#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/51/2205151.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_2205151_Fobs loop_ _publ_author_name 'Su, Jian-Rong' 'Gu, Jian-Ming' 'Xu, Duan-Jun' _publ_section_title ; Bis(1H-benzimidazole-\kN^3^)bis(4-hydroxybenzoato-\k^2^O,O')copper(II) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m244 _journal_page_last m246 _journal_volume 61 _journal_year 2005 _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 115.035 _cell_angle_gamma 90.000 _cell_length_a 11.2017 _cell_length_b 9.7789 _cell_length_c 13.2237 _exptl_crystal_F_000 590.00 _reflns_d_resolution_high 0.8334 _[local]_cod_data_source_file sj6045Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' new in P 1 21/n 1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 164.45 _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 6173.50 5831.33 136.54 o 4 0 0 3217.58 3384.40 11.97 o 6 0 0 2040.98 2192.88 199.17 o 8 0 0 68.53 55.95 2.61 o 10 0 0 1.15 4.68 2.88 o 12 0 0 83.40 64.03 3.69 o 1 1 0 6753.62 6689.02 21.35 o 2 1 0 1595.82 1587.51 33.42 o 3 1 0 4738.54 4790.12 31.82 o 4 1 0 249.37 279.82 10.71 o 5 1 0 3875.15 4236.28 180.04 o 6 1 0 305.17 376.36 15.67 o 7 1 0 1298.92 1306.91 61.39 o 8 1 0 167.73 144.49 4.62 o 9 1 0 18.45 17.40 2.00 o 10 1 0 132.05 112.03 4.11 o 11 1 0 26.18 25.33 3.86 o 12 1 0 0.73 4.67 3.46 o 0 2 0 0.35 10.52 1.12 o 1 2 0 2135.96 2180.27 34.20 o 2 2 0 10070.85 9401.64 142.11 o 3 2 0 38.71 47.38 1.39 o 4 2 0 768.23 647.08 23.46 o 5 2 0 38.09 49.76 1.23 o 6 2 0 1136.76 1096.50 30.15 o 7 2 0 6.22 4.56 1.72 o 8 2 0 192.95 223.34 12.75 o 9 2 0 133.00 136.99 6.70 o 10 2 0 146.10 158.64 5.28 o 11 2 0 17.28 18.64 1.95 o 12 2 0 79.38 106.77 4.76 o 1 3 0 246.59 239.07 3.28 o 2 3 0 3430.23 3400.00 81.18 o 3 3 0 1428.98 1355.81 38.33 o 4 3 0 135.88 175.31 4.46 o 5 3 0 1712.49 1688.29 23.98 o 6 3 0 223.22 240.34 4.60 o 7 3 0 1879.20 1965.23 116.97 o 8 3 0 1116.62 1213.48 52.88 o 9 3 0 1351.08 1316.21 52.50 o 10 3 0 0.04 0.39 1.55 o 11 3 0 105.98 113.85 4.92 o 0 4 0 866.65 805.55 52.39 o 1 4 0 656.11 695.82 7.24 o 2 4 0 1755.68 1792.75 16.01 o 3 4 0 4117.82 4575.13 39.21 o 4 4 0 2008.71 2133.61 26.95 o 5 4 0 56.32 43.62 0.89 o 6 4 0 864.71 870.93 30.99 o 7 4 0 766.50 711.02 40.59 o 8 4 0 425.45 399.13 25.42 o 9 4 0 0.95 0.16 1.51 o 10 4 0 208.88 228.86 7.55 o 11 4 0 6.75 6.65 6.37 o 1 5 0 308.55 255.34 4.70 o 2 5 0 659.45 704.16 15.51 o 3 5 0 867.51 710.93 20.20 o 4 5 0 4.50 6.62 1.63 o 5 5 0 453.61 462.71 17.73 o 6 5 0 568.02 499.39 20.18 o 7 5 0 30.04 29.70 1.42 o 8 5 0 8.43 8.51 2.12 o 9 5 0 103.29 101.62 2.68 o 10 5 0 1.86 3.47 2.11 o 11 5 0 253.07 228.67 13.73 o 0 6 0 525.83 568.17 9.07 o 1 6 0 270.05 321.36 4.41 o 2 6 0 674.40 749.08 20.30 o 3 6 0 58.47 64.24 3.31 o 4 6 0 1020.96 1109.96 36.33 o 5 6 0 86.27 107.23 3.12 o 6 6 0 8.98 11.34 2.36 o 7 6 0 137.76 98.20 22.29 o 8 6 0 222.54 193.61 16.90 o 9 6 0 18.47 12.68 2.34 o 10 6 0 101.12 99.03 6.73 o 1 7 0 213.54 221.69 3.31 o 2 7 0 74.37 70.19 2.44 o 3 7 0 1112.72 1140.21 34.30 o 4 7 0 0.33 8.97 4.58 o 5 7 0 50.04 50.50 3.17 o 6 7 0 47.67 47.90 2.08 o 7 7 0 411.75 376.53 16.20 o 8 7 0 0.01 4.13 5.18 o 9 7 0 210.55 209.35 8.36 o 0 8 0 45.10 49.70 2.80 o 1 8 0 56.01 44.63 2.46 o 2 8 0 222.33 218.00 7.83 o 3 8 0 251.00 238.26 6.76 o 4 8 0 220.28 208.21 3.62 o 5 8 0 0.71 -4.49 4.50 o 6 8 0 131.76 125.63 9.39 o 7 8 0 2.24 -1.10 5.17 o 8 8 0 150.40 163.94 6.68 o 1 9 0 223.34 199.53 7.36 o 2 9 0 22.26 27.20 3.26 o 3 9 0 2.71 5.64 2.54 o 4 9 0 49.92 50.07 3.06 o 5 9 0 345.79 357.23 7.26 o 6 9 0 1.51 2.25 6.87 o 7 9 0 161.62 152.02 8.12 o 0 10 0 445.98 437.50 25.68 o 1 10 0 3.97 2.06 1.23 o 2 10 0 303.22 307.99 17.47 o 3 10 0 6.39 9.20 3.16 o 5 10 0 7.30 14.23 5.08 o 6 10 0 138.36 162.36 6.07 o 1 11 0 233.51 231.42 12.14 o 2 11 0 1.57 7.80 2.62 o 3 11 0 93.29 112.25 15.87 o 4 11 0 2.97 -4.84 4.85 o -11 0 1 643.33 661.46 53.20 o -9 0 1 180.56 200.48 4.05 o -7 0 1 383.30 373.20 9.97 o -5 0 1 828.03 757.76 16.65 o -3 0 1 73.34 98.15 4.91 o -1 0 1 9983.54 9988.50 7.53 o 1 0 1 27042.47 24241.01 581.77 o 5 0 1 5980.78 6126.75 10.49 o 7 0 1 280.37 281.02 3.02 o 9 0 1 231.33 265.56 34.48 o 11 0 1 104.67 120.41 3.42 o -12 1 1 249.14 225.15 14.50 o -11 1 1 95.76 90.96 3.97 o -10 1 1 97.75 109.02 8.34 o -9 1 1 759.06 810.54 19.47 o -8 1 1 524.82 536.48 24.83 o -7 1 1 117.70 125.27 2.63 o -6 1 1 2292.11 2305.05 48.00 o -5 1 1 594.66 612.70 14.25 o -4 1 1 1182.45 1130.71 23.01 o -3 1 1 465.01 480.84 26.85 o -2 1 1 1252.27 1374.39 60.42 o -1 1 1 325.99 299.07 3.84 o 0 1 1 911.77 982.86 7.87 o 1 1 1 3186.13 3315.67 11.87 o 2 1 1 2835.86 2054.75 276.96 o 3 1 1 99.10 66.50 2.10 o 4 1 1 247.61 233.95 4.34 o 5 1 1 186.26 182.82 2.33 o 6 1 1 1690.73 1604.34 33.29 o 7 1 1 2.57 1.18 1.49 o 8 1 1 727.17 740.10 70.12 o 9 1 1 213.15 207.99 11.05 o 10 1 1 9.14 7.10 2.56 o 11 1 1 3.54 4.21 2.67 o -12 2 1 3.48 9.43 6.89 o -11 2 1 11.50 20.45 2.09 o -10 2 1 39.31 47.34 3.55 o -9 2 1 70.51 66.25 3.55 o -8 2 1 130.35 138.36 3.24 o -7 2 1 1033.17 1028.82 10.92 o -6 2 1 86.75 101.59 1.79 o -5 2 1 513.25 410.88 9.19 o -4 2 1 307.28 303.59 7.20 o -3 2 1 258.81 207.68 8.18 o -2 2 1 10.41 21.79 1.09 o -1 2 1 13690.47 12287.46 140.22 o 0 2 1 306.46 390.93 9.42 o 1 2 1 927.05 847.40 14.54 o 2 2 1 2663.08 2642.98 51.78 o 3 2 1 2481.92 2367.96 63.71 o 4 2 1 133.79 156.46 2.79 o 5 2 1 98.87 65.78 1.77 o 6 2 1 2.10 3.30 1.19 o 7 2 1 815.53 865.16 55.75 o 8 2 1 173.09 163.96 6.65 o 9 2 1 72.01 62.61 6.00 o 10 2 1 0.11 4.84 2.54 o 11 2 1 76.16 63.87 3.46 o -12 3 1 10.81 15.04 3.71 o -11 3 1 81.45 71.48 4.68 o -10 3 1 518.78 464.89 19.69 o -9 3 1 38.21 45.56 2.18 o -8 3 1 569.00 500.05 15.96 o -7 3 1 369.90 364.06 5.03 o -6 3 1 2051.12 2022.70 21.32 o -5 3 1 882.76 841.42 16.37 o -4 3 1 1994.52 1707.30 38.22 o -3 3 1 45.23 79.52 3.58 o -2 3 1 6126.01 5643.43 118.44 o -1 3 1 1217.85 1464.34 23.03 o 0 3 1 1751.44 1761.99 61.66 o 1 3 1 25.89 36.23 0.66 o 2 3 1 672.78 518.24 14.44 o 3 3 1 146.67 162.61 2.15 o 4 3 1 1865.19 1794.06 24.15 o 5 3 1 142.30 193.88 6.82 o 6 3 1 906.80 954.00 62.44 o 7 3 1 72.15 48.05 11.49 o 8 3 1 190.79 154.82 5.77 o 9 3 1 0.01 -2.95 2.95 o 10 3 1 289.50 280.13 7.80 o 11 3 1 10.55 15.12 6.46 o -11 4 1 150.87 153.78 6.17 o -10 4 1 44.39 37.98 2.39 o -9 4 1 152.93 145.36 10.23 o -8 4 1 98.99 102.09 6.60 o -7 4 1 262.21 241.42 6.45 o -6 4 1 35.04 28.59 1.39 o -5 4 1 863.61 794.17 14.27 o -4 4 1 258.00 239.63 4.47 o -3 4 1 5117.54 5113.18 84.33 o -2 4 1 1301.56 1485.33 24.54 o -1 4 1 1305.26 1292.99 14.21 o 0 4 1 42.32 34.65 0.95 o 1 4 1 880.22 823.36 12.78 o 2 4 1 1469.18 1458.25 24.66 o 3 4 1 2074.74 1978.58 39.36 o 4 4 1 44.73 76.16 1.17 o 5 4 1 1243.22 1219.48 15.48 o 6 4 1 364.59 380.08 6.04 o 7 4 1 207.41 202.09 2.44 o 8 4 1 318.96 339.40 18.72 o 9 4 1 182.34 188.01 14.27 o 10 4 1 18.31 18.86 2.85 o 11 4 1 165.34 174.92 6.45 o -11 5 1 10.98 8.94 4.65 o -10 5 1 261.10 193.77 37.41 o -9 5 1 11.56 11.84 1.80 o -8 5 1 232.10 209.37 9.63 o -7 5 1 20.31 16.19 1.47 o -6 5 1 13.12 13.25 1.33 o -5 5 1 77.58 77.43 1.70 o -4 5 1 1277.87 1233.19 11.90 o -3 5 1 3.99 5.41 1.73 o -2 5 1 224.29 188.89 2.87 o -1 5 1 1085.01 1153.17 23.28 o 0 5 1 1058.31 1053.20 14.81 o 1 5 1 6.28 12.84 1.39 o 2 5 1 1144.58 1059.20 23.17 o 3 5 1 57.30 67.26 1.12 o 4 5 1 700.97 665.11 5.43 o 5 5 1 17.50 21.31 0.84 o 6 5 1 2.08 2.21 1.24 o 7 5 1 227.42 233.24 7.08 o 8 5 1 54.17 54.27 3.84 o 9 5 1 0.00 0.59 1.85 o 10 5 1 151.16 149.27 9.04 o -10 6 1 1.39 5.61 3.58 o -9 6 1 517.22 489.58 21.29 o -8 6 1 18.26 15.92 1.79 o -7 6 1 73.70 59.67 6.41 o -6 6 1 0.13 -0.20 1.92 o -5 6 1 459.60 474.34 3.82 o -4 6 1 79.69 74.36 2.37 o -3 6 1 2133.15 2318.64 24.05 o -2 6 1 1111.40 1192.67 8.33 o -1 6 1 592.95 571.29 6.63 o 0 6 1 16.15 18.14 0.84 o 1 6 1 799.09 769.76 15.84 o 2 6 1 134.96 170.07 2.47 o 3 6 1 1270.60 1276.85 21.49 o 4 6 1 22.19 31.40 1.79 o 5 6 1 767.74 757.70 20.52 o 6 6 1 9.17 14.99 6.93 o 7 6 1 261.90 242.44 32.84 o 8 6 1 27.59 19.55 4.25 o 9 6 1 148.71 125.64 6.36 o 10 6 1 1.93 7.02 7.11 o -10 7 1 148.98 156.84 9.01 o -9 7 1 3.26 4.76 4.68 o -8 7 1 627.86 626.97 18.69 o -7 7 1 165.07 160.18 6.82 o -6 7 1 441.14 466.43 7.34 o -5 7 1 5.35 4.14 2.84 o -4 7 1 727.80 770.07 5.80 o -3 7 1 106.45 112.24 1.84 o -2 7 1 2264.29 2275.69 7.94 o -1 7 1 9.35 13.07 1.00 o 0 7 1 43.04 33.88 1.15 o 1 7 1 12.86 11.19 1.33 o 2 7 1 1004.27 999.34 17.34 o 3 7 1 134.68 146.42 3.04 o 4 7 1 719.71 666.48 6.28 o 5 7 1 90.40 92.74 10.51 o 6 7 1 97.68 106.03 16.71 o 7 7 1 7.21 19.24 5.40 o 8 7 1 262.15 276.95 17.22 o 9 7 1 2.67 5.55 7.33 o -9 8 1 168.90 185.38 9.36 o -8 8 1 24.00 16.31 3.98 o -7 8 1 151.12 179.31 8.34 o -6 8 1 88.55 80.79 3.59 o -5 8 1 421.34 449.75 3.07 o -4 8 1 85.67 88.30 2.41 o -3 8 1 206.94 204.12 4.04 o -2 8 1 169.78 160.39 10.06 o -1 8 1 89.76 89.57 2.45 o 0 8 1 238.93 248.99 6.24 o 1 8 1 194.89 188.07 11.87 o 2 8 1 0.21 -0.36 4.07 o 3 8 1 403.29 493.53 30.32 o 4 8 1 18.44 15.35 4.50 o 5 8 1 78.29 107.54 13.05 o 6 8 1 4.35 -0.82 5.58 o 7 8 1 103.42 121.85 5.38 o 8 8 1 44.53 44.52 6.52 o -8 9 1 86.30 104.39 6.17 o -7 9 1 6.36 13.56 4.87 o -6 9 1 419.16 398.95 7.91 o -5 9 1 56.54 63.88 3.53 o -4 9 1 249.50 253.06 4.91 o -3 9 1 20.40 21.84 3.19 o -2 9 1 265.22 280.68 5.03 o -1 9 1 3.78 3.00 1.65 o 0 9 1 405.49 401.71 11.26 o 1 9 1 183.44 164.58 9.13 o 2 9 1 6.72 11.75 2.65 o 3 9 1 98.47 88.62 3.35 o 4 9 1 47.39 62.97 5.14 o 5 9 1 41.54 37.61 4.91 o 6 9 1 199.84 213.24 8.36 o 7 9 1 0.04 4.03 6.35 o -6 10 1 10.41 12.43 3.49 o -5 10 1 112.74 101.27 4.95 o -4 10 1 14.02 22.11 3.41 o -3 10 1 187.43 170.00 3.51 o -2 10 1 49.18 41.49 2.93 o -1 10 1 320.94 290.73 15.35 o 0 10 1 27.04 16.41 1.48 o 1 10 1 803.28 753.77 40.98 o 2 10 1 0.83 1.01 2.41 o 3 10 1 273.30 270.41 6.76 o 4 10 1 7.62 5.06 8.46 o 5 10 1 38.73 52.63 9.24 o -4 11 1 162.29 175.58 11.72 o -3 11 1 31.37 20.60 3.95 o -2 11 1 144.09 133.08 11.66 o -1 11 1 2.38 4.51 2.58 o 0 11 1 291.48 264.41 16.23 o 1 11 1 0.07 2.27 2.33 o 2 11 1 133.38 131.22 4.30 o 3 11 1 0.48 4.44 3.19 o -12 0 2 89.17 87.89 7.04 o -10 0 2 86.83 73.02 7.69 o -8 0 2 127.37 115.47 3.96 o -6 0 2 512.40 470.86 2.88 o -4 0 2 122.41 159.84 6.95 o -2 0 2 3299.90 2910.05 184.28 o 0 0 2 13332.30 12497.90 331.74 o 2 0 2 2101.80 2228.62 29.33 o 4 0 2 2847.48 2966.13 63.43 o 6 0 2 1926.57 1781.18 8.31 o 8 0 2 357.02 364.35 10.92 o 10 0 2 385.70 398.74 57.46 o -12 1 2 0.38 -1.54 3.41 o -11 1 2 152.21 145.49 7.37 o -10 1 2 381.25 464.92 9.78 o -9 1 2 85.59 105.64 2.64 o -8 1 2 0.94 3.32 2.03 o -7 1 2 729.72 707.30 32.14 o -6 1 2 1447.86 1753.96 62.14 o -5 1 2 908.73 898.17 44.19 o -4 1 2 146.52 158.27 6.61 o -3 1 2 146.61 135.84 2.90 o -2 1 2 4283.21 4304.16 157.26 o -1 1 2 933.39 934.93 24.70 o 0 1 2 2979.36 3010.10 30.95 o 1 1 2 7089.20 6869.90 18.96 o 2 1 2 1070.28 1056.05 37.08 o 3 1 2 260.65 225.62 7.85 o 4 1 2 843.54 889.87 11.34 o 5 1 2 812.73 678.55 31.73 o 6 1 2 49.21 54.04 1.73 o 7 1 2 1258.10 1229.08 19.48 o 8 1 2 83.15 72.83 2.26 o 9 1 2 317.51 323.65 15.33 o 10 1 2 6.92 7.37 6.58 o 11 1 2 152.14 158.48 7.20 o -12 2 2 191.26 190.40 6.12 o -11 2 2 23.88 26.07 3.07 o -10 2 2 115.17 112.23 5.58 o -9 2 2 72.90 81.75 7.70 o -8 2 2 235.06 226.31 2.63 o -7 2 2 41.93 30.08 1.74 o -6 2 2 385.44 334.54 13.77 o -5 2 2 1374.31 1450.90 17.71 o -4 2 2 65.02 36.49 1.58 o -3 2 2 421.09 477.89 10.13 o -2 2 2 1236.21 1308.60 18.63 o -1 2 2 17397.65 15455.14 123.51 o 0 2 2 40.10 39.79 0.84 o 1 2 2 279.13 291.08 3.86 o 2 2 2 1543.69 1567.06 27.67 o 3 2 2 791.06 807.79 18.32 o 4 2 2 1915.73 1925.80 55.59 o 5 2 2 1501.31 1508.57 16.17 o 6 2 2 1265.03 1254.57 60.60 o 7 2 2 44.71 40.76 2.32 o 8 2 2 942.37 917.20 38.99 o 9 2 2 0.02 -0.44 2.98 o 10 2 2 218.25 226.50 19.63 o 11 2 2 5.75 6.95 5.04 o -12 3 2 105.53 91.30 6.13 o -11 3 2 198.60 197.45 8.80 o -10 3 2 56.49 53.31 2.66 o -9 3 2 1495.28 1568.50 38.68 o -8 3 2 30.53 33.70 3.12 o -7 3 2 298.40 309.53 11.57 o -6 3 2 13.08 19.30 1.42 o -5 3 2 2224.42 2555.33 89.95 o -4 3 2 95.98 119.94 3.40 o -3 3 2 22.40 26.00 1.32 o -2 3 2 7095.29 6906.63 50.49 o -1 3 2 4160.62 4439.75 40.23 o 0 3 2 1866.30 1880.59 34.37 o 1 3 2 863.58 841.95 14.52 o 2 3 2 457.78 493.69 5.51 o 3 3 2 591.61 584.11 5.57 o 4 3 2 713.69 688.99 25.56 o 5 3 2 1813.69 1762.29 62.33 o 6 3 2 153.56 147.74 3.37 o 7 3 2 874.78 862.04 13.84 o 8 3 2 0.54 0.53 2.27 o 9 3 2 126.39 129.96 3.01 o 10 3 2 15.89 20.58 2.74 o -12 4 2 91.88 97.08 6.85 o -11 4 2 119.70 104.55 4.50 o -10 4 2 243.38 238.62 8.73 o -9 4 2 47.96 44.20 1.98 o -8 4 2 620.56 632.97 7.85 o -7 4 2 45.68 48.05 2.31 o -6 4 2 967.26 1008.97 15.49 o -5 4 2 1.79 2.53 0.84 o -4 4 2 991.77 1047.91 22.16 o -3 4 2 77.90 67.26 1.86 o -2 4 2 6005.28 6255.81 88.71 o -1 4 2 197.97 217.42 7.47 o 0 4 2 352.46 287.34 2.55 o 1 4 2 123.21 167.34 2.35 o 2 4 2 1831.29 1849.46 18.58 o 3 4 2 30.46 19.06 1.29 o 4 4 2 1245.74 1178.77 22.33 o 5 4 2 52.13 49.52 1.99 o 6 4 2 995.39 1097.41 51.37 o 7 4 2 16.62 15.87 1.91 o 8 4 2 155.53 137.90 4.65 o 9 4 2 3.46 6.04 2.66 o 10 4 2 68.15 71.05 8.73 o -11 5 2 152.83 139.37 8.35 o -10 5 2 6.66 3.42 1.79 o -9 5 2 214.49 189.85 8.18 o -8 5 2 51.89 46.32 1.65 o -7 5 2 657.21 660.06 13.51 o -6 5 2 4.13 6.65 1.73 o -5 5 2 358.31 265.16 9.94 o -4 5 2 64.87 68.16 1.18 o -3 5 2 4979.03 4853.85 109.45 o -2 5 2 831.25 936.39 17.34 o -1 5 2 1729.78 1688.75 18.20 o 0 5 2 314.18 306.63 2.69 o 1 5 2 2060.10 2124.31 16.90 o 2 5 2 336.75 381.80 28.20 o 3 5 2 1797.50 1831.21 33.52 o 4 5 2 0.54 1.22 1.52 o 5 5 2 120.01 111.67 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