#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013110.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_2013110_Fobs loop_ _publ_author_name 'Lynch, Daniel E.' 'McClenaghan, Ian' _publ_section_title ; Three 2-aminopurine derivatives ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o53 _journal_page_last o56 _journal_volume 59 _journal_year 2003 _space_group_IT_number 92 _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.0855 _cell_length_b 7.0855 _cell_length_c 26.9899 _exptl_crystal_F_000 688.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file bm1512Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title 2-Amino-6-chloropurine _shelx_refln_list_code 4 _shelx_f_calc_maximum 141.12 _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+3/4' '-x+1/2, y+1/2, -z+1/4' '-y, -x, -z+1/2' 'y, x, -z' 'y+1/2, -x+1/2, z+3/4' '-y+1/2, x+1/2, z+1/4' 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 1 0 5490.27 5462.87 113.24 o 0 2 0 10360.78 10349.28 379.72 o 1 2 0 348.42 353.26 10.60 o 2 2 0 158.25 132.17 9.22 o 1 3 0 473.74 536.56 12.29 o 2 3 0 2415.38 2590.05 44.61 o 3 3 0 102.59 71.76 11.50 o 0 4 0 38.73 45.09 9.86 o 1 4 0 1411.01 1312.17 23.68 o 2 4 0 811.88 804.79 18.46 o 3 4 0 1303.28 1217.59 50.01 o 4 4 0 74.91 110.03 21.72 o 1 5 0 348.43 319.39 15.34 o 2 5 0 26.99 21.72 10.28 o 3 5 0 1863.61 2007.81 54.76 o 4 5 0 307.25 245.54 25.02 o 5 5 0 136.46 141.80 40.51 o 0 6 0 455.64 451.26 62.02 o 1 6 0 1879.70 1958.50 61.84 o 2 6 0 9.28 12.96 23.39 o 3 6 0 87.38 72.28 16.65 o 4 6 0 17.97 52.46 22.41 o 5 6 0 176.87 178.89 29.04 o 6 6 0 636.42 620.45 84.44 o 1 7 0 115.31 127.62 22.16 o 2 7 0 1169.38 1197.63 48.73 o 3 7 0 1350.13 1479.96 88.16 o 4 7 0 953.87 1035.17 65.77 o 5 7 0 1090.30 1084.52 83.22 o 0 8 0 1009.50 983.72 63.54 o 1 8 0 539.69 509.09 37.19 o 2 8 0 553.09 588.82 53.43 o 3 8 0 13.04 -17.25 36.57 o 4 8 0 71.71 76.27 48.89 o 1 9 0 119.99 86.94 54.91 o 0 1 1 1897.81 1792.07 29.68 o 1 1 1 839.69 791.57 13.04 o -1 2 1 4448.78 4337.89 83.65 o 0 2 1 2664.30 2812.64 41.01 o 1 2 1 4446.66 4334.37 65.56 o 2 2 1 3843.21 4157.94 67.10 o -2 3 1 1367.09 1351.18 25.69 o -1 3 1 3675.98 3915.80 57.89 o 0 3 1 646.77 673.50 14.72 o 1 3 1 3719.36 3947.75 59.07 o 2 3 1 1374.41 1351.48 24.75 o 3 3 1 547.90 504.16 19.44 o -3 4 1 424.77 402.41 26.21 o -2 4 1 187.59 165.67 10.28 o -1 4 1 648.86 696.52 16.20 o 0 4 1 1172.62 1153.92 22.60 o 1 4 1 658.16 666.70 18.83 o 2 4 1 188.13 163.67 9.39 o 3 4 1 415.59 388.97 14.40 o 4 4 1 725.27 710.96 24.95 o -4 5 1 881.94 910.64 32.28 o -3 5 1 214.50 190.33 15.92 o -2 5 1 170.61 211.85 15.59 o -1 5 1 459.00 424.12 19.69 o 0 5 1 408.89 403.40 20.64 o 1 5 1 469.26 422.79 26.41 o 2 5 1 164.70 160.34 13.15 o 3 5 1 203.48 210.60 15.77 o 4 5 1 898.62 927.67 34.40 o 5 5 1 231.05 227.29 25.93 o -5 6 1 1187.52 1278.39 74.81 o -4 6 1 160.53 169.35 23.46 o -3 6 1 217.21 218.34 18.02 o -2 6 1 1285.81 1209.41 40.34 o -1 6 1 459.27 455.82 24.45 o 0 6 1 3843.76 3906.20 103.83 o 1 6 1 445.36 441.66 20.83 o 2 6 1 1248.25 1154.16 37.61 o 3 6 1 216.55 236.63 21.33 o 4 6 1 151.80 153.72 21.81 o 5 6 1 1189.00 1330.08 73.87 o 6 6 1 63.77 61.96 34.10 o -5 7 1 52.84 85.73 45.56 o -4 7 1 419.56 384.05 42.98 o -3 7 1 282.77 290.05 31.61 o -2 7 1 228.22 256.69 28.04 o -1 7 1 1174.71 1176.88 42.97 o 0 7 1 243.96 227.49 23.57 o 1 7 1 1145.35 1172.44 42.90 o 2 7 1 211.88 195.54 21.27 o 3 7 1 269.60 294.05 37.19 o 4 7 1 406.89 376.11 69.14 o 5 7 1 49.06 30.85 38.57 o -4 8 1 158.60 237.73 56.73 o -3 8 1 127.73 127.78 42.13 o -2 8 1 215.87 270.04 47.85 o -1 8 1 353.78 366.54 36.29 o 0 8 1 6.74 11.54 19.77 o 1 8 1 340.77 301.16 35.18 o 2 8 1 219.19 191.24 37.30 o 3 8 1 127.95 141.23 40.57 o 4 8 1 162.65 158.79 50.40 o -1 9 1 102.94 69.36 35.64 o 0 9 1 103.63 90.42 32.26 o 1 9 1 100.37 135.22 35.71 o 0 1 2 8552.12 8517.79 129.14 o 1 1 2 522.64 493.91 8.82 o -1 2 2 109.35 118.15 4.92 o 0 2 2 1260.12 1201.78 18.93 o 1 2 2 105.94 122.19 7.69 o 2 2 2 6653.77 7119.69 116.60 o -2 3 2 2565.45 2669.78 45.40 o -1 3 2 1398.49 1464.66 24.52 o 0 3 2 1610.46 1634.86 25.37 o 1 3 2 1367.28 1423.48 25.16 o 2 3 2 2570.10 2731.19 47.74 o 3 3 2 71.08 72.34 7.24 o -3 4 2 47.87 39.52 7.80 o -2 4 2 1134.59 1173.32 25.26 o -1 4 2 271.45 291.17 10.55 o 0 4 2 3.38 15.96 6.00 o 1 4 2 272.25 273.01 12.04 o 2 4 2 1111.68 1137.88 26.90 o 3 4 2 49.07 42.19 11.68 o 4 4 2 1179.65 1203.44 42.93 o -4 5 2 113.63 108.37 28.29 o -3 5 2 109.03 100.05 13.23 o -2 5 2 2551.46 2702.86 63.66 o -1 5 2 13.77 10.07 11.83 o 0 5 2 2745.32 2843.84 79.15 o 1 5 2 13.43 29.45 10.16 o 2 5 2 2532.29 2659.56 62.36 o 3 5 2 108.90 108.06 12.06 o 4 5 2 118.82 98.94 15.69 o 5 5 2 3.96 12.14 18.15 o -5 6 2 455.81 440.17 47.50 o -4 6 2 279.04 308.71 31.49 o -3 6 2 187.49 180.37 22.95 o -2 6 2 137.35 168.54 14.35 o -1 6 2 538.21 515.44 23.96 o 0 6 2 10.97 34.16 11.04 o 1 6 2 538.78 538.72 30.05 o 2 6 2 150.32 142.35 15.31 o 3 6 2 184.12 164.95 19.24 o 4 6 2 291.33 315.56 28.48 o 5 6 2 461.01 444.55 48.44 o 6 6 2 0.68 -27.38 42.85 o -5 7 2 88.58 52.93 36.23 o -4 7 2 162.94 193.90 32.13 o -3 7 2 77.68 60.03 22.98 o -2 7 2 326.72 321.39 29.36 o -1 7 2 187.00 254.41 27.00 o 0 7 2 75.18 57.39 17.92 o 1 7 2 199.38 222.05 21.80 o 2 7 2 330.81 290.58 24.48 o 3 7 2 76.68 52.69 45.52 o 4 7 2 160.72 105.99 51.21 o 5 7 2 86.13 74.94 34.52 o -4 8 2 416.56 398.15 56.29 o -3 8 2 58.75 40.96 40.96 o -2 8 2 40.30 46.42 24.88 o -1 8 2 48.23 51.62 27.18 o 0 8 2 151.10 154.91 23.29 o 1 8 2 47.26 46.85 24.57 o 2 8 2 40.82 -2.57 26.98 o 3 8 2 52.94 47.84 37.22 o 4 8 2 408.02 405.13 76.13 o -1 9 2 148.56 174.19 43.20 o 0 9 2 0.04 -27.14 27.14 o 1 9 2 151.45 184.59 38.34 o 0 1 3 75.10 69.68 2.10 o 1 1 3 416.38 468.18 8.21 o -1 2 3 47.37 50.17 3.39 o 0 2 3 5.72 10.72 2.88 o 1 2 3 47.83 44.21 3.26 o 2 2 3 388.91 399.86 10.44 o -2 3 3 167.74 174.19 7.61 o -1 3 3 492.13 488.07 10.01 o 0 3 3 265.08 288.33 8.81 o 1 3 3 499.64 533.45 11.65 o 2 3 3 167.61 174.24 9.12 o 3 3 3 146.60 161.15 9.71 o -3 4 3 120.77 135.06 11.08 o -2 4 3 709.68 789.05 20.25 o -1 4 3 2557.98 2749.05 44.45 o 0 4 3 81.13 115.12 8.35 o 1 4 3 2566.87 2748.92 60.00 o 2 4 3 711.97 794.75 21.04 o 3 4 3 120.92 108.00 10.51 o 4 4 3 161.80 150.23 14.90 o -4 5 3 135.02 96.91 19.21 o -3 5 3 377.36 358.32 23.61 o -2 5 3 370.50 409.23 24.58 o -1 5 3 659.18 670.15 19.85 o 0 5 3 470.47 487.64 18.99 o 1 5 3 662.24 652.94 27.02 o 2 5 3 370.78 396.54 21.32 o 3 5 3 377.12 389.54 20.70 o 4 5 3 135.42 140.59 16.34 o 5 5 3 378.07 382.83 29.74 o -5 6 3 75.89 15.88 33.72 o -4 6 3 19.06 29.59 23.12 o -3 6 3 57.23 38.55 15.13 o -2 6 3 98.28 63.17 17.26 o -1 6 3 457.72 445.95 31.35 o 0 6 3 981.50 977.77 32.93 o 1 6 3 459.47 492.33 40.13 o 2 6 3 98.94 91.70 17.28 o 3 6 3 57.05 38.54 13.71 o 4 6 3 18.61 18.42 17.47 o 5 6 3 77.13 75.04 29.53 o 6 6 3 9.97 -8.24 57.64 o -5 7 3 84.95 78.44 40.34 o -4 7 3 66.48 114.88 36.26 o -3 7 3 36.70 58.20 21.04 o -2 7 3 294.75 316.33 30.92 o -1 7 3 245.71 244.65 27.33 o 0 7 3 360.93 311.65 22.12 o 1 7 3 243.35 258.75 23.09 o 2 7 3 299.75 260.93 23.55 o 3 7 3 37.08 5.26 32.32 o 4 7 3 68.09 58.42 32.78 o 5 7 3 85.37 60.97 39.83 o -4 8 3 18.60 -17.79 65.38 o -3 8 3 184.88 151.13 58.84 o -2 8 3 145.56 144.81 27.85 o -1 8 3 17.99 10.67 23.81 o 0 8 3 323.15 303.15 23.89 o 1 8 3 17.83 56.36 64.47 o 2 8 3 147.79 145.12 41.54 o 3 8 3 184.52 202.18 43.42 o 4 8 3 17.96 10.30 38.64 o -1 9 3 5.38 -23.78 44.04 o 0 9 3 7.58 20.70 32.09 o 1 9 3 5.45 -13.20 44.27 o 0 0 4 68.32 38.75 10.81 o 0 1 4 0.87 2.59 1.43 o 1 1 4 4306.05 4492.12 87.41 o -1 2 4 150.50 144.39 4.51 o 0 2 4 1080.23 1074.05 20.43 o 1 2 4 161.77 172.39 7.47 o 2 2 4 47.37 61.95 4.70 o -2 3 4 274.85 287.51 9.67 o -1 3 4 378.38 375.88 9.44 o 0 3 4 15.45 28.26 4.24 o 1 3 4 382.26 384.82 11.15 o 2 3 4 266.54 262.62 9.82 o 3 3 4 1410.16 1522.12 30.95 o -3 4 4 448.51 415.21 18.22 o -2 4 4 273.59 248.63 11.56 o -1 4 4 4008.19 4199.34 75.06 o 0 4 4 1001.70 1044.63 21.68 o 1 4 4 4012.76 4278.02 90.06 o 2 4 4 271.81 268.87 12.36 o 3 4 4 453.95 436.92 15.86 o 4 4 4 303.49 287.93 17.08 o -4 5 4 21.73 37.68 17.25 o -3 5 4 864.35 802.45 30.25 o -2 5 4 209.36 212.03 25.89 o -1 5 4 229.84 255.54 17.63 o 0 5 4 20.48 7.27 7.90 o 1 5 4 228.10 220.45 15.19 o 2 5 4 211.50 193.49 12.61 o 3 5 4 854.39 849.42 33.71 o 4 5 4 21.05 14.13 12.29 o 5 5 4 5.14 6.82 21.83 o -5 6 4 27.45 40.16 23.95 o -4 6 4 89.81 92.19 23.85 o -3 6 4 106.56 95.36 19.60 o -2 6 4 393.39 368.57 21.44 o -1 6 4 325.22 312.67 15.75 o 0 6 4 15.46 21.43 12.99 o 1 6 4 329.56 366.84 23.74 o 2 6 4 388.59 382.14 25.66 o 3 6 4 102.28 85.79 17.51 o 4 6 4 91.93 113.44 30.84 o 5 6 4 27.32 -14.79 64.92 o 6 6 4 5.69 -8.09 34.03 o -5 7 4 67.44 93.09 64.41 o -4 7 4 138.82 187.14 39.14 o -3 7 4 144.58 108.63 22.69 o -2 7 4 143.53 145.30 20.70 o -1 7 4 226.71 250.38 25.50 o 0 7 4 104.54 109.81 17.31 o 1 7 4 220.81 207.85 22.60 o 2 7 4 145.01 144.57 22.08 o 3 7 4 147.92 165.02 30.44 o 4 7 4 144.02 90.90 71.01 o 5 7 4 65.03 18.12 32.94 o -4 8 4 22.46 5.43 34.40 o -3 8 4 131.80 113.01 40.06 o -2 8 4 207.24 195.70 31.02 o -1 8 4 170.73 178.23 25.63 o 0 8 4 29.82 19.37 20.61 o 1 8 4 165.82 162.20 27.47 o 2 8 4 201.62 191.44 77.61 o 3 8 4 129.92 121.32 36.75 o 4 8 4 23.27 67.73 47.19 o -1 9 4 18.32 29.27 37.36 o 0 9 4 1.27 -6.28 33.75 o 1 9 4 18.62 19.79 29.69 o 0 1 5 483.56 512.03 8.64 o 1 1 5 617.83 644.14 14.79 o -1 2 5 6122.11 6187.28 92.36 o 0 2 5 52.93 35.90 2.89 o 1 2 5 6129.56 6475.09 106.43 o 2 2 5 3298.84 3686.64 59.27 o -2 3 5 2686.55 2836.11 46.22 o -1 3 5 1294.42 1252.34 19.92 o 0 3 5 426.04 445.05 9.95 o 1 3 5 1273.97 1235.01 27.37 o 2 3 5 2716.31 2962.62 55.55 o 3 3 5 429.97 411.91 14.06 o -3 4 5 939.63 962.03 25.47 o -2 4 5 1014.32 1005.52 23.49 o -1 4 5 146.51 150.85 8.06 o 0 4 5 245.61 210.49 9.88 o 1 4 5 147.81 129.19 9.65 o 2 4 5 1016.80 1018.92 23.29 o 3 4 5 953.96 995.27 30.34 o 4 4 5 0.36 -7.30 10.95 o -4 5 5 1010.06 1058.44 40.86 o -3 5 5 1139.24 1076.69 34.46 o -2 5 5 709.59 643.64 33.89 o -1 5 5 1655.46 1616.33 50.63 o 0 5 5 6.54 9.32 8.06 o 1 5 5 1675.21 1685.14 42.65 o 2 5 5 707.90 697.55 26.21 o 3 5 5 1145.21 1093.15 37.58 o 4 5 5 1012.18 1109.68 44.04 o 5 5 5 207.43 191.93 36.30 o -5 6 5 455.05 477.29 36.29 o -4 6 5 599.61 585.77 48.18 o -3 6 5 20.02 23.47 20.02 o -2 6 5 374.89 403.38 24.71 o -1 6 5 674.02 702.26 29.09 o 0 6 5 348.98 324.70 18.64 o 1 6 5 690.25 630.17 32.33 o 2 6 5 385.70 382.54 24.50 o 3 6 5 26.59 23.72 17.37 o 4 6 5 613.48 660.93 36.08 o 5 6 5 445.23 411.91 46.98 o 6 6 5 63.91 96.53 42.45 o -5 7 5 131.22 201.49 85.92 o -4 7 5 280.34 258.31 34.05 o -3 7 5 299.04 275.27 31.88 o -2 7 5 127.52 127.22 21.74 o -1 7 5 369.85 375.11 29.26 o 0 7 5 335.91 351.05 24.30 o 1 7 5 386.10 353.51 25.97 o 2 7 5 123.20 119.23 29.49 o 3 7 5 313.43 277.76 28.62 o 4 7 5 276.23 284.45 47.34 o 5 7 5 124.33 140.95 64.53 o -4 8 5 103.56 106.60 30.98 o -3 8 5 348.72 383.77 40.98 o -2 8 5 264.80 313.33 34.24 o -1 8 5 61.88 63.40 28.46 o 0 8 5 19.30 -7.22 20.86 o 1 8 5 55.96 70.24 30.07 o 2 8 5 268.14 213.39 43.42 o 3 8 5 355.18 347.33 58.72 o 4 8 5 103.73 89.81 47.93 o -1 9 5 8.15 15.59 38.36 o 0 9 5 238.06 277.91 42.97 o 1 9 5 9.65 -33.89 33.89 o 0 1 6 5392.35 5526.52 95.52 o -1 2 6 1776.24 1801.57 26.31 o 0 2 6 1008.75 953.95 17.88 o 1 2 6 1764.35 1898.81 34.63 o 2 2 6 400.27 379.70 8.90 o -2 3 6 3482.11 3557.79 65.78 o -1 3 6 511.30 498.16 12.26 o 0 3 6 331.44 250.20 10.07 o 1 3 6 483.84 474.90 11.92 o 2 3 6 3471.28 3614.88 69.51 o 3 3 6 1129.52 1154.03 29.56 o -3 4 6 307.81 287.62 15.44 o -2 4 6 776.07 734.72 18.60 o -1 4 6 746.24 767.96 16.28 o 0 4 6 217.61 222.93 9.05 o 1 4 6 755.28 768.36 23.80 o 2 4 6 757.85 755.77 19.54 o 3 4 6 316.14 329.80 13.14 o 4 4 6 1127.78 1191.75 36.59 o -4 5 6 1092.50 1078.16 51.74 o -3 5 6 350.41 323.09 21.92 o -2 5 6 922.51 908.81 32.50 o -1 5 6 56.90 46.73 8.38 o 0 5 6 1469.46 1469.27 57.45 o 1 5 6 57.46 31.70 9.17 o 2 5 6 931.16 923.51 33.70 o 3 5 6 349.63 332.80 18.20 o 4 5 6 1097.80 1095.80 43.20 o 5 5 6 74.56 115.47 25.70 o -5 6 6 378.53 416.71 35.71 o -4 6 6 1170.92 1251.23 53.20 o -3 6 6 306.19 295.12 25.18 o -2 6 6 622.73 656.86 31.36 o -1 6 6 142.66 121.62 16.36 o 0 6 6 66.03 69.44 16.56 o 1 6 6 143.87 118.16 15.89 o 2 6 6 621.18 647.10 35.73 o 3 6 6 307.20 278.24 26.58 o 4 6 6 1167.66 1222.06 52.93 o 5 6 6 379.90 352.68 34.09 o 6 6 6 540.10 556.61 79.43 o -5 7 6 116.70 44.76 29.41 o -4 7 6 10.43 39.55 30.50 o -3 7 6 49.76 38.05 21.82 o -2 7 6 196.20 200.19 27.21 o -1 7 6 402.05 441.53 32.86 o 0 7 6 1556.40 1570.37 51.98 o 1 7 6 419.22 453.90 24.05 o 2 7 6 208.65 193.49 21.71 o 3 7 6 51.70 58.30 23.31 o 4 7 6 8.52 26.07 36.27 o 5 7 6 119.47 115.93 37.51 o -4 8 6 517.36 541.40 56.53 o -3 8 6 417.10 434.65 39.66 o -2 8 6 275.77 240.36 38.49 o -1 8 6 326.82 337.82 40.33 o 0 8 6 64.30 61.65 27.16 o 1 8 6 323.17 302.65 29.07 o 2 8 6 277.50 250.65 30.94 o 3 8 6 418.14 470.21 49.44 o 4 8 6 518.39 563.48 60.33 o -1 9 6 547.44 566.95 44.00 o 0 9 6 42.56 30.85 35.97 o 0 1 7 19914.06 18530.24 385.86 o 1 1 7 10550.25 10643.21 368.18 o -1 2 7 447.81 421.07 10.49 o 0 2 7 5214.52 5334.72 79.36 o 1 2 7 401.38 391.18 9.89 o 2 2 7 811.20 636.88 124.53 o -2 3 7 420.56 383.24 13.64 o -1 3 7 752.72 713.40 29.44 o 0 3 7 642.71 622.18 13.72 o 1 3 7 747.68 685.90 17.40 o 2 3 7 393.03 351.02 11.93 o 3 3 7 1117.60 1074.55 28.01 o -3 4 7 799.86 803.38 21.16 o -2 4 7 916.37 890.15 21.86 o -1 4 7 171.91 157.40 8.27 o 0 4 7 2157.02 2150.87 46.65 o 1 4 7 172.44 170.68 9.62 o 2 4 7 946.92 951.64 24.38 o 3 4 7 808.97 771.69 22.84 o 4 4 7 20.56 13.36 10.57 o -4 5 7 400.25 470.28 35.68 o -3 5 7 968.59 881.25 29.47 o -2 5 7 877.01 878.53 43.54 o -1 5 7 1312.23 1313.51 56.24 o 0 5 7 5.31 3.07 7.85 o 1 5 7 1314.57 1304.22 66.59 o 2 5 7 862.03 839.99 29.49 o 3 5 7 926.95 872.82 29.79 o 4 5 7 382.57 413.23 28.23 o 5 5 7 654.37 619.54 36.74 o -5 6 7 850.28 834.37 106.63 o -4 6 7 104.67 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