0 4897.51 4831.68 67.99 o 3 2 0 4200.83 4357.76 65.45 o 4 2 0 574.98 697.24 21.79 o 5 2 0 206.36 203.83 14.12 o 1 3 0 440.66 427.23 11.26 o 2 3 0 106.64 93.02 5.23 o 3 3 0 35.55 37.59 4.75 o 4 3 0 367.67 368.23 17.06 o 5 3 0 0.16 4.97 5.77 o 0 4 0 1011.68 959.77 20.80 o 1 4 0 11607.21 10498.97 145.35 o 2 4 0 75.84 57.06 4.65 o 3 4 0 4515.93 4473.05 72.85 o 4 4 0 22.09 21.99 6.46 o 5 4 0 385.98 361.90 18.92 o 1 5 0 396.61 404.08 8.71 o 2 5 0 26.93 29.09 3.95 o 3 5 0 12.09 0.18 3.99 o 4 5 0 10.01 6.27 5.34 o 5 5 0 23.49 17.99 6.69 o 0 6 0 8982.36 8963.45 156.48 o 1 6 0 6008.82 6066.84 77.40 o 2 6 0 2606.41 2442.64 38.88 o 3 6 0 524.30 544.62 17.20 o 4 6 0 423.61 377.71 19.66 o 5 6 0 44.28 49.69 9.23 o 1 7 0 986.87 1028.43 18.12 o 2 7 0 10.87 2.77 4.03 o 3 7 0 36.98 38.84 5.86 o 4 7 0 75.26 58.50 10.71 o 0 8 0 7452.61 7645.32 137.96 o 1 8 0 239.20 249.05 8.14 o 2 8 0 2888.75 2868.34 50.99 o 3 8 0 251.30 234.13 11.63 o 4 8 0 290.04 314.70 16.45 o 1 9 0 21.04 24.07 4.58 o 2 9 0 0.07 1.57 4.63 o 3 9 0 30.51 31.84 6.63 o 4 9 0 54.25 36.54 7.46 o 0 10 0 435.53 532.65 37.61 o 1 10 0 3175.72 3324.23 67.41 o 2 10 0 561.87 680.14 39.02 o 3 10 0 642.42 600.40 30.56 o 4 10 0 27.47 44.69 8.91 o 1 11 0 160.40 150.81 9.85 o 2 11 0 8.60 32.29 7.69 o 3 11 0 15.36 17.27 7.37 o 0 12 0 1808.99 1973.27 65.18 o 1 12 0 665.11 761.57 36.71 o 2 12 0 170.64 252.93 27.12 o 3 12 0 335.81 327.95 21.72 o 1 13 0 22.41 25.08 5.86 o 2 13 0 3.83 13.01 7.31 o 0 14 0 340.32 391.57 37.11 o 1 14 0 31.29 53.71 10.18 o 2 14 0 215.39 187.11 19.45 o 1 0 1 29631.61 35784.15 1320.22 o 2 0 1 187.15 217.64 7.84 o 3 0 1 7581.94 9355.30 142.55 o 4 0 1 32.16 42.44 6.86 o 5 0 1 439.26 491.00 21.59 o -5 1 1 49.02 62.70 8.74 o -4 1 1 207.83 235.18 12.30 o -3 1 1 197.38 217.46 9.89 o -2 1 1 492.56 496.35 19.83 o -1 1 1 2653.28 2749.73 58.42 o 0 1 1 158.59 184.35 5.19 o 1 1 1 2518.89 2547.90 45.11 o 2 1 1 515.82 552.12 14.29 o 3 1 1 181.81 190.64 7.93 o 4 1 1 193.98 217.77 13.07 o 5 1 1 49.54 51.85 8.68 o -5 2 1 242.38 266.98 16.03 o -4 2 1 1176.53 1216.11 30.42 o -3 2 1 1367.87 1388.54 27.53 o -2 2 1 8023.79 7913.02 140.93 o -1 2 1 10461.04 10594.03 282.01 o 0 2 1 19664.52 19213.63 241.36 o 1 2 1 11455.40 11424.53 184.58 o 2 2 1 7833.86 7699.56 115.17 o 3 2 1 1400.02 1390.94 26.53 o 4 2 1 1141.73 1214.72 41.27 o 5 2 1 244.63 282.55 16.56 o -5 3 1 67.58 65.34 9.01 o -4 3 1 66.34 73.16 8.53 o -3 3 1 214.24 204.76 8.74 o -2 3 1 3419.78 3479.17 50.58 o -1 3 1 10307.23 10654.88 131.23 o 0 3 1 6596.71 6578.65 92.19 o 1 3 1 10299.13 10995.21 148.42 o 2 3 1 3306.08 3332.15 50.59 o 3 3 1 220.71 223.01 8.81 o 4 3 1 59.29 63.60 8.32 o 5 3 1 64.12 66.98 9.31 o -5 4 1 86.37 83.60 9.79 o -4 4 1 1337.69 1348.60 36.37 o -3 4 1 22.94 16.79 5.47 o -2 4 1 6405.74 5943.12 74.46 o -1 4 1 1228.51 1241.12 21.40 o 0 4 1 25805.94 25540.79 326.33 o 1 4 1 1186.12 1177.78 21.33 o 2 4 1 6042.01 5574.27 84.36 o 3 4 1 20.41 5.59 6.82 o 4 4 1 1357.07 1395.40 36.64 o 5 4 1 87.71 66.28 9.13 o -5 5 1 9.75 16.56 6.54 o -4 5 1 52.38 45.82 7.55 o -3 5 1 261.86 271.55 12.61 o -2 5 1 649.02 628.74 13.24 o -1 5 1 361.39 343.95 7.89 o 0 5 1 332.43 320.33 8.55 o 1 5 1 359.27 340.65 7.87 o 2 5 1 678.71 654.15 15.38 o 3 5 1 259.38 265.20 12.57 o 4 5 1 55.39 47.17 8.36 o 5 5 1 9.52 8.46 7.12 o -5 6 1 114.40 113.25 10.87 o -4 6 1 267.54 298.44 13.95 o -3 6 1 2229.56 2129.47 39.20 o -2 6 1 2456.72 2591.56 36.80 o -1 6 1 5188.87 4993.37 65.27 o 0 6 1 3133.06 3106.90 42.23 o 1 6 1 5205.68 5059.30 65.28 o 2 6 1 2333.09 2401.14 42.13 o 3 6 1 2245.59 2250.47 47.46 o 4 6 1 262.91 282.34 17.20 o 5 6 1 118.18 108.84 18.28 o -4 7 1 24.03 28.95 6.46 o -3 7 1 119.87 124.66 8.59 o -2 7 1 163.66 153.26 7.11 o -1 7 1 735.97 719.02 14.18 o 0 7 1 29.06 36.43 3.19 o 1 7 1 773.96 725.51 14.13 o 2 7 1 168.41 161.46 6.47 o 3 7 1 117.39 126.35 8.56 o 4 7 1 25.44 16.50 9.19 o -4 8 1 49.49 45.98 6.64 o -3 8 1 1502.48 1483.09 33.58 o -2 8 1 37.16 46.38 5.77 o -1 8 1 4818.25 4842.20 65.31 o 0 8 1 1099.33 1188.33 20.34 o 1 8 1 4901.34 4890.01 65.30 o 2 8 1 37.46 46.21 7.37 o 3 8 1 1481.05 1486.12 33.52 o 4 8 1 46.05 21.21 8.35 o -4 9 1 21.24 19.62 6.77 o -3 9 1 28.71 33.92 6.65 o -2 9 1 403.59 395.52 18.48 o -1 9 1 46.03 55.16 5.56 o 0 9 1 0.65 2.68 3.38 o 1 9 1 59.81 61.87 6.90 o 2 9 1 421.99 401.48 16.35 o 3 9 1 27.49 26.84 6.08 o 4 9 1 18.56 18.01 6.55 o -4 10 1 224.32 206.72 16.30 o -3 10 1 194.39 205.24 29.83 o -2 10 1 1297.58 1257.77 37.23 o -1 10 1 752.30 909.35 40.73 o 0 10 1 2891.50 3044.50 52.17 o 1 10 1 793.23 953.43 22.96 o 2 10 1 1334.41 1278.99 37.60 o 3 10 1 202.91 219.34 15.53 o 4 10 1 235.45 185.28 20.69 o -3 11 1 22.45 17.26 7.58 o -2 11 1 91.70 101.65 10.72 o -1 11 1 41.50 63.55 9.75 o 0 11 1 166.05 185.59 9.46 o 1 11 1 44.30 71.04 7.27 o 2 11 1 84.01 91.89 10.11 o 3 11 1 22.32 39.85 8.47 o -3 12 1 132.55 143.14 20.65 o -2 12 1 468.21 496.96 44.32 o -1 12 1 245.71 369.96 16.96 o 0 12 1 806.92 838.28 32.17 o 1 12 1 249.74 400.75 17.85 o 2 12 1 461.00 446.62 42.80 o 3 12 1 126.57 151.33 14.16 o -2 13 1 32.08 23.39 7.62 o -1 13 1 81.26 84.80 8.37 o 0 13 1 303.72 267.50 14.70 o 1 13 1 75.00 78.64 8.84 o 2 13 1 32.82 22.04 9.98 o -2 14 1 19.13 29.89 7.94 o -1 14 1 221.02 228.74 19.04 o 0 14 1 27.68 47.61 13.82 o 1 14 1 229.65 213.90 14.01 o 2 14 1 19.05 31.97 8.80 o 0 15 1 22.17 23.18 6.59 o 1 0 2 2034.62 2091.26 29.07 o 2 0 2 9574.37 10621.44 237.57 o 3 0 2 833.16 973.09 24.40 o 4 0 2 1341.88 1540.40 38.79 o 5 0 2 49.15 59.61 8.73 o -5 1 2 102.97 116.50 12.25 o -4 1 2 382.77 421.10 16.40 o -3 1 2 443.39 467.45 14.96 o -2 1 2 3510.79 3643.07 68.31 o -1 1 2 2058.39 1971.77 25.71 o 0 1 2 17.94 16.43 1.82 o 1 1 2 1917.69 1820.50 38.63 o 2 1 2 3534.97 3632.80 60.84 o 3 1 2 386.59 431.52 12.40 o 4 1 2 361.19 409.28 16.29 o 5 1 2 101.86 125.33 11.53 o -5 2 2 94.40 122.46 11.21 o -4 2 2 830.53 876.21 25.01 o -3 2 2 1798.75 1773.98 31.94 o -2 2 2 5876.90 6051.48 74.56 o -1 2 2 25911.71 26773.45 294.30 o 0 2 2 949.54 891.05 19.54 o 1 2 2 25369.69 25067.63 404.95 o 2 2 2 5759.50 5847.86 96.45 o 3 2 2 1851.51 1810.00 32.90 o 4 2 2 836.03 928.36 28.30 o 5 2 2 95.44 97.66 10.55 o -5 3 2 94.56 88.78 9.91 o -4 3 2 105.47 121.78 9.08 o -3 3 2 1476.03 1504.34 28.10 o -2 3 2 578.98 624.59 12.52 o -1 3 2 7996.73 7977.26 92.57 o 0 3 2 830.09 744.91 13.96 o 1 3 2 7797.59 7929.79 132.87 o 2 3 2 524.02 570.80 11.74 o 3 3 2 1483.54 1475.33 28.00 o 4 3 2 98.67 111.61 9.87 o 5 3 2 96.59 102.56 10.81 o -5 4 2 279.81 268.86 16.21 o -4 4 2 84.12 66.09 8.37 o -3 4 2 2433.25 2463.42 41.18 o -2 4 2 632.69 649.86 13.54 o -1 4 2 11368.30 10734.70 123.61 o 0 4 2 308.57 304.48 7.27 o 1 4 2 11561.19 10732.43 214.78 o 2 4 2 639.19 639.83 13.05 o 3 4 2 2465.37 2449.92 55.12 o 4 4 2 82.04 81.77 8.99 o 5 4 2 296.16 308.30 23.97 o -5 5 2 96.88 80.82 8.71 o -4 5 2 163.61 151.50 11.05 o -3 5 2 1013.55 1030.84 20.92 o -2 5 2 3787.20 3966.77 53.98 o -1 5 2 1206.28 1085.32 17.53 o 0 5 2 240.81 233.79 6.77 o 1 5 2 1168.84 1090.29 17.41 o 2 5 2 3770.79 3953.27 78.03 o 3 5 2 999.79 989.55 26.99 o 4 5 2 167.09 139.01 13.48 o 5 5 2 94.52 86.48 11.49 o -5 6 2 27.80 29.02 6.71 o -4 6 2 794.25 789.27 23.80 o -3 6 2 676.68 695.14 18.12 o -2 6 2 2554.36 2549.86 40.81 o -1 6 2 2836.78 2741.04 42.66 o 0 6 2 6518.20 6385.82 85.59 o 1 6 2 3068.43 2997.41 42.86 o 2 6 2 2698.94 2636.49 44.37 o 3 6 2 646.09 675.45 22.00 o 4 6 2 787.62 756.65 29.35 o 5 6 2 27.35 17.75 8.07 o -4 7 2 284.57 282.81 15.01 o -3 7 2 66.46 67.08 6.80 o -2 7 2 1939.95 1962.00 33.66 o -1 7 2 29.37 25.87 3.76 o 0 7 2 2795.56 2853.70 42.75 o 1 7 2 23.59 26.27 3.10 o 2 7 2 1989.35 1991.59 33.68 o 3 7 2 66.79 63.53 7.72 o 4 7 2 283.87 274.70 20.44 o -4 8 2 303.43 293.57 14.22 o -3 8 2 12.85 10.79 5.33 o -2 8 2 3215.18 3194.93 55.64 o -1 8 2 160.17 175.35 10.02 o 0 8 2 6341.45 6485.50 89.30 o 1 8 2 165.17 171.59 10.71 o 2 8 2 3155.28 3140.76 55.23 o 3 8 2 14.43 26.60 6.41 o 4 8 2 294.41 280.55 17.02 o -4 9 2 81.24 52.09 9.16 o -3 9 2 160.08 156.94 10.95 o -2 9 2 195.50 210.93 11.26 o -1 9 2 589.97 602.98 16.80 o 0 9 2 606.40 682.97 16.04 o 1 9 2 609.51 614.28 15.40 o 2 9 2 195.59 189.66 11.42 o 3 9 2 164.00 149.53 10.78 o 4 9 2 84.12 79.73 9.51 o -4 10 2 24.38 25.08 8.14 o -3 10 2 249.06 245.34 16.42 o -2 10 2 239.23 299.60 24.13 o -1 10 2 2381.93 2412.41 48.79 o 0 10 2 784.67 917.42 34.64 o 1 10 2 2445.35 2484.60 45.08 o 2 10 2 211.59 263.29 13.60 o 3 10 2 251.30 246.50 14.44 o 4 10 2 27.24 21.38 7.03 o -3 11 2 73.55 82.03 10.88 o -2 11 2 11.20 55.92 23.35 o -1 11 2 191.84 223.20 11.95 o 0 11 2 0.31 67.82 23.51 o 1 11 2 198.40 229.18 12.04 o 2 11 2 10.01 46.54 21.43 o 3 11 2 72.83 75.61 10.43 o -3 12 2 244.37 218.52 33.14 o -2 12 2 55.75 119.45 11.65 o -1 12 2 530.46 532.58 19.52 o 0 12 2 89.22 229.19 16.19 o 1 12 2 548.99 575.21 26.89 o 2 12 2 53.77 107.33 15.56 o 3 12 2 228.87 197.47 15.95 o -2 13 2 69.67 73.40 14.49 o -1 13 2 108.05 108.64 9.33 o 0 13 2 15.78 79.34 22.22 o 1 13 2 111.10 127.75 17.70 o 2 13 2 73.77 68.11 10.32 o -2 14 2 123.75 121.74 16.08 o -1 14 2 5.01 16.67 5.86 o 0 14 2 39.30 68.34 8.95 o 1 14 2 6.01 38.66 7.27 o 2 14 2 125.43 119.82 13.80 o 0 15 2 105.26 91.50 10.21 o 1 0 3 11704.50 11514.02 204.82 o 2 0 3 14.36 12.49 3.49 o 3 0 3 1946.03 2107.76 46.10 o 4 0 3 33.86 32.78 6.25 o 5 0 3 75.48 106.39 10.53 o -5 1 3 94.02 102.92 11.23 o -4 1 3 130.81 139.96 9.74 o -3 1 3 3111.96 3271.28 55.09 o -2 1 3 967.63 928.10 15.98 o -1 1 3 11883.90 11680.28 131.03 o 0 1 3 367.77 371.20 20.43 o 1 1 3 11386.44 11109.32 191.33 o 2 1 3 961.86 916.87 23.85 o 3 1 3 3073.83 3250.25 59.20 o 4 1 3 149.95 175.28 11.86 o 5 1 3 108.89 128.12 11.42 o -5 2 3 82.18 72.24 10.50 o -4 2 3 346.93 358.91 15.06 o -3 2 3 1330.57 1368.10 26.23 o -2 2 3 3361.22 3299.67 42.23 o -1 2 3 15065.03 15226.22 173.91 o 0 2 3 11827.53 11636.42 147.28 o 1 2 3 15320.81 15532.68 297.02 o 2 2 3 3384.91 3258.32 53.18 o 3 2 3 1276.79 1337.38 26.23 o 4 2 3 341.09 357.72 16.71 o 5 2 3 87.72 103.57 10.85 o -5 3 3 11.71 14.02 6.53 o -4 3 3 554.05 552.81 18.83 o -3 3 3 218.27 240.13 9.38 o -2 3 3 6709.81 6488.88 79.44 o -1 3 3 2951.65 2931.26 36.26 o 0 3 3 13774.77 13359.49 169.55 o 1 3 3 2817.65 2856.11 51.03 o 2 3 3 6840.92 6635.89 87.89 o 3 3 3 208.34 208.47 10.62 o 4 3 3 559.07 549.77 21.36 o 5 3 3 11.78 15.51 7.03 o -5 4 3 11.04 15.96 5.36 o -4 4 3 489.84 480.55 17.78 o -3 4 3 204.62 207.28 8.43 o -2 4 3 6742.77 6788.21 82.48 o -1 4 3 319.10 318.36 7.48 o 0 4 3 3068.62 2821.80 47.32 o 1 4 3 323.47 326.95 9.44 o 2 4 3 6884.95 6788.91 97.54 o 3 4 3 223.17 255.47 13.19 o 4 4 3 501.50 503.90 22.23 o 5 4 3 12.17 11.64 7.32 o -5 5 3 88.30 81.13 8.86 o -4 5 3 392.54 404.74 16.12 o -3 5 3 820.34 833.73 18.22 o -2 5 3 5440.69 5366.82 71.42 o -1 5 3 6168.67 6114.77 77.87 o 0 5 3 10098.66 10288.90 133.34 o 1 5 3 6240.18 6241.91 89.27 o 2 5 3 5541.97 5420.66 80.20 o 3 5 3 762.19 772.14 25.66 o 4 5 3 402.42 388.91 19.69 o 5 5 3 78.62 70.00 10.81 o -5 6 3 62.08 38.49 9.99 o -4 6 3 273.92 268.91 13.16 o -3 6 3 590.50 583.19 14.81 o -2 6 3 495.46 488.89 13.25 o -1 6 3 2644.64 2446.44 34.61 o 0 6 3 1871.15 1854.15 29.10 o 1 6 3 2608.04 2409.93 34.36 o 2 6 3 552.07 529.10 15.79 o 3 6 3 563.77 571.02 20.20 o 4 6 3 257.86 241.71 15.95 o 5 6 3 60.12 58.60 21.49 o -4 7 3 54.77 44.49 6.40 o -3 7 3 919.93 921.04 22.38 o -2 7 3 47.63 41.83 5.63 o -1 7 3 6004.56 6159.37 84.40 o 0 7 3 11.87 14.09 3.71 o 1 7 3 5888.40 6098.79 79.10 o 2 7 3 57.13 52.02 4.46 o 3 7 3 1005.05 1007.55 28.18 o 4 7 3 54.19 41.15 14.98 o -4 8 3 52.15 44.93 6.74 o -3 8 3 245.94 275.87 12.53 o -2 8 3 222.17 244.36 10.65 o -1 8 3 3327.51 3417.78 56.03 o 0 8 3 114.29 131.82 7.45 o 1 8 3 3349.33 3402.93 51.97 o 2 8 3 196.00 202.99 9.77 o 3 8 3 224.80 226.48 13.15 o 4 8 3 49.73 38.93 10.11 o -4 9 3 103.88 96.43 9.93 o -3 9 3 195.83 211.98 12.61 o -2 9 3 911.33 938.74 26.04 o -1 9 3 917.87 932.84 22.22 o 0 9 3 514.83 562.58 14.30 o 1 9 3 919.37 968.32 20.94 o 2 9 3 934.11 937.61 27.01 o 3 9 3 175.86 188.82 12.43 o 4 9 3 102.90 92.01 9.94 o -4 10 3 69.19 66.69 10.30 o -3 10 3 96.50 121.71 15.91 o -2 10 3 719.53 710.79 26.34 o -1 10 3 7.86 20.99 8.46 o 0 10 3 976.08 1029.86 21.82 o 1 10 3 15.72 37.06 7.94 o 2 10 3 713.00 690.46 23.26 o 3 10 3 95.54 114.98 10.27 o 4 10 3 67.14 71.55 9.48 o -3 11 3 13.03 31.05 15.73 o -2 11 3 401.97 381.68 35.13 o -1 11 3 92.18 139.14 21.41 o 0 11 3 781.45 793.49 22.64 o 1 11 3 92.40 124.16 17.96 o 2 11 3 378.54 378.54 19.23 o 3 11 3 13.69 29.18 10.38 o -3 12 3 15.76 30.37 10.74 o -2 12 3 255.19 222.55 16.75 o -1 12 3 101.02 135.02 9.55 o 0 12 3 632.91 646.34 21.22 o 1 12 3 102.77 142.02 15.45 o 2 12 3 262.86 245.38 15.94 o 3 12 3 17.45 26.39 8.33 o -2 13 3 62.00 57.97 10.54 o -1 13 3 273.64 275.19 15.88 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