#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2215901.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_2215901_Fobs loop_ _publ_author_name 'Wu, Guang-Hui' 'Liu, Tian-Bao' 'Peng, Yan-Fen' 'Wu, Guo-Zhi' _publ_section_title ; 4,4',6,6'-Tetramethyl-2,2'-(propyldithio)dipyrimidine ; _journal_coeditor_code FJ2044 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4349 _journal_volume 63 _journal_year 2007 _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 103.340 _cell_angle_gamma 90.000 _cell_length_a 13.4654 _cell_length_b 8.8808 _cell_length_c 14.2371 _exptl_crystal_F_000 680.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file fj2044Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 070920h in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 191.08 _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 2 0 0 10743.81 9179.58 260.37 o 4 0 0 1792.71 1818.10 54.28 o 6 0 0 53.46 64.87 5.82 o 8 0 0 1199.43 1195.71 29.07 o 10 0 0 1408.67 1399.78 36.45 o 12 0 0 841.46 808.67 36.30 o 14 0 0 0.03 -9.90 6.60 o 1 1 0 1301.30 1219.51 19.43 o 3 1 0 76.38 88.16 11.96 o 5 1 0 19.55 26.65 2.57 o 7 1 0 123.13 118.63 5.27 o 9 1 0 7.20 10.69 3.04 o 11 1 0 8.81 19.15 4.80 o 13 1 0 58.85 61.92 9.33 o 15 1 0 4.59 0.58 6.62 o 2 2 0 2272.97 2648.59 94.00 o 4 2 0 451.96 528.50 22.79 o 6 2 0 601.30 637.75 16.27 o 8 2 0 2687.79 2819.98 86.77 o 10 2 0 5434.25 5581.50 317.98 o 12 2 0 506.10 485.27 23.34 o 14 2 0 194.44 179.22 13.26 o 1 3 0 2988.21 3199.44 112.72 o 3 3 0 467.55 440.96 16.91 o 5 3 0 80.98 73.72 4.19 o 7 3 0 0.03 1.53 2.44 o 9 3 0 66.46 54.35 7.51 o 11 3 0 328.81 316.67 14.30 o 13 3 0 0.31 -7.17 4.78 o 0 4 0 808.68 921.88 26.05 o 2 4 0 2668.26 2693.34 35.00 o 4 4 0 615.34 696.04 15.24 o 6 4 0 935.89 950.55 31.82 o 8 4 0 31.47 29.01 4.43 o 10 4 0 537.02 546.17 19.25 o 12 4 0 444.95 491.31 21.19 o 14 4 0 36.80 36.95 8.34 o 1 5 0 962.56 1018.39 22.76 o 3 5 0 110.62 109.22 4.86 o 5 5 0 27.55 25.42 4.11 o 7 5 0 14.11 1.12 3.13 o 9 5 0 2.80 -0.99 4.69 o 11 5 0 70.52 70.46 9.46 o 13 5 0 48.66 71.77 10.38 o 0 6 0 360.00 322.10 12.44 o 2 6 0 1511.30 1521.99 26.13 o 4 6 0 319.79 309.82 12.04 o 6 6 0 115.70 97.24 6.08 o 8 6 0 26.96 18.34 6.84 o 10 6 0 52.97 67.44 9.34 o 12 6 0 118.54 108.48 13.25 o 1 7 0 1.86 2.47 2.70 o 3 7 0 17.76 14.43 4.05 o 5 7 0 424.56 451.53 13.60 o 7 7 0 12.39 14.78 6.07 o 9 7 0 1.55 -4.67 5.85 o 11 7 0 0.95 -4.73 7.34 o 0 8 0 0.04 -6.15 4.10 o 2 8 0 2.29 -2.01 3.39 o 4 8 0 74.91 85.39 6.26 o 6 8 0 150.32 151.88 11.78 o 8 8 0 24.14 21.91 6.82 o 10 8 0 103.03 137.76 21.81 o 1 9 0 52.36 56.49 5.92 o 3 9 0 20.25 11.17 4.32 o 5 9 0 148.10 145.36 11.14 o 7 9 0 6.89 0.16 6.21 o 0 10 0 108.01 139.31 11.69 o 2 10 0 1.62 -3.48 4.44 o 4 10 0 12.74 12.97 5.99 o -15 1 1 236.54 237.06 14.97 o -13 1 1 602.98 624.56 17.99 o -11 1 1 1363.23 1397.03 43.64 o -9 1 1 1810.38 1790.43 33.90 o -7 1 1 931.90 873.77 18.00 o -5 1 1 1681.96 1640.91 56.97 o -3 1 1 15874.56 14981.87 420.94 o -1 1 1 439.22 504.40 8.54 o 1 1 1 26686.25 22216.60 632.27 o 3 1 1 5360.17 5293.60 98.15 o 5 1 1 6213.10 6021.19 98.33 o 7 1 1 7093.82 6754.76 149.02 o 9 1 1 119.22 132.77 5.92 o 11 1 1 104.29 99.67 7.17 o 13 1 1 76.83 91.73 10.27 o 15 1 1 305.49 334.27 17.55 o -14 2 1 287.57 270.71 21.41 o -12 2 1 0.45 -6.08 5.14 o -10 2 1 270.51 298.85 10.42 o -8 2 1 112.55 106.18 7.79 o -6 2 1 153.03 191.48 9.53 o -4 2 1 1944.40 2050.85 45.48 o -2 2 1 26550.61 21031.64 1229.89 o 0 2 1 1890.57 1710.37 21.88 o 2 2 1 700.65 793.40 23.13 o 4 2 1 47.62 30.36 2.29 o 6 2 1 11.66 6.80 2.08 o 8 2 1 31.19 25.83 4.97 o 10 2 1 1696.05 1624.88 89.70 o 12 2 1 0.77 -1.70 5.22 o 14 2 1 5.19 -1.89 9.40 o -15 3 1 152.79 160.57 17.93 o -13 3 1 107.27 109.57 10.32 o -11 3 1 85.34 88.21 8.58 o -9 3 1 1924.38 1877.98 60.69 o -7 3 1 2929.77 3107.91 64.50 o -5 3 1 11636.55 11970.29 193.53 o -3 3 1 7310.78 7803.99 125.49 o -1 3 1 2559.09 2621.16 49.64 o 1 3 1 356.19 308.86 5.41 o 3 3 1 748.93 692.33 20.54 o 5 3 1 1679.62 1577.78 64.56 o 7 3 1 8.97 7.67 2.63 o 9 3 1 154.41 140.58 9.77 o 11 3 1 509.20 489.66 17.97 o 13 3 1 183.35 175.44 18.05 o -14 4 1 2.90 -0.49 6.71 o -12 4 1 8.42 8.21 6.03 o -10 4 1 9.74 13.89 5.33 o -8 4 1 255.53 230.16 8.49 o -6 4 1 169.86 160.12 9.98 o -4 4 1 3836.06 4302.76 133.82 o -2 4 1 11.92 1.44 1.58 o 0 4 1 185.75 192.24 5.41 o 2 4 1 7.60 2.09 1.62 o 4 4 1 0.14 -1.01 1.87 o 6 4 1 43.71 62.06 4.56 o 8 4 1 1095.51 1220.89 32.04 o 10 4 1 202.99 214.92 12.17 o 12 4 1 29.38 33.98 8.25 o 14 4 1 11.42 10.84 10.30 o -13 5 1 107.77 127.65 11.84 o -11 5 1 0.07 1.65 5.31 o -9 5 1 16.06 10.58 5.29 o -7 5 1 71.44 64.55 5.39 o -5 5 1 1053.45 1050.63 21.93 o -3 5 1 292.00 381.68 9.26 o -1 5 1 0.12 0.23 1.86 o 1 5 1 622.23 538.98 14.61 o 3 5 1 905.33 981.21 14.93 o 5 5 1 2476.38 2643.26 47.63 o 7 5 1 585.66 581.08 19.12 o 9 5 1 1232.79 1378.43 44.38 o 11 5 1 14.13 -0.54 6.50 o 13 5 1 103.58 102.30 12.04 o -12 6 1 69.49 117.71 12.44 o -10 6 1 0.57 -7.55 5.57 o -8 6 1 56.82 43.37 7.31 o -6 6 1 118.74 120.66 6.55 o -4 6 1 5.10 2.03 2.47 o -2 6 1 68.03 78.52 4.71 o 0 6 1 0.60 -0.65 2.40 o 2 6 1 1138.57 1187.98 21.50 o 4 6 1 393.94 449.07 12.63 o 6 6 1 428.40 437.09 16.26 o 8 6 1 0.19 -5.45 6.27 o 10 6 1 10.07 5.83 6.88 o 12 6 1 12.78 11.84 8.81 o -11 7 1 19.83 15.01 7.69 o -9 7 1 39.19 41.34 8.17 o -7 7 1 30.31 36.65 6.71 o -5 7 1 142.63 143.24 6.81 o -3 7 1 30.04 19.35 3.65 o -1 7 1 549.90 535.47 12.81 o 1 7 1 0.99 0.60 2.74 o 3 7 1 15.73 20.88 3.81 o 5 7 1 599.35 642.25 37.69 o 7 7 1 35.44 25.66 7.92 o 9 7 1 76.80 100.26 11.29 o 11 7 1 70.67 85.67 12.09 o -10 8 1 24.29 28.34 8.22 o -8 8 1 22.19 27.08 7.48 o -6 8 1 74.60 73.26 8.53 o -4 8 1 104.94 107.53 6.83 o -2 8 1 78.00 92.59 6.19 o 0 8 1 10.98 4.51 3.51 o 2 8 1 0.03 -4.69 3.38 o 4 8 1 14.70 12.44 3.87 o 6 8 1 152.09 148.20 10.98 o 8 8 1 14.21 8.63 8.75 o -7 9 1 36.43 41.58 8.28 o -5 9 1 35.77 37.15 5.60 o -3 9 1 1.92 -0.74 3.73 o -1 9 1 0.14 -3.84 3.46 o 1 9 1 92.29 82.98 6.72 o 3 9 1 12.24 5.91 4.31 o 5 9 1 74.41 60.32 9.00 o 7 9 1 10.56 3.15 6.71 o -4 10 1 64.80 68.75 9.18 o -2 10 1 21.39 16.04 6.14 o 0 10 1 71.33 87.64 8.81 o 2 10 1 3.37 -3.01 4.86 o 4 10 1 41.81 39.72 9.02 o -14 0 2 442.54 433.23 27.03 o -12 0 2 5296.14 5080.49 107.98 o -10 0 2 4836.25 4741.23 99.65 o -8 0 2 776.68 790.96 29.67 o -6 0 2 42.66 31.47 4.73 o -4 0 2 3443.50 3309.54 96.87 o -2 0 2 1424.66 1419.23 42.50 o 0 0 2 2585.19 2561.42 51.83 o 2 0 2 3618.39 3374.35 67.55 o 4 0 2 1672.03 1796.76 37.66 o 6 0 2 5097.58 5875.75 117.78 o 8 0 2 1644.29 1588.54 36.35 o 10 0 2 2257.96 2090.95 69.51 o 12 0 2 403.97 413.79 24.13 o 14 0 2 154.47 147.54 16.35 o -15 1 2 71.51 79.27 11.15 o -13 1 2 555.28 560.12 16.80 o -11 1 2 2.63 -2.86 3.60 o -9 1 2 533.56 536.21 13.70 o -7 1 2 1754.52 1979.41 62.87 o -5 1 2 59.22 66.45 3.56 o -3 1 2 1980.32 2150.38 36.39 o -1 1 2 6841.86 6443.02 77.10 o 1 1 2 783.37 701.65 18.97 o 3 1 2 2154.46 2182.14 45.13 o 5 1 2 4233.56 4703.61 152.53 o 7 1 2 52.20 48.08 3.48 o 9 1 2 23.76 25.60 3.78 o 11 1 2 8.38 2.82 5.10 o 13 1 2 0.37 -0.23 5.33 o -14 2 2 4.77 7.67 6.54 o -12 2 2 450.75 477.56 17.99 o -10 2 2 529.16 528.96 14.36 o -8 2 2 199.05 169.34 8.86 o -6 2 2 748.33 823.45 22.80 o -4 2 2 8396.60 8646.78 170.23 o -2 2 2 36511.19 29024.67 567.61 o 0 2 2 24057.28 20125.80 349.36 o 2 2 2 2368.54 2384.14 40.21 o 4 2 2 872.29 847.39 16.10 o 6 2 2 2481.86 2650.42 61.16 o 8 2 2 287.20 262.57 18.73 o 10 2 2 147.74 140.66 13.10 o 12 2 2 22.44 18.59 6.99 o 14 2 2 33.86 22.64 8.09 o -15 3 2 8.96 22.06 7.79 o -13 3 2 214.79 190.79 12.10 o -11 3 2 512.84 474.76 30.11 o -9 3 2 65.11 72.24 5.62 o -7 3 2 62.93 55.48 4.21 o -5 3 2 2517.02 3336.95 56.98 o -3 3 2 65.23 77.38 3.46 o -1 3 2 9384.50 8760.58 96.22 o 1 3 2 736.28 759.00 11.80 o 3 3 2 36.88 38.87 5.14 o 5 3 2 165.51 186.40 6.08 o 7 3 2 1842.82 1954.21 44.81 o 9 3 2 11.76 -1.85 4.98 o 11 3 2 389.98 344.48 14.74 o 13 3 2 38.81 62.47 10.28 o -14 4 2 134.14 151.60 11.98 o -12 4 2 329.69 330.71 15.02 o -10 4 2 911.67 955.16 21.90 o -8 4 2 136.17 131.74 7.88 o -6 4 2 594.11 585.93 14.01 o -4 4 2 820.98 878.37 18.38 o -2 4 2 893.01 926.21 16.12 o 0 4 2 1853.77 1770.53 21.17 o 2 4 2 622.10 497.86 9.32 o 4 4 2 365.09 364.63 25.30 o 6 4 2 1269.25 1214.28 54.01 o 8 4 2 1914.28 2006.95 94.62 o 10 4 2 759.54 836.04 28.23 o 12 4 2 294.21 307.64 15.31 o -13 5 2 24.73 14.20 7.14 o -11 5 2 64.56 59.60 8.36 o -9 5 2 48.81 58.44 5.94 o -7 5 2 13.09 10.53 3.31 o -5 5 2 19.59 15.67 3.00 o -3 5 2 196.31 177.61 6.04 o -1 5 2 220.54 198.64 6.22 o 1 5 2 253.47 276.76 5.96 o 3 5 2 1773.81 1720.94 61.33 o 5 5 2 524.54 513.78 27.88 o 7 5 2 267.15 274.98 17.40 o 9 5 2 279.89 282.25 17.66 o 11 5 2 14.38 8.75 7.38 o 13 5 2 15.56 14.54 10.63 o -12 6 2 42.96 51.09 8.89 o -10 6 2 273.38 332.06 15.35 o -8 6 2 0.25 -4.29 3.28 o -6 6 2 0.25 -3.57 2.81 o -4 6 2 237.14 204.69 7.17 o -2 6 2 17.34 16.51 3.16 o 0 6 2 1003.10 1003.68 18.74 o 2 6 2 287.46 324.85 9.10 o 4 6 2 327.38 359.87 11.18 o 6 6 2 0.13 -4.29 4.40 o 8 6 2 280.60 288.46 14.08 o 10 6 2 262.18 300.36 34.38 o 12 6 2 87.52 114.12 21.12 o -11 7 2 47.29 48.51 9.20 o -9 7 2 12.26 20.53 7.08 o -7 7 2 85.60 86.88 7.11 o -5 7 2 354.81 366.14 10.68 o -3 7 2 17.36 10.11 3.42 o -1 7 2 0.76 1.93 2.97 o 1 7 2 54.53 54.74 4.96 o 3 7 2 33.96 38.13 4.46 o 5 7 2 7.20 8.69 5.42 o 7 7 2 324.06 310.76 34.67 o 9 7 2 60.07 84.88 11.15 o 11 7 2 8.22 25.90 9.50 o -10 8 2 22.87 31.77 8.69 o -8 8 2 68.63 52.91 8.45 o -6 8 2 126.73 111.33 7.56 o -4 8 2 5.72 2.42 3.57 o -2 8 2 38.23 31.47 4.90 o 0 8 2 732.69 732.21 16.70 o 2 8 2 143.92 133.33 6.98 o 4 8 2 27.81 23.85 6.14 o 6 8 2 67.29 55.76 8.51 o 8 8 2 50.12 63.06 17.44 o -7 9 2 92.94 111.48 15.87 o -5 9 2 10.08 11.27 5.82 o -3 9 2 1.73 -6.38 4.26 o -1 9 2 3.54 7.72 4.38 o 1 9 2 12.06 10.35 4.57 o 3 9 2 1.82 1.32 5.87 o 5 9 2 11.17 19.00 13.96 o 7 9 2 8.59 -8.14 6.14 o -4 10 2 28.92 22.62 6.80 o -2 10 2 11.01 8.16 5.92 o 0 10 2 21.22 21.38 6.11 o 2 10 2 23.03 26.25 8.04 o 4 10 2 1.36 -4.53 6.03 o -15 1 3 924.83 915.89 42.32 o -13 1 3 0.09 -5.04 3.95 o -11 1 3 9.57 7.79 4.06 o -9 1 3 2092.77 2149.96 40.08 o -7 1 3 4261.38 4683.42 79.01 o -5 1 3 13589.46 13597.03 1065.20 o -3 1 3 3574.11 3545.70 92.09 o -1 1 3 1737.55 1725.25 29.88 o 1 1 3 16952.30 13966.21 404.11 o 3 1 3 4774.18 4986.99 99.50 o 5 1 3 2369.12 2317.09 61.88 o 7 1 3 37.97 17.64 2.12 o 9 1 3 94.23 63.23 5.23 o 11 1 3 218.30 202.57 14.02 o 13 1 3 167.07 161.98 11.70 o -14 2 3 420.14 411.90 18.12 o -12 2 3 151.75 143.48 8.75 o -10 2 3 223.63 185.35 8.37 o -8 2 3 64.24 83.51 4.98 o -6 2 3 2566.20 2895.24 50.16 o -4 2 3 178.87 172.22 5.57 o -2 2 3 16621.09 15164.42 165.03 o 0 2 3 3020.33 3077.28 37.95 o 2 2 3 66.48 84.44 13.54 o 4 2 3 679.01 793.68 19.77 o 6 2 3 378.71 376.67 8.86 o 8 2 3 82.17 90.09 6.51 o 10 2 3 9.83 14.95 13.36 o 12 2 3 66.23 65.99 16.79 o 14 2 3 0.00 -3.29 6.36 o -15 3 3 387.26 396.52 27.58 o -13 3 3 116.46 111.08 10.17 o -11 3 3 59.40 71.36 6.58 o -9 3 3 756.15 784.90 21.06 o -7 3 3 441.94 464.92 16.01 o -5 3 3 5708.62 5802.86 96.08 o -3 3 3 405.72 475.38 10.73 o -1 3 3 446.33 446.76 6.99 o 1 3 3 2.39 3.08 1.15 o 3 3 3 839.99 791.03 21.56 o 5 3 3 5190.24 5311.07 103.41 o 7 3 3 113.96 103.54 7.05 o 9 3 3 133.26 121.30 10.24 o 11 3 3 133.55 150.91 14.90 o 13 3 3 625.05 769.80 27.37 o -14 4 3 24.85 28.36 8.03 o -12 4 3 9.30 18.35 5.96 o -10 4 3 42.08 39.39 5.12 o -8 4 3 21.71 14.15 3.76 o -6 4 3 348.32 356.75 10.15 o -4 4 3 6982.56 7482.73 106.34 o -2 4 3 2.18 12.02 2.04 o 0 4 3 451.52 545.04 9.99 o 2 4 3 82.43 74.06 3.33 o 4 4 3 33.31 44.32 10.46 o 6 4 3 235.68 257.55 20.37 o 8 4 3 1328.05 1355.48 49.10 o 10 4 3 190.99 230.64 13.01 o 12 4 3 29.84 14.84 9.78 o -13 5 3 30.97 13.97 6.79 o -11 5 3 53.48 55.74 7.93 o -9 5 3 180.37 176.89 8.28 o -7 5 3 193.62 205.19 14.27 o -5 5 3 3094.55 3208.55 49.23 o -3 5 3 2907.29 2968.15 45.22 o -1 5 3 12.74 11.11 2.45 o 1 5 3 76.94 65.02 3.20 o 3 5 3 1720.48 1785.78 55.73 o 5 5 3 2321.35 2185.39 74.65 o 7 5 3 128.58 122.87 9.57 o 9 5 3 137.75 130.77 10.96 o 11 5 3 84.46 93.06 11.31 o -12 6 3 0.14 2.36 6.17 o -10 6 3 65.65 71.73 9.74 o -8 6 3 74.72 76.93 6.56 o -6 6 3 107.47 96.55 6.18 o -4 6 3 254.72 264.30 9.38 o -2 6 3 45.19 53.54 4.38 o 0 6 3 116.76 129.41 5.70 o 2 6 3 75.66 77.41 4.87 o 4 6 3 86.62 90.48 7.89 o 6 6 3 40.91 61.04 8.34 o 8 6 3 21.03 21.02 6.89 o 10 6 3 127.81 176.15 33.27 o -11 7 3 51.92 46.10 8.87 o -9 7 3 5.26 4.84 5.99 o -7 7 3 170.06 174.60 8.81 o -5 7 3 13.53 7.07 3.65 o -3 7 3 62.60 50.44 4.82 o -1 7 3 81.47 72.30 5.30 o 1 7 3 563.76 529.95 12.93 o 3 7 3 603.82 579.84 19.90 o 5 7 3 657.50 678.91 25.57 o 7 7 3 482.22 542.90 24.29 o 9 7 3 28.89 24.02 10.96 o -10 8 3 10.52 21.17 13.02 o -8 8 3 21.06 20.26 10.54 o -6 8 3 27.88 21.32 5.76 o -4 8 3 143.09 149.94 9.06 o -2 8 3 6.09 -4.06 4.51 o 0 8 3 324.08 340.75 13.58 o 2 8 3 0.25 -3.70 3.39 o 4 8 3 0.05 -1.80 5.42 o 6 8 3 0.41 -3.22 5.43 o 8 8 3 5.32 2.92 6.95 o -7 9 3 136.14 115.71 12.16 o -5 9 3 4.42 -3.81 4.47 o -3 9 3 175.78 173.58 10.12 o -1 9 3 415.42 425.16 15.11 o 1 9 3 41.02 49.40 6.78 o 3 9 3 2.87 1.51 5.97 o 5 9 3 17.64 18.71 7.47 o 7 9 3 46.86 45.75 9.66 o -4 10 3 3.83 -5.45 6.61 o -2 10 3 1.89 -1.36 5.47 o 0 10 3 3.53 16.26 6.26 o 2 10 3 62.82 61.92 9.81 o -16 0 4 181.75 170.95 18.74 o -14 0 4 615.32 647.34 23.16 o -12 0 4 3.06 -6.31 4.21 o -10 0 4 2472.74 2531.93 81.86 o -8 0 4 1497.73 1395.80 47.95 o -6 0 4 2924.53 2934.19 89.21 o -4 0 4 389.80 391.51 16.23 o 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