#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:33:09 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181066 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/46/2214671.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_2214671_Fobs loop_ _publ_author_name 'Belombe, Michel M.' 'Nenwa, Justin' 'Bebga, Gouet' 'Fokwa, Boniface P. T.' 'Dronskowski, Richard' _publ_section_title ; Bis[tris(oxamide dioxime-\k^2^N,N')cobalt(III)] oxalate bis(sulfate) dodecahydrate ; _journal_coeditor_code HB2446 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2037 _journal_page_last m2038 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 65.494 _cell_angle_beta 83.088 _cell_angle_gamma 86.735 _cell_length_a 9.4298 _cell_length_b 11.7820 _cell_length_c 12.8118 _exptl_crystal_F_000 686.00 _reflns_d_resolution_high 0.7100 _cod_data_source_file hb2446Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' boni81 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 225.48 _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 63.36 87.55 3.33 o 2 0 0 1432.68 1436.69 19.79 o 3 0 0 1201.25 888.94 18.75 o 4 0 0 766.19 712.61 18.80 o 5 0 0 133.38 158.23 15.69 o 6 0 0 1147.25 1019.60 28.16 o 7 0 0 1406.40 1454.43 49.94 o 8 0 0 472.19 516.14 25.90 o 9 0 0 68.85 61.81 16.38 o 10 0 0 187.22 206.77 25.90 o 11 0 0 889.44 906.55 52.10 o 12 0 0 54.70 64.96 25.27 o -13 1 0 8.88 5.82 31.20 o -12 1 0 228.57 191.72 45.86 o -11 1 0 233.07 212.76 46.43 o -10 1 0 216.16 257.53 33.69 o -9 1 0 82.15 147.90 19.28 o -8 1 0 3874.49 3872.34 117.10 o -7 1 0 150.34 141.24 22.71 o -6 1 0 3.66 12.66 12.20 o -5 1 0 49.91 36.52 12.38 o -4 1 0 4435.21 5458.96 71.48 o -3 1 0 2315.69 2319.21 36.07 o -2 1 0 3694.54 3801.40 54.59 o -1 1 0 6109.17 7986.43 74.79 o 1 1 0 9616.74 12163.54 110.42 o 2 1 0 75.61 46.24 5.85 o 3 1 0 490.07 362.26 26.87 o 4 1 0 1177.53 1247.58 24.36 o 5 1 0 3680.69 3930.12 53.03 o 6 1 0 35.88 22.22 13.15 o 7 1 0 1114.58 1082.48 31.34 o 8 1 0 150.32 186.75 22.61 o 9 1 0 124.89 130.28 18.44 o 10 1 0 66.99 84.56 20.83 o 11 1 0 365.44 444.12 32.12 o 12 1 0 134.89 164.50 39.07 o -13 2 0 0.22 43.69 35.48 o -12 2 0 25.88 93.83 32.40 o -11 2 0 229.15 263.17 51.87 o -10 2 0 205.44 253.82 37.09 o -9 2 0 108.05 128.75 22.07 o -8 2 0 3923.48 4005.47 75.07 o -7 2 0 3031.83 2921.30 49.98 o -6 2 0 147.60 153.11 15.51 o -5 2 0 257.88 203.58 14.55 o -4 2 0 2578.77 2536.92 44.39 o -3 2 0 1771.68 1832.84 27.45 o -2 2 0 278.02 200.97 9.22 o -1 2 0 573.86 403.69 10.04 o 0 2 0 845.33 840.75 13.29 o 1 2 0 9955.76 10443.24 97.89 o 2 2 0 28.71 24.64 7.15 o 3 2 0 1.59 8.97 7.66 o 4 2 0 34.25 63.06 10.01 o 5 2 0 1162.92 1082.30 26.64 o 6 2 0 6961.23 8022.43 93.47 o 7 2 0 452.09 481.42 24.09 o 8 2 0 433.59 366.38 23.05 o 9 2 0 56.11 94.71 20.03 o 10 2 0 23.42 34.32 16.98 o 11 2 0 81.88 57.40 27.64 o 12 2 0 419.09 475.33 43.77 o -12 3 0 85.25 99.42 45.17 o -11 3 0 115.55 174.47 28.98 o -10 3 0 146.30 148.04 24.42 o -9 3 0 1867.19 1800.73 52.19 o -8 3 0 438.87 401.63 31.52 o -7 3 0 866.19 818.56 65.01 o -6 3 0 41.15 70.29 14.15 o -5 3 0 1048.90 1142.00 28.75 o -4 3 0 610.03 630.62 18.32 o -3 3 0 12.61 5.75 7.68 o -2 3 0 2623.26 2429.28 40.71 o -1 3 0 227.06 171.87 9.98 o 0 3 0 201.64 166.04 10.14 o 1 3 0 1024.59 897.26 18.01 o 2 3 0 544.62 469.99 14.38 o 3 3 0 1448.00 1532.53 25.73 o 4 3 0 220.23 229.19 13.50 o 5 3 0 52.73 39.57 12.15 o 6 3 0 1506.01 1393.62 43.00 o 7 3 0 1154.54 1073.75 31.31 o 8 3 0 656.47 702.84 28.67 o 9 3 0 163.12 223.84 24.72 o 10 3 0 7.14 -22.20 23.77 o 11 3 0 238.48 297.04 39.53 o 12 3 0 114.01 128.34 29.23 o -12 4 0 25.41 -17.34 38.05 o -11 4 0 91.68 127.25 30.25 o -10 4 0 1894.39 1779.95 55.17 o -9 4 0 336.15 381.66 42.38 o -8 4 0 270.66 258.84 45.19 o -7 4 0 117.54 102.83 21.02 o -6 4 0 1140.24 1107.67 57.71 o -5 4 0 105.76 129.83 12.62 o -4 4 0 3981.17 3809.17 62.68 o -3 4 0 419.80 397.64 24.77 o -2 4 0 12786.49 14644.92 140.79 o -1 4 0 50.40 47.99 9.71 o 0 4 0 76.93 68.13 9.56 o 1 4 0 4304.86 4004.96 48.14 o 2 4 0 29.03 24.76 7.91 o 3 4 0 3989.81 3943.19 49.43 o 4 4 0 58.29 43.85 11.56 o 5 4 0 568.60 656.50 24.72 o 6 4 0 269.29 256.95 18.58 o 7 4 0 587.91 692.39 27.54 o 8 4 0 453.31 506.54 31.33 o 9 4 0 2131.62 1849.01 68.76 o 10 4 0 390.85 363.52 42.00 o 11 4 0 14.46 48.99 43.83 o 12 4 0 3.85 27.69 27.26 o -12 5 0 72.12 72.38 46.14 o -11 5 0 0.40 45.32 24.81 o -10 5 0 97.60 122.01 23.54 o -9 5 0 258.36 274.54 28.33 o -8 5 0 336.47 310.40 28.55 o -7 5 0 49.04 26.22 17.88 o -6 5 0 712.76 901.99 37.51 o -5 5 0 456.09 477.48 32.34 o -4 5 0 0.39 3.26 15.07 o -3 5 0 1272.66 1345.35 42.97 o -2 5 0 41.12 21.37 11.63 o -1 5 0 4914.84 5223.23 62.26 o 0 5 0 58.83 73.60 10.70 o 1 5 0 2376.29 2576.02 37.72 o 2 5 0 1307.08 1346.14 26.21 o 3 5 0 2384.91 2461.84 38.06 o 4 5 0 235.46 276.85 15.97 o 5 5 0 3.34 4.03 12.83 o 6 5 0 266.26 277.87 25.59 o 7 5 0 230.76 242.60 25.62 o 8 5 0 1578.01 1612.23 48.44 o 9 5 0 323.26 346.90 80.45 o 10 5 0 365.53 460.81 45.97 o 11 5 0 28.69 7.88 71.44 o 12 5 0 1.14 16.92 38.79 o -12 6 0 445.53 405.41 47.90 o -11 6 0 102.15 144.73 30.94 o -10 6 0 134.31 89.44 30.66 o -9 6 0 1855.58 1743.21 55.47 o -8 6 0 78.19 85.15 22.18 o -7 6 0 12.99 18.92 18.09 o -6 6 0 49.91 68.50 22.12 o -5 6 0 422.76 480.13 33.28 o -4 6 0 1127.93 1042.77 42.54 o -3 6 0 178.82 308.17 25.95 o -2 6 0 711.05 696.33 23.81 o -1 6 0 290.78 403.34 24.85 o 0 6 0 457.39 520.46 25.02 o 1 6 0 0.50 10.33 12.13 o 2 6 0 4687.94 4804.44 61.24 o 3 6 0 192.98 199.83 19.10 o 4 6 0 6.24 2.52 11.11 o 5 6 0 19.60 35.15 19.31 o 6 6 0 179.86 215.37 25.78 o 7 6 0 603.19 675.05 54.66 o 8 6 0 114.46 109.08 30.73 o 9 6 0 520.69 543.93 48.88 o 10 6 0 0.40 20.98 26.95 o 11 6 0 35.45 19.29 39.30 o 12 6 0 81.84 64.78 30.53 o -11 7 0 162.68 147.37 30.70 o -10 7 0 73.16 49.43 50.28 o -9 7 0 13.83 7.38 18.99 o -8 7 0 409.48 466.95 42.27 o -7 7 0 596.44 537.47 36.16 o -6 7 0 715.52 716.21 36.55 o -5 7 0 6.03 -6.56 18.08 o -4 7 0 198.22 232.76 25.11 o -3 7 0 185.00 145.42 22.11 o -2 7 0 939.87 956.06 26.90 o -1 7 0 1.66 2.20 12.28 o 0 7 0 1388.95 1350.61 31.76 o 1 7 0 608.96 564.32 22.63 o 2 7 0 217.44 226.08 17.00 o 3 7 0 1224.09 1064.52 38.70 o 4 7 0 89.39 109.24 21.71 o 5 7 0 242.24 255.55 26.32 o 6 7 0 499.15 413.80 31.49 o 7 7 0 390.46 360.52 30.35 o 8 7 0 1.73 -32.65 47.68 o 9 7 0 397.60 374.88 44.89 o 10 7 0 23.63 19.42 25.41 o 11 7 0 33.48 64.75 28.30 o -11 8 0 1.89 -1.74 29.12 o -10 8 0 5.49 37.04 25.90 o -9 8 0 106.09 53.69 28.70 o -8 8 0 383.04 325.59 30.91 o -7 8 0 339.99 327.88 29.38 o -6 8 0 962.76 1004.65 42.88 o -5 8 0 252.76 222.75 26.22 o -4 8 0 806.98 816.43 38.09 o -3 8 0 69.64 91.13 21.29 o -2 8 0 0.02 5.35 19.07 o -1 8 0 1731.20 1571.65 36.75 o 0 8 0 1356.08 1325.26 38.31 o 1 8 0 833.05 911.16 30.39 o 2 8 0 3251.68 3306.24 67.64 o 3 8 0 256.04 287.37 36.21 o 4 8 0 1050.19 963.35 41.06 o 5 8 0 269.32 262.32 27.93 o 6 8 0 30.39 53.82 26.08 o 7 8 0 470.26 457.34 44.32 o 8 8 0 619.41 647.26 69.05 o 9 8 0 63.01 75.91 31.15 o 10 8 0 73.69 63.10 30.81 o 11 8 0 53.95 54.96 33.35 o -10 9 0 101.29 81.97 39.78 o -9 9 0 21.77 -3.48 27.69 o -8 9 0 4.37 9.10 19.30 o -7 9 0 1117.92 1021.50 45.44 o -6 9 0 108.71 104.74 22.32 o -5 9 0 219.98 286.00 30.61 o -4 9 0 154.14 135.91 23.93 o -3 9 0 93.75 142.70 24.04 o -2 9 0 56.87 55.49 21.79 o -1 9 0 1368.31 1336.04 35.42 o 0 9 0 8.87 19.74 14.64 o 1 9 0 171.01 137.76 24.53 o 2 9 0 581.72 518.22 35.77 o 3 9 0 842.11 657.85 48.55 o 4 9 0 331.75 297.73 28.87 o 5 9 0 24.55 -9.31 18.92 o 6 9 0 544.26 611.09 67.37 o 7 9 0 127.51 146.77 34.57 o 8 9 0 200.81 98.89 30.75 o 9 9 0 374.40 306.97 43.22 o 10 9 0 5.05 70.55 33.61 o -9 10 0 0.53 7.73 32.54 o -8 10 0 8.95 2.26 27.65 o -7 10 0 1.67 -10.57 30.12 o -6 10 0 1138.83 1083.22 72.40 o -5 10 0 26.02 32.69 20.48 o -4 10 0 298.75 309.34 30.25 o -3 10 0 26.17 23.94 21.17 o -2 10 0 154.00 91.71 22.57 o -1 10 0 181.89 186.01 25.00 o 0 10 0 839.71 927.46 38.56 o 1 10 0 2.08 -18.24 18.24 o 2 10 0 127.34 122.37 24.33 o 3 10 0 6.26 26.74 19.98 o 4 10 0 9.34 -10.80 37.76 o 5 10 0 369.11 350.93 32.51 o 6 10 0 15.92 17.92 26.77 o 7 10 0 779.36 649.45 129.25 o 8 10 0 63.15 49.18 29.01 o 9 10 0 49.63 47.00 32.69 o -8 11 0 9.25 12.25 30.62 o -7 11 0 63.85 69.18 54.00 o -6 11 0 178.88 217.12 28.52 o -5 11 0 255.51 297.49 36.08 o -4 11 0 315.77 317.49 46.85 o -3 11 0 193.16 222.04 28.74 o -2 11 0 3.94 28.03 19.47 o -1 11 0 1801.65 1882.81 74.78 o 0 11 0 16.28 8.48 27.94 o 1 11 0 315.71 343.22 28.90 o 2 11 0 198.06 198.25 26.66 o 3 11 0 1.32 -1.20 20.88 o 4 11 0 43.25 10.14 20.09 o 5 11 0 48.19 47.08 21.24 o 6 11 0 113.49 143.27 32.55 o 7 11 0 518.98 482.80 92.43 o 8 11 0 127.91 93.85 34.61 o 9 11 0 47.43 93.83 42.44 o -7 12 0 16.88 0.81 23.35 o -6 12 0 115.72 128.59 47.76 o -5 12 0 54.86 55.43 22.07 o -4 12 0 10.10 -17.49 17.49 o -3 12 0 112.92 86.48 32.58 o -2 12 0 192.34 205.18 39.69 o -1 12 0 30.07 38.96 30.99 o 0 12 0 710.99 697.27 55.17 o 1 12 0 88.68 113.13 34.77 o 2 12 0 276.06 361.39 30.20 o 3 12 0 19.32 16.57 28.88 o 4 12 0 8.13 2.84 22.94 o 5 12 0 303.86 284.88 66.59 o 6 12 0 305.85 311.85 42.09 o 7 12 0 22.35 129.31 33.97 o 8 12 0 126.61 136.19 34.19 o -6 13 0 58.05 55.27 31.78 o -5 13 0 27.08 31.55 23.06 o -4 13 0 58.25 47.83 48.11 o -3 13 0 5.60 -6.46 30.38 o -2 13 0 68.95 93.20 35.92 o -1 13 0 0.19 55.70 30.91 o 0 13 0 293.36 267.44 43.81 o 1 13 0 123.02 88.60 33.91 o 2 13 0 191.29 197.63 37.57 o 3 13 0 1.10 -18.21 25.63 o 4 13 0 49.30 85.35 20.89 o 5 13 0 522.36 518.21 49.05 o 6 13 0 4.17 119.16 63.20 o -4 14 0 51.28 139.19 34.65 o -3 14 0 161.16 191.56 40.47 o -2 14 0 14.88 0.39 58.32 o -1 14 0 19.76 49.44 71.87 o 0 14 0 7.52 -9.70 31.22 o 1 14 0 19.49 21.40 31.31 o 2 14 0 22.76 46.74 32.13 o 3 14 0 140.95 173.59 47.83 o 4 14 0 76.79 74.72 49.11 o 5 14 0 3.58 6.50 40.27 o -1 15 0 28.03 108.96 34.81 o 0 15 0 4.44 31.56 30.01 o 1 15 0 0.73 100.69 34.19 o -3 -14 1 107.43 176.76 52.25 o -2 -14 1 12.96 82.24 29.79 o -1 -14 1 15.24 95.09 37.37 o 0 -14 1 5.77 2.75 29.79 o 1 -14 1 136.47 158.94 40.64 o 2 -14 1 280.43 310.03 45.50 o 3 -14 1 54.87 21.30 29.33 o -6 -13 1 43.93 63.92 29.34 o -5 -13 1 4.89 34.71 28.72 o -4 -13 1 129.02 170.68 29.63 o -3 -13 1 0.75 37.16 25.17 o -2 -13 1 74.62 126.53 59.29 o -1 -13 1 18.97 33.40 32.38 o 0 -13 1 22.63 22.90 32.12 o 1 -13 1 632.48 605.48 54.58 o 2 -13 1 35.73 -22.59 39.44 o 3 -13 1 184.21 158.33 39.99 o 4 -13 1 192.43 217.22 44.66 o 5 -13 1 13.84 165.24 64.51 o 6 -13 1 18.57 -12.72 27.38 o -7 -12 1 138.08 93.59 35.27 o -6 -12 1 261.83 292.08 39.03 o -5 -12 1 21.64 70.26 26.83 o -4 -12 1 21.62 29.66 34.42 o -3 -12 1 1.93 10.67 18.27 o -2 -12 1 21.80 29.70 15.76 o -1 -12 1 292.09 256.76 40.20 o 0 -12 1 3.85 75.69 31.99 o 1 -12 1 61.41 40.92 45.03 o 2 -12 1 122.96 106.44 84.62 o 3 -12 1 285.26 347.89 44.15 o 4 -12 1 100.81 108.76 23.53 o 5 -12 1 6.89 5.47 19.41 o 6 -12 1 1.44 14.76 24.55 o 7 -12 1 0.33 -13.73 36.99 o -8 -11 1 19.44 -28.01 28.01 o -7 -11 1 440.32 473.34 50.73 o -6 -11 1 1.08 -1.32 26.41 o -5 -11 1 155.31 113.32 30.51 o -4 -11 1 363.02 388.06 36.68 o -3 -11 1 7.02 4.52 20.34 o -2 -11 1 288.11 243.84 29.41 o -1 -11 1 261.70 302.45 26.88 o 0 -11 1 90.84 108.64 47.51 o 1 -11 1 291.96 271.59 51.48 o 2 -11 1 665.44 591.14 38.61 o 3 -11 1 157.86 190.56 27.51 o 4 -11 1 542.43 474.88 36.55 o 5 -11 1 12.66 34.62 20.40 o 6 -11 1 22.30 0.10 26.72 o 7 -11 1 137.92 174.64 35.88 o 8 -11 1 8.65 -17.61 31.43 o -9 -10 1 24.14 35.17 56.35 o -8 -10 1 219.97 272.62 42.47 o -7 -10 1 87.26 9.63 37.53 o -6 -10 1 155.50 116.52 32.50 o -5 -10 1 243.29 234.15 38.23 o -4 -10 1 98.39 85.14 23.34 o -3 -10 1 419.82 428.10 32.62 o -2 -10 1 31.45 4.37 20.03 o -1 -10 1 37.52 47.98 20.61 o 0 -10 1 516.29 451.72 32.95 o 1 -10 1 8.90 8.35 17.04 o 2 -10 1 95.78 127.24 28.25 o 3 -10 1 345.88 397.77 33.28 o 4 -10 1 37.31 18.32 19.55 o 5 -10 1 477.35 466.27 35.42 o 6 -10 1 182.16 187.88 26.78 o 7 -10 1 34.22 -7.37 38.73 o 8 -10 1 27.83 31.12 30.87 o 9 -10 1 164.47 131.67 41.60 o -10 -9 1 32.48 17.52 32.16 o -9 -9 1 3.00 -26.27 26.27 o -8 -9 1 106.90 131.18 36.25 o -7 -9 1 438.85 386.58 44.70 o -6 -9 1 790.47 718.91 53.48 o -5 -9 1 101.31 162.58 25.14 o -4 -9 1 2.08 3.29 19.25 o -3 -9 1 240.81 180.95 25.70 o -2 -9 1 38.38 5.97 19.62 o -1 -9 1 1421.55 1409.25 61.70 o 0 -9 1 17.72 46.43 15.81 o 1 -9 1 330.37 352.51 22.96 o 2 -9 1 44.85 96.33 26.94 o 3 -9 1 145.57 124.10 23.36 o 4 -9 1 181.36 161.19 24.78 o 5 -9 1 525.79 511.54 52.01 o 6 -9 1 89.37 87.52 25.70 o 7 -9 1 283.92 282.11 29.30 o 8 -9 1 24.06 -5.46 25.47 o 9 -9 1 206.67 129.27 38.15 o 10 -9 1 702.84 606.22 74.78 o -10 -8 1 103.02 119.04 68.25 o -9 -8 1 2.06 36.50 27.25 o -8 -8 1 8.14 22.80 44.80 o -7 -8 1 348.87 287.98 39.85 o -6 -8 1 3.69 7.82 24.41 o -5 -8 1 92.36 91.80 37.36 o -4 -8 1 75.07 95.90 24.21 o -3 -8 1 493.32 586.08 34.16 o -2 -8 1 1194.22 1241.10 37.58 o -1 -8 1 512.79 543.75 25.59 o 0 -8 1 631.13 679.87 53.53 o 1 -8 1 529.64 570.67 26.10 o 2 -8 1 1089.07 950.24 60.57 o 3 -8 1 66.34 73.26 21.16 o 4 -8 1 34.65 60.87 20.30 o 5 -8 1 47.84 40.21 19.22 o 6 -8 1 971.03 856.06 39.94 o 7 -8 1 1.41 53.80 35.27 o 8 -8 1 40.11 55.96 28.99 o 9 -8 1 93.87 141.98 53.07 o 10 -8 1 185.76 231.02 41.36 o -11 -7 1 91.30 65.07 56.04 o -10 -7 1 173.47 169.08 35.02 o -9 -7 1 189.65 132.21 45.00 o -8 -7 1 200.48 167.87 41.21 o -7 -7 1 0.49 18.67 32.34 o -6 -7 1 994.36 1069.09 43.09 o -5 -7 1 38.17 44.08 23.99 o -4 -7 1 66.51 91.54 21.83 o -3 -7 1 11.40 7.16 12.85 o -2 -7 1 1054.38 913.08 28.51 o -1 -7 1 634.57 582.05 33.28 o 0 -7 1 1422.39 1488.53 51.03 o 1 -7 1 311.84 357.58 23.26 o 2 -7 1 164.92 148.25 16.80 o 3 -7 1 138.51 105.37 21.26 o 4 -7 1 24.54 18.37 23.15 o 5 -7 1 1446.75 1336.73 44.40 o 6 -7 1 391.25 394.78 29.16 o 7 -7 1 1407.69 1441.53 48.67 o 8 -7 1 15.85 3.86 19.34 o 9 -7 1 8.29 19.43 26.05 o 10 -7 1 23.47 44.47 26.97 o 11 -7 1 727.63 562.64 53.08 o -11 -6 1 0.07 -16.42 24.84 o -10 -6 1 1093.04 1115.20 77.74 o -9 -6 1 45.60 39.93 27.60 o -8 -6 1 45.07 52.21 28.70 o -7 -6 1 12.06 1.19 23.94 o -6 -6 1 165.97 144.27 23.63 o -5 -6 1 1893.02 1751.89 65.82 o 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