#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/01/2220135.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_2220135_Fobs loop_ _publ_author_name 'Choi, Hong Dae' 'Seo, Pil Ja' 'Son, Byeng Wha' 'Lee, Uk' _publ_section_title ; Isopropyl 2-(5-iodo-7-methyl-3-methylsulfinyl-1-benzofuran-2-yl)acetate ; _journal_coeditor_code CV2478 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2431 _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 99.177 _cell_angle_gamma 90.000 _cell_length_a 17.6150 _cell_length_b 10.0905 _cell_length_c 19.1440 _exptl_crystal_F_000 1664.00 _reflns_d_resolution_high 0.8107 _[local]_cod_data_source_file cv2478Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 08-ZJS IN C2/C' _shelx_refln_list_code 4 _shelx_F_calc_maximum 563.67 _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 4 0 0 25247.52 23683.40 698.61 o 6 0 0 636.91 1063.77 149.67 o 8 0 0 33020.60 29596.90 868.62 o 10 0 0 68375.03 67585.46 1956.40 o 12 0 0 4264.58 3929.78 249.56 o 14 0 0 129.93 160.73 96.63 o 16 0 0 223.16 374.17 127.87 o 18 0 0 923.04 901.92 164.96 o 20 0 0 134.04 128.85 148.04 o 3 1 0 230.12 -46.36 30.91 o 9 1 0 7126.74 7801.23 282.42 o 11 1 0 235.89 508.22 98.59 o 15 1 0 62.70 67.68 99.89 o 17 1 0 31.44 133.91 81.90 o 19 1 0 245.75 355.75 109.48 o 21 1 0 14.74 25.83 97.86 o 0 2 0 69423.20 70598.73 1658.00 o 2 2 0 317722.81 301830.03 11856.56 o 4 2 0 67855.23 67070.83 2802.71 o 8 2 0 22479.28 25685.63 1280.69 o 10 2 0 12841.33 12257.12 384.69 o 14 2 0 24.95 -2.28 71.91 o 16 2 0 505.54 564.51 146.74 o 18 2 0 4.37 14.18 79.17 o 20 2 0 47.83 -38.77 86.06 o 1 3 0 24395.49 25642.52 532.95 o 3 3 0 2878.95 2678.42 144.79 o 5 3 0 3702.10 3947.06 144.31 o 7 3 0 917.52 844.77 54.20 o 9 3 0 1211.63 1217.49 70.93 o 11 3 0 3479.19 4208.41 180.37 o 13 3 0 641.39 769.75 96.97 o 17 3 0 0.05 -52.06 98.91 o 19 3 0 26.22 55.70 86.40 o 0 4 0 95592.20 101517.96 2363.11 o 2 4 0 44356.32 44914.03 1289.52 o 4 4 0 83690.48 87443.06 2042.76 o 6 4 0 42455.42 43637.36 1047.80 o 8 4 0 41249.64 39801.13 1388.67 o 12 4 0 340.41 340.98 109.97 o 14 4 0 1568.15 1675.31 177.32 o 16 4 0 169.22 151.62 114.20 o 18 4 0 115.20 95.66 119.08 o 20 4 0 4.17 10.89 86.85 o 1 5 0 14497.64 14772.40 365.49 o 5 5 0 4712.91 4314.52 156.72 o 7 5 0 314.96 297.28 40.54 o 9 5 0 2490.37 2417.07 118.00 o 11 5 0 8.48 -89.80 66.37 o 13 5 0 234.57 357.09 88.43 o 15 5 0 144.03 102.82 91.10 o 17 5 0 11.91 -6.97 71.36 o 19 5 0 142.70 100.86 129.50 o 0 6 0 9547.46 9139.53 310.36 o 2 6 0 48036.30 50460.54 1481.38 o 4 6 0 34394.02 35809.98 1067.78 o 6 6 0 35101.89 36215.28 881.79 o 8 6 0 10999.69 10942.75 369.39 o 10 6 0 1029.45 937.38 127.87 o 12 6 0 2863.83 2725.27 226.78 o 14 6 0 1677.74 1683.12 190.01 o 16 6 0 1184.94 1261.77 176.35 o 18 6 0 20.08 17.57 118.11 o 1 7 0 4610.13 4644.01 133.76 o 3 7 0 4330.01 4318.69 206.12 o 5 7 0 469.25 442.80 54.46 o 7 7 0 1488.24 1482.27 82.73 o 9 7 0 18.59 -12.82 37.74 o 11 7 0 4.08 -43.27 80.37 o 13 7 0 4.26 18.87 94.36 o 15 7 0 179.72 176.35 122.66 o 17 7 0 162.07 -12.36 122.66 o 0 8 0 36151.16 35409.61 1073.40 o 2 8 0 17536.74 18077.80 475.61 o 4 8 0 13332.12 13164.61 445.39 o 6 8 0 2796.90 2889.31 121.93 o 8 8 0 2676.41 2600.55 115.93 o 10 8 0 4457.25 4471.19 311.05 o 12 8 0 2509.08 2275.94 223.85 o 14 8 0 1602.54 1463.50 190.67 o 16 8 0 14.64 -11.71 113.55 o 1 9 0 1727.91 1693.52 79.91 o 3 9 0 2326.73 2597.69 143.85 o 5 9 0 1570.85 1539.80 92.18 o 7 9 0 76.61 80.17 46.68 o 9 9 0 51.71 60.72 49.57 o 11 9 0 17.35 -44.03 51.89 o 13 9 0 476.43 448.68 152.92 o 0 10 0 10396.70 10304.48 381.79 o 2 10 0 8997.39 8507.30 267.12 o 4 10 0 3036.88 3059.73 136.29 o 6 10 0 1725.95 1702.27 100.46 o 8 10 0 2175.87 2270.24 142.47 o 10 10 0 2134.29 2168.55 100.82 o 12 10 0 1048.34 1345.97 150.68 o 1 11 0 679.42 752.77 77.94 o 3 11 0 808.05 923.25 81.06 o 5 11 0 118.71 199.49 60.42 o 7 11 0 868.78 985.76 84.90 o 9 11 0 203.21 379.59 94.76 o 0 12 0 3919.83 3936.29 296.41 o 2 12 0 2161.98 2205.75 124.31 o 4 12 0 894.47 876.31 85.34 o -21 1 1 2203.53 2612.06 195.51 o -19 1 1 3612.25 3966.87 317.23 o -15 1 1 7523.00 7719.63 318.85 o -13 1 1 7579.75 7893.40 304.92 o -9 1 1 26836.96 28955.17 3692.75 o -7 1 1 44821.26 55948.08 3266.85 o -1 1 1 1151.35 1224.03 77.44 o 1 1 1 2440.33 2719.39 126.57 o 9 1 1 8681.88 7951.72 258.40 o 11 1 1 8504.33 8732.90 244.20 o 13 1 1 10319.82 9993.35 349.42 o 17 1 1 6730.96 7309.70 455.51 o 19 1 1 2449.79 2686.75 188.35 o 21 1 1 1146.42 1341.89 156.65 o -20 2 1 174.45 267.25 102.86 o -18 2 1 62.56 92.73 112.90 o -16 2 1 185.31 228.44 77.87 o -14 2 1 86.62 61.17 96.31 o -12 2 1 357.15 366.04 99.24 o -10 2 1 218.14 273.53 47.61 o -2 2 1 461.06 449.33 46.20 o 0 2 1 5835.78 5822.34 195.61 o 2 2 1 7112.58 6872.83 203.87 o 4 2 1 509.00 517.41 29.31 o 8 2 1 3473.83 3471.52 132.01 o 10 2 1 1965.65 2031.49 93.84 o 12 2 1 345.73 523.52 120.06 o 16 2 1 508.45 620.91 100.13 o 18 2 1 155.63 159.72 92.64 o 20 2 1 152.01 100.34 102.18 o -19 3 1 1728.42 1831.49 214.74 o -17 3 1 4314.45 4189.95 356.93 o -11 3 1 19468.63 24301.24 480.00 o -9 3 1 25199.50 24713.01 765.91 o -7 3 1 24930.37 24979.57 743.66 o -5 3 1 9111.18 9388.04 333.24 o -3 3 1 18316.00 19490.05 472.83 o -1 3 1 14737.91 15860.88 387.86 o 1 3 1 5566.30 6032.10 252.65 o 3 3 1 381.91 759.73 63.77 o 7 3 1 10309.68 11793.08 702.56 o 9 3 1 25994.01 26195.65 783.21 o 11 3 1 10214.69 12389.50 384.34 o 17 3 1 3574.56 3577.08 285.02 o 19 3 1 3243.70 3275.80 287.62 o -20 4 1 202.30 197.28 105.61 o -18 4 1 39.31 66.98 69.79 o -16 4 1 83.78 8.42 70.79 o -14 4 1 506.87 487.73 122.99 o -12 4 1 400.24 367.99 114.20 o -10 4 1 3339.93 3573.13 104.35 o -8 4 1 394.07 337.99 55.48 o -6 4 1 802.99 867.22 61.44 o -4 4 1 229.47 339.61 34.19 o -2 4 1 458.48 522.31 32.33 o 0 4 1 23558.88 25316.75 602.22 o 4 4 1 54.00 57.04 24.87 o 6 4 1 1339.71 1376.60 62.50 o 8 4 1 190.89 119.87 37.25 o 10 4 1 9.17 -20.46 33.59 o 12 4 1 399.76 486.96 71.17 o 14 4 1 338.45 409.96 123.64 o 16 4 1 910.05 789.34 144.46 o 18 4 1 18.41 5.53 105.42 o 20 4 1 18.83 -9.52 91.95 o -19 5 1 153.33 195.22 125.92 o -17 5 1 2532.93 2401.53 228.08 o -15 5 1 11735.70 10262.73 556.05 o -13 5 1 19556.54 18356.55 871.98 o -9 5 1 2597.02 2664.65 101.45 o -7 5 1 20810.20 20555.81 570.21 o -5 5 1 35483.52 36312.09 874.92 o -3 5 1 17376.06 18420.16 395.80 o -1 5 1 2050.42 2254.08 77.38 o 1 5 1 3916.84 3938.69 151.83 o 5 5 1 187.56 274.94 65.40 o 7 5 1 12348.57 13324.96 428.18 o 9 5 1 20818.29 20439.25 703.61 o 13 5 1 1619.09 1468.71 165.29 o 15 5 1 902.65 1021.00 152.60 o 17 5 1 1960.50 2078.12 215.39 o 19 5 1 2687.76 2933.17 195.32 o -18 6 1 1.91 40.21 76.81 o -16 6 1 74.31 118.76 99.24 o -14 6 1 1672.53 1472.61 177.65 o -12 6 1 169.40 143.49 101.84 o -10 6 1 6.44 -48.02 43.90 o -8 6 1 61.45 78.04 45.79 o -6 6 1 4758.42 4816.32 156.39 o -4 6 1 5270.26 5386.79 139.81 o -2 6 1 32.34 9.69 26.72 o 2 6 1 691.65 733.96 67.75 o 4 6 1 1699.88 1754.45 80.14 o 6 6 1 33.93 -25.83 28.66 o 8 6 1 1534.46 1425.78 77.06 o 10 6 1 2016.82 1973.03 183.51 o 12 6 1 19.97 -4.88 84.92 o 14 6 1 217.69 254.43 188.06 o 16 6 1 59.13 98.59 112.25 o 18 6 1 290.84 256.71 133.08 o -17 7 1 2280.67 2391.82 347.82 o -15 7 1 4830.60 4460.78 326.67 o -13 7 1 4429.77 4165.35 301.62 o -11 7 1 2860.85 2789.22 153.52 o -9 7 1 8450.52 8287.38 247.01 o -7 7 1 13406.00 12776.98 348.41 o -5 7 1 16043.37 16230.80 524.56 o -3 7 1 7758.13 7847.69 283.64 o -1 7 1 23.07 47.78 40.44 o 1 7 1 4108.67 4201.99 124.82 o 3 7 1 2203.99 2238.01 119.05 o 5 7 1 1089.84 1118.54 84.12 o 7 7 1 622.50 550.18 55.63 o 9 7 1 4686.01 4819.74 127.64 o 11 7 1 6127.58 6707.85 423.54 o 13 7 1 2587.04 2353.05 220.27 o 15 7 1 829.80 901.92 157.80 o 17 7 1 1421.34 1316.76 190.67 o -16 8 1 896.60 1003.11 188.39 o -14 8 1 1204.69 1284.55 182.21 o -12 8 1 28.06 123.31 107.70 o -10 8 1 1024.80 1058.42 155.53 o -8 8 1 283.27 348.15 58.17 o -6 8 1 7561.96 7256.01 277.22 o -4 8 1 7811.50 7854.27 293.95 o -2 8 1 17.56 34.49 71.91 o 0 8 1 6024.05 5841.46 165.33 o 2 8 1 2875.38 2833.73 118.20 o 4 8 1 2174.17 2171.00 125.14 o 6 8 1 1051.50 1048.63 92.54 o 8 8 1 462.48 596.16 69.53 o 10 8 1 2856.54 2692.95 105.48 o 12 8 1 832.61 829.19 69.19 o 14 8 1 121.59 -6.18 107.05 o 16 8 1 56.17 2.28 107.05 o -13 9 1 1255.31 1416.00 190.99 o -11 9 1 2587.98 2562.44 160.61 o -9 9 1 4672.29 4572.92 217.56 o -7 9 1 6897.23 6645.75 268.11 o -5 9 1 5215.63 5110.17 180.98 o -3 9 1 1844.10 1852.27 96.73 o -1 9 1 220.81 254.17 47.88 o 1 9 1 946.80 931.79 60.94 o 3 9 1 1679.07 1733.36 117.67 o 5 9 1 1673.87 1639.25 93.24 o 7 9 1 761.62 725.33 86.64 o 9 9 1 261.92 231.18 44.14 o 11 9 1 1443.72 1614.98 89.07 o 13 9 1 1650.36 1685.08 206.28 o -12 10 1 246.09 406.32 62.76 o -10 10 1 14.51 28.75 64.71 o -8 10 1 420.10 453.11 69.65 o -6 10 1 1594.71 1607.82 98.68 o -4 10 1 2030.21 1852.51 104.56 o -2 10 1 53.11 27.08 46.58 o 0 10 1 1630.09 1562.81 83.55 o 2 10 1 91.29 82.66 50.45 o 4 10 1 3.45 -25.89 46.02 o 6 10 1 5.98 -51.13 41.51 o 8 10 1 294.91 403.67 65.97 o 10 10 1 752.20 851.24 74.31 o 12 10 1 266.69 333.54 62.23 o -9 11 1 4567.71 4580.12 235.74 o -7 11 1 762.77 778.76 77.76 o -5 11 1 49.26 27.65 50.99 o -3 11 1 27.78 33.85 48.38 o -1 11 1 2121.49 2025.38 114.45 o 1 11 1 1587.12 1576.06 99.94 o 3 11 1 630.89 720.77 82.02 o 5 11 1 2664.26 2601.60 129.99 o 7 11 1 1219.67 1277.58 93.73 o 9 11 1 63.45 10.70 52.48 o -4 12 1 43.40 12.32 55.98 o -2 12 1 68.78 71.24 57.45 o 0 12 1 391.43 475.27 93.37 o 2 12 1 38.09 84.82 67.12 o 4 12 1 99.94 71.31 73.39 o -18 0 2 39.17 146.42 118.43 o -14 0 2 14424.27 14541.63 760.38 o -2 0 2 16851.55 17526.16 416.94 o 4 0 2 176154.03 175199.11 5879.86 o 6 0 2 116356.09 111633.21 5374.41 o 8 0 2 17947.54 15964.56 539.30 o 10 0 2 17262.54 17668.41 867.92 o 14 0 2 18007.15 18051.04 794.22 o 18 0 2 466.32 667.33 169.52 o -21 1 2 68.32 85.41 98.81 o -19 1 2 325.02 301.62 100.54 o -17 1 2 17.51 -43.03 68.33 o -9 1 2 2558.42 3017.13 261.43 o -7 1 2 5078.48 5136.66 167.64 o -5 1 2 2610.47 2571.43 48.72 o -3 1 2 9935.19 10397.36 219.50 o -1 1 2 22137.08 23191.00 339.84 o 1 1 2 548.83 462.35 41.65 o 3 1 2 4329.19 3674.70 146.42 o 5 1 2 4969.39 5087.51 169.57 o 13 1 2 356.07 582.08 128.19 o 15 1 2 350.30 360.83 125.27 o 17 1 2 8.58 -48.15 86.87 o 19 1 2 6.37 70.01 91.88 o 21 1 2 83.29 25.78 100.65 o -20 2 2 175.07 188.71 141.86 o -18 2 2 849.89 792.92 149.99 o -16 2 2 486.58 451.61 119.41 o -14 2 2 342.26 512.45 124.29 o -12 2 2 5190.69 4548.31 264.52 o -8 2 2 24772.44 25126.14 526.63 o -4 2 2 56068.45 56196.45 2552.99 o -2 2 2 254613.72 244604.53 4352.19 o 0 2 2 32992.28 33532.07 610.61 o 2 2 2 112920.68 117351.05 3227.35 o 8 2 2 42037.52 47067.46 3222.30 o 10 2 2 11640.13 11022.37 355.69 o 16 2 2 3073.84 3246.51 282.74 o 18 2 2 947.99 921.72 116.68 o 20 2 2 3.02 -13.97 94.31 o -21 3 2 127.55 124.94 139.58 o -19 3 2 276.66 406.80 106.40 o -17 3 2 7.91 -73.86 100.86 o -13 3 2 398.15 557.68 126.57 o -11 3 2 22.83 18.52 50.28 o -9 3 2 1717.10 1665.64 79.10 o -7 3 2 4020.98 3974.85 144.30 o -3 3 2 3926.33 3813.19 82.21 o 1 3 2 56661.40 58919.42 1368.72 o 3 3 2 23988.65 23925.86 991.72 o 7 3 2 4658.38 4653.89 169.69 o 9 3 2 3864.69 3994.44 154.89 o 13 3 2 668.31 707.35 139.26 o 15 3 2 1451.05 1514.26 195.55 o 17 3 2 132.03 84.99 77.90 o 19 3 2 98.22 163.95 90.81 o -20 4 2 308.80 278.51 142.19 o -18 4 2 302.32 215.39 108.35 o -16 4 2 1532.09 1408.51 172.12 o -14 4 2 897.94 792.59 132.75 o -12 4 2 589.82 536.53 121.04 o -8 4 2 14715.84 14435.57 452.10 o -6 4 2 19347.62 19350.38 514.01 o -4 4 2 40025.32 41863.58 853.32 o -2 4 2 24795.40 23879.30 477.83 o 0 4 2 101091.59 102970.70 2377.13 o 4 4 2 107467.11 110008.98 2565.88 o 6 4 2 31273.96 34434.05 1374.93 o 8 4 2 17018.67 16537.38 515.75 o 10 4 2 17369.33 18344.20 1209.25 o 16 4 2 2153.93 1875.42 201.40 o 18 4 2 381.49 510.83 153.90 o -19 5 2 119.68 144.15 90.01 o -17 5 2 59.27 34.97 75.23 o -15 5 2 1.76 55.64 97.94 o -13 5 2 1262.43 1177.50 154.87 o -11 5 2 20.43 -0.65 84.92 o -9 5 2 492.86 503.12 56.27 o -7 5 2 1260.89 1133.46 76.90 o -5 5 2 5502.68 5664.36 138.11 o -3 5 2 1995.35 1965.28 65.22 o -1 5 2 1339.41 1500.44 60.09 o 3 5 2 23.22 544.34 76.46 o 5 5 2 6406.00 6366.54 184.99 o 7 5 2 178.18 324.81 32.69 o 9 5 2 153.47 156.67 46.69 o 11 5 2 6.93 3.25 75.81 o 13 5 2 568.85 643.90 139.58 o 15 5 2 691.31 747.04 156.83 o 17 5 2 80.04 116.48 116.16 o 19 5 2 12.63 10.74 124.29 o -18 6 2 109.39 147.72 128.52 o -16 6 2 26.35 57.92 103.14 o -14 6 2 1166.52 1113.41 160.73 o -12 6 2 625.95 802.36 136.33 o -10 6 2 5759.47 5629.17 342.61 o -8 6 2 7227.60 7071.29 212.68 o -6 6 2 12130.66 12027.25 275.05 o -4 6 2 7217.54 7311.14 177.62 o -2 6 2 39717.18 39397.29 729.43 o 0 6 2 65553.30 63476.06 1847.88 o 2 6 2 68256.26 70963.29 2059.39 o 4 6 2 20195.22 20663.33 517.16 o 6 6 2 14271.83 14238.34 375.57 o 8 6 2 17491.96 18422.56 999.84 o 10 6 2 15297.64 14855.59 487.26 o 12 6 2 11881.95 10821.71 567.44 o 14 6 2 597.34 629.59 146.74 o 16 6 2 68.74 177.00 121.36 o 18 6 2 485.56 531.65 161.71 o -17 7 2 9.30 -55.31 99.56 o -15 7 2 5.46 40.67 107.05 o -13 7 2 155.14 141.21 111.28 o -11 7 2 127.00 271.36 107.37 o -9 7 2 229.28 198.90 58.23 o -7 7 2 1869.61 1930.87 78.82 o -5 7 2 1905.75 1800.40 109.18 o -3 7 2 1496.69 1427.38 94.31 o -1 7 2 1544.43 1357.18 64.10 o 1 7 2 1534.13 1568.04 68.58 o 3 7 2 3334.38 3393.79 123.84 o 5 7 2 3.65 -1.03 38.17 o 7 7 2 187.88 191.29 31.90 o 9 7 2 537.29 655.00 50.69 o 11 7 2 3079.56 3093.97 136.42 o 13 7 2 342.45 353.67 128.85 o 15 7 2 50.03 26.68 110.30 o 17 7 2 2.67 -46.85 115.83 o -16 8 2 20.82 -5.21 103.14 o -14 8 2 5.44 1.95 112.25 o -12 8 2 253.71 355.95 130.80 o -10 8 2 21.42 14.97 89.48 o -8 8 2 1910.44 1969.79 97.75 o -6 8 2 7592.99 7743.99 292.79 o -4 8 2 27680.13 26903.64 836.86 o -2 8 2 15872.74 15500.42 359.64 o 0 8 2 18536.55 18335.73 417.79 o 2 8 2 8844.35 9157.72 268.12 o 4 8 2 12194.44 11810.80 405.69 o 6 8 2 20265.67 20122.44 645.92 o 8 8 2 9626.46 9807.01 214.95 o 10 8 2 6070.81 6396.11 181.12 o 12 8 2 1285.98 1203.21 168.21 o 14 8 2 1286.60 1381.18 183.18 o 16 8 2 943.79 917.21 166.59 o -15 9 2 48.01 127.22 127.22 o -13 9 2 100.35 36.44 109.00 o -11 9 2 32.49 51.25 63.84 o -9 9 2 477.09 617.83 96.88 o -7 9 2 172.50 171.24 50.67 o -5 9 2 1282.07 1342.89 85.35 o -3 9 2 1268.46 1145.24 77.55 o -1 9 2 2687.39 2807.21 106.25 o 1 9 2 3580.22 3490.08 121.95 o 3 9 2 219.02 397.57 79.14 o 5 9 2 310.69 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