#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:00:30 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180940 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/20/2202053.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_2202053_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; 2-Amino-4-(4-chlorophenylthio)-5-phenyl-6-(1-piperidyl)pyrimidine ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o222 _journal_page_last o224 _journal_volume 59 _journal_year 2003 _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 98.666 _cell_angle_gamma 90.000 _cell_length_a 14.6454 _cell_length_b 6.4302 _cell_length_c 20.9543 _exptl_crystal_F_000 832.00 _reflns_d_resolution_high 0.8409 _cod_data_source_file na6194Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Amino-4-(4-chlorophenylthio)-5-phenyl-6-(1-piperidyl)pyrimidine _shelx_refln_list_code 4 _shelx_f_calc_maximum 189.90 _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 3 0 0 2666.35 2634.06 93.06 o 4 0 0 458.14 490.30 25.37 o 5 0 0 47.81 62.80 9.99 o 6 0 0 812.95 675.12 29.48 o 7 0 0 4203.17 4407.94 192.20 o 8 0 0 2706.07 2513.32 186.80 o 9 0 0 1.56 18.46 14.09 o 10 0 0 4378.42 4561.82 442.10 o 11 0 0 2468.46 2532.10 218.68 o 12 0 0 472.24 434.25 28.26 o 13 0 0 916.90 903.45 54.11 o 14 0 0 2602.69 2506.17 179.11 o 15 0 0 1468.64 1682.28 148.34 o 1 1 0 112.27 146.72 7.64 o 2 1 0 2941.07 3022.30 141.97 o 3 1 0 9.43 10.25 3.59 o 4 1 0 5.55 7.95 3.57 o 5 1 0 6.51 16.94 4.24 o 6 1 0 245.05 198.91 18.72 o 7 1 0 459.87 384.13 22.95 o 8 1 0 129.01 141.78 10.43 o 9 1 0 3245.26 3433.72 184.45 o 10 1 0 1774.18 1784.09 153.93 o 11 1 0 2245.07 2412.26 246.93 o 12 1 0 0.46 4.63 9.23 o 13 1 0 886.97 902.94 78.42 o 14 1 0 523.59 547.07 38.08 o 15 1 0 73.51 65.37 23.08 o 16 1 0 132.10 208.18 33.92 o 17 1 0 322.29 443.54 53.27 o 0 2 0 4314.86 3859.99 171.78 o 1 2 0 60.33 55.70 3.94 o 2 2 0 3316.89 3024.14 58.58 o 3 2 0 172.13 166.22 6.31 o 4 2 0 3558.38 3682.36 156.27 o 5 2 0 125.30 151.34 11.50 o 6 2 0 637.34 785.62 50.81 o 7 2 0 61.94 82.34 7.41 o 8 2 0 1825.78 1684.56 95.57 o 9 2 0 3.68 -10.33 6.89 o 10 2 0 465.17 435.77 22.98 o 11 2 0 1646.42 1698.29 87.15 o 12 2 0 854.20 791.76 33.64 o 13 2 0 86.87 109.16 14.40 o 14 2 0 2.65 -7.58 14.81 o 15 2 0 3.56 -1.97 22.68 o 16 2 0 465.97 549.08 55.40 o 1 3 0 290.61 359.95 12.26 o 2 3 0 469.29 434.11 16.73 o 3 3 0 535.04 600.73 15.76 o 4 3 0 164.13 159.12 6.79 o 5 3 0 236.08 265.36 10.82 o 6 3 0 1244.57 1222.63 40.72 o 7 3 0 4.34 10.43 6.17 o 8 3 0 2.77 3.37 8.97 o 9 3 0 12.90 14.78 7.39 o 10 3 0 318.95 286.04 19.46 o 11 3 0 179.68 144.19 16.38 o 12 3 0 11.28 4.67 11.55 o 13 3 0 44.36 37.86 18.57 o 14 3 0 6.29 -3.07 16.34 o 15 3 0 180.78 178.69 50.78 o 0 4 0 0.03 6.09 13.97 o 1 4 0 415.39 390.69 12.43 o 2 4 0 190.91 188.39 9.37 o 3 4 0 955.62 926.20 25.66 o 4 4 0 2299.62 2274.14 57.90 o 5 4 0 74.43 71.27 8.08 o 6 4 0 636.35 638.09 19.92 o 7 4 0 47.63 42.42 8.78 o 8 4 0 380.82 310.09 21.29 o 9 4 0 42.26 40.95 10.79 o 10 4 0 45.89 49.51 10.55 o 11 4 0 565.70 512.56 31.12 o 12 4 0 832.98 887.60 55.46 o 13 4 0 124.19 137.82 69.28 o 14 4 0 105.67 66.93 38.55 o 1 5 0 38.26 26.50 6.66 o 2 5 0 462.34 446.54 18.19 o 3 5 0 309.80 295.31 14.87 o 4 5 0 490.16 466.01 17.71 o 5 5 0 1685.15 1670.12 54.52 o 6 5 0 2463.96 2425.47 69.92 o 7 5 0 33.03 27.12 9.07 o 8 5 0 189.33 177.76 15.93 o 9 5 0 7.77 13.93 9.92 o 10 5 0 24.20 31.74 11.62 o 11 5 0 15.13 3.54 15.59 o 12 5 0 115.30 150.57 28.71 o 13 5 0 395.63 449.24 46.55 o 0 6 0 1133.22 1192.40 70.31 o 1 6 0 24.88 26.78 6.82 o 2 6 0 526.44 543.15 21.07 o 3 6 0 10.25 19.63 6.47 o 4 6 0 675.43 666.36 29.21 o 5 6 0 24.05 23.16 9.83 o 6 6 0 29.09 42.46 14.12 o 7 6 0 14.13 13.26 10.91 o 8 6 0 124.31 109.25 17.68 o 9 6 0 39.06 25.96 16.15 o 10 6 0 53.30 57.57 19.20 o 1 7 0 124.45 117.69 11.17 o 2 7 0 12.07 16.80 7.60 o 3 7 0 17.59 2.44 11.18 o 4 7 0 32.56 27.66 11.05 o 5 7 0 141.23 162.94 17.37 o 6 7 0 40.65 50.30 15.68 o -17 1 1 11.81 58.56 30.71 o -16 1 1 250.41 215.93 44.96 o -15 1 1 72.40 60.73 19.39 o -14 1 1 504.13 476.43 41.97 o -13 1 1 66.93 64.14 12.74 o -12 1 1 1693.62 1772.61 102.92 o -11 1 1 7.98 1.83 8.81 o -10 1 1 629.27 713.06 24.72 o -9 1 1 10.60 25.41 8.53 o -8 1 1 78.40 67.84 7.91 o -7 1 1 254.00 225.45 14.36 o -6 1 1 1274.50 1330.72 88.00 o -5 1 1 1111.79 1201.12 94.32 o -4 1 1 5576.86 5441.34 208.12 o -3 1 1 46.15 47.07 3.23 o -2 1 1 14172.36 13368.39 464.20 o -1 1 1 4245.52 3978.46 122.03 o 0 1 1 55.39 56.96 4.98 o 1 1 1 15.12 17.05 1.59 o 2 1 1 7070.81 7067.49 311.73 o 3 1 1 5.39 5.66 2.88 o 4 1 1 1075.16 1018.16 41.13 o 5 1 1 740.33 681.02 45.15 o 6 1 1 161.33 152.81 9.10 o 7 1 1 1699.38 1951.57 98.21 o 8 1 1 1412.54 1585.60 78.30 o 9 1 1 6.32 16.63 6.73 o 10 1 1 287.81 269.40 21.85 o 11 1 1 1324.39 1468.37 72.17 o 12 1 1 1397.48 1425.84 113.73 o 13 1 1 109.89 91.33 14.03 o 14 1 1 247.22 256.62 20.50 o 15 1 1 153.30 166.08 31.26 o 16 1 1 42.33 32.77 24.93 o -16 2 1 560.37 649.53 65.33 o -15 2 1 23.41 35.50 20.02 o -14 2 1 561.89 562.19 48.93 o -13 2 1 147.54 180.61 18.61 o -12 2 1 2.37 -2.45 12.28 o -11 2 1 48.56 43.01 10.18 o -10 2 1 674.06 693.97 28.61 o -9 2 1 307.25 316.81 24.55 o -8 2 1 27.23 19.61 6.49 o -7 2 1 238.10 262.53 12.59 o -6 2 1 4696.99 5449.02 423.94 o -5 2 1 13041.55 13768.59 392.09 o -4 2 1 519.10 515.88 24.57 o -3 2 1 916.88 997.11 29.36 o -2 2 1 1351.80 1273.09 48.42 o -1 2 1 372.05 356.10 8.33 o 0 2 1 26.44 37.64 2.93 o 1 2 1 1.67 -0.80 3.19 o 2 2 1 539.89 515.58 16.62 o 3 2 1 3380.84 3315.54 81.40 o 4 2 1 396.25 372.74 18.34 o 5 2 1 759.53 760.66 50.09 o 6 2 1 89.18 77.94 6.53 o 7 2 1 43.69 34.99 5.93 o 8 2 1 2.54 7.57 7.30 o 9 2 1 696.36 754.76 33.19 o 10 2 1 475.66 515.57 22.12 o 11 2 1 163.14 178.62 18.80 o 12 2 1 57.26 53.19 15.94 o 13 2 1 91.99 63.59 17.36 o 14 2 1 105.08 96.64 17.86 o 15 2 1 23.05 1.64 24.48 o 16 2 1 65.32 79.47 29.77 o -15 3 1 600.20 615.57 164.30 o -14 3 1 157.74 182.03 49.14 o -13 3 1 168.83 162.42 35.80 o -12 3 1 13.19 38.35 12.73 o -11 3 1 17.71 8.53 10.99 o -10 3 1 16.12 17.05 8.66 o -9 3 1 270.74 284.53 22.33 o -8 3 1 11.68 6.96 6.45 o -7 3 1 2022.59 2087.99 160.60 o -6 3 1 210.94 182.63 12.11 o -5 3 1 306.48 309.38 11.48 o -4 3 1 162.99 111.59 8.60 o -3 3 1 4.70 2.37 3.98 o -2 3 1 0.10 2.05 3.76 o -1 3 1 980.11 954.24 24.59 o 0 3 1 1137.92 1191.68 46.09 o 1 3 1 811.63 731.10 22.23 o 2 3 1 1609.88 1599.48 37.55 o 3 3 1 2489.29 2506.09 56.44 o 4 3 1 2772.62 2748.86 61.39 o 5 3 1 658.50 667.92 27.58 o 6 3 1 432.82 425.03 16.52 o 7 3 1 189.69 170.03 15.10 o 8 3 1 11.81 6.32 7.21 o 9 3 1 1118.93 1179.12 55.03 o 10 3 1 238.10 216.01 15.96 o 11 3 1 291.84 278.98 18.48 o 12 3 1 353.28 371.59 22.50 o 13 3 1 8.36 25.85 13.17 o 14 3 1 94.83 116.96 20.91 o 15 3 1 2.82 12.09 26.57 o -14 4 1 49.07 35.66 24.95 o -13 4 1 686.25 616.07 57.51 o -12 4 1 10.32 7.12 16.11 o -11 4 1 532.48 411.70 23.41 o -10 4 1 95.87 95.37 12.35 o -9 4 1 29.16 38.97 10.54 o -8 4 1 144.03 133.38 11.82 o -7 4 1 2.56 -4.28 6.50 o -6 4 1 4183.93 4415.94 182.56 o -5 4 1 1028.28 979.71 31.17 o -4 4 1 885.27 878.75 22.29 o -3 4 1 103.44 104.67 10.59 o -2 4 1 17.11 20.32 4.49 o -1 4 1 3.23 -2.95 4.37 o 0 4 1 1.49 2.35 4.48 o 1 4 1 122.63 125.09 7.75 o 2 4 1 489.19 486.78 15.12 o 3 4 1 177.20 209.61 10.27 o 4 4 1 1933.28 1944.16 45.30 o 5 4 1 1258.70 1205.66 42.21 o 6 4 1 195.04 193.63 11.74 o 7 4 1 75.04 84.49 10.06 o 8 4 1 67.14 94.99 9.41 o 9 4 1 58.94 49.11 12.76 o 10 4 1 78.09 61.44 12.66 o 11 4 1 85.72 123.14 14.80 o 12 4 1 187.71 177.14 18.61 o 13 4 1 1243.89 1187.73 67.85 o 14 4 1 4.77 35.00 22.12 o -13 5 1 2.27 33.57 25.94 o -12 5 1 31.15 29.73 30.41 o -11 5 1 35.96 49.54 16.36 o -10 5 1 849.42 665.69 52.77 o -9 5 1 94.69 105.55 12.10 o -8 5 1 56.46 47.06 12.62 o -7 5 1 184.25 175.57 12.95 o -6 5 1 133.79 137.14 10.28 o -5 5 1 0.43 -1.74 7.55 o -4 5 1 550.69 545.76 27.60 o -3 5 1 1260.05 1322.29 54.51 o -2 5 1 34.11 31.19 5.69 o -1 5 1 177.68 190.62 10.36 o 0 5 1 241.42 247.79 11.09 o 1 5 1 616.93 608.77 19.19 o 2 5 1 435.07 415.29 14.98 o 3 5 1 384.93 399.21 15.49 o 4 5 1 1830.20 1855.73 55.60 o 5 5 1 182.33 184.11 11.50 o 6 5 1 0.85 0.94 7.57 o 7 5 1 76.35 73.41 13.28 o 8 5 1 58.78 54.23 10.28 o 9 5 1 300.39 279.06 26.27 o 10 5 1 135.97 97.57 17.88 o 11 5 1 0.18 9.81 13.90 o 12 5 1 397.46 621.54 109.30 o -10 6 1 29.50 16.29 15.68 o -9 6 1 114.36 122.67 16.74 o -8 6 1 374.14 318.88 20.20 o -7 6 1 7.44 6.31 12.31 o -6 6 1 49.07 57.13 12.06 o -5 6 1 134.80 145.52 12.95 o -4 6 1 0.03 0.19 6.08 o -3 6 1 450.89 419.37 18.19 o -2 6 1 461.27 442.20 18.54 o -1 6 1 657.41 672.25 23.96 o 0 6 1 17.80 8.72 9.63 o 1 6 1 3.95 10.12 6.44 o 2 6 1 0.44 -4.35 6.30 o 3 6 1 271.36 258.72 21.90 o 4 6 1 189.50 156.50 12.36 o 5 6 1 46.68 70.48 14.24 o 6 6 1 289.53 259.03 27.10 o 7 6 1 61.63 62.26 21.27 o 8 6 1 218.32 200.96 17.44 o 9 6 1 177.56 161.88 17.34 o 10 6 1 62.65 90.04 18.59 o -7 7 1 144.63 184.57 24.39 o -6 7 1 4.31 0.82 12.38 o -5 7 1 0.69 0.84 12.11 o -4 7 1 189.67 195.89 16.86 o -3 7 1 107.06 102.43 11.09 o -2 7 1 493.17 491.85 21.50 o -1 7 1 0.03 -7.13 5.72 o 0 7 1 1462.89 1485.57 66.79 o 1 7 1 1661.84 1743.37 67.56 o 2 7 1 51.04 41.93 9.13 o 3 7 1 140.42 145.90 22.45 o 4 7 1 14.54 24.95 10.30 o 5 7 1 222.35 197.87 25.78 o 6 7 1 30.80 5.23 13.65 o -16 0 2 873.61 1069.40 100.64 o -15 0 2 1219.93 1586.53 109.25 o -14 0 2 206.72 192.35 22.71 o -13 0 2 1068.79 1315.93 94.73 o -12 0 2 936.32 954.56 69.99 o -11 0 2 10889.82 12049.10 855.33 o -10 0 2 171.05 197.37 24.11 o -9 0 2 1.83 -11.89 7.93 o -8 0 2 144.75 136.64 11.20 o -7 0 2 745.24 872.71 67.71 o -6 0 2 2122.68 2207.19 163.40 o -5 0 2 724.70 818.38 70.43 o -4 0 2 12636.91 13457.83 966.10 o -3 0 2 1220.98 1278.33 99.71 o -2 0 2 156.14 204.67 27.98 o 2 0 2 284.25 183.20 18.70 o 3 0 2 1324.31 1116.33 39.42 o 4 0 2 3446.28 2772.89 106.38 o 5 0 2 1694.65 1391.33 68.05 o 6 0 2 52.77 46.77 8.57 o 7 0 2 6402.94 5863.60 309.10 o 8 0 2 49.09 37.51 13.23 o 9 0 2 346.81 335.36 21.80 o 10 0 2 28.42 48.44 28.50 o 11 0 2 56.86 39.48 16.06 o 12 0 2 191.78 193.57 22.96 o 13 0 2 2439.24 2439.64 156.67 o 14 0 2 53.79 28.05 18.94 o 15 0 2 1102.27 1333.75 116.35 o 16 0 2 616.69 712.34 92.37 o -17 1 2 7.82 -10.55 26.36 o -16 1 2 500.50 536.88 53.37 o -15 1 2 661.04 722.59 83.48 o -14 1 2 9.22 6.31 9.80 o -13 1 2 1314.78 1358.16 87.36 o -12 1 2 523.15 526.52 35.22 o -11 1 2 35.62 66.28 9.82 o -10 1 2 133.52 135.26 16.41 o -9 1 2 1559.05 1682.96 86.53 o -8 1 2 129.43 132.45 17.09 o -7 1 2 2.74 10.11 5.10 o -6 1 2 1053.33 1219.49 83.04 o -5 1 2 2087.31 2208.45 73.59 o -4 1 2 16436.84 17190.58 411.02 o -3 1 2 201.97 227.52 13.16 o -2 1 2 28608.81 27876.83 531.56 o -1 1 2 3184.87 2872.35 363.95 o 0 1 2 2881.04 2519.07 144.97 o 1 1 2 101.67 93.86 4.07 o 2 1 2 0.08 7.00 1.88 o 3 1 2 1034.78 981.36 59.75 o 4 1 2 3033.53 2731.39 235.84 o 5 1 2 632.91 671.23 46.28 o 6 1 2 7851.99 7315.70 273.22 o 7 1 2 2349.72 2265.22 116.20 o 8 1 2 762.86 741.44 47.17 o 9 1 2 914.99 864.75 68.16 o 10 1 2 633.33 627.43 49.88 o 11 1 2 344.14 342.33 26.47 o 12 1 2 107.62 87.51 13.12 o 13 1 2 5.51 6.25 13.48 o 14 1 2 830.59 884.41 65.78 o 15 1 2 27.56 41.42 21.92 o 16 1 2 628.98 724.98 75.27 o -16 2 2 229.47 277.19 38.80 o -15 2 2 14.12 2.13 18.31 o -14 2 2 315.70 340.29 45.42 o -13 2 2 306.27 314.61 20.17 o -12 2 2 83.07 68.23 12.21 o -11 2 2 684.64 673.25 31.84 o -10 2 2 877.82 836.57 33.37 o -9 2 2 36.63 38.19 6.72 o -8 2 2 201.51 268.87 35.00 o -7 2 2 726.22 720.81 30.56 o -6 2 2 312.96 301.14 12.91 o -5 2 2 2763.07 2912.38 119.12 o -4 2 2 740.27 778.18 29.91 o -3 2 2 110.52 86.92 6.09 o -2 2 2 1231.27 1230.33 25.95 o -1 2 2 2557.44 2365.41 63.08 o 0 2 2 2963.82 2750.74 90.35 o 1 2 2 1350.98 1331.07 39.70 o 2 2 2 24.74 23.57 5.77 o 3 2 2 4.88 1.16 3.27 o 4 2 2 364.57 344.66 13.28 o 5 2 2 10104.66 10129.02 462.57 o 6 2 2 1280.74 1464.54 191.47 o 7 2 2 175.08 129.51 9.10 o 8 2 2 363.10 308.52 12.76 o 9 2 2 0.37 -5.70 7.54 o 10 2 2 9.77 20.21 10.96 o 11 2 2 351.98 343.70 20.43 o 12 2 2 136.70 159.00 15.11 o 13 2 2 14.29 9.20 16.03 o 14 2 2 0.41 -8.25 18.43 o 15 2 2 379.18 378.66 79.11 o 16 2 2 1039.99 1117.41 95.68 o -15 3 2 450.27 387.20 65.01 o -14 3 2 1.56 -12.66 22.12 o -13 3 2 606.32 608.51 44.20 o -12 3 2 241.63 220.88 19.78 o -11 3 2 43.02 37.44 10.07 o -10 3 2 229.27 229.95 14.42 o -9 3 2 357.73 329.66 24.81 o -8 3 2 815.38 838.87 41.24 o -7 3 2 1.17 6.24 5.88 o -6 3 2 900.57 961.68 38.36 o -5 3 2 528.37 478.05 20.16 o -4 3 2 481.97 422.83 19.04 o -3 3 2 4.28 3.84 4.47 o -2 3 2 1561.15 1471.98 54.80 o -1 3 2 1341.73 1369.80 35.74 o 0 3 2 724.63 836.85 25.67 o 1 3 2 0.74 2.68 3.17 o 2 3 2 1717.37 1865.47 53.73 o 3 3 2 46.06 32.29 4.35 o 4 3 2 2505.70 2726.24 67.90 o 5 3 2 37.77 54.70 8.17 o 6 3 2 1212.66 1227.73 83.08 o 7 3 2 757.82 802.08 85.23 o 8 3 2 213.60 228.13 18.31 o 9 3 2 576.48 565.01 24.48 o 10 3 2 723.17 700.94 27.77 o 11 3 2 72.48 60.64 12.59 o 12 3 2 179.85 150.36 17.34 o 13 3 2 372.14 396.03 28.18 o 14 3 2 0.32 8.59 16.47 o 15 3 2 1.27 -9.69 30.45 o -14 4 2 273.59 296.83 42.74 o -13 4 2 60.94 118.82 28.28 o -12 4 2 5.74 -9.31 19.35 o -11 4 2 5.73 21.91 13.00 o -10 4 2 128.77 112.46 19.16 o -9 4 2 113.38 111.13 12.18 o -8 4 2 35.25 28.32 8.29 o -7 4 2 1235.47 1218.62 45.40 o -6 4 2 367.15 362.73 14.16 o -5 4 2 7.67 8.52 5.77 o -4 4 2 4.21 4.52 5.20 o -3 4 2 20.18 18.82 5.55 o -2 4 2 6.24 3.11 4.55 o -1 4 2 13.37 3.54 6.74 o 0 4 2 186.55 183.39 8.74 o 1 4 2 1562.35 1508.67 45.98 o 2 4 2 530.37 530.00 18.18 o 3 4 2 42.21 44.82 6.35 o 4 4 2 339.42 382.54 13.86 o 5 4 2 282.76 280.11 12.03 o 6 4 2 54.81 80.85 9.14 o 7 4 2 213.93 210.88 15.48 o 8 4 2 121.97 119.87 11.27 o 9 4 2 674.68 643.74 30.61 o 10 4 2 5.20 -1.89 9.25 o 11 4 2 242.70 281.59 20.87 o 12 4 2 269.19 306.56 28.94 o 13 4 2 207.52 244.65 23.52 o 14 4 2 0.81 -12.06 45.12 o -13 5 2 15.73 11.92 19.09 o -12 5 2 0.63 -13.74 22.01 o -11 5 2 99.56 99.31 17.51 o -10 5 2 126.06 111.39 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