#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/38/2013818.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_2013818_Fobs loop_ _publ_author_name 'Hu, Mao-Lin' 'Xiao, Hong-Ping' 'Yuan, Ji-Xin' _publ_section_title ; Polymeric aqua(\m~4~-dihydrogen benzene-1,2,4,5-tetracarboxylato)(1,10-phenanthroline)cobalt(II) ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m112 _journal_page_last m113 _journal_volume 60 _journal_year 2004 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 86.808 _cell_angle_beta 72.141 _cell_angle_gamma 64.928 _cell_length_a 9.6876 _cell_length_b 10.2079 _cell_length_c 11.3561 _exptl_crystal_F_000 518.00 _reflns_d_resolution_high 0.8394 _[local]_cod_data_source_file na1629Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hucm in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 183.66 _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' 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 8319.14 7703.67 101.24 o 2 0 0 394.58 392.68 5.41 o 3 0 0 212.76 205.33 3.33 o 4 0 0 49.95 81.60 1.90 o 5 0 0 597.04 559.08 6.70 o 6 0 0 162.71 148.26 2.63 o 7 0 0 0.12 1.17 1.23 o 8 0 0 67.37 67.46 2.40 o 9 0 0 69.00 63.82 2.48 o -9 1 0 0.75 1.02 1.01 o -8 1 0 277.38 280.36 5.59 o -7 1 0 435.56 441.10 6.09 o -6 1 0 1034.81 1065.04 15.03 o -5 1 0 500.75 471.39 7.40 o -4 1 0 796.74 680.16 9.70 o -3 1 0 389.75 371.38 5.58 o -2 1 0 856.64 859.37 9.12 o -1 1 0 80.75 94.37 1.28 o 0 1 0 49.27 56.07 0.83 o 1 1 0 99.00 76.65 1.87 o 2 1 0 1356.07 1382.62 14.33 o 3 1 0 1697.27 1652.83 17.05 o 4 1 0 678.64 707.98 7.86 o 5 1 0 21.16 25.00 1.03 o 6 1 0 59.87 56.06 1.41 o 7 1 0 119.80 123.14 3.97 o 8 1 0 174.03 163.86 3.94 o 9 1 0 548.02 548.72 9.28 o 10 1 0 225.18 212.39 7.50 o -8 2 0 652.36 640.46 14.84 o -7 2 0 392.95 387.30 7.03 o -6 2 0 545.45 549.49 8.85 o -5 2 0 410.25 400.12 6.66 o -4 2 0 298.98 301.91 5.12 o -3 2 0 306.68 300.75 3.89 o -2 2 0 24.69 17.40 0.69 o -1 2 0 4820.78 4729.04 61.01 o 0 2 0 1983.06 2053.11 21.41 o 1 2 0 711.84 706.50 9.21 o 2 2 0 5512.49 5279.99 56.94 o 3 2 0 1239.75 1173.02 12.38 o 4 2 0 461.37 469.04 5.72 o 5 2 0 695.35 713.46 9.77 o 6 2 0 664.61 679.45 8.35 o 7 2 0 817.80 808.69 12.07 o 8 2 0 2.80 3.65 1.02 o 9 2 0 1066.63 1067.63 16.24 o 10 2 0 493.36 493.80 8.95 o -7 3 0 7.60 8.00 1.05 o -6 3 0 533.60 532.06 8.82 o -5 3 0 95.10 94.78 4.17 o -4 3 0 12.62 10.99 0.87 o -3 3 0 780.57 770.61 8.78 o -2 3 0 110.42 74.65 1.45 o -1 3 0 1760.41 1719.02 25.21 o 0 3 0 23.58 18.76 0.73 o 1 3 0 107.07 110.50 1.63 o 2 3 0 2244.29 2304.65 23.48 o 3 3 0 7270.55 7062.56 71.70 o 4 3 0 2305.02 2291.19 28.62 o 5 3 0 2.22 3.72 0.95 o 6 3 0 503.61 513.38 7.94 o 7 3 0 244.73 244.76 4.84 o 8 3 0 335.96 325.99 6.14 o 9 3 0 24.21 25.99 1.60 o 10 3 0 9.32 11.37 1.30 o -7 4 0 108.38 114.99 5.27 o -6 4 0 42.20 42.24 3.07 o -5 4 0 7.98 12.84 4.82 o -4 4 0 276.19 285.44 4.20 o -3 4 0 270.48 276.53 3.95 o -2 4 0 1249.67 1292.01 13.94 o -1 4 0 11027.21 10975.62 115.94 o 0 4 0 655.23 632.81 7.11 o 1 4 0 982.63 1044.78 11.15 o 2 4 0 456.43 459.21 5.32 o 3 4 0 3258.51 3338.49 33.88 o 4 4 0 590.26 565.86 6.46 o 5 4 0 380.10 399.14 6.32 o 6 4 0 9.81 5.81 0.71 o 7 4 0 30.48 32.39 2.35 o 8 4 0 115.33 101.66 2.98 o 9 4 0 81.64 80.64 4.28 o 10 4 0 338.04 338.77 6.87 o -7 5 0 108.97 124.07 5.76 o -6 5 0 700.50 748.37 18.17 o -5 5 0 824.11 869.67 19.92 o -4 5 0 1.77 2.25 0.49 o -3 5 0 9.59 11.97 1.55 o -2 5 0 97.64 90.26 1.88 o -1 5 0 260.62 207.66 3.10 o 0 5 0 231.42 304.99 4.03 o 1 5 0 85.06 76.74 1.51 o 2 5 0 601.13 578.68 6.71 o 3 5 0 161.14 157.90 2.40 o 4 5 0 295.33 314.46 4.14 o 5 5 0 20.04 12.59 0.89 o 6 5 0 621.46 616.33 9.33 o 7 5 0 86.81 86.63 3.40 o 8 5 0 303.04 294.72 5.80 o 9 5 0 1053.36 1031.87 15.30 o 10 5 0 171.26 180.05 4.66 o -6 6 0 92.33 92.91 5.08 o -5 6 0 150.98 157.02 6.59 o -4 6 0 16.20 16.15 2.26 o -3 6 0 458.22 474.16 8.02 o -2 6 0 678.45 695.79 8.43 o -1 6 0 419.98 456.09 6.90 o 0 6 0 10.82 5.47 0.51 o 1 6 0 604.52 583.86 6.97 o 2 6 0 1899.65 1880.28 19.79 o 3 6 0 3972.48 4072.88 41.44 o 4 6 0 815.64 772.51 8.82 o 5 6 0 514.97 530.38 12.10 o 6 6 0 624.22 616.85 9.44 o 7 6 0 20.93 18.45 1.25 o 8 6 0 744.47 713.37 11.16 o 9 6 0 249.96 233.42 5.27 o 10 6 0 95.87 88.60 3.18 o -5 7 0 9.36 12.60 2.14 o -4 7 0 191.77 197.09 7.42 o -3 7 0 525.47 521.17 13.57 o -2 7 0 861.55 851.94 12.83 o -1 7 0 17.70 15.93 2.42 o 0 7 0 416.65 421.18 5.61 o 1 7 0 339.20 337.78 5.92 o 2 7 0 469.68 453.34 5.81 o 3 7 0 2314.77 2325.77 24.41 o 4 7 0 844.55 882.21 10.12 o 5 7 0 355.66 332.72 17.15 o 6 7 0 284.69 283.13 5.39 o 7 7 0 161.70 139.47 3.56 o 8 7 0 14.31 14.46 1.25 o 9 7 0 13.24 10.46 1.19 o 10 7 0 11.51 12.73 1.36 o -4 8 0 110.67 117.81 5.92 o -3 8 0 177.76 188.81 7.36 o -2 8 0 212.76 207.42 7.48 o -1 8 0 152.60 140.17 3.76 o 0 8 0 70.70 69.55 2.40 o 1 8 0 395.72 405.48 7.08 o 2 8 0 536.27 514.96 6.63 o 3 8 0 385.73 383.90 5.29 o 4 8 0 345.43 343.03 4.86 o 5 8 0 1.91 1.32 0.58 o 6 8 0 160.07 138.42 3.50 o 7 8 0 331.04 330.74 6.33 o 8 8 0 88.41 80.76 2.82 o 9 8 0 310.35 298.35 9.36 o 10 8 0 39.36 42.14 2.24 o -3 9 0 3.14 3.91 1.84 o -2 9 0 500.20 464.59 13.22 o -1 9 0 18.38 19.33 2.42 o 0 9 0 421.01 421.06 7.67 o 1 9 0 74.84 70.59 2.50 o 2 9 0 188.81 191.42 8.80 o 3 9 0 110.47 116.53 2.49 o 4 9 0 6.35 7.88 0.92 o 5 9 0 782.26 801.27 12.07 o 6 9 0 76.72 88.14 2.82 o 7 9 0 491.58 498.20 8.64 o 8 9 0 391.62 360.03 7.06 o 9 9 0 45.20 46.74 2.94 o 10 9 0 41.87 40.58 2.23 o -1 10 0 407.08 387.01 11.79 o 0 10 0 443.16 458.82 12.76 o 1 10 0 398.31 399.45 7.56 o 2 10 0 212.00 214.00 9.35 o 3 10 0 160.77 161.58 4.10 o 4 10 0 1033.86 1063.90 22.02 o 5 10 0 385.69 398.92 7.27 o 6 10 0 48.21 44.24 2.06 o 7 10 0 604.69 582.97 9.93 o 8 10 0 43.04 34.17 1.90 o 9 10 0 14.35 22.08 1.62 o 1 11 0 28.16 24.62 2.74 o 2 11 0 36.15 39.38 2.08 o 3 11 0 47.49 60.56 2.53 o 4 11 0 119.20 114.34 5.00 o 5 11 0 44.15 42.20 3.10 o 6 11 0 59.24 61.57 3.72 o 7 11 0 5.67 9.49 1.14 o 8 11 0 24.63 29.04 1.82 o 4 12 0 20.76 23.68 2.29 o 5 12 0 23.31 26.59 2.50 o 6 12 0 625.59 664.71 16.34 o -5 -12 1 104.13 112.89 5.32 o -4 -12 1 208.96 225.76 7.80 o -8 -11 1 477.95 493.51 9.20 o -7 -11 1 326.94 328.17 10.01 o -6 -11 1 408.23 432.85 11.85 o -5 -11 1 143.65 149.28 5.98 o -4 -11 1 76.28 81.69 4.25 o -3 -11 1 191.91 199.62 4.93 o -2 -11 1 223.69 225.76 8.68 o -1 -11 1 44.99 47.67 2.34 o 0 -11 1 4.36 1.76 1.45 o -9 -10 1 73.14 81.24 3.11 o -8 -10 1 251.78 249.68 5.72 o -7 -10 1 372.43 373.45 7.27 o -6 -10 1 491.95 488.41 8.59 o -5 -10 1 47.16 43.28 3.04 o -4 -10 1 20.25 22.54 2.18 o -3 -10 1 150.04 146.22 3.91 o -2 -10 1 78.39 76.35 2.78 o -1 -10 1 75.68 68.92 2.70 o 0 -10 1 10.27 13.62 1.36 o 1 -10 1 306.71 284.82 9.63 o -9 -9 1 43.25 43.74 2.22 o -8 -9 1 58.60 48.92 3.18 o -7 -9 1 15.18 15.23 2.10 o -6 -9 1 168.37 149.61 3.82 o -5 -9 1 296.76 307.65 5.91 o -4 -9 1 64.03 57.96 2.09 o -3 -9 1 60.70 62.09 2.31 o -2 -9 1 39.47 39.88 1.88 o -1 -9 1 7.08 10.51 1.13 o 0 -9 1 59.43 62.03 2.46 o 1 -9 1 226.30 220.63 5.13 o 2 -9 1 146.48 148.16 6.45 o 3 -9 1 419.23 388.48 12.05 o -10 -8 1 22.26 26.25 1.85 o -9 -8 1 61.33 60.91 2.57 o -8 -8 1 207.85 197.37 5.63 o -7 -8 1 442.04 404.01 9.36 o -6 -8 1 116.22 123.23 3.29 o -5 -8 1 1194.69 1217.50 16.92 o -4 -8 1 806.01 798.88 9.53 o -3 -8 1 1083.98 1119.37 12.74 o -2 -8 1 3769.00 3891.35 49.62 o -1 -8 1 816.12 829.85 12.49 o 0 -8 1 47.32 49.36 2.02 o 1 -8 1 382.42 377.51 7.04 o 2 -8 1 60.85 52.87 3.74 o 3 -8 1 7.73 6.56 1.85 o 4 -8 1 9.32 12.90 2.14 o -10 -7 1 58.54 51.94 2.45 o -9 -7 1 469.48 471.83 11.10 o -8 -7 1 255.06 242.28 5.31 o -7 -7 1 79.70 91.17 2.80 o -6 -7 1 109.75 112.16 3.31 o -5 -7 1 777.35 704.83 34.06 o -4 -7 1 498.79 506.16 6.39 o -3 -7 1 3.46 1.91 0.44 o -2 -7 1 0.48 0.34 0.31 o -1 -7 1 24.54 19.23 1.19 o 0 -7 1 3.28 3.46 0.65 o 1 -7 1 123.84 121.81 6.33 o 2 -7 1 118.26 122.66 3.34 o 3 -7 1 55.72 65.46 2.47 o 4 -7 1 117.83 118.27 5.56 o 5 -7 1 217.25 209.17 8.00 o -10 -6 1 157.34 151.11 5.40 o -9 -6 1 120.65 117.07 3.53 o -8 -6 1 732.75 711.34 11.22 o -7 -6 1 484.06 454.42 7.75 o -6 -6 1 101.55 98.90 2.74 o -5 -6 1 4.95 9.90 0.88 o -4 -6 1 40.81 46.77 1.23 o -3 -6 1 873.84 975.96 10.88 o -2 -6 1 462.60 438.67 5.49 o -1 -6 1 591.04 591.49 7.03 o 0 -6 1 273.41 247.85 3.57 o 1 -6 1 29.61 23.65 0.91 o 2 -6 1 629.63 625.71 10.80 o 3 -6 1 172.55 178.51 4.26 o 4 -6 1 1119.08 1183.31 17.18 o 5 -6 1 561.17 565.00 14.70 o 6 -6 1 151.03 154.91 6.59 o -10 -5 1 40.77 37.30 2.07 o -9 -5 1 1.42 1.28 0.68 o -8 -5 1 193.80 191.37 4.42 o -7 -5 1 149.56 148.70 4.62 o -6 -5 1 205.67 197.73 7.47 o -5 -5 1 2828.26 2853.77 35.89 o -4 -5 1 148.51 88.38 2.34 o -3 -5 1 175.72 135.52 2.19 o -2 -5 1 1389.21 1350.86 14.39 o -1 -5 1 8.90 13.53 0.59 o 0 -5 1 715.01 689.29 7.88 o 1 -5 1 914.56 892.37 10.00 o 2 -5 1 440.47 440.40 6.54 o 3 -5 1 287.29 289.76 8.88 o 4 -5 1 11.00 12.44 1.10 o 5 -5 1 138.33 137.86 6.48 o 6 -5 1 21.48 21.27 2.51 o 7 -5 1 0.68 1.58 1.26 o -10 -4 1 83.95 84.56 3.10 o -9 -4 1 111.11 109.41 3.34 o -8 -4 1 565.58 558.40 9.20 o -7 -4 1 202.32 201.19 4.31 o -6 -4 1 603.67 588.44 9.30 o -5 -4 1 1456.39 1459.13 15.56 o -4 -4 1 2654.74 2820.43 31.65 o -3 -4 1 12470.54 12566.87 130.48 o -2 -4 1 1736.17 1769.15 18.34 o -1 -4 1 12.16 13.32 1.12 o 0 -4 1 9.73 13.12 2.15 o 1 -4 1 132.23 140.23 2.18 o 2 -4 1 2586.03 2809.76 28.89 o 3 -4 1 6.47 3.48 0.54 o 4 -4 1 293.37 294.23 4.31 o 5 -4 1 5.52 5.36 1.31 o 6 -4 1 326.87 309.94 9.19 o 7 -4 1 237.16 229.53 7.92 o 8 -4 1 140.31 161.07 6.53 o -10 -3 1 455.67 482.45 8.83 o -9 -3 1 260.11 265.78 5.65 o -8 -3 1 3.18 4.93 0.99 o -7 -3 1 1.28 1.28 0.58 o -6 -3 1 255.13 250.52 6.45 o -5 -3 1 87.41 82.67 4.52 o -4 -3 1 208.85 168.38 2.98 o -3 -3 1 573.75 632.47 8.05 o -2 -3 1 125.48 115.85 2.11 o -1 -3 1 152.05 160.10 2.61 o 0 -3 1 33.21 27.90 0.67 o 1 -3 1 2877.78 2883.30 29.68 o 2 -3 1 322.92 326.25 6.94 o 3 -3 1 345.16 313.30 4.14 o 4 -3 1 932.53 953.36 10.77 o 5 -3 1 776.75 796.99 11.67 o 6 -3 1 182.05 157.05 12.74 o 7 -3 1 124.08 116.32 4.97 o 8 -3 1 82.51 79.11 4.14 o -10 -2 1 224.40 209.48 7.62 o -9 -2 1 99.61 103.49 3.22 o -8 -2 1 10.11 7.65 0.95 o -7 -2 1 92.07 83.13 2.51 o -6 -2 1 79.70 77.03 2.44 o -5 -2 1 235.07 218.91 3.13 o -4 -2 1 410.13 408.54 6.29 o -3 -2 1 3357.95 3378.92 34.18 o -2 -2 1 5516.20 5528.88 57.58 o -1 -2 1 1665.28 1703.18 17.41 o 0 -2 1 84.94 92.41 1.28 o 1 -2 1 6928.42 6767.78 86.89 o 2 -2 1 24.37 12.29 0.50 o 3 -2 1 291.70 267.60 3.52 o 4 -2 1 1385.98 1428.71 18.96 o 5 -2 1 376.95 382.38 6.29 o 6 -2 1 302.93 302.95 5.53 o 7 -2 1 263.57 279.28 5.52 o 8 -2 1 18.65 19.51 1.93 o -10 -1 1 0.35 1.04 1.01 o -9 -1 1 286.91 268.60 8.48 o -8 -1 1 110.86 93.02 2.83 o -7 -1 1 385.22 382.72 6.63 o -6 -1 1 394.93 397.64 6.78 o -5 -1 1 279.90 282.03 3.86 o -4 -1 1 4643.58 5142.97 51.76 o -3 -1 1 1605.73 1708.92 17.66 o -2 -1 1 3431.21 3568.86 37.16 o -1 -1 1 6643.32 6545.11 69.26 o 0 -1 1 423.57 416.84 4.97 o 1 -1 1 4006.69 3903.74 41.85 o 2 -1 1 141.68 157.30 2.10 o 3 -1 1 179.53 205.36 3.40 o 4 -1 1 47.34 44.00 1.36 o 5 -1 1 2.10 1.36 0.49 o 6 -1 1 510.23 498.56 9.98 o 7 -1 1 467.60 456.24 7.63 o 8 -1 1 323.51 317.64 6.09 o 9 -1 1 83.37 74.77 2.69 o -9 0 1 130.44 141.32 5.79 o -8 0 1 59.49 61.72 2.31 o -7 0 1 723.93 717.86 8.83 o -6 0 1 151.13 144.97 2.64 o -5 0 1 279.70 248.42 3.58 o -4 0 1 324.19 425.04 5.19 o -3 0 1 986.11 1092.15 11.58 o -2 0 1 1280.48 1337.77 13.87 o -1 0 1 340.88 361.99 3.97 o 0 0 1 279.88 277.80 3.14 o 1 0 1 3.54 2.31 0.24 o 2 0 1 162.33 157.01 2.41 o 3 0 1 221.72 199.35 3.19 o 4 0 1 401.30 370.83 5.56 o 5 0 1 14.05 8.77 0.69 o 6 0 1 599.99 605.74 9.04 o 7 0 1 2614.01 2650.23 27.91 o 8 0 1 1475.37 1474.14 20.20 o 9 0 1 14.86 10.79 1.47 o 10 0 1 196.16 192.77 4.82 o -9 1 1 121.97 132.59 5.61 o -8 1 1 14.49 15.81 2.00 o -7 1 1 76.78 79.35 2.03 o -6 1 1 0.04 0.19 0.36 o -5 1 1 201.96 213.79 3.31 o -4 1 1 951.26 1092.01 16.79 o -3 1 1 896.49 1054.72 14.18 o -2 1 1 4837.11 4938.13 104.51 o -1 1 1 408.06 439.03 4.83 o 0 1 1 9433.35 8719.85 257.98 o 1 1 1 3224.77 3184.29 34.19 o 2 1 1 49.42 59.13 0.89 o 3 1 1 1002.87 946.64 10.03 o 4 1 1 907.99 840.02 9.15 o 5 1 1 72.12 69.36 1.42 o 6 1 1 366.79 370.75 4.86 o 7 1 1 701.93 684.17 10.23 o 8 1 1 628.01 637.29 10.03 o 9 1 1 105.57 106.04 3.21 o 10 1 1 11.96 12.79 1.36 o -8 2 1 41.72 43.64 3.01 o -7 2 1 77.26 70.26 2.52 o -6 2 1 157.16 152.16 3.68 o -5 2 1 444.93 435.96 8.42 o -4 2 1 132.26 111.63 2.69 o -3 2 1 556.20 580.36 8.55 o -2 2 1 1811.08 1917.20 19.82 o -1 2 1 3369.98 3383.15 35.00 o 0 2 1 17663.84 15476.91 349.15 o 1 2 1 453.06 485.44 5.26 o 2 2 1 434.25 449.33 4.98 o 3 2 1 14.10 3.99 0.39 o 4 2 1 139.48 128.63 1.99 o 5 2 1 133.48 124.24 3.02 o 6 2 1 0.16 0.78 0.27 o 7 2 1 67.29 62.39 2.09 o 8 2 1 0.23 0.01 0.52 o 9 2 1 362.08 343.54 6.60 o 10 2 1 202.28 208.41 4.99 o -7 3 1 408.36 415.92 7.74 o -6 3 1 102.09 104.09 3.08 o -5 3 1 1143.20 1171.29 16.64 o -4 3 1 550.86 506.95 28.52 o -3 3 1 380.86 396.18 5.07 o -2 3 1 175.37 154.02 2.37 o -1 3 1 19.87 14.49 0.83 o 0 3 1 3691.53 3831.35 39.45 o 2 3 1 390.78 432.18 4.88 o 3 3 1 75.14 76.48 1.21 o 4 3 1 374.88 424.39 6.33 o 5 3 1 341.09 344.47 5.55 o 6 3 1 828.49 795.79 11.30 o 7 3 1 981.55 963.20 13.63 o 8 3 1 684.07 679.82 10.51 o 9 3 1 384.91 395.18 7.29 o 10 3 1 1012.59 1049.34 15.80 o 11 3 1 133.97 131.88 4.07 o -7 4 1 154.06 160.56 6.35 o -6 4 1 53.34 62.46 2.46 o -5 4 1 521.88 525.29 15.41 o -4 4 1 123.67 129.75 3.26 o -3 4 1 8.78 8.89 0.95 o -2 4 1 203.62 184.82 3.58 o -1 4 1 92.03 92.26 1.71 o 0 4 1 1582.06 1606.81 16.81 o 1 4 1 4239.71 4295.07 43.54 o 2 4 1 159.45 121.60 1.90 o 3 4 1 136.72 90.10 1.51 o 4 4 1 486.28 498.09 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