#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/49/2204920.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_2204920_Fobs loop_ _publ_author_name 'Batsanov, Andrei S.' 'Richmond, Paul' 'Sandford, Graham' 'Chambers, Richard D.' _publ_section_title ; Perfluorinated 6-isopropyl-2,4,5-trimethylbenzonitrile ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o45 _journal_page_last o46 _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 103.440 _cell_angle_gamma 90.000 _cell_length_a 9.5210 _cell_length_b 9.4100 _cell_length_c 17.4260 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file lh6327Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 00srv055 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 187.26 _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 23141.70 19632.96 978.57 o 4 0 0 673.51 589.89 45.08 o 6 0 0 4.74 32.70 31.88 o 8 0 0 6900.76 6713.54 209.54 o 10 0 0 3.66 77.67 65.33 o 12 0 0 22.57 50.14 82.97 o 1 1 0 373.85 407.52 11.12 o 2 1 0 939.90 863.28 54.34 o 3 1 0 631.56 566.48 23.91 o 4 1 0 2220.64 1982.09 37.66 o 5 1 0 2199.47 2161.50 35.77 o 6 1 0 177.12 146.05 22.24 o 7 1 0 3.66 36.53 24.83 o 8 1 0 263.77 252.31 26.56 o 9 1 0 197.43 131.39 57.68 o 10 1 0 35.49 18.56 44.48 o 11 1 0 159.94 225.64 52.86 o 0 2 0 5938.02 6402.13 95.63 o 1 2 0 2139.36 2377.88 40.69 o 2 2 0 589.11 624.66 23.29 o 3 2 0 4367.47 4709.12 134.49 o 4 2 0 2551.39 2647.66 144.35 o 5 2 0 294.87 271.57 18.68 o 6 2 0 1238.36 1127.81 45.25 o 7 2 0 11.70 -2.71 22.47 o 8 2 0 26.00 -36.37 26.82 o 9 2 0 481.50 544.88 74.35 o 10 2 0 172.30 199.74 45.29 o 11 2 0 258.58 265.79 79.60 o 1 3 0 218.95 305.59 36.79 o 2 3 0 2913.43 3101.47 64.87 o 3 3 0 1773.10 1904.94 45.28 o 4 3 0 3183.56 3332.65 176.89 o 5 3 0 150.41 159.42 19.08 o 6 3 0 215.56 233.23 19.58 o 7 3 0 669.82 657.19 29.30 o 8 3 0 113.95 104.12 33.48 o 9 3 0 723.91 673.51 54.60 o 10 3 0 23.66 0.44 50.73 o 11 3 0 51.32 40.02 74.29 o 0 4 0 10745.42 12273.17 335.30 o 1 4 0 7368.89 7518.28 80.81 o 2 4 0 47.57 59.71 16.61 o 3 4 0 13165.41 13865.53 257.67 o 4 4 0 36.08 54.85 19.94 o 5 4 0 1008.73 1113.98 49.08 o 6 4 0 515.60 512.51 25.46 o 7 4 0 4.19 -10.55 38.24 o 8 4 0 17.29 -60.56 76.64 o 9 4 0 562.69 577.71 51.54 o 10 4 0 142.84 167.89 48.78 o 11 4 0 63.93 123.07 55.31 o 1 5 0 275.79 365.59 26.90 o 2 5 0 465.05 490.24 22.29 o 3 5 0 5.94 13.94 16.72 o 4 5 0 12.16 -13.46 19.64 o 5 5 0 1063.29 1059.31 52.73 o 6 5 0 361.59 451.29 53.96 o 7 5 0 0.77 -56.23 37.48 o 8 5 0 984.08 1048.58 58.08 o 9 5 0 0.12 -16.17 47.24 o 10 5 0 325.99 235.90 55.15 o 0 6 0 1280.33 1407.40 41.65 o 1 6 0 649.60 716.84 25.75 o 2 6 0 6.44 -1.00 18.18 o 3 6 0 103.20 112.79 20.01 o 4 6 0 3544.99 3569.61 70.06 o 5 6 0 321.27 343.90 32.35 o 6 6 0 88.27 62.56 57.82 o 7 6 0 364.65 348.31 76.16 o 8 6 0 731.96 751.70 58.20 o 9 6 0 76.96 122.64 80.62 o 10 6 0 104.19 28.67 99.89 o 1 7 0 699.99 758.43 28.13 o 2 7 0 2467.38 2474.22 37.93 o 3 7 0 0.47 -27.39 34.77 o 4 7 0 1536.95 1565.34 31.63 o 5 7 0 13.02 -63.31 42.21 o 6 7 0 1201.03 1222.75 123.55 o 7 7 0 351.64 304.51 51.50 o 8 7 0 213.06 105.72 104.75 o 9 7 0 6.72 123.42 76.12 o 0 8 0 309.92 344.08 36.23 o 1 8 0 155.24 187.49 20.51 o 2 8 0 5.17 -22.30 32.28 o 3 8 0 2075.13 2116.61 47.53 o 4 8 0 1502.98 1470.86 59.39 o 5 8 0 918.12 926.90 56.32 o 6 8 0 6.13 59.90 85.70 o 7 8 0 0.79 69.28 78.73 o 8 8 0 332.75 222.60 57.18 o 9 8 0 14.21 -56.95 57.94 o 1 9 0 153.82 127.20 24.47 o 2 9 0 9.99 -3.50 22.36 o 3 9 0 24.29 89.13 35.39 o 4 9 0 104.35 183.42 60.51 o 5 9 0 260.58 211.85 51.19 o 6 9 0 104.99 96.15 66.56 o 7 9 0 268.68 266.65 58.07 o 8 9 0 51.82 74.83 108.75 o 0 10 0 157.32 126.93 91.85 o 1 10 0 216.57 235.66 34.99 o 2 10 0 838.47 847.54 82.79 o 3 10 0 0.30 111.66 45.33 o 4 10 0 19.50 19.04 41.34 o 5 10 0 23.17 67.04 100.79 o 6 10 0 2.67 0.05 91.95 o 1 11 0 16.81 125.28 70.07 o 2 11 0 0.38 -16.94 44.95 o 3 11 0 0.71 3.99 48.20 o 4 11 0 10.28 14.76 71.42 o 5 11 0 0.05 -67.61 118.55 o 1 12 0 38.05 25.07 82.45 o 2 12 0 67.20 107.20 84.54 o -11 0 1 118.61 50.75 65.61 o -9 0 1 16.06 -5.08 49.36 o -7 0 1 1994.40 2010.29 55.29 o -5 0 1 5561.79 5357.94 66.05 o -3 0 1 20270.51 18192.01 519.72 o -1 0 1 2295.82 1946.89 33.95 o 1 0 1 195.77 153.53 16.17 o 3 0 1 14341.74 13304.85 713.59 o 5 0 1 2099.95 1894.22 154.73 o 7 0 1 563.82 547.56 38.79 o 9 0 1 299.55 270.29 62.80 o 11 0 1 19.81 108.60 73.61 o -12 1 1 127.99 181.17 73.53 o -11 1 1 4.46 -43.06 86.20 o -10 1 1 12.62 -2.36 34.80 o -9 1 1 1973.94 1983.34 60.58 o -8 1 1 1.68 -19.65 23.94 o -7 1 1 22.99 6.24 22.93 o -6 1 1 58.14 35.21 23.65 o -5 1 1 294.38 288.67 22.88 o -4 1 1 1401.86 1489.17 34.62 o -3 1 1 1092.43 1000.46 58.81 o -2 1 1 10465.84 10003.04 535.95 o -1 1 1 2034.97 2037.80 202.25 o 0 1 1 584.78 597.74 15.88 o 1 1 1 2329.14 2247.97 79.78 o 2 1 1 1542.20 1419.01 50.82 o 3 1 1 223.34 206.48 25.38 o 4 1 1 361.55 300.01 21.96 o 5 1 1 735.85 744.02 24.83 o 6 1 1 7.13 17.48 24.79 o 7 1 1 1.40 -34.84 23.23 o 8 1 1 616.24 502.72 52.14 o 9 1 1 9.21 23.55 33.04 o 10 1 1 81.57 105.58 46.85 o 11 1 1 0.24 1.10 48.77 o -11 2 1 18.16 -116.68 77.79 o -10 2 1 4.01 -27.26 48.89 o -9 2 1 15.63 50.88 38.74 o -8 2 1 17.37 35.47 32.72 o -7 2 1 1098.13 1063.92 41.72 o -6 2 1 169.80 161.60 20.71 o -5 2 1 434.14 478.85 27.98 o -4 2 1 8446.62 9096.45 316.28 o -3 2 1 1554.23 1627.22 66.62 o -2 2 1 493.18 561.01 20.80 o -1 2 1 282.50 310.60 27.16 o 0 2 1 4729.52 4917.21 89.53 o 1 2 1 4355.10 4442.08 118.11 o 2 2 1 3411.71 3444.60 123.39 o 3 2 1 2810.55 3012.73 126.16 o 4 2 1 1305.98 1577.00 58.60 o 5 2 1 19.46 12.12 19.00 o 6 2 1 1282.19 1169.95 59.84 o 7 2 1 448.63 404.41 30.64 o 8 2 1 56.07 7.89 52.14 o 9 2 1 26.02 -4.55 32.78 o 10 2 1 35.32 2.49 107.54 o 11 2 1 15.25 117.40 68.35 o -11 3 1 4.51 40.61 58.79 o -10 3 1 0.19 121.64 65.63 o -9 3 1 9.70 -4.15 42.19 o -8 3 1 22.74 13.05 28.38 o -7 3 1 474.93 484.62 26.70 o -6 3 1 672.57 683.48 46.37 o -5 3 1 1445.69 1475.36 42.96 o -4 3 1 323.24 286.98 21.35 o -3 3 1 1037.27 1166.68 48.45 o -2 3 1 318.99 356.56 20.88 o -1 3 1 1587.53 1687.53 44.80 o 0 3 1 92.83 117.81 22.15 o 1 3 1 356.60 416.44 18.12 o 2 3 1 15.47 -8.59 20.29 o 3 3 1 1411.79 1575.25 74.41 o 4 3 1 54.04 22.02 19.31 o 5 3 1 171.40 167.19 17.77 o 6 3 1 98.24 140.35 26.41 o 7 3 1 582.63 636.08 34.31 o 8 3 1 307.66 295.66 57.40 o 9 3 1 101.72 120.81 43.19 o 10 3 1 30.73 24.85 60.21 o 11 3 1 92.28 135.53 70.80 o -11 4 1 1.37 -7.86 92.09 o -10 4 1 60.47 116.91 57.10 o -9 4 1 270.19 272.71 72.79 o -8 4 1 500.72 325.95 45.91 o -7 4 1 4.40 46.88 34.29 o -6 4 1 5.70 3.65 21.84 o -5 4 1 2312.60 2604.71 122.78 o -4 4 1 618.73 700.72 24.31 o -3 4 1 1255.87 1309.69 43.92 o -2 4 1 732.08 810.74 31.35 o -1 4 1 301.35 359.18 30.22 o 0 4 1 22712.83 24322.24 386.12 o 1 4 1 189.98 191.47 19.49 o 2 4 1 3143.22 3395.74 79.69 o 3 4 1 1949.35 2089.62 33.22 o 4 4 1 72.19 110.03 42.43 o 5 4 1 1505.03 1652.07 77.59 o 6 4 1 68.48 39.71 27.08 o 7 4 1 1.64 101.71 31.57 o 8 4 1 266.29 213.11 44.84 o 9 4 1 2.13 66.17 47.72 o 10 4 1 180.00 256.55 54.98 o 11 4 1 91.54 192.46 79.88 o -11 5 1 6.48 32.53 62.61 o -10 5 1 253.41 171.15 84.12 o -9 5 1 458.45 452.35 51.69 o -8 5 1 11.71 -23.51 111.84 o -7 5 1 5.72 -57.22 41.95 o -6 5 1 99.69 65.79 29.29 o -5 5 1 99.47 92.54 28.45 o -4 5 1 2818.26 3087.53 81.73 o -3 5 1 0.01 30.65 26.02 o -2 5 1 917.91 998.72 32.46 o -1 5 1 638.74 773.92 30.53 o 0 5 1 1204.40 1322.12 27.43 o 1 5 1 292.41 280.47 20.85 o 2 5 1 1101.19 1180.88 26.63 o 3 5 1 111.52 76.31 15.60 o 4 5 1 135.07 157.28 21.31 o 5 5 1 276.10 287.44 24.52 o 6 5 1 233.41 148.81 42.77 o 7 5 1 487.50 502.95 48.23 o 8 5 1 15.05 -21.19 65.35 o 9 5 1 5.91 96.94 51.39 o 10 5 1 150.07 150.48 81.10 o -10 6 1 0.20 59.59 55.29 o -9 6 1 3.92 85.14 53.74 o -8 6 1 211.77 121.13 49.46 o -7 6 1 632.88 654.89 66.16 o -6 6 1 204.01 248.43 45.81 o -5 6 1 996.94 1037.82 45.62 o -4 6 1 1794.79 1792.96 90.29 o -3 6 1 951.57 1034.95 43.41 o -2 6 1 14.13 0.72 24.23 o -1 6 1 262.11 300.73 37.21 o 0 6 1 107.66 119.41 27.31 o 1 6 1 459.13 468.09 30.05 o 2 6 1 2.48 -2.53 20.20 o 3 6 1 358.78 368.18 24.27 o 4 6 1 98.23 64.03 28.85 o 5 6 1 341.52 392.63 41.94 o 6 6 1 7.52 14.62 41.77 o 7 6 1 58.43 19.53 63.72 o 8 6 1 2.05 -28.65 45.61 o 9 6 1 4.51 13.05 94.18 o 10 6 1 2.38 42.89 137.65 o -9 7 1 120.72 132.39 58.70 o -8 7 1 16.11 39.93 73.05 o -7 7 1 312.56 264.60 51.04 o -6 7 1 146.82 169.59 47.49 o -5 7 1 187.65 187.03 43.23 o -4 7 1 4542.63 4797.88 48.57 o -3 7 1 141.89 144.94 21.24 o -2 7 1 1800.49 1996.16 42.20 o -1 7 1 737.71 704.40 27.36 o 0 7 1 701.83 675.21 22.65 o 1 7 1 684.45 654.70 28.56 o 2 7 1 766.12 794.64 45.42 o 3 7 1 9.14 48.02 36.36 o 4 7 1 2526.02 2564.01 88.96 o 5 7 1 79.25 83.37 40.41 o 6 7 1 30.97 38.92 64.17 o 7 7 1 75.72 87.32 43.91 o 8 7 1 522.09 581.61 87.33 o 9 7 1 496.80 559.10 68.97 o -9 8 1 1.15 -14.00 66.01 o -8 8 1 28.80 -7.60 54.28 o -7 8 1 0.50 22.76 92.98 o -6 8 1 0.01 -60.97 87.19 o -5 8 1 19.07 62.96 46.17 o -4 8 1 1502.69 1559.28 35.69 o -3 8 1 10.04 16.76 21.86 o -2 8 1 1367.11 1330.47 42.32 o -1 8 1 407.00 432.38 26.15 o 0 8 1 611.55 608.80 23.28 o 1 8 1 179.79 216.11 22.16 o 2 8 1 1.92 -33.70 39.45 o 3 8 1 511.78 497.19 64.05 o 4 8 1 12.79 2.82 39.16 o 5 8 1 35.98 -15.78 39.43 o 6 8 1 131.38 201.27 46.37 o 7 8 1 485.73 413.13 96.45 o 8 8 1 3.96 -24.38 57.90 o -8 9 1 1.03 47.15 60.59 o -7 9 1 110.95 142.63 79.58 o -6 9 1 2.06 -79.77 53.18 o -5 9 1 52.40 78.80 63.16 o -4 9 1 571.86 605.86 53.67 o -3 9 1 395.42 410.79 38.90 o -2 9 1 64.03 52.39 22.20 o -1 9 1 1628.28 1545.72 40.85 o 0 9 1 206.87 229.57 27.04 o 1 9 1 3.56 27.83 35.71 o 2 9 1 792.20 675.62 80.64 o 3 9 1 3.23 10.28 49.71 o 4 9 1 512.41 442.23 79.74 o 5 9 1 49.50 94.50 92.15 o 6 9 1 24.04 66.12 48.64 o 7 9 1 0.01 22.07 82.43 o 8 9 1 12.83 49.12 70.09 o -7 10 1 243.03 292.43 61.14 o -6 10 1 45.99 59.61 102.40 o -5 10 1 0.35 -10.93 66.03 o -4 10 1 410.30 376.24 38.90 o -3 10 1 140.15 149.75 29.14 o -2 10 1 14.62 -32.07 30.99 o -1 10 1 397.57 355.34 36.63 o 0 10 1 0.57 -4.17 33.54 o 1 10 1 62.95 18.15 33.89 o 2 10 1 22.41 -5.14 39.73 o 3 10 1 5.93 29.63 44.12 o 4 10 1 148.86 207.06 48.20 o 5 10 1 13.84 -57.49 39.41 o 6 10 1 126.85 93.63 56.75 o -5 11 1 11.19 62.24 53.96 o -4 11 1 159.42 112.95 53.28 o -3 11 1 9.33 109.96 69.35 o -2 11 1 2.12 153.93 76.26 o -1 11 1 2.77 23.09 45.99 o 0 11 1 19.65 75.09 66.28 o 1 11 1 10.42 -14.62 48.10 o 2 11 1 23.09 45.69 48.53 o 3 11 1 53.38 43.55 75.44 o 4 11 1 111.73 83.93 50.53 o 5 11 1 48.10 97.02 63.08 o -2 12 1 75.90 204.03 86.27 o -1 12 1 0.00 88.19 78.51 o 0 12 1 8.53 116.80 70.96 o 1 12 1 20.09 81.81 83.25 o 2 12 1 54.16 71.68 86.43 o -12 0 2 0.00 31.22 78.63 o -10 0 2 64.56 -5.27 42.76 o -8 0 2 475.25 378.53 49.00 o -6 0 2 12.06 38.19 29.35 o -4 0 2 10875.97 10334.03 407.62 o -2 0 2 1734.81 1497.09 51.71 o 0 0 2 213.20 223.84 10.56 o 2 0 2 1053.24 847.42 102.76 o 4 0 2 152.75 37.01 59.08 o 6 0 2 8285.51 8094.85 86.79 o 8 0 2 3831.03 3869.32 162.61 o 10 0 2 168.69 226.01 69.67 o -12 1 2 12.99 36.97 72.85 o -11 1 2 74.97 -13.90 73.45 o -10 1 2 1.24 28.04 36.51 o -9 1 2 451.40 458.19 31.55 o -8 1 2 243.49 211.32 28.31 o -7 1 2 1096.98 942.84 62.07 o -6 1 2 1799.09 1778.17 55.45 o -5 1 2 2264.05 2147.70 50.19 o -4 1 2 2128.54 2150.54 83.82 o -3 1 2 4638.13 4327.46 216.47 o -2 1 2 501.73 487.71 26.94 o -1 1 2 2978.99 3016.65 48.60 o 0 1 2 3680.70 3557.47 91.34 o 1 1 2 2524.22 2316.87 104.67 o 2 1 2 861.24 724.71 36.30 o 3 1 2 326.18 249.66 26.79 o 4 1 2 467.56 500.95 24.70 o 5 1 2 15.03 10.16 20.08 o 6 1 2 13.37 16.52 21.91 o 7 1 2 3180.64 2949.07 84.41 o 8 1 2 867.66 833.50 50.05 o 9 1 2 781.47 786.69 48.27 o 10 1 2 266.75 255.32 46.06 o 11 1 2 100.42 14.82 49.10 o -12 2 2 5.86 95.99 85.66 o -11 2 2 0.85 51.99 56.84 o -10 2 2 235.51 160.30 55.69 o -9 2 2 233.96 198.02 34.52 o -8 2 2 804.47 772.69 42.21 o -7 2 2 565.88 653.76 36.44 o -6 2 2 649.27 597.66 35.63 o -5 2 2 40.62 34.09 18.42 o -4 2 2 5677.67 5906.97 273.84 o -3 2 2 3059.05 2884.46 374.46 o -2 2 2 10427.07 11064.90 146.75 o -1 2 2 12935.21 13618.84 328.90 o 0 2 2 839.69 886.59 30.88 o 1 2 2 1921.09 1997.03 48.56 o 2 2 2 409.25 443.94 24.55 o 3 2 2 2200.18 2260.72 73.95 o 4 2 2 2165.15 2365.20 52.40 o 5 2 2 724.91 681.35 33.00 o 6 2 2 425.82 434.77 24.60 o 7 2 2 188.84 216.05 48.90 o 8 2 2 196.19 149.83 33.54 o 9 2 2 19.24 47.62 31.97 o 10 2 2 17.15 -26.00 46.58 o 11 2 2 103.46 226.29 68.95 o -11 3 2 192.80 328.78 61.69 o -10 3 2 27.62 35.81 50.51 o -9 3 2 95.86 -35.75 106.09 o -8 3 2 16.35 67.08 36.23 o -7 3 2 297.29 338.21 21.59 o -6 3 2 1838.09 1985.44 72.32 o -5 3 2 459.17 525.15 21.14 o -4 3 2 14620.59 16212.09 740.58 o -3 3 2 4863.54 5462.36 81.37 o -2 3 2 96.50 107.90 21.05 o -1 3 2 8.35 -6.50 24.46 o 0 3 2 380.72 420.65 30.36 o 1 3 2 5187.11 5519.44 129.10 o 2 3 2 8.20 9.72 19.78 o 3 3 2 5781.44 6508.94 302.21 o 4 3 2 360.49 432.47 22.30 o 5 3 2 1744.83 1652.27 88.61 o 6 3 2 239.07 173.43 28.94 o 7 3 2 288.78 314.57 33.17 o 8 3 2 4.39 -29.80 33.19 o 9 3 2 416.57 520.66 56.00 o 10 3 2 272.83 236.60 50.15 o 11 3 2 413.64 467.53 79.64 o -11 4 2 0.58 68.71 81.85 o -10 4 2 50.40 53.43 50.86 o -9 4 2 65.85 67.17 46.79 o -8 4 2 550.88 552.55 72.38 o -7 4 2 771.99 748.26 38.60 o -6 4 2 84.95 96.51 22.58 o -5 4 2 18.09 12.49 21.43 o -4 4 2 188.17 229.59 19.09 o -3 4 2 1979.08 2237.63 35.02 o -2 4 2 204.79 235.61 34.24 o -1 4 2 1531.46 1809.07 36.22 o 0 4 2 5911.05 6154.51 69.90 o 1 4 2 147.68 138.67 19.43 o 2 4 2 2101.18 2159.16 69.36 o 3 4 2 1892.85 2029.00 69.07 o 4 4 2 290.87 321.51 25.63 o 5 4 2 4936.15 5396.81 266.48 o 6 4 2 29.60 122.67 50.36 o 7 4 2 81.77 62.80 41.48 o 8 4 2 78.86 184.39 47.09 o 9 4 2 491.80 550.01 53.25 o 10 4 2 58.42 157.69 51.06 o 11 4 2 6.59 -26.76 76.90 o -11 5 2 1.25 33.67 60.68 o -10 5 2 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