#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/34/2013462.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_2013462_Fobs loop_ _publ_author_name 'Quesada, Antonio' 'Melguizo, Manuel' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; 2-Benzylamino-6-benzyloxypyrimidin-4(3H)-one: hydrogen-bonded chains of rings linked into sheets by a \p--\p-stacking interaction ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o400 _journal_page_last o402 _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 98.574 _cell_angle_gamma 90.000 _cell_length_a 10.7611 _cell_length_b 8.0306 _cell_length_c 34.9826 _exptl_crystal_F_000 1296.00 _reflns_d_resolution_high 0.7717 _[local]_cod_data_source_file gg1169Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 023 - SHELXL' _shelx_refln_list_code 4 _shelx_f_calc_maximum 217.73 _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 2 0 0 3566.74 3512.84 168.99 o 3 0 0 11.44 0.00 9.97 o 4 0 0 4874.69 4544.94 158.37 o 5 0 0 373.78 404.87 46.94 o 6 0 0 8262.68 8038.08 261.29 o 7 0 0 211.70 171.83 39.71 o 8 0 0 7566.95 8706.28 653.00 o 9 0 0 42.44 43.00 24.30 o 10 0 0 49.44 60.27 24.30 o 1 1 0 971.30 791.53 27.50 o 3 1 0 241.34 299.58 11.85 o 4 1 0 680.90 646.11 18.08 o 5 1 0 190.89 215.73 11.89 o 6 1 0 2733.80 2914.98 67.57 o 7 1 0 303.22 319.20 17.43 o 8 1 0 108.17 123.38 10.57 o 9 1 0 11.18 25.90 25.90 o 10 1 0 427.09 414.87 60.52 o 13 1 0 75.94 137.15 34.37 o 1 2 0 302.20 980.37 71.46 o 2 2 0 15305.52 13918.12 992.16 o 3 2 0 138.92 152.84 8.65 o 4 2 0 1876.32 1780.71 47.82 o 5 2 0 6.96 18.56 9.31 o 6 2 0 159.94 182.38 8.70 o 7 2 0 413.86 402.00 21.43 o 8 2 0 158.65 173.37 15.43 o 9 2 0 90.81 68.41 17.10 o 11 2 0 159.76 119.55 51.31 o 12 2 0 823.76 820.73 68.57 o 1 3 0 2426.27 2366.39 65.66 o 2 3 0 2231.29 2147.28 51.37 o 3 3 0 382.85 417.31 39.21 o 4 3 0 3.52 62.75 25.14 o 5 3 0 46.38 42.32 8.39 o 6 3 0 1473.47 1519.91 47.76 o 7 3 0 19.40 11.43 8.32 o 8 3 0 845.81 924.70 46.73 o 9 3 0 0.63 17.30 11.52 o 10 3 0 353.39 436.52 48.77 o 11 3 0 377.95 255.87 68.24 o 0 4 0 3799.52 3824.96 179.37 o 1 4 0 4224.85 4204.64 102.89 o 2 4 0 66.27 160.31 20.18 o 3 4 0 0.01 15.05 9.19 o 4 4 0 399.95 342.76 22.86 o 5 4 0 227.45 256.46 13.63 o 6 4 0 42.89 59.51 11.17 o 7 4 0 2303.77 2182.96 121.37 o 8 4 0 110.42 122.85 31.08 o 10 4 0 123.91 104.27 31.19 o 11 4 0 9.46 68.08 68.08 o 1 5 0 0.00 45.37 15.61 o 2 5 0 792.03 801.03 39.65 o 3 5 0 251.48 286.88 24.91 o 4 5 0 264.32 301.62 23.38 o 5 5 0 49.27 68.90 34.37 o 6 5 0 2153.12 2375.09 275.74 o 7 5 0 27.02 17.10 17.10 o 9 5 0 34.96 37.63 28.50 o 12 5 0 42.39 52.46 34.86 o 0 6 0 756.71 700.79 43.00 o 1 6 0 13.11 34.27 11.41 o 2 6 0 110.13 116.20 12.40 o 3 6 0 358.91 337.50 62.50 o 4 6 0 364.36 405.26 43.04 o 5 6 0 628.15 672.41 86.33 o 7 6 0 191.43 206.71 42.84 o 1 7 0 764.61 675.97 42.12 o 2 7 0 279.95 322.44 119.30 o 3 7 0 249.07 208.16 59.15 o 4 7 0 0.39 31.76 42.76 o 6 7 0 1205.07 1310.28 155.23 o 7 7 0 69.67 88.70 34.53 o 8 7 0 164.43 239.92 51.47 o 1 8 0 64.85 54.13 25.65 o 2 8 0 580.49 684.54 60.17 o 3 8 0 664.97 635.55 73.11 o 4 8 0 195.09 230.33 53.12 o 5 8 0 310.09 444.00 68.41 o 8 8 0 351.18 343.69 68.74 o 1 9 0 498.31 453.86 184.75 o 2 9 0 31.80 67.91 16.94 o 5 9 0 33.43 50.98 34.04 o 6 9 0 27.92 69.07 69.07 o -13 1 1 3.81 77.12 36.40 o -12 1 1 0.30 -8.63 24.42 o -11 1 1 25.38 17.27 24.42 o -10 1 1 100.33 116.11 25.90 o -9 1 1 45.46 84.90 25.98 o -8 1 1 36.04 43.17 12.21 o -7 1 1 1774.49 1798.40 68.24 o -6 1 1 162.70 195.39 27.20 o -5 1 1 1676.25 1773.53 41.47 o -4 1 1 234.88 229.61 7.69 o -3 1 1 607.21 556.92 13.85 o -2 1 1 16.27 130.47 351.17 o -1 1 1 1743.88 1438.77 35.10 o 1 1 1 20377.29 16085.84 528.83 o 2 1 1 1113.34 1320.03 80.54 o 3 1 1 1987.87 2066.21 52.36 o 4 1 1 116.83 110.89 10.57 o 5 1 1 1328.91 1347.12 36.94 o 6 1 1 42.05 53.32 8.14 o 7 1 1 602.15 706.99 36.37 o 8 1 1 2.98 -3.41 11.36 o 9 1 1 84.45 78.23 17.18 o 11 1 1 123.56 102.94 68.57 o -9 2 1 192.96 182.69 24.53 o -8 2 1 143.40 131.97 15.14 o -7 2 1 1014.46 1092.69 44.20 o -6 2 1 242.37 265.48 27.70 o -5 2 1 284.79 283.39 12.75 o -4 2 1 169.89 177.31 10.01 o -3 2 1 87.72 91.31 6.22 o -2 2 1 730.14 882.53 141.93 o -1 2 1 33986.39 29630.34 1254.20 o 0 2 1 4060.39 3419.77 210.52 o 1 2 1 15223.36 13275.20 335.40 o 2 2 1 161.85 263.82 154.65 o 3 2 1 1956.38 1922.57 53.28 o 4 2 1 63.17 110.12 10.25 o 5 2 1 624.61 602.29 20.70 o 6 2 1 621.64 634.49 27.49 o 7 2 1 76.35 81.37 10.85 o 8 2 1 6.76 0.00 11.45 o 10 2 1 17.69 0.00 34.20 o 11 2 1 165.12 132.63 33.46 o 12 2 1 93.42 51.31 34.20 o 13 2 1 478.02 445.15 68.57 o -12 3 1 184.56 170.69 68.24 o -11 3 1 357.96 341.05 68.24 o -10 3 1 0.09 -11.62 15.59 o -8 3 1 676.66 663.02 30.01 o -7 3 1 30.74 24.78 9.03 o -6 3 1 65.71 149.23 18.29 o -5 3 1 394.83 335.27 14.84 o -4 3 1 1377.97 1445.77 38.47 o -3 3 1 2360.33 2310.22 47.31 o -2 3 1 321.16 381.03 14.66 o -1 3 1 2564.74 2649.48 59.99 o 0 3 1 0.67 1.44 7.32 o 1 3 1 568.66 690.75 38.16 o 2 3 1 22.20 92.77 13.42 o 3 3 1 6.76 23.65 18.26 o 4 3 1 74.94 123.68 16.70 o 5 3 1 230.08 234.13 14.07 o 6 3 1 55.85 80.58 8.33 o 7 3 1 19.50 12.89 11.27 o 8 3 1 860.74 765.43 39.09 o 9 3 1 51.59 45.99 18.96 o 10 3 1 195.99 163.44 29.73 o -12 4 1 30.10 17.43 34.86 o -10 4 1 390.54 384.80 52.46 o -9 4 1 2.46 54.98 28.58 o -8 4 1 311.23 307.10 22.41 o -7 4 1 549.28 547.26 44.50 o -6 4 1 438.71 437.98 22.24 o -5 4 1 1016.93 1032.03 32.09 o -4 4 1 364.56 354.04 12.56 o -3 4 1 8.10 48.09 11.07 o -2 4 1 512.94 582.25 15.15 o -1 4 1 449.47 515.15 31.31 o 0 4 1 2329.15 2311.83 49.78 o 1 4 1 1031.37 1215.22 38.40 o 2 4 1 1874.80 1949.62 57.03 o 3 4 1 236.01 273.57 15.52 o 4 4 1 82.87 93.68 9.95 o 5 4 1 516.39 504.00 26.38 o 6 4 1 246.20 259.76 17.26 o 7 4 1 81.68 111.07 15.43 o 8 4 1 547.57 521.45 47.13 o 9 4 1 27.15 51.47 17.10 o 10 4 1 453.78 436.56 56.90 o -9 5 1 45.80 154.58 51.47 o -8 5 1 47.69 51.47 34.37 o -6 5 1 273.30 256.00 60.19 o -5 5 1 266.38 290.32 42.92 o -4 5 1 9.94 40.88 16.03 o -3 5 1 70.18 62.92 11.60 o -2 5 1 55.10 95.31 12.75 o -1 5 1 1007.18 919.73 62.48 o 0 5 1 108.76 117.23 14.67 o 1 5 1 309.76 318.04 19.07 o 2 5 1 102.81 139.29 8.86 o 3 5 1 69.32 64.53 14.08 o 4 5 1 132.85 122.54 17.14 o 5 5 1 62.11 63.83 15.40 o 6 5 1 193.10 195.79 17.25 o 8 5 1 81.96 78.08 24.59 o 9 5 1 198.88 205.72 34.20 o 12 5 1 4.54 27.69 28.86 o -9 6 1 11.89 -34.37 34.37 o -7 6 1 33.97 34.37 24.30 o -5 6 1 1905.00 1769.33 210.82 o -4 6 1 20.50 14.69 9.51 o -3 6 1 259.91 295.03 40.35 o -2 6 1 112.94 132.36 25.01 o -1 6 1 0.72 28.56 9.87 o 0 6 1 31.77 47.95 13.00 o 1 6 1 826.55 852.04 49.89 o 2 6 1 11.47 17.10 12.13 o 3 6 1 1007.98 1058.62 49.45 o 4 6 1 261.52 255.99 26.39 o 5 6 1 559.92 510.27 135.99 o 6 6 1 168.63 189.11 51.64 o 7 6 1 216.67 192.59 60.43 o 8 6 1 32.21 34.37 34.37 o -8 7 1 9.93 17.10 34.37 o -6 7 1 0.36 138.13 34.53 o -5 7 1 7.15 8.54 18.14 o -3 7 1 818.80 1119.01 148.08 o -2 7 1 1382.78 1328.60 98.89 o -1 7 1 273.40 274.61 24.24 o 0 7 1 0.00 21.40 15.19 o 1 7 1 1319.41 1423.36 63.75 o 2 7 1 32.71 82.05 34.53 o 3 7 1 3726.39 3488.16 273.96 o 6 7 1 177.02 275.44 51.64 o 7 7 1 137.84 121.58 44.97 o -8 8 1 20.62 -34.37 34.37 o -3 8 1 748.46 698.06 68.24 o -2 8 1 1159.68 1431.64 119.55 o 0 8 1 358.82 335.37 40.98 o 1 8 1 375.89 271.33 50.81 o 2 8 1 76.15 109.55 28.45 o 3 8 1 402.53 509.60 53.14 o 5 8 1 0.91 22.88 15.33 o 6 8 1 118.57 85.51 34.20 o 7 8 1 1.93 17.27 34.37 o 8 8 1 175.77 85.84 51.47 o -5 9 1 14.34 50.98 34.04 o -3 9 1 86.99 135.67 33.88 o 1 9 1 1175.20 1017.08 135.67 o 2 9 1 64.26 84.85 16.94 o 3 9 1 69.56 67.91 16.94 o 4 9 1 27.33 34.04 16.94 o 5 9 1 27.34 136.16 34.04 o -13 0 2 424.84 411.77 68.74 o -10 0 2 89.63 75.91 51.72 o -9 0 2 34.57 51.72 34.45 o -8 0 2 453.35 497.70 38.84 o -7 0 2 1260.83 1392.37 71.48 o -6 0 2 392.71 429.44 34.45 o -5 0 2 1430.56 1546.68 68.57 o -4 0 2 444.42 508.93 42.25 o -3 0 2 843.97 836.62 29.24 o -2 0 2 5339.05 4738.59 127.95 o 2 0 2 157.72 155.66 17.10 o 3 0 2 898.12 767.57 32.15 o 4 0 2 29863.60 29508.95 1480.17 o 5 0 2 189.44 198.78 19.81 o 6 0 2 4911.87 4678.98 138.16 o 7 0 2 25.76 -17.10 17.10 o 8 0 2 595.53 700.77 60.02 o 9 0 2 11.54 11.42 17.18 o 10 0 2 49.33 34.20 17.10 o -13 1 2 105.02 137.31 51.47 o -11 1 2 0.34 34.53 34.53 o -10 1 2 27.89 34.53 24.42 o -9 1 2 139.94 116.05 14.98 o -8 1 2 428.91 376.23 44.93 o -7 1 2 12.56 32.85 7.66 o -6 1 2 5305.73 5808.54 138.92 o -5 1 2 0.12 57.61 14.14 o -4 1 2 278.46 293.55 16.16 o -3 1 2 46.94 125.34 17.87 o -2 1 2 1471.70 1328.37 30.10 o -1 1 2 239.31 218.36 5.44 o 1 1 2 403.72 346.80 7.47 o 2 1 2 27416.08 24370.82 806.91 o 3 1 2 378.79 322.81 12.20 o 4 1 2 3391.17 3293.54 82.05 o 5 1 2 460.45 495.47 16.26 o 6 1 2 4958.73 4895.42 130.63 o 7 1 2 281.44 283.16 35.42 o 8 1 2 391.12 351.69 30.57 o 9 1 2 135.03 103.43 24.42 o 10 1 2 200.82 234.31 25.74 o 12 1 2 5.71 0.00 17.10 o -11 2 2 21.99 34.29 24.30 o -10 2 2 16.45 34.29 24.30 o -9 2 2 0.67 9.86 10.41 o -8 2 2 9.83 21.58 15.26 o -7 2 2 1570.41 1590.02 64.56 o -6 2 2 8.70 18.34 6.39 o -5 2 2 52.88 85.17 9.05 o -4 2 2 750.14 769.27 18.00 o -3 2 2 69.13 74.63 6.27 o -2 2 2 1901.27 1897.01 44.37 o -1 2 2 2061.60 2687.88 115.02 o 0 2 2 507.02 451.47 23.59 o 1 2 2 197.17 310.88 39.97 o 2 2 2 24129.15 21447.67 611.13 o 3 2 2 93.57 111.68 6.07 o 4 2 2 1314.71 1338.34 35.32 o 5 2 2 387.30 362.72 14.32 o 6 2 2 146.65 177.34 13.32 o 7 2 2 62.37 54.55 9.84 o 8 2 2 8.87 5.66 13.35 o 9 2 2 241.94 266.93 51.06 o 10 2 2 20.32 256.37 239.26 o 11 2 2 11.03 43.05 17.20 o -11 3 2 205.59 343.03 68.57 o -10 3 2 49.81 34.86 26.15 o -9 3 2 562.07 446.13 51.47 o -8 3 2 477.13 471.11 45.28 o -7 3 2 25.08 28.22 7.91 o -6 3 2 2605.25 2619.80 77.22 o -5 3 2 314.73 339.54 14.86 o -4 3 2 6656.58 6597.68 127.22 o -3 3 2 741.41 897.87 30.35 o -2 3 2 550.09 538.16 12.31 o -1 3 2 1418.34 1528.51 29.24 o 0 3 2 4.69 14.48 6.85 o 1 3 2 2462.95 2415.60 59.86 o 2 3 2 521.56 500.84 29.66 o 3 3 2 329.63 334.10 12.80 o 4 3 2 6195.51 6368.10 126.63 o 5 3 2 88.01 74.24 6.75 o 6 3 2 183.75 193.71 20.29 o 7 3 2 140.74 124.07 9.93 o 8 3 2 24.53 35.88 7.36 o 9 3 2 25.38 24.10 8.63 o 10 3 2 226.37 330.20 52.13 o 11 3 2 349.88 347.47 52.13 o 12 3 2 223.09 208.35 34.70 o -12 4 2 27.02 34.86 34.86 o -9 4 2 148.05 130.27 19.97 o -8 4 2 241.13 211.65 18.62 o -7 4 2 1354.95 1386.00 63.23 o -6 4 2 584.12 588.91 24.36 o -5 4 2 2042.17 2029.89 77.70 o -4 4 2 24.22 58.93 14.39 o -3 4 2 66.49 114.68 18.39 o -2 4 2 22.29 86.12 10.25 o -1 4 2 1456.25 1483.71 35.00 o 0 4 2 738.10 846.89 27.03 o 1 4 2 5253.70 5127.85 111.73 o 2 4 2 1638.45 1729.66 43.83 o 3 4 2 0.05 29.99 9.17 o 4 4 2 24.27 9.84 18.17 o 5 4 2 479.45 474.14 22.23 o 6 4 2 153.49 134.19 10.01 o 7 4 2 1130.77 1182.63 41.79 o 8 4 2 42.22 47.76 21.30 o 10 4 2 9.58 -34.86 34.86 o -9 5 2 161.07 103.11 34.37 o -8 5 2 264.21 283.47 29.68 o -7 5 2 84.32 104.09 17.43 o -5 5 2 98.58 124.23 10.33 o -4 5 2 1102.82 986.24 46.61 o -3 5 2 75.18 138.79 19.84 o -2 5 2 810.83 884.53 37.01 o -1 5 2 54.53 70.48 22.36 o 0 5 2 1.15 46.03 17.18 o 1 5 2 314.50 300.03 18.05 o 2 5 2 386.40 399.68 18.49 o 3 5 2 210.61 176.37 19.84 o 4 5 2 76.11 68.79 25.65 o 5 5 2 335.70 337.55 33.47 o 6 5 2 307.23 253.10 24.99 o 7 5 2 470.42 394.50 60.68 o 10 5 2 493.03 374.93 68.24 o -8 6 2 39.38 17.27 17.27 o -7 6 2 310.86 236.69 32.28 o -6 6 2 681.50 730.23 86.09 o -5 6 2 81.26 141.75 18.23 o -4 6 2 28.84 30.93 11.41 o -3 6 2 121.99 201.66 39.26 o -2 6 2 48.18 74.71 12.40 o -1 6 2 665.49 624.63 74.67 o 0 6 2 24.76 26.95 9.51 o 1 6 2 399.44 437.22 44.91 o 2 6 2 497.09 508.32 41.20 o 3 6 2 54.08 84.52 13.99 o 4 6 2 165.11 149.84 17.49 o 5 6 2 5.66 59.99 34.29 o 6 6 2 43.61 34.20 24.19 o 8 6 2 23.45 38.59 27.26 o 9 6 2 29.22 102.12 51.14 o -9 7 2 32.68 51.47 24.30 o -6 7 2 738.70 778.14 86.50 o -5 7 2 2.42 34.20 34.29 o -4 7 2 180.77 245.92 60.52 o -3 7 2 1648.20 1753.57 88.73 o -2 7 2 245.77 253.10 24.96 o -1 7 2 176.66 199.31 25.74 o 0 7 2 64.28 34.53 34.53 o 1 7 2 28.34 35.76 28.82 o 2 7 2 744.86 850.81 49.46 o 4 7 2 21.68 85.35 34.20 o 6 7 2 196.93 223.48 51.64 o 7 7 2 325.82 394.90 36.34 o 8 7 2 4.29 34.20 34.20 o -6 8 2 483.26 581.31 68.41 o -2 8 2 141.81 238.77 34.20 o -1 8 2 29.06 85.47 13.96 o 0 8 2 1030.07 1056.79 110.26 o 1 8 2 0.19 16.94 16.94 o 5 8 2 112.96 133.03 33.79 o 6 8 2 140.83 187.96 51.31 o 7 8 2 245.43 250.84 41.12 o 8 8 2 15.48 119.88 51.47 o 1 9 2 231.90 288.10 50.81 o 2 9 2 166.14 161.59 23.95 o 3 9 2 16.54 -34.53 34.53 o 4 9 2 314.25 275.94 69.07 o 5 9 2 2.00 17.10 17.10 o -11 1 3 45.86 77.47 25.82 o -10 1 3 86.94 111.17 27.39 o -9 1 3 224.36 254.20 38.87 o -8 1 3 0.30 5.72 9.90 o -7 1 3 560.84 630.67 29.72 o -6 1 3 472.59 587.57 31.02 o -5 1 3 3192.20 3506.96 85.91 o -4 1 3 128.95 224.98 36.38 o -3 1 3 15243.63 13986.51 270.60 o -2 1 3 633.76 713.80 32.51 o -1 1 3 1143.04 957.84 22.28 o 0 1 3 11.65 17.26 12.20 o 1 1 3 5.00 8.55 8.55 o 2 1 3 3004.75 2620.95 53.30 o 3 1 3 7251.11 6516.55 132.00 o 4 1 3 23.11 29.97 9.14 o 5 1 3 1728.69 1822.78 49.87 o 6 1 3 201.19 201.77 25.04 o 7 1 3 30.55 15.23 10.50 o 8 1 3 315.96 291.58 28.46 o 9 1 3 29.24 5.82 19.80 o 11 1 3 3.33 -17.10 17.10 o 12 1 3 0.20 34.20 34.20 o -12 2 3 97.84 69.39 34.70 o -10 2 3 3.51 17.10 24.30 o -9 2 3 186.24 222.35 15.46 o -8 2 3 0.46 4.23 17.28 o -7 2 3 6.60 65.45 11.80 o -6 2 3 867.07 883.03 29.36 o -5 2 3 216.75 216.44 11.85 o -4 2 3 165.38 156.94 7.09 o -3 2 3 114.70 149.07 10.01 o -2 2 3 43.90 188.08 54.06 o -1 2 3 5514.46 5161.08 107.92 o 0 2 3 561.35 544.63 12.28 o 1 2 3 0.96 7.35 6.48 o 2 2 3 187.92 192.05 37.85 o 3 2 3 3854.12 3786.51 71.55 o 4 2 3 6.92 12.34 5.44 o 5 2 3 100.55 124.52 9.70 o 6 2 3 83.13 86.33 8.05 o 7 2 3 88.45 104.42 7.12 o 8 2 3 1.68 0.00 15.30 o 9 2 3 0.40 8.63 18.20 o 10 2 3 72.16 132.17 19.80 o 11 2 3 227.32 206.05 34.37 o -12 3 3 100.42 121.85 52.29 o -10 3 3 21.96 17.31 13.12 o -9 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