#------------------------------------------------------------------------------ #$Date: 2009-05-05 17:46:52 +0300 (Tue, 05 May 2009) $ #$Revision: 697 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2219330.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_2219330_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'He, Xue-Ni' 'Sun, Yin-Xia' 'Xu, Li' 'Tong, Jun-Feng' _publ_section_title ; 2,2'-[1,1'-(Hexane-1,6-diyldioxydinitrilo)diethylidyne]diphenol ; _journal_coeditor_code FL2214 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1726 _journal_volume 64 _journal_year 2008 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.000 _cell_angle_gamma 90.000 _cell_length_a 13.0052 _cell_length_b 4.6441 _cell_length_c 34.2206 _exptl_crystal_F_000 824.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file fl2214Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 080527b in C2/c' _shelx_refln_list_code 4 _shelx_F_calc_maximum 227.45 _shelx_F_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 24353.80 23170.00 690.31 o 4 0 0 2276.13 2158.81 35.13 o 6 0 0 10563.56 11699.63 109.31 o 8 0 0 817.37 888.36 31.91 o 10 0 0 94.84 94.07 13.32 o 12 0 0 422.72 372.78 39.07 o 14 0 0 51.94 71.68 22.76 o 1 1 0 3140.46 2701.94 197.41 o 3 1 0 3687.09 3764.92 285.73 o 5 1 0 182.13 235.67 10.84 o 7 1 0 636.93 714.28 37.73 o 9 1 0 41.49 42.00 7.83 o 11 1 0 65.33 59.10 12.51 o 13 1 0 40.25 46.36 13.63 o 15 1 0 3.27 2.97 17.72 o 0 2 0 1271.08 1249.64 44.85 o 2 2 0 45.20 51.28 7.58 o 4 2 0 14.00 5.65 4.11 o 6 2 0 101.42 72.12 11.66 o 8 2 0 784.41 733.33 27.97 o 10 2 0 305.65 340.54 22.97 o 12 2 0 3.53 -4.91 11.90 o 14 2 0 130.45 169.03 21.17 o 1 3 0 42.21 35.90 9.22 o 3 3 0 106.56 140.85 16.89 o 5 3 0 26.79 33.87 10.37 o 7 3 0 4.14 47.19 19.70 o 9 3 0 35.78 93.26 20.00 o 11 3 0 2.19 12.66 13.31 o 0 4 0 200.99 253.61 33.80 o 2 4 0 0.54 -6.05 11.81 o 4 4 0 1.09 10.49 12.10 o 6 4 0 16.54 30.36 12.07 o 8 4 0 71.70 91.54 17.39 o 10 4 0 44.22 46.53 20.37 o 1 5 0 32.19 57.67 23.36 o 3 5 0 6.29 -9.25 12.32 o 5 5 0 1.94 -3.14 13.93 o -15 1 1 0.47 16.24 17.34 o -13 1 1 49.62 60.91 13.78 o -11 1 1 0.10 -2.58 10.02 o -9 1 1 10.66 8.62 5.93 o -7 1 1 1369.32 1595.20 87.09 o -5 1 1 2833.87 2872.93 88.70 o -3 1 1 33.71 34.01 6.32 o -1 1 1 1.72 14.06 9.84 o 1 1 1 4088.82 3876.42 202.35 o 3 1 1 424.47 398.32 26.92 o 5 1 1 436.60 503.82 27.26 o 7 1 1 57.56 66.30 6.94 o 9 1 1 65.47 67.99 7.97 o 11 1 1 37.66 24.27 11.31 o 13 1 1 14.90 10.46 12.53 o 15 1 1 24.60 42.07 39.49 o -14 2 1 10.31 13.99 15.36 o -12 2 1 2.88 7.08 13.33 o -10 2 1 694.34 741.47 31.99 o -8 2 1 650.10 589.90 83.45 o -6 2 1 1278.44 1248.20 77.16 o -4 2 1 236.80 239.83 47.46 o -2 2 1 0.82 2.62 3.62 o 0 2 1 1610.81 1612.41 65.82 o 2 2 1 110.58 164.80 17.71 o 4 2 1 50.57 52.27 6.91 o 6 2 1 1097.56 1002.68 54.08 o 8 2 1 942.42 924.94 71.01 o 10 2 1 0.12 2.00 10.80 o 12 2 1 1.89 -1.89 11.11 o 14 2 1 0.05 9.63 18.92 o -11 3 1 26.47 23.30 13.92 o -9 3 1 270.03 337.71 58.77 o -7 3 1 380.38 365.02 60.33 o -5 3 1 91.04 96.47 33.13 o -3 3 1 2246.88 2299.53 87.39 o -1 3 1 3.18 -5.79 5.01 o 1 3 1 95.74 90.61 13.99 o 3 3 1 1761.88 1538.41 177.55 o 5 3 1 1012.26 927.12 206.03 o 7 3 1 965.35 1019.21 40.98 o 9 3 1 921.95 1163.42 88.85 o 11 3 1 201.29 169.11 29.18 o -10 4 1 66.28 71.85 23.15 o -8 4 1 23.56 58.05 15.37 o -6 4 1 227.87 324.07 70.84 o -4 4 1 9.66 16.80 12.13 o -2 4 1 0.36 -6.47 8.41 o 0 4 1 38.81 60.28 15.20 o 2 4 1 7.11 0.97 11.44 o 4 4 1 0.09 -4.91 9.60 o 6 4 1 79.80 68.31 14.69 o 8 4 1 178.06 154.33 30.66 o 10 4 1 4.13 11.09 34.87 o -5 5 1 9.61 19.80 14.83 o -3 5 1 0.14 -0.47 12.44 o -1 5 1 28.42 36.39 13.84 o 1 5 1 1.96 -9.00 25.31 o 3 5 1 5.89 0.57 12.13 o 5 5 1 22.53 31.51 21.83 o -14 0 2 6.07 -5.27 21.06 o -12 0 2 11.59 -9.60 18.18 o -10 0 2 136.73 97.70 14.08 o -8 0 2 187.45 172.14 15.37 o -6 0 2 771.63 644.82 53.51 o -4 0 2 334.50 294.00 13.35 o -2 0 2 6704.62 7144.76 687.67 o 2 0 2 18024.73 15018.73 668.94 o 4 0 2 1145.13 1079.63 29.94 o 6 0 2 3134.07 3083.28 51.62 o 8 0 2 105.39 99.21 11.71 o 10 0 2 39.54 26.06 10.38 o 12 0 2 5.21 18.35 19.45 o 14 0 2 428.16 448.54 48.67 o -15 1 2 10.31 42.86 18.60 o -13 1 2 565.19 554.00 37.23 o -11 1 2 135.41 114.69 15.50 o -9 1 2 2.76 -3.67 9.28 o -7 1 2 124.68 177.97 23.79 o -5 1 2 322.33 340.39 20.98 o -3 1 2 4403.04 4178.29 217.07 o -1 1 2 9837.55 9108.03 494.84 o 1 1 2 2634.32 2668.64 36.88 o 3 1 2 3764.88 3746.13 180.71 o 5 1 2 396.44 395.44 11.65 o 7 1 2 38.14 28.82 7.64 o 9 1 2 3.42 -1.15 5.80 o 11 1 2 151.18 126.79 14.86 o 13 1 2 0.02 2.82 11.90 o 15 1 2 3.28 15.39 19.96 o -14 2 2 4.39 14.22 15.39 o -12 2 2 6.80 15.43 14.12 o -10 2 2 27.88 37.55 12.25 o -8 2 2 182.57 202.24 15.85 o -6 2 2 55.89 63.72 12.03 o -4 2 2 41.05 32.60 11.09 o -2 2 2 39.83 192.20 140.21 o 0 2 2 115.22 103.53 10.18 o 2 2 2 176.26 239.50 21.99 o 4 2 2 37.08 42.60 5.51 o 6 2 2 55.06 53.24 6.49 o 8 2 2 5.07 10.79 10.97 o 10 2 2 28.69 7.04 10.23 o 12 2 2 1.32 -7.81 10.18 o 14 2 2 6.02 28.19 28.75 o -11 3 2 2.67 1.81 12.23 o -9 3 2 3.59 30.57 15.67 o -7 3 2 1.89 21.39 11.45 o -5 3 2 13.39 29.55 15.27 o -3 3 2 2.09 42.60 15.24 o -1 3 2 12.80 11.23 5.48 o 1 3 2 96.16 54.92 15.64 o 3 3 2 9.87 30.60 11.18 o 5 3 2 47.08 51.14 25.91 o 7 3 2 4.26 99.03 24.33 o 9 3 2 0.16 46.99 15.15 o 11 3 2 4.90 22.22 16.93 o -10 4 2 15.95 48.84 27.01 o -8 4 2 75.94 87.15 17.79 o -6 4 2 2.50 20.36 12.97 o -4 4 2 24.14 18.90 11.36 o -2 4 2 2.83 4.90 11.27 o 0 4 2 99.96 111.20 17.40 o 2 4 2 26.68 12.38 10.49 o 4 4 2 6.10 -5.67 8.69 o 6 4 2 34.40 35.24 12.52 o 8 4 2 17.12 18.84 18.69 o 10 4 2 0.49 8.84 17.41 o -5 5 2 19.36 0.81 11.60 o -3 5 2 3.18 3.37 12.91 o -1 5 2 86.41 102.53 18.57 o 1 5 2 10.77 26.16 27.77 o 3 5 2 1.87 -9.97 11.52 o 5 5 2 14.67 29.05 21.40 o -15 1 3 89.05 112.41 48.63 o -13 1 3 2.60 28.17 12.26 o -11 1 3 9.42 -0.42 10.67 o -9 1 3 54.81 41.49 10.80 o -7 1 3 2319.87 2737.32 288.59 o -5 1 3 544.91 585.58 28.16 o -3 1 3 51.96 58.57 5.31 o -1 1 3 6519.14 6937.58 474.11 o 1 1 3 544.46 670.40 135.43 o 3 1 3 121.21 132.96 8.20 o 5 1 3 70.28 79.49 9.30 o 7 1 3 486.71 557.51 21.01 o 9 1 3 0.07 -6.16 6.07 o 11 1 3 4.74 -7.49 10.02 o 13 1 3 7.50 7.22 12.05 o 15 1 3 1.99 17.41 25.99 o -14 2 3 18.83 13.15 16.02 o -12 2 3 35.23 32.64 15.08 o -10 2 3 282.53 308.42 22.61 o -8 2 3 1046.12 1059.40 85.38 o -6 2 3 986.05 938.38 89.69 o -4 2 3 1180.01 1516.69 219.27 o -2 2 3 1274.80 1519.92 129.39 o 0 2 3 75.18 58.02 8.14 o 2 2 3 476.54 453.44 41.67 o 4 2 3 104.78 94.17 11.55 o 6 2 3 20.56 19.67 6.23 o 8 2 3 48.37 34.51 10.52 o 10 2 3 41.76 36.69 11.74 o 12 2 3 7.86 2.33 11.19 o 14 2 3 19.32 44.53 20.69 o -11 3 3 39.37 33.33 15.25 o -9 3 3 20.11 25.74 11.32 o -7 3 3 120.56 153.19 34.17 o -5 3 3 1678.77 1718.83 328.74 o -3 3 3 1.07 2.73 5.36 o -1 3 3 5.82 8.47 5.91 o 1 3 3 178.54 173.50 45.83 o 3 3 3 821.86 727.48 98.33 o 5 3 3 6.78 4.83 8.67 o 7 3 3 1774.88 1871.17 123.84 o 9 3 3 64.45 120.66 17.44 o 11 3 3 20.84 15.02 16.82 o -10 4 3 69.25 68.36 19.10 o -8 4 3 128.34 182.96 54.06 o -6 4 3 137.49 163.40 54.32 o -4 4 3 64.55 56.29 13.19 o -2 4 3 127.74 86.86 18.16 o 0 4 3 11.68 14.20 17.03 o 2 4 3 0.00 -13.87 10.84 o 4 4 3 10.28 3.15 11.17 o 6 4 3 1.41 12.32 16.05 o 8 4 3 16.85 23.35 19.97 o 10 4 3 5.83 1.83 17.39 o -5 5 3 4.85 3.18 14.91 o -3 5 3 13.16 9.88 12.07 o -1 5 3 105.06 136.69 20.02 o 1 5 3 41.68 72.36 31.94 o 3 5 3 0.86 2.12 15.46 o 5 5 3 0.26 7.05 16.05 o -14 0 4 6.25 11.89 22.76 o -12 0 4 6.74 -3.65 16.56 o -10 0 4 73.15 56.29 13.44 o -8 0 4 42.18 57.45 10.50 o -6 0 4 525.68 534.07 24.72 o -4 0 4 1613.97 1602.89 43.91 o -2 0 4 18350.93 16622.05 752.27 o 0 0 4 12609.00 11116.41 94.87 o 2 0 4 2791.78 2841.14 407.05 o 4 0 4 15608.78 14362.46 535.00 o 6 0 4 3951.23 4012.39 87.65 o 8 0 4 3.79 6.60 7.59 o 10 0 4 132.16 130.11 15.45 o 12 0 4 593.95 548.86 31.53 o 14 0 4 43.17 81.62 30.32 o -15 1 4 20.36 29.50 18.24 o -13 1 4 101.57 87.01 18.12 o -11 1 4 172.88 144.48 16.12 o -9 1 4 256.70 222.70 19.30 o -7 1 4 11.22 58.74 15.12 o -5 1 4 1004.74 431.86 282.60 o -3 1 4 212.12 205.08 9.02 o -1 1 4 59.18 341.62 173.85 o 1 1 4 25664.50 24619.42 353.55 o 3 1 4 195.49 172.45 6.57 o 5 1 4 922.02 887.68 21.90 o 7 1 4 46.54 54.68 6.70 o 9 1 4 63.44 70.45 8.31 o 11 1 4 59.05 54.35 11.75 o 13 1 4 14.46 17.97 11.74 o -14 2 4 1.21 16.20 15.36 o -12 2 4 116.55 121.94 18.29 o -10 2 4 885.86 957.05 42.58 o -8 2 4 539.41 496.92 23.14 o -6 2 4 722.03 697.54 81.83 o -4 2 4 1050.64 1350.89 235.39 o -2 2 4 30.31 36.84 12.97 o 0 2 4 1.34 8.29 4.78 o 2 2 4 1539.74 1393.78 142.58 o 4 2 4 1153.83 866.00 62.47 o 6 2 4 0.06 -1.08 5.32 o 8 2 4 7.69 1.60 9.18 o 10 2 4 142.71 110.32 15.96 o 12 2 4 4.13 11.96 17.14 o 14 2 4 4.27 14.34 26.63 o -11 3 4 3.27 8.43 14.00 o -9 3 4 2.06 4.76 10.72 o -7 3 4 0.15 9.54 8.55 o -5 3 4 40.99 64.88 25.94 o -3 3 4 0.02 -0.07 5.54 o -1 3 4 0.01 9.15 6.06 o 1 3 4 20.42 4.75 4.91 o 3 3 4 126.00 131.77 27.82 o 5 3 4 72.97 43.83 9.93 o 7 3 4 75.23 140.99 19.28 o 9 3 4 58.97 165.24 26.52 o 11 3 4 8.12 7.40 16.59 o -10 4 4 69.10 96.67 21.00 o -8 4 4 32.25 53.57 17.39 o -6 4 4 127.90 155.64 45.82 o -4 4 4 100.62 91.44 16.38 o -2 4 4 1.41 -5.27 6.30 o 0 4 4 25.44 19.52 12.10 o 2 4 4 0.67 -1.01 11.83 o 4 4 4 33.41 43.13 13.94 o 6 4 4 5.63 -11.48 13.11 o 8 4 4 6.15 30.37 27.86 o 10 4 4 10.57 3.53 18.86 o -5 5 4 1.17 14.13 12.34 o -3 5 4 6.56 7.08 11.34 o -1 5 4 15.76 55.78 15.33 o 1 5 4 142.68 255.91 46.12 o 3 5 4 4.94 -14.95 16.82 o 5 5 4 0.13 7.47 17.25 o -15 1 5 20.54 24.37 19.41 o -13 1 5 54.90 66.64 26.50 o -11 1 5 3.91 -1.21 9.37 o -9 1 5 408.19 345.02 23.81 o -7 1 5 592.11 706.10 33.17 o -5 1 5 10349.39 10348.27 732.59 o -3 1 5 548.82 501.16 13.99 o -1 1 5 30215.85 30092.12 1283.31 o 1 1 5 16151.84 17511.19 700.73 o 3 1 5 503.24 535.04 17.43 o 5 1 5 299.55 287.17 17.42 o 7 1 5 36.90 50.90 6.44 o 9 1 5 172.00 168.32 11.11 o 11 1 5 53.32 50.72 12.18 o 13 1 5 20.69 15.85 11.85 o -14 2 5 11.74 9.96 15.17 o -12 2 5 15.65 33.85 14.10 o -10 2 5 397.94 465.72 31.62 o -8 2 5 7.53 8.36 8.29 o -6 2 5 2046.80 2104.30 200.10 o -4 2 5 288.07 399.14 101.30 o -2 2 5 23.96 14.89 5.04 o 0 2 5 193.70 139.30 10.56 o 2 2 5 1040.42 1135.72 123.67 o 4 2 5 227.69 250.52 11.15 o 6 2 5 327.68 327.58 22.85 o 8 2 5 118.76 103.56 9.51 o 10 2 5 2.03 -10.27 10.55 o 12 2 5 3.42 -13.58 15.09 o 14 2 5 9.41 11.84 17.82 o -11 3 5 0.93 -4.97 12.78 o -9 3 5 7.41 -6.04 10.27 o -7 3 5 60.64 62.14 10.95 o -5 3 5 303.29 287.09 61.52 o -3 3 5 171.96 150.47 16.04 o -1 3 5 374.67 366.41 75.55 o 1 3 5 142.47 113.97 18.84 o 3 3 5 532.93 551.57 24.81 o 5 3 5 21.63 19.18 7.46 o 7 3 5 217.96 273.86 30.50 o 9 3 5 2410.33 2533.70 420.81 o 11 3 5 65.83 21.50 19.18 o -10 4 5 25.63 61.74 21.68 o -8 4 5 9.21 14.50 13.09 o -6 4 5 52.72 62.31 17.43 o -4 4 5 0.27 6.86 7.14 o -2 4 5 9.67 5.94 7.01 o 0 4 5 23.56 33.38 13.38 o 2 4 5 54.19 65.87 14.38 o 4 4 5 49.19 43.49 18.35 o 6 4 5 6.61 -7.28 14.54 o 8 4 5 30.35 40.54 18.74 o 10 4 5 0.44 11.15 19.86 o -5 5 5 65.19 74.98 18.47 o -3 5 5 1.15 3.87 14.14 o -1 5 5 117.42 130.46 20.01 o 1 5 5 130.86 254.04 48.67 o 3 5 5 4.81 1.95 12.49 o 5 5 5 0.48 15.92 18.32 o -14 0 6 2.78 -14.86 18.43 o -12 0 6 723.44 742.84 56.40 o -10 0 6 36.31 23.49 11.65 o -8 0 6 266.59 228.69 17.70 o -6 0 6 2944.50 2801.14 70.41 o -4 0 6 242.97 204.48 12.98 o -2 0 6 634.90 507.50 17.29 o 0 0 6 6788.33 6251.27 155.09 o 2 0 6 51733.10 44761.39 218.05 o 4 0 6 148.42 202.98 11.37 o 6 0 6 3984.72 3991.57 314.43 o 8 0 6 486.85 475.39 39.11 o 10 0 6 0.36 6.81 9.83 o 12 0 6 87.36 86.10 17.87 o 14 0 6 16.18 21.83 27.09 o -15 1 6 32.18 70.98 21.95 o -13 1 6 3.62 -0.86 11.39 o -11 1 6 9.28 13.71 11.29 o -9 1 6 853.23 859.28 36.52 o -7 1 6 627.87 645.39 35.41 o -5 1 6 443.19 459.06 46.26 o -3 1 6 2071.08 2144.54 62.85 o -1 1 6 47811.46 45607.38 1779.56 o 1 1 6 14877.14 14363.27 213.70 o 3 1 6 2109.78 1923.58 69.03 o 5 1 6 1708.77 1808.94 64.58 o 7 1 6 351.06 341.46 22.70 o 9 1 6 134.74 139.55 10.36 o 11 1 6 40.31 21.15 10.79 o 13 1 6 6.63 19.91 14.52 o -14 2 6 5.30 6.79 12.47 o -12 2 6 198.71 188.79 27.60 o -10 2 6 57.57 83.15 17.55 o -8 2 6 1.37 7.14 8.11 o -6 2 6 60.73 99.23 20.45 o -4 2 6 1226.87 1642.82 256.33 o -2 2 6 1.26 2.74 5.15 o 0 2 6 2.85 3.76 6.48 o 2 2 6 1251.29 1293.17 61.34 o 4 2 6 1264.74 1550.85 92.07 o 6 2 6 18.24 14.45 5.49 o 8 2 6 105.21 140.29 11.51 o 10 2 6 133.82 157.12 35.50 o 12 2 6 31.51 11.61 14.84 o -11 3 6 0.00 -4.22 13.07 o -9 3 6 1.78 0.46 10.09 o -7 3 6 37.24 35.73 9.88 o -5 3 6 11.36 12.90 8.66 o -3 3 6 9.05 8.56 5.68 o -1 3 6 0.01 10.44 5.96 o 1 3 6 30.28 16.50 9.38 o 3 3 6 4.61 5.24 7.18 o 5 3 6 1.18 2.56 6.95 o 7 3 6 7.80 27.42 15.54 o 9 3 6 27.91 93.21 20.28 o 11 3 6 2.88 3.72 18.93 o -10 4 6 46.43 78.30 19.96 o -8 4 6 8.35 9.55 16.03 o -6 4 6 4.84 27.19 18.43 o -4 4 6 137.20 133.26 28.77 o -2 4 6 4.71 -0.93 6.82 o 0 4 6 2.43 9.79 11.63 o 2 4 6 312.72 282.09 51.85 o 4 4 6 123.75 116.34 20.22 o 6 4 6 3.53 -11.61 14.64 o 8 4 6 37.52 53.89 24.21 o 10 4 6 39.29 41.24 21.99 o -5 5 6 27.04 30.25 15.01 o -3 5 6 59.66 34.00 13.75 o -1 5 6 302.89 259.04 25.75 o 1 5 6 247.35 354.26 56.82 o 3 5 6 6.52 3.71 20.60 o 5 5 6 13.06 20.65 20.26 o -15 1 7 27.30 29.26 18.90 o -13 1 7 0.25 3.09 12.38 o -11 1 7 187.74 190.01 19.24 o -9 1 7 15.33 55.22 13.32 o -7 1 7 362.01 331.64 28.50 o -5 1 7 1087.46 1181.83 80.01 o -3 1 7 916.71 887.04 33.34 o -1 1 7 452.63 530.36 229.88 o 1 1 7 1130.04 1134.12 117.26 o 3 1 7 1733.91 1827.37 23.38 o 5 1 7 219.49 177.36 23.91 o 7 1 7 12.88 7.94 4.85 o 9 1 7 108.65 117.88 10.37 o 11 1 7 0.17 3.36 8.99 o 13 1 7 1.27 25.45 38.14 o -14 2 7 43.32 39.37 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