#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/72/2207269.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_2207269_Fobs loop_ _publ_author_name 'Li, Xin-Hua' _publ_section_title ; Bis(dimethylammonium) aquadioxalatocuprate(II) monohydrate ; _journal_coeditor_code IS6133 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2327 _journal_page_last m2328 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 118.103 _cell_angle_gamma 90.000 _cell_length_a 11.7600 _cell_length_b 9.5328 _cell_length_c 15.3997 _exptl_crystal_F_000 763.84 _reflns_d_resolution_high 0.8378 _[local]_cod_data_source_file is6133Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' l050124m in P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 243.66 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 667.81 693.21 13.93 o 2 0 0 2244.93 1904.23 37.63 o 3 0 0 1266.53 1277.79 25.62 o 4 0 0 6748.91 6668.73 105.92 o 5 0 0 131.25 104.67 6.70 o 6 0 0 190.15 169.62 4.60 o 7 0 0 1368.67 1370.86 24.15 o 8 0 0 1545.01 1442.19 32.32 o 9 0 0 283.88 294.07 10.04 o 10 0 0 1705.10 1686.01 55.36 o 11 0 0 587.07 581.44 25.26 o 12 0 0 12.68 13.22 6.43 o 1 1 0 110.38 119.12 3.15 o 2 1 0 447.48 457.97 5.69 o 3 1 0 275.16 273.27 3.89 o 4 1 0 1825.25 2225.83 25.81 o 5 1 0 861.84 880.14 11.11 o 6 1 0 796.47 801.26 11.57 o 7 1 0 216.22 197.92 4.36 o 8 1 0 40.89 33.56 2.06 o 9 1 0 133.51 125.47 5.30 o 10 1 0 164.90 143.56 7.67 o 11 1 0 573.95 575.80 17.77 o 12 1 0 27.83 26.36 5.05 o 0 2 0 7295.63 6836.60 188.98 o 1 2 0 3140.11 3315.02 45.37 o 2 2 0 59367.96 54906.81 754.40 o 3 2 0 0.81 -0.77 0.51 o 4 2 0 679.05 501.08 6.76 o 5 2 0 78.04 76.94 2.65 o 6 2 0 3049.76 3081.96 35.88 o 7 2 0 4.27 4.38 1.70 o 8 2 0 2166.76 2313.93 30.94 o 9 2 0 1218.83 1209.73 23.48 o 10 2 0 340.54 335.93 13.69 o 11 2 0 54.92 59.77 8.76 o 12 2 0 201.40 215.67 10.46 o 1 3 0 1474.32 1516.75 21.74 o 2 3 0 7635.55 8483.33 114.92 o 3 3 0 705.70 816.20 11.41 o 4 3 0 535.08 583.27 7.83 o 5 3 0 187.94 181.51 3.43 o 6 3 0 652.07 714.67 9.75 o 7 3 0 219.06 201.54 4.67 o 8 3 0 1029.07 1038.99 15.56 o 9 3 0 109.46 105.57 5.77 o 10 3 0 169.55 169.62 8.39 o 11 3 0 64.43 56.34 9.63 o 0 4 0 2190.12 2091.31 60.84 o 1 4 0 1488.65 1618.06 23.52 o 2 4 0 2806.29 2582.69 36.58 o 3 4 0 3813.46 4022.17 56.81 o 4 4 0 7192.50 7445.15 103.52 o 5 4 0 42.31 39.14 1.67 o 6 4 0 2494.59 2617.17 34.38 o 7 4 0 978.76 980.27 14.75 o 8 4 0 1601.61 1687.19 23.75 o 9 4 0 33.12 36.57 2.96 o 10 4 0 148.38 149.22 7.40 o 11 4 0 133.60 135.03 15.49 o 1 5 0 215.48 211.51 6.41 o 2 5 0 358.37 401.43 7.62 o 3 5 0 591.16 620.15 12.59 o 4 5 0 2.23 2.95 1.35 o 5 5 0 16.57 19.07 1.60 o 6 5 0 2715.19 2826.65 41.80 o 7 5 0 39.42 39.67 2.49 o 8 5 0 53.40 50.77 3.24 o 9 5 0 23.71 25.10 3.28 o 10 5 0 11.55 15.49 4.09 o 11 5 0 0.25 -3.82 4.46 o 0 6 0 379.02 350.20 14.60 o 1 6 0 53.03 58.20 5.30 o 2 6 0 2023.70 2001.68 34.36 o 3 6 0 12.82 13.74 2.79 o 4 6 0 1370.63 1416.01 22.36 o 5 6 0 1422.58 1298.05 30.73 o 6 6 0 3156.22 3226.08 47.64 o 7 6 0 95.16 94.65 4.19 o 8 6 0 38.59 40.16 3.74 o 9 6 0 196.68 182.46 7.22 o 10 6 0 315.08 341.18 10.47 o 1 7 0 75.80 83.44 3.93 o 2 7 0 39.32 30.04 2.83 o 3 7 0 1.51 1.02 1.63 o 4 7 0 714.00 718.57 15.16 o 5 7 0 226.63 245.08 6.56 o 6 7 0 77.11 73.84 3.85 o 7 7 0 0.26 -0.11 1.92 o 8 7 0 76.05 69.34 4.70 o 9 7 0 3.20 4.13 2.58 o 0 8 0 522.61 530.57 17.16 o 1 8 0 33.40 33.22 3.19 o 2 8 0 206.33 189.30 6.44 o 3 8 0 10.60 9.99 3.06 o 4 8 0 1569.19 1676.69 38.35 o 5 8 0 16.30 24.51 5.67 o 6 8 0 100.33 105.63 5.27 o 7 8 0 279.32 227.27 19.04 o 8 8 0 485.51 489.45 16.07 o 1 9 0 23.66 22.65 3.40 o 2 9 0 0.14 0.33 2.14 o 3 9 0 135.60 124.78 7.21 o 4 9 0 0.40 0.51 3.04 o 5 9 0 61.31 57.46 5.52 o 6 9 0 1.25 1.77 3.42 o 7 9 0 102.52 98.39 10.59 o 0 10 0 77.23 86.57 6.31 o 1 10 0 0.04 3.57 2.13 o 2 10 0 271.11 275.72 14.30 o 3 10 0 13.80 13.28 4.22 o 4 10 0 76.19 71.80 6.27 o 5 10 0 17.54 22.85 4.97 o 1 11 0 25.55 30.57 3.52 o 2 11 0 0.16 -3.32 2.53 o 3 11 0 14.76 17.49 3.55 o -12 1 1 40.20 41.60 5.64 o -11 1 1 634.47 648.51 28.67 o -10 1 1 659.00 649.13 14.77 o -9 1 1 943.49 880.38 33.34 o -8 1 1 2123.22 2071.01 31.51 o -7 1 1 64.92 52.80 2.19 o -6 1 1 2457.16 2468.80 28.89 o -5 1 1 36.93 21.52 1.09 o -4 1 1 4173.22 3949.04 44.79 o -3 1 1 359.55 404.00 5.26 o -2 1 1 13890.61 13710.12 187.13 o -1 1 1 2263.70 2425.81 33.64 o 0 1 1 25867.25 23140.71 428.21 o 1 1 1 481.54 462.39 5.70 o 2 1 1 50.64 57.25 1.78 o 3 1 1 353.26 381.01 5.19 o 4 1 1 38.59 29.28 3.51 o 5 1 1 6.99 6.41 0.98 o 6 1 1 5012.34 4977.08 56.85 o 7 1 1 510.33 511.19 8.17 o 8 1 1 2683.89 2725.84 40.26 o 9 1 1 518.53 507.04 15.38 o 10 1 1 1366.51 1396.27 33.87 o 11 1 1 137.74 134.93 8.13 o -12 2 1 10.18 9.25 3.92 o -11 2 1 43.58 49.95 12.34 o -10 2 1 162.32 164.08 7.83 o -9 2 1 863.06 821.35 14.73 o -8 2 1 585.97 584.65 9.68 o -7 2 1 140.06 138.08 3.62 o -6 2 1 44.52 44.11 1.58 o -5 2 1 11.18 12.93 0.88 o -4 2 1 523.89 441.49 6.48 o -3 2 1 7999.76 8174.72 100.61 o -2 2 1 29050.91 26796.55 551.57 o -1 2 1 156.69 143.66 3.03 o 0 2 1 621.60 774.58 13.30 o 1 2 1 495.15 520.99 7.93 o 2 2 1 589.37 487.53 6.86 o 3 2 1 104.42 122.51 2.40 o 4 2 1 1.79 2.72 0.66 o 5 2 1 102.42 89.99 2.26 o 6 2 1 0.88 1.09 0.82 o 7 2 1 17.24 16.26 1.58 o 8 2 1 658.97 694.84 12.66 o 9 2 1 23.70 31.54 4.27 o 10 2 1 179.23 185.12 8.96 o 11 2 1 449.12 447.00 15.45 o -12 3 1 110.07 104.90 7.66 o -11 3 1 74.50 65.58 5.93 o -10 3 1 65.01 66.87 4.38 o -9 3 1 655.80 633.03 13.30 o -8 3 1 1543.85 1656.61 23.12 o -7 3 1 448.58 454.67 7.92 o -6 3 1 3617.62 3698.72 47.33 o -5 3 1 29.39 35.00 2.11 o -4 3 1 8534.50 8279.74 102.36 o -3 3 1 8542.05 8636.22 118.99 o -2 3 1 16338.18 15664.63 413.71 o -1 3 1 163.38 190.62 4.75 o 0 3 1 315.14 369.62 7.30 o 1 3 1 3113.75 3201.89 51.81 o 2 3 1 5543.36 5314.11 65.12 o 3 3 1 186.95 215.55 3.90 o 4 3 1 4101.16 4000.26 45.81 o 5 3 1 4.23 6.71 1.84 o 6 3 1 1638.91 1650.35 20.24 o 7 3 1 9.69 15.15 1.70 o 8 3 1 2374.43 2437.79 36.73 o 9 3 1 6.47 5.18 2.94 o 10 3 1 49.35 49.71 6.09 o 11 3 1 63.81 75.46 6.57 o -11 4 1 34.25 35.60 5.01 o -10 4 1 10.94 15.54 3.24 o -9 4 1 48.39 41.98 3.28 o -8 4 1 823.01 819.08 15.04 o -7 4 1 160.50 161.07 4.76 o -6 4 1 303.09 283.46 5.64 o -5 4 1 180.30 170.50 4.64 o -4 4 1 812.97 898.13 14.47 o -3 4 1 1762.02 1934.58 28.35 o -2 4 1 853.67 906.23 14.03 o -1 4 1 4.10 5.11 1.30 o 0 4 1 715.70 755.09 13.87 o 1 4 1 57.17 65.09 2.75 o 2 4 1 1890.35 2105.51 30.19 o 3 4 1 501.71 507.01 10.35 o 4 4 1 464.98 438.59 6.49 o 5 4 1 161.15 132.01 3.32 o 6 4 1 1408.07 1425.98 36.29 o 7 4 1 477.28 454.31 8.24 o 8 4 1 20.46 16.22 2.27 o 9 4 1 295.77 301.02 7.70 o 10 4 1 1.97 1.08 3.27 o 11 4 1 22.50 27.23 7.10 o -11 5 1 183.77 190.40 9.40 o -10 5 1 366.74 405.44 15.47 o -9 5 1 23.90 23.90 2.68 o -8 5 1 354.96 362.72 8.37 o -7 5 1 206.46 208.61 5.80 o -6 5 1 1630.44 1625.42 55.78 o -5 5 1 2010.79 1990.40 37.19 o -4 5 1 2800.08 2798.69 40.76 o -3 5 1 1.27 2.05 1.24 o -2 5 1 710.54 703.58 13.63 o -1 5 1 60.85 49.19 4.67 o 0 5 1 4338.03 4299.17 69.92 o 1 5 1 2.96 0.69 1.14 o 2 5 1 939.26 974.68 15.47 o 3 5 1 27.01 19.30 2.83 o 4 5 1 4712.82 4872.06 69.12 o 5 5 1 47.99 37.32 2.61 o 6 5 1 3558.63 3698.10 47.98 o 7 5 1 0.32 2.10 2.01 o 8 5 1 37.15 49.27 5.29 o 9 5 1 7.15 6.70 2.73 o 10 5 1 228.54 220.90 14.81 o -10 6 1 211.31 193.15 14.21 o -9 6 1 31.54 41.26 5.08 o -8 6 1 13.69 22.43 4.13 o -7 6 1 92.50 82.30 3.87 o -6 6 1 408.95 421.04 9.01 o -5 6 1 1721.06 1790.26 32.05 o -4 6 1 14.27 22.19 2.84 o -3 6 1 138.18 161.70 8.25 o -2 6 1 512.73 505.37 10.96 o -1 6 1 12.66 11.03 1.92 o 0 6 1 11.81 13.14 3.45 o 1 6 1 59.93 55.65 2.75 o 2 6 1 917.96 855.86 17.41 o 3 6 1 371.92 370.51 7.72 o 4 6 1 131.31 136.24 5.15 o 5 6 1 1002.99 986.39 16.83 o 6 6 1 121.12 113.04 4.47 o 7 6 1 14.37 15.61 6.25 o 8 6 1 64.98 69.88 4.61 o 9 6 1 43.74 41.80 4.09 o 10 6 1 111.95 132.22 8.06 o -10 7 1 304.70 327.39 12.81 o -9 7 1 19.67 28.35 8.14 o -8 7 1 137.13 155.25 8.35 o -7 7 1 92.01 75.74 6.38 o -6 7 1 410.23 422.37 14.33 o -5 7 1 154.28 127.72 10.63 o -4 7 1 473.27 500.16 11.49 o -3 7 1 32.55 31.66 2.64 o -2 7 1 483.21 439.95 17.18 o -1 7 1 36.31 38.14 2.95 o 0 7 1 1006.50 1005.25 34.05 o 1 7 1 24.31 19.78 2.46 o 2 7 1 1790.73 1799.06 27.50 o 3 7 1 108.23 107.15 4.10 o 4 7 1 3452.47 3672.58 53.71 o 5 7 1 0.59 0.89 1.69 o 6 7 1 169.39 174.70 5.70 o 7 7 1 2.50 3.90 2.46 o 8 7 1 176.19 184.67 7.39 o 9 7 1 19.35 20.23 3.64 o -9 8 1 25.03 27.72 4.84 o -8 8 1 125.13 141.18 8.03 o -7 8 1 108.41 100.02 6.76 o -6 8 1 56.79 56.76 5.35 o -5 8 1 66.71 68.72 5.38 o -4 8 1 259.44 251.65 9.77 o -3 8 1 94.83 95.20 5.82 o -2 8 1 94.97 80.40 5.25 o -1 8 1 56.73 56.73 5.57 o 0 8 1 7.85 11.00 2.13 o 1 8 1 72.56 73.63 5.10 o 2 8 1 1.80 -0.62 1.89 o 3 8 1 136.15 114.39 6.61 o 4 8 1 580.49 582.74 11.77 o 5 8 1 0.34 1.69 2.39 o 6 8 1 113.88 115.34 5.85 o 7 8 1 8.91 13.09 3.05 o 8 8 1 69.47 75.65 6.30 o -7 9 1 152.61 155.27 9.64 o -6 9 1 66.02 83.06 6.56 o -5 9 1 19.52 18.84 4.14 o -4 9 1 143.45 127.74 9.51 o -3 9 1 14.60 8.25 3.16 o -2 9 1 311.23 317.34 11.03 o -1 9 1 10.95 9.48 3.61 o 0 9 1 443.68 434.83 9.59 o 1 9 1 2.40 2.46 1.70 o 2 9 1 1236.73 1259.24 24.67 o 3 9 1 44.01 47.13 4.93 o 4 9 1 91.77 85.91 6.19 o 5 9 1 24.35 27.49 4.50 o 6 9 1 63.12 77.27 9.27 o 7 9 1 7.92 -1.29 5.53 o -6 10 1 39.96 44.66 5.80 o -5 10 1 3.64 3.15 3.73 o -4 10 1 57.80 52.40 5.61 o -3 10 1 75.81 74.33 9.67 o -2 10 1 176.59 167.60 8.56 o -1 10 1 20.17 16.31 2.74 o 0 10 1 45.79 47.47 3.93 o 1 10 1 80.04 78.83 5.78 o 2 10 1 4.17 5.03 2.36 o 3 10 1 52.72 63.15 8.82 o 4 10 1 15.81 16.01 4.65 o 5 10 1 4.32 8.03 3.99 o -3 11 1 2.47 1.29 3.83 o -2 11 1 97.89 109.42 6.43 o -1 11 1 8.15 9.49 2.54 o 0 11 1 137.88 150.53 7.10 o 1 11 1 139.50 143.83 5.99 o 2 11 1 162.62 201.22 8.10 o -13 0 2 30.30 27.48 7.52 o -12 0 2 4.33 3.17 4.77 o -11 0 2 2458.93 2628.08 72.27 o -10 0 2 1469.76 1418.52 33.01 o -9 0 2 1099.10 958.95 23.40 o -8 0 2 2025.73 1936.66 41.92 o -7 0 2 4120.34 4101.40 66.71 o -6 0 2 2443.47 2422.41 39.98 o -5 0 2 2139.21 2186.85 35.90 o -4 0 2 836.83 905.83 15.49 o -3 0 2 33.92 21.65 3.54 o -2 0 2 1986.00 2155.03 60.92 o -1 0 2 7891.32 7939.62 152.70 o 0 0 2 12476.90 12531.56 335.45 o 1 0 2 1859.98 1806.75 49.95 o 2 0 2 378.23 336.77 7.76 o 3 0 2 474.34 413.80 9.28 o 4 0 2 5438.04 5374.41 86.00 o 5 0 2 599.18 605.17 14.53 o 6 0 2 4676.14 4739.49 76.76 o 7 0 2 1.00 4.39 1.87 o 8 0 2 2829.53 3022.18 91.17 o 9 0 2 658.04 685.41 27.29 o 10 0 2 1204.86 1177.41 42.20 o 11 0 2 8.05 5.16 5.70 o -12 1 2 9.31 17.90 4.35 o -11 1 2 1.96 2.51 2.43 o -10 1 2 23.49 29.70 2.76 o -9 1 2 156.84 162.57 5.05 o -8 1 2 145.90 128.10 5.01 o -7 1 2 151.35 139.04 3.45 o -6 1 2 25.55 22.69 1.08 o -5 1 2 91.99 90.18 2.32 o -4 1 2 1378.70 1466.98 19.10 o -3 1 2 169.86 135.33 3.66 o -2 1 2 1871.50 2019.17 28.30 o -1 1 2 251.47 278.60 5.24 o 0 1 2 5275.17 5517.52 87.02 o 1 1 2 193.03 204.99 3.97 o 2 1 2 729.27 798.24 10.52 o 3 1 2 2555.78 2711.49 31.15 o 4 1 2 165.48 200.01 3.41 o 5 1 2 55.43 50.71 1.74 o 6 1 2 7.71 8.23 1.05 o 7 1 2 33.08 33.62 2.09 o 8 1 2 623.13 633.69 34.90 o 9 1 2 83.26 76.19 5.93 o 10 1 2 3.35 8.23 3.66 o 11 1 2 26.94 23.84 4.85 o -12 2 2 65.85 78.88 10.57 o -11 2 2 459.48 453.03 11.91 o -10 2 2 445.52 440.85 9.68 o -9 2 2 1288.62 1312.74 42.99 o -8 2 2 1052.16 996.93 14.73 o -7 2 2 1210.84 1202.36 16.95 o -6 2 2 2235.06 2192.96 28.74 o -5 2 2 1816.32 1700.36 22.41 o -4 2 2 741.48 707.19 8.91 o -3 2 2 21695.11 21477.35 482.74 o -2 2 2 2887.25 3174.78 44.25 o -1 2 2 918.53 887.38 12.90 o 0 2 2 2064.99 2085.29 28.95 o 1 2 2 180.04 163.82 3.17 o 2 2 2 12239.46 11992.33 177.29 o 3 2 2 128.63 110.94 3.01 o 4 2 2 8474.44 8612.68 96.72 o 5 2 2 32.22 24.43 1.31 o 6 2 2 2717.47 2861.36 33.65 o 7 2 2 211.30 222.78 5.66 o 8 2 2 2569.61 2605.58 45.25 o 9 2 2 82.58 83.78 6.05 o 10 2 2 151.84 156.10 9.24 o 11 2 2 100.69 105.15 7.80 o -12 3 2 33.21 44.52 5.56 o -11 3 2 3.22 6.04 2.68 o -10 3 2 2.98 2.54 1.89 o -9 3 2 93.36 88.35 4.18 o -8 3 2 173.41 180.12 4.56 o -7 3 2 1.25 2.82 1.14 o -6 3 2 0.60 3.01 1.78 o -5 3 2 306.20 322.62 4.91 o -4 3 2 804.25 834.35 15.40 o -3 3 2 1011.61 1104.84 24.59 o -2 3 2 2.53 3.35 0.68 o -1 3 2 45.80 46.92 1.41 o 0 3 2 3.73 8.21 0.91 o 1 3 2 1.91 1.02 0.80 o 2 3 2 7560.54 8084.68 89.59 o 3 3 2 275.12 294.02 4.89 o 4 3 2 1325.02 1320.15 16.23 o 5 3 2 11.22 8.69 1.06 o 6 3 2 159.78 148.27 3.36 o 7 3 2 15.67 21.43 2.17 o 8 3 2 420.64 393.52 10.19 o 9 3 2 14.68 20.86 3.95 o 10 3 2 3.07 1.05 3.63 o 11 3 2 9.34 11.90 6.22 o -12 4 2 114.31 111.49 7.77 o -11 4 2 80.27 89.74 5.37 o -10 4 2 141.75 152.34 5.42 o -9 4 2 427.82 441.03 9.22 o -8 4 2 1052.63 1072.18 16.07 o -7 4 2 466.89 459.92 8.14 o -6 4 2 298.81 265.73 6.15 o -5 4 2 4870.10 4860.03 79.74 o -4 4 2 6290.02 6345.12 102.84 o -3 4 2 2083.95 2173.77 36.60 o -2 4 2 2590.29 2484.94 35.42 o -1 4 2 1815.45 1795.84 23.00 o 0 4 2 6927.43 6652.46 90.77 o 1 4 2 40.63 24.83 1.83 o 2 4 2 6708.46 6658.20 91.02 o 3 4 2 646.07 658.22 9.60 o 4 4 2 3311.81 3357.28 42.51 o 5 4 2 136.67 130.69 3.10 o 6 4 2 5563.67 5870.45 83.09 o 7 4 2 106.15 107.62 4.24 o 8 4 2 66.45 71.55 3.72 o 9 4 2 0.27 1.82 2.76 o 10 4 2 422.72 385.71 20.49 o -11 5 2 35.03 29.01 4.59 o -10 5 2 38.83 38.21 4.67 o -9 5 2 34.82 28.76 3.31 o -8 5 2 48.93 54.86 3.85 o -7 5 2 17.89 23.13 2.60 o -6 5 2 183.77 177.42 5.91 o -5 5 2 2145.64 2171.96 49.28 o -4 5 2 453.65 527.20 11.09 o -3 5 2 900.96 915.45 17.04 o -2 5 2 364.76 393.03 8.34 o -1 5 2 2.37 1.18 0.76 o 0 5 2 192.59 170.94 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