#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214754.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_2214754_Fobs loop_ _publ_author_name 'Gao, Yu-Xiang' 'Wang, Li-Bin' 'Hao, Xiang-Rong' _publ_section_title ; Poly[chlorido-\m~3~-1,2,4-triazolato-iron(II)] ; _journal_coeditor_code IM2027 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2232 _journal_volume 63 _journal_year 2007 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.491 _cell_angle_gamma 90.000 _cell_length_a 6.2016 _cell_length_b 9.6708 _cell_length_c 8.9471 _exptl_crystal_F_000 312.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file im2027Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' z in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 110.24 _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+1/2' '-x, -y, -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 0 158.74 21.10 1.85 o 4 0 0 321.25 366.94 9.65 o 6 0 0 45.44 58.26 7.69 o 1 1 0 7328.69 7745.95 257.47 o 2 1 0 105.29 154.31 3.11 o 3 1 0 2392.16 2263.51 23.13 o 4 1 0 1246.77 1196.65 16.72 o 5 1 0 92.19 84.91 5.29 o 6 1 0 80.17 67.66 5.66 o 7 1 0 0.92 0.38 3.45 o 0 2 0 1789.97 2068.72 26.88 o 1 2 0 8612.00 8123.90 104.51 o 2 2 0 1326.57 1340.90 14.07 o 3 2 0 1005.26 1106.67 13.09 o 4 2 0 158.05 150.18 5.05 o 5 2 0 753.54 770.99 15.59 o 6 2 0 0.31 1.48 2.88 o 7 2 0 372.82 367.69 14.49 o 1 3 0 446.32 334.87 5.98 o 2 3 0 2860.81 2899.46 23.95 o 3 3 0 965.82 846.62 15.95 o 4 3 0 2426.66 2406.74 29.06 o 5 3 0 91.56 91.48 5.55 o 6 3 0 380.28 323.47 18.49 o 7 3 0 0.14 -3.16 3.16 o 0 4 0 888.05 995.07 15.74 o 1 4 0 2602.22 2365.66 28.48 o 2 4 0 1068.76 992.78 12.19 o 3 4 0 1244.69 1255.51 17.69 o 4 4 0 17.13 20.64 3.89 o 5 4 0 558.67 552.43 13.32 o 6 4 0 5.50 6.66 3.81 o 7 4 0 477.12 503.52 17.65 o 1 5 0 2830.46 2904.38 28.11 o 2 5 0 228.05 160.57 4.43 o 3 5 0 939.86 903.22 14.57 o 4 5 0 2168.49 2236.72 32.04 o 5 5 0 0.45 -1.49 1.95 o 6 5 0 42.78 32.22 4.78 o 0 6 0 5882.06 5878.11 91.58 o 1 6 0 47.50 42.66 3.83 o 2 6 0 1570.62 1651.31 20.84 o 3 6 0 28.32 22.64 3.04 o 4 6 0 116.49 129.90 6.02 o 5 6 0 37.26 33.89 3.89 o 6 6 0 2.98 10.14 3.11 o 1 7 0 1798.84 1879.86 23.13 o 2 7 0 192.24 205.91 5.83 o 3 7 0 986.36 975.33 18.25 o 4 7 0 87.20 82.85 6.84 o 5 7 0 3.33 2.78 2.25 o 6 7 0 81.64 83.89 6.28 o 0 8 0 1177.69 1238.03 27.28 o 1 8 0 39.50 35.62 3.72 o 2 8 0 234.42 236.88 8.69 o 3 8 0 814.77 826.54 17.02 o 4 8 0 104.11 108.11 6.75 o 5 8 0 355.84 342.57 13.68 o 1 9 0 0.31 -1.56 1.56 o 2 9 0 471.19 476.14 13.69 o 3 9 0 154.79 167.11 10.01 o 4 9 0 469.80 404.14 12.52 o 0 10 0 5.35 10.39 3.82 o 1 10 0 299.40 329.19 9.68 o 2 10 0 360.16 375.31 12.80 o 3 10 0 294.17 268.28 14.41 o 4 10 0 1.33 -2.68 2.68 o 1 11 0 443.76 466.14 12.39 o 2 11 0 56.31 54.73 6.78 o -7 0 1 831.00 840.17 27.20 o -5 0 1 1034.65 1069.23 26.96 o -3 0 1 1326.11 1320.30 21.53 o -1 0 1 2750.72 2365.55 31.06 o 1 0 1 3946.21 4311.78 59.69 o 3 0 1 1037.12 1291.61 24.26 o 5 0 1 1853.99 1888.14 40.75 o 7 0 1 534.49 548.18 22.12 o -7 1 1 8.43 7.50 4.36 o -6 1 1 406.58 411.89 22.43 o -5 1 1 16.72 23.27 3.22 o -4 1 1 3772.51 3624.38 36.43 o -3 1 1 1193.40 1151.61 13.73 o -2 1 1 2188.18 1676.92 17.25 o -1 1 1 5538.95 5474.65 60.19 o 0 1 1 758.85 828.24 9.01 o 1 1 1 3.44 37.66 1.32 o 2 1 1 843.51 1069.87 11.87 o 3 1 1 97.52 95.83 2.62 o 4 1 1 3162.56 3230.27 36.27 o 5 1 1 0.93 -0.02 1.99 o 6 1 1 315.28 309.42 14.67 o 7 1 1 36.55 28.89 5.73 o -7 2 1 385.25 417.27 15.29 o -6 2 1 199.76 195.13 9.75 o -5 2 1 35.48 38.61 3.79 o -4 2 1 529.33 564.23 9.17 o -3 2 1 169.98 178.03 4.17 o -2 2 1 8136.33 8248.33 122.36 o -1 2 1 1769.36 1348.42 13.48 o 0 2 1 4785.12 5150.56 47.67 o 1 2 1 10132.36 9585.93 185.49 o 2 2 1 3.27 35.87 2.43 o 3 2 1 3.33 5.07 1.33 o 4 2 1 240.82 231.08 6.98 o 5 2 1 598.37 588.61 13.47 o 6 2 1 42.09 33.17 5.25 o 7 2 1 97.37 104.47 9.11 o -7 3 1 2.08 8.08 4.25 o -6 3 1 0.95 6.46 3.32 o -5 3 1 81.95 87.39 5.47 o -4 3 1 9.36 6.77 1.73 o -3 3 1 11137.71 11140.77 134.80 o -2 3 1 53.03 39.81 1.77 o -1 3 1 672.09 1090.07 12.98 o 0 3 1 404.86 322.98 4.61 o 1 3 1 2511.27 2654.38 23.26 o 2 3 1 92.92 80.98 3.12 o 3 3 1 1557.33 1477.34 18.88 o 4 3 1 130.17 121.26 6.35 o 5 3 1 213.10 248.39 15.48 o 6 3 1 35.33 38.82 7.22 o 7 3 1 152.69 128.02 9.81 o -7 4 1 88.94 89.35 7.47 o -6 4 1 146.36 144.33 7.85 o -5 4 1 80.08 97.57 5.33 o -4 4 1 1388.44 1412.63 20.40 o -3 4 1 619.12 590.89 9.19 o -2 4 1 1493.61 1678.22 17.87 o -1 4 1 554.58 475.50 7.46 o 0 4 1 7927.48 7794.11 68.96 o 1 4 1 687.39 689.73 8.51 o 2 4 1 15.46 60.30 4.30 o 3 4 1 154.82 177.27 4.71 o 4 4 1 319.42 287.57 8.57 o 5 4 1 193.16 213.14 8.27 o 6 4 1 173.79 186.03 10.36 o -6 5 1 493.58 493.69 12.35 o -5 5 1 57.95 53.60 4.65 o -4 5 1 495.24 553.35 22.69 o -3 5 1 1188.14 1168.23 13.54 o -2 5 1 28.36 37.16 2.45 o -1 5 1 562.00 633.37 9.60 o 0 5 1 1010.62 1020.36 13.05 o 1 5 1 1202.97 1214.54 13.69 o 2 5 1 1073.55 1118.41 14.21 o 3 5 1 284.99 280.51 7.33 o 4 5 1 873.18 891.26 15.57 o 5 5 1 207.03 235.85 8.17 o 6 5 1 381.96 372.26 17.87 o -6 6 1 62.96 96.51 6.34 o -5 6 1 973.93 977.18 17.72 o -4 6 1 7.86 10.01 2.35 o -3 6 1 37.29 42.51 3.06 o -2 6 1 78.15 68.97 3.44 o -1 6 1 9.56 22.78 6.06 o 0 6 1 1249.71 1118.46 13.35 o 1 6 1 1450.40 1440.66 18.29 o 2 6 1 160.35 131.01 5.96 o 3 6 1 1170.01 1205.75 18.41 o 4 6 1 3.28 4.11 2.01 o 5 6 1 976.61 1012.64 18.56 o 6 6 1 0.03 -0.05 2.77 o -6 7 1 427.09 401.36 13.60 o -5 7 1 216.69 213.07 9.14 o -4 7 1 797.16 792.38 16.82 o -3 7 1 0.55 2.48 1.98 o -2 7 1 222.71 184.88 5.58 o -1 7 1 1256.33 1242.43 23.71 o 0 7 1 36.02 42.93 3.17 o 1 7 1 40.41 51.50 3.15 o 2 7 1 763.25 814.02 15.41 o 3 7 1 0.32 0.41 1.77 o 4 7 1 1507.62 1517.57 29.82 o 5 7 1 24.64 32.30 4.07 o -5 8 1 35.33 29.43 4.63 o -4 8 1 528.59 537.79 13.85 o -3 8 1 132.45 135.63 6.74 o -2 8 1 751.93 761.28 13.09 o -1 8 1 34.08 34.16 2.95 o 0 8 1 1023.06 1001.24 16.76 o 1 8 1 891.31 885.65 15.50 o 2 8 1 312.14 317.17 9.34 o 3 8 1 178.77 172.20 8.07 o 4 8 1 0.41 0.90 2.41 o 5 8 1 218.89 216.19 11.35 o -5 9 1 196.16 190.57 12.06 o -4 9 1 70.65 92.97 7.23 o -3 9 1 1075.02 1060.70 20.58 o -2 9 1 4.86 3.85 2.27 o -1 9 1 828.10 903.86 16.56 o 0 9 1 0.38 2.87 1.92 o 1 9 1 870.16 889.42 16.39 o 2 9 1 29.37 33.81 4.53 o 3 9 1 113.99 126.44 7.12 o 4 9 1 51.95 57.84 7.51 o -4 10 1 293.75 256.43 13.36 o -3 10 1 0.74 1.33 2.72 o -2 10 1 1008.77 990.79 22.25 o -1 10 1 29.80 30.98 3.84 o 0 10 1 448.40 425.71 11.10 o 1 10 1 1.01 1.48 2.07 o 2 10 1 351.32 366.37 12.67 o 3 10 1 113.94 110.09 8.09 o -2 11 1 48.62 66.00 7.53 o -1 11 1 358.83 370.64 10.99 o 0 11 1 128.91 153.57 7.83 o 1 11 1 122.16 122.95 8.36 o 2 11 1 287.67 266.78 11.62 o -6 0 2 1292.72 1281.63 32.86 o -4 0 2 771.26 928.08 18.37 o -2 0 2 4747.93 4999.53 64.99 o 0 0 2 11601.70 12228.13 176.93 o 2 0 2 257.76 146.87 5.24 o 4 0 2 10.86 9.66 3.17 o 6 0 2 1019.10 1063.43 30.20 o -7 1 2 45.75 38.42 5.85 o -6 1 2 294.50 299.30 11.43 o -5 1 2 673.33 681.00 12.66 o -4 1 2 90.06 99.88 3.91 o -3 1 2 6191.99 6168.63 57.20 o -2 1 2 2097.55 1920.44 18.15 o -1 1 2 76.76 258.46 5.54 o 0 1 2 225.67 83.15 1.90 o 1 1 2 4850.01 4705.91 41.94 o 2 1 2 1080.98 1088.07 11.52 o 3 1 2 45.30 41.25 3.74 o 4 1 2 1184.91 1159.99 22.90 o 5 1 2 1084.90 1101.44 20.02 o 6 1 2 43.95 38.78 4.98 o 7 1 2 169.38 147.12 10.43 o -7 2 2 417.01 389.23 14.59 o -6 2 2 352.26 357.23 12.80 o -5 2 2 143.83 166.60 6.01 o -4 2 2 345.12 403.59 7.63 o -3 2 2 40.05 49.27 2.32 o -2 2 2 822.42 869.37 11.14 o -1 2 2 159.21 241.57 3.42 o 0 2 2 2511.23 2411.94 20.79 o 1 2 2 4948.76 5012.56 41.98 o 2 2 2 16.72 2.11 0.91 o 3 2 2 1510.22 1652.32 18.59 o 4 2 2 0.10 0.27 1.48 o 5 2 2 1436.52 1425.03 25.13 o 6 2 2 216.24 221.28 11.11 o 7 2 2 3.13 2.80 3.82 o -7 3 2 1.23 1.44 3.13 o -6 3 2 290.44 290.08 13.74 o -5 3 2 25.55 27.45 3.52 o -4 3 2 408.07 416.50 7.97 o -3 3 2 325.95 289.17 5.31 o -2 3 2 1023.75 880.52 9.65 o -1 3 2 270.50 200.71 3.56 o 0 3 2 779.58 1049.28 10.53 o 1 3 2 373.23 312.88 4.37 o 2 3 2 5143.88 5238.31 53.48 o 3 3 2 42.32 41.01 3.84 o 4 3 2 2991.40 3032.66 35.47 o 5 3 2 10.17 9.89 3.34 o 6 3 2 54.52 42.34 5.86 o -7 4 2 634.47 710.25 31.12 o -6 4 2 3.68 0.11 2.32 o -5 4 2 29.02 36.76 3.97 o -4 4 2 1192.43 1205.47 18.52 o -3 4 2 399.08 354.74 6.82 o -2 4 2 89.75 117.55 3.30 o -1 4 2 296.27 317.88 5.08 o 0 4 2 138.73 147.86 3.31 o 1 4 2 6309.29 6243.04 52.18 o 2 4 2 530.35 484.69 6.64 o 3 4 2 1339.32 1468.06 17.42 o 4 4 2 48.50 53.52 4.41 o 5 4 2 637.92 637.63 17.67 o 6 4 2 173.43 186.58 10.56 o -6 5 2 117.20 124.11 6.78 o -5 5 2 533.84 543.37 12.10 o -4 5 2 297.75 288.09 7.95 o -3 5 2 1762.13 1761.50 19.98 o -2 5 2 1235.43 1059.87 13.17 o -1 5 2 859.60 988.14 12.18 o 0 5 2 64.02 27.32 1.77 o 1 5 2 1223.70 1196.31 13.83 o 2 5 2 2149.76 2139.69 25.61 o 3 5 2 8.05 7.47 1.83 o 4 5 2 504.79 515.57 11.41 o 5 5 2 417.72 437.05 11.15 o 6 5 2 16.97 6.61 3.31 o -6 6 2 665.09 680.82 17.47 o -5 6 2 17.83 19.80 3.27 o -4 6 2 268.15 287.86 14.77 o -3 6 2 30.04 33.60 2.47 o -2 6 2 3030.61 3017.24 34.08 o -1 6 2 3.68 3.13 1.20 o 0 6 2 2322.57 2333.80 24.21 o 1 6 2 443.77 419.07 9.23 o 2 6 2 66.05 59.53 4.09 o 3 6 2 103.06 101.62 5.04 o 4 6 2 234.31 220.56 7.63 o 5 6 2 58.03 64.04 5.23 o 6 6 2 252.70 226.94 10.62 o -6 7 2 43.69 32.33 6.03 o -5 7 2 378.34 348.59 13.99 o -4 7 2 14.67 10.98 3.15 o -3 7 2 1186.62 1186.82 21.21 o -2 7 2 8.30 5.90 1.68 o -1 7 2 1191.89 1254.61 17.18 o 0 7 2 177.01 187.17 5.18 o 1 7 2 1084.16 1057.10 15.30 o 2 7 2 373.16 370.43 9.77 o 3 7 2 71.18 65.07 6.80 o 4 7 2 106.28 110.19 5.99 o 5 7 2 267.40 259.00 9.34 o -5 8 2 93.87 96.73 8.92 o -4 8 2 242.67 204.40 11.13 o -3 8 2 1.43 1.53 2.56 o -2 8 2 320.87 337.25 8.19 o -1 8 2 279.03 265.91 6.89 o 0 8 2 931.18 987.51 16.78 o 1 8 2 397.16 411.11 9.73 o 2 8 2 53.83 55.66 4.66 o 3 8 2 1308.70 1338.11 23.70 o 4 8 2 0.46 2.01 2.49 o 5 8 2 154.30 128.10 7.88 o -4 9 2 8.48 0.69 3.28 o -3 9 2 288.16 287.11 12.29 o -2 9 2 0.59 1.86 1.87 o -1 9 2 86.35 95.30 5.30 o 0 9 2 793.77 824.75 18.41 o 1 9 2 27.70 34.16 4.34 o 2 9 2 1129.48 1172.73 24.16 o 3 9 2 18.96 17.08 3.64 o 4 9 2 592.06 561.09 18.42 o -4 10 2 101.19 90.96 9.11 o -3 10 2 2.08 7.36 4.60 o -2 10 2 23.01 19.97 4.21 o -1 10 2 77.44 80.57 5.35 o 0 10 2 60.29 55.48 4.95 o 1 10 2 1060.84 1066.96 23.00 o 2 10 2 73.68 98.90 7.28 o 3 10 2 470.12 413.45 28.60 o -2 11 2 71.37 70.10 8.98 o -1 11 2 384.24 389.86 13.48 o 0 11 2 74.44 69.26 6.31 o 1 11 2 87.55 87.29 7.49 o 2 11 2 270.98 259.20 16.18 o -7 0 3 521.25 567.53 29.14 o -5 0 3 68.21 70.29 7.29 o -3 0 3 5.19 35.79 3.92 o -1 0 3 6330.47 6638.84 82.68 o 1 0 3 8706.09 9158.95 97.42 o 3 0 3 1161.30 1308.90 22.96 o 5 0 3 587.73 584.86 19.56 o -7 1 3 92.66 90.08 8.00 o -6 1 3 271.49 268.27 9.37 o -5 1 3 178.38 161.13 5.60 o -4 1 3 31.53 34.39 2.67 o -3 1 3 1331.94 1313.80 14.53 o -2 1 3 5494.78 5289.01 44.83 o -1 1 3 77.81 134.15 4.21 o 0 1 3 683.61 998.01 9.82 o 1 1 3 762.05 617.16 6.98 o 2 1 3 7000.41 7075.65 63.28 o 3 1 3 806.35 775.17 10.04 o 4 1 3 560.42 550.42 12.20 o 5 1 3 229.15 216.08 10.70 o 6 1 3 0.30 0.95 2.62 o -7 2 3 98.61 108.82 10.99 o -6 2 3 922.83 890.29 18.20 o -5 2 3 120.00 113.21 4.78 o -4 2 3 540.75 609.23 9.28 o -3 2 3 349.49 276.50 5.23 o -2 2 3 4350.76 4185.65 39.25 o -1 2 3 2223.49 2115.44 21.19 o 0 2 3 777.67 798.90 8.26 o 1 2 3 4110.01 4099.52 37.96 o 2 2 3 567.63 517.52 6.81 o 3 2 3 29.33 42.72 2.53 o 4 2 3 641.89 654.73 12.09 o 5 2 3 177.97 184.67 7.82 o 6 2 3 350.10 352.22 13.77 o -7 3 3 46.26 24.66 5.59 o -6 3 3 3.22 2.47 2.94 o -5 3 3 1634.71 1656.66 23.53 o -4 3 3 21.13 18.37 2.19 o -3 3 3 4647.41 4783.19 42.45 o -2 3 3 64.14 51.11 2.53 o -1 3 3 208.23 303.65 4.46 o 0 3 3 2.68 4.48 1.31 o 1 3 3 555.38 455.62 6.35 o 2 3 3 20.75 19.21 1.79 o 3 3 3 1022.73 997.86 13.26 o 4 3 3 0.20 -0.84 1.32 o 5 3 3 846.91 843.70 20.78 o 6 3 3 0.68 3.03 3.39 o -7 4 3 16.39 7.87 4.81 o -6 4 3 618.83 647.22 19.01 o -5 4 3 6.24 6.71 2.85 o -4 4 3 670.94 726.21 11.56 o -3 4 3 23.70 31.18 2.72 o -2 4 3 4013.17 3906.52 34.51 o -1 4 3 703.45 695.03 8.97 o 0 4 3 588.25 564.04 7.28 o 1 4 3 753.16 777.93 8.85 o 2 4 3 1452.40 1362.88 17.84 o 3 4 3 788.22 758.09 11.20 o 4 4 3 32.27 30.52 3.59 o 5 4 3 13.34 13.59 3.87 o 6 4 3 696.00 692.49 20.36 o -6 5 3 78.76 75.12 8.36 o -5 5 3 152.60 151.68 7.90 o -4 5 3 4.55 7.73 4.29 o -3 5 3 1642.35 1586.46 20.84 o -2 5 3 514.83 522.53 8.25 o -1 5 3 72.92 104.59 2.83 o 0 5 3 3222.89 3238.07 29.45 o 1 5 3 96.16 71.94 4.22 o 2 5 3 2007.78 2000.03 23.54 o 3 5 3 301.74 290.21 7.73 o 4 5 3 213.26 215.27 8.69 o 5 5 3 199.77 201.61 10.57 o 6 5 3 21.68 26.99 5.64 o -6 6 3 92.69 100.15 8.83 o -5 6 3 38.98 43.14 6.10 o -4 6 3 175.75 181.89 18.79 o -3 6 3 125.75 129.92 5.02 o -2 6 3 340.25 306.96 6.95 o -1 6 3 2149.65 2161.67 25.43 o 0 6 3 32.67 32.84 2.23 o 1 6 3 4220.62 4321.57 41.76 o 2 6 3 192.41 181.39 6.84 o 3 6 3 301.33 316.04 11.09 o 4 6 3 49.08 55.88 7.56 o 5 6 3 407.87 458.37 13.71 o -6 7 3 134.03 150.98 16.69 o -5 7 3 49.20 45.86 6.49 o -4 7 3 8.94 7.06 3.41 o -3 7 3 105.21 96.02 4.80 o -2 7 3 1285.98 1267.83 18.42 o -1 7 3 765.11 781.92 12.75 o 0 7 3 1329.94 1365.53 18.13 o 1 7 3 196.19 212.26 5.93 o 2 7 3 1253.75 1291.70 21.50 o 3 7 3 41.24 38.49 5.69 o 4 7 3 433.69 433.25 11.20 o 5 7 3 36.16 30.96 4.30 o -5 8 3 23.18 27.25 5.80 o -4 8 3 521.70 493.14 16.64 o -3 8 3 47.84 59.04 4.22 o -2 8 3 814.50 815.22 20.05 o -1 8 3 847.36 865.21 13.94 o 0 8 3 175.45 171.93 6.26 o 1 8 3 647.03 667.28 15.66 o 2 8 3 221.82 211.61 7.89 o 3 8 3 168.16 155.45 7.67 o 4 8 3 190.99 169.78 8.57 o -4 9 3 1.02 4.55 3.78 o -3 9 3 729.89 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