#------------------------------------------------------------------------------ #$Date: 2011-02-15 17:23:33 +0200 (Tue, 15 Feb 2011) $ #$Revision: 11387 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2228634.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228634_Fobs loop_ _publ_author_name 'Yan, Zhou' _publ_section_title ; 2-(Methylsulfinyl)benzamide ; _journal_coeditor_code ZS2076 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3311 _journal_volume 66 _journal_year 2010 _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 104.856 _cell_angle_gamma 90.000 _cell_length_a 11.8497 _cell_length_b 5.0376 _cell_length_c 14.8598 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.8302 _[local]_cod_data_source_file zs2076Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 101015_YH1 in P21/c ' _shelx_refln_list_code 4 _shelx_f_calc_maximum 119.63 _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 7671.61 7751.81 31.88 o 3 0 0 270.69 215.32 8.29 o 4 0 0 131.21 115.07 3.34 o 5 0 0 0.81 0.52 0.58 o 6 0 0 739.94 818.91 10.97 o 7 0 0 0.30 0.60 0.79 o 8 0 0 242.42 226.10 9.47 o 9 0 0 54.98 54.84 2.96 o 10 0 0 187.11 185.39 6.41 o 11 0 0 4.88 5.39 1.23 o 12 0 0 193.28 214.54 12.15 o 13 0 0 3.77 2.78 2.30 o 1 1 0 21.47 19.07 1.63 o 2 1 0 7821.32 7782.75 41.76 o 3 1 0 1501.75 1501.76 15.54 o 4 1 0 0.12 1.12 0.37 o 5 1 0 2.56 2.49 0.53 o 6 1 0 44.56 31.94 4.03 o 7 1 0 331.42 347.15 3.71 o 8 1 0 15.20 14.85 0.69 o 9 1 0 19.18 20.83 0.98 o 10 1 0 9.57 9.35 0.62 o 11 1 0 13.04 10.02 0.80 o 12 1 0 122.58 134.38 7.13 o 13 1 0 45.66 55.62 4.45 o 0 2 0 225.00 209.65 6.15 o 1 2 0 18.33 26.24 2.44 o 2 2 0 8047.41 8168.98 49.80 o 3 2 0 60.23 43.87 2.67 o 4 2 0 3084.70 3369.91 46.10 o 5 2 0 4.99 5.75 1.04 o 6 2 0 245.28 232.17 4.24 o 7 2 0 20.38 19.44 1.52 o 8 2 0 65.65 64.29 3.26 o 9 2 0 21.66 23.63 2.26 o 10 2 0 280.77 274.01 8.00 o 11 2 0 1.37 4.18 2.13 o 12 2 0 117.92 119.25 10.07 o 13 2 0 26.87 22.20 4.79 o 1 3 0 934.30 883.71 10.94 o 2 3 0 2.51 0.19 0.55 o 3 3 0 107.04 102.56 6.47 o 4 3 0 1427.10 1343.96 35.03 o 5 3 0 7.99 4.45 0.79 o 6 3 0 491.40 497.40 8.23 o 7 3 0 5.51 4.71 1.06 o 8 3 0 302.33 296.82 5.66 o 9 3 0 29.07 37.18 5.50 o 10 3 0 95.85 76.58 7.98 o 11 3 0 79.75 93.13 9.33 o 0 4 0 846.96 843.82 17.74 o 1 4 0 3.02 2.84 0.92 o 2 4 0 37.88 44.44 2.83 o 3 4 0 34.01 30.45 1.88 o 4 4 0 3.07 1.94 0.64 o 5 4 0 41.22 40.26 2.49 o 6 4 0 1.63 2.17 0.47 o 7 4 0 1.22 0.30 1.95 o 8 4 0 42.00 36.22 5.76 o 9 4 0 15.82 15.27 4.18 o 10 4 0 0.04 -3.21 3.21 o 1 5 0 272.66 280.63 8.06 o 2 5 0 345.24 355.72 7.50 o 3 5 0 11.65 10.41 1.30 o 4 5 0 226.35 242.44 8.18 o 5 5 0 0.41 1.36 1.02 o 6 5 0 191.01 202.89 13.09 o 7 5 0 7.93 12.97 3.81 o 0 6 0 95.40 96.01 8.90 o 1 6 0 32.86 35.19 3.57 o 2 6 0 27.83 27.07 3.20 o -13 1 1 97.89 104.80 6.56 o -12 1 1 89.85 82.78 7.87 o -11 1 1 302.11 302.08 3.97 o -10 1 1 3.30 2.17 0.88 o -9 1 1 243.70 230.77 4.29 o -8 1 1 53.55 51.02 2.60 o -7 1 1 5.76 8.30 0.69 o -6 1 1 17.71 9.43 1.28 o -5 1 1 352.43 384.67 6.82 o -4 1 1 133.86 174.16 1.76 o -3 1 1 467.06 500.93 6.15 o -2 1 1 0.65 4.71 0.63 o -1 1 1 6458.82 6753.43 29.59 o 0 1 1 137.90 141.97 2.54 o 1 1 1 14310.63 14355.22 53.94 o 2 1 1 1379.60 1334.65 7.76 o 3 1 1 6523.05 6482.30 131.59 o 4 1 1 805.97 806.23 14.77 o 5 1 1 289.39 346.06 6.47 o 6 1 1 586.08 589.47 9.56 o 7 1 1 114.15 104.15 3.66 o 8 1 1 41.24 38.21 1.35 o 9 1 1 253.60 241.29 2.85 o 10 1 1 19.23 15.05 1.05 o 11 1 1 283.04 277.69 9.02 o 12 1 1 9.44 6.87 1.76 o 13 1 1 117.91 114.19 6.32 o -13 2 1 28.85 28.18 5.35 o -12 2 1 59.25 63.49 7.42 o -11 2 1 4.71 3.77 1.99 o -10 2 1 18.94 25.77 2.81 o -9 2 1 110.93 114.87 4.63 o -8 2 1 23.59 18.23 1.46 o -7 2 1 185.89 183.76 3.88 o -6 2 1 3.37 1.53 0.51 o -5 2 1 108.94 93.36 1.89 o -4 2 1 53.64 43.68 2.29 o -3 2 1 229.38 203.33 4.91 o -2 2 1 149.28 153.81 2.82 o -1 2 1 112.20 104.10 2.91 o 0 2 1 257.36 228.41 6.27 o 1 2 1 29.22 25.76 1.71 o 2 2 1 563.20 571.96 8.78 o 3 2 1 1642.69 1664.61 16.46 o 4 2 1 261.31 253.08 2.90 o 5 2 1 1820.18 1810.53 25.15 o 6 2 1 84.50 95.20 2.92 o 7 2 1 115.66 120.17 3.90 o 8 2 1 209.11 221.13 6.42 o 9 2 1 87.79 80.59 4.33 o 10 2 1 41.68 38.81 3.94 o 11 2 1 94.37 82.60 8.21 o 12 2 1 6.74 7.63 3.14 o -12 3 1 23.92 24.19 4.94 o -11 3 1 18.97 19.08 4.52 o -10 3 1 0.67 -2.26 2.26 o -9 3 1 8.04 5.31 1.37 o -8 3 1 0.04 0.39 1.64 o -7 3 1 100.15 98.10 9.71 o -6 3 1 0.94 0.85 0.47 o -5 3 1 0.94 0.83 0.60 o -4 3 1 27.48 23.30 1.12 o -3 3 1 576.34 598.23 7.45 o -2 3 1 86.25 89.53 3.21 o -1 3 1 360.02 377.72 12.34 o 0 3 1 0.45 -0.03 0.60 o 1 3 1 567.26 562.70 13.20 o 2 3 1 28.03 29.08 3.28 o 3 3 1 592.12 633.19 16.07 o 4 3 1 273.42 262.25 7.84 o 5 3 1 202.98 192.62 3.36 o 6 3 1 2.61 3.57 2.07 o 7 3 1 6.01 2.56 0.71 o 8 3 1 23.70 13.01 2.24 o 9 3 1 161.67 148.35 10.79 o 10 3 1 5.09 7.06 3.34 o 11 3 1 19.26 12.29 3.67 o -10 4 1 150.46 157.26 12.25 o -9 4 1 75.56 74.13 8.26 o -8 4 1 0.08 -1.56 2.16 o -7 4 1 204.00 201.67 4.71 o -6 4 1 17.28 17.40 3.06 o -5 4 1 202.86 215.14 6.65 o -4 4 1 0.01 -0.08 0.48 o -3 4 1 208.93 203.84 4.60 o -2 4 1 60.53 54.77 2.57 o -1 4 1 99.57 95.15 8.38 o 0 4 1 576.07 567.27 13.09 o 1 4 1 131.80 127.19 6.58 o 2 4 1 385.74 379.65 10.27 o 3 4 1 375.09 344.86 17.03 o 4 4 1 0.09 1.10 0.84 o 5 4 1 415.16 419.64 6.86 o 6 4 1 49.19 34.23 1.62 o 7 4 1 771.11 741.75 23.76 o 8 4 1 51.87 56.12 6.98 o 9 4 1 93.82 81.34 8.76 o 10 4 1 69.95 87.56 9.49 o -7 5 1 4.06 5.23 2.67 o -6 5 1 0.54 -2.77 2.77 o -5 5 1 9.70 5.02 1.22 o -4 5 1 11.40 13.40 2.09 o -3 5 1 43.00 44.32 3.18 o -2 5 1 0.43 0.41 0.78 o -1 5 1 4.16 3.56 0.95 o 0 5 1 28.40 28.40 5.47 o 1 5 1 0.18 0.05 1.08 o 2 5 1 1.85 0.79 2.07 o 3 5 1 3.99 3.92 1.41 o 4 5 1 165.45 160.10 4.72 o 5 5 1 0.12 -0.60 0.80 o 6 5 1 24.83 15.77 3.84 o 7 5 1 10.05 8.63 2.99 o -2 6 1 37.30 36.96 4.35 o -1 6 1 7.97 9.37 2.70 o 0 6 1 14.71 12.42 2.09 o 1 6 1 0.08 -1.19 1.27 o -14 0 2 59.93 71.79 6.99 o -13 0 2 229.02 220.14 11.66 o -12 0 2 262.23 281.36 9.04 o -11 0 2 1195.34 1197.10 13.62 o -10 0 2 890.76 879.35 11.18 o -9 0 2 123.14 122.66 3.96 o -8 0 2 169.10 162.22 4.20 o -7 0 2 894.92 898.76 11.31 o -6 0 2 454.45 477.62 6.33 o -5 0 2 22.36 13.12 0.99 o -4 0 2 1293.13 1209.85 10.21 o -3 0 2 3773.28 3767.95 23.42 o -2 0 2 656.26 763.73 9.55 o -1 0 2 1894.54 1818.55 14.78 o 0 0 2 73.70 75.27 1.89 o 1 0 2 2734.12 2468.00 16.63 o 2 0 2 1471.97 1436.20 9.29 o 3 0 2 1149.75 1189.96 9.93 o 4 0 2 690.09 659.29 7.03 o 5 0 2 2461.79 2474.92 44.10 o 6 0 2 128.03 129.80 8.08 o 7 0 2 2329.49 2376.23 19.39 o 8 0 2 163.99 156.39 4.49 o 9 0 2 269.71 265.96 7.36 o 10 0 2 484.16 485.78 17.89 o 11 0 2 48.55 55.30 6.48 o 12 0 2 220.69 221.69 13.23 o 13 0 2 162.60 162.19 11.85 o -13 1 2 44.14 45.54 4.21 o -12 1 2 6.44 5.68 2.44 o -11 1 2 41.11 39.39 2.09 o -10 1 2 0.37 -0.44 0.44 o -9 1 2 475.57 461.88 6.54 o -8 1 2 57.15 58.77 1.93 o -7 1 2 7.88 8.13 0.69 o -6 1 2 280.65 293.32 3.88 o -5 1 2 51.20 49.68 1.26 o -4 1 2 386.34 398.69 3.21 o -3 1 2 1476.67 1499.19 32.58 o -2 1 2 2068.05 2056.36 19.13 o -1 1 2 496.93 534.65 6.09 o 0 1 2 136.94 113.63 2.12 o 1 1 2 6007.62 6215.36 17.51 o 2 1 2 1095.40 1117.26 6.50 o 3 1 2 745.63 782.48 4.66 o 4 1 2 1640.66 1731.96 9.04 o 5 1 2 633.27 670.84 9.24 o 6 1 2 209.79 211.54 4.61 o 7 1 2 227.09 229.81 3.47 o 8 1 2 0.31 0.22 0.20 o 9 1 2 77.68 77.35 1.79 o 10 1 2 92.90 89.30 7.06 o 11 1 2 153.28 157.97 7.10 o 12 1 2 0.04 -0.41 1.29 o 13 1 2 6.42 2.06 2.54 o -13 2 2 174.04 179.53 12.82 o -12 2 2 168.45 177.06 12.14 o -11 2 2 15.27 12.74 3.49 o -10 2 2 70.48 71.39 7.06 o -9 2 2 94.19 101.55 7.98 o -8 2 2 83.40 72.49 5.80 o -7 2 2 19.06 16.73 2.01 o -6 2 2 1.64 0.73 0.60 o -5 2 2 872.25 836.69 10.51 o -4 2 2 601.41 601.47 9.75 o -3 2 2 110.51 152.08 5.31 o -2 2 2 189.50 169.87 4.02 o -1 2 2 1140.62 1079.19 17.90 o 0 2 2 435.53 395.65 7.34 o 1 2 2 305.38 304.71 5.92 o 2 2 2 288.84 255.79 4.44 o 3 2 2 3279.60 3228.04 31.10 o 4 2 2 81.29 80.54 2.25 o 5 2 2 599.36 621.52 9.49 o 6 2 2 8.79 9.15 1.01 o 7 2 2 134.80 117.40 4.09 o 8 2 2 239.58 236.01 6.37 o 9 2 2 13.31 15.98 3.31 o 10 2 2 114.21 107.10 4.59 o 11 2 2 0.00 1.92 1.28 o 12 2 2 39.96 41.53 5.89 o -12 3 2 24.56 26.46 5.27 o -11 3 2 154.11 180.62 12.59 o -10 3 2 1.80 3.65 1.91 o -9 3 2 56.89 68.02 4.45 o -8 3 2 171.09 186.16 7.07 o -7 3 2 115.17 93.97 6.72 o -6 3 2 388.84 380.15 7.13 o -5 3 2 82.93 82.71 3.59 o -4 3 2 64.82 59.70 3.77 o -3 3 2 11.84 13.19 0.93 o -2 3 2 144.34 134.07 3.31 o -1 3 2 1.75 -0.07 0.47 o 0 3 2 13.32 11.53 1.78 o 1 3 2 1446.54 1434.85 15.30 o 2 3 2 418.72 401.21 8.65 o 3 3 2 32.32 30.32 2.08 o 4 3 2 175.87 162.79 4.18 o 5 3 2 86.92 74.00 2.07 o 6 3 2 656.83 641.91 13.59 o 7 3 2 92.28 79.51 3.96 o 8 3 2 382.80 394.20 9.18 o 9 3 2 366.52 363.82 16.89 o 10 3 2 0.66 -0.01 2.03 o 11 3 2 53.63 61.05 9.09 o -10 4 2 14.70 10.56 3.72 o -9 4 2 0.01 1.09 1.87 o -8 4 2 10.09 9.03 2.85 o -7 4 2 11.61 9.62 1.31 o -6 4 2 7.82 7.26 1.34 o -5 4 2 17.48 15.93 1.97 o -4 4 2 0.22 -0.58 0.84 o -3 4 2 132.21 134.56 4.27 o -2 4 2 64.99 62.97 2.72 o -1 4 2 69.92 73.49 3.12 o 0 4 2 0.28 -0.06 0.85 o 1 4 2 12.32 11.09 1.53 o 2 4 2 0.24 -0.11 1.24 o 3 4 2 63.68 59.50 7.52 o 4 4 2 11.64 11.09 1.63 o 5 4 2 23.98 21.36 1.50 o 6 4 2 2.31 0.71 1.17 o 7 4 2 9.10 12.42 3.55 o 8 4 2 11.18 9.29 3.43 o 9 4 2 10.40 13.06 3.71 o -8 5 2 109.22 124.38 10.88 o -7 5 2 22.25 23.93 4.91 o -6 5 2 107.39 116.14 9.80 o -5 5 2 5.29 4.12 1.23 o -4 5 2 144.42 154.24 6.75 o -3 5 2 115.49 130.29 4.12 o -2 5 2 32.35 31.29 3.01 o -1 5 2 109.94 110.09 4.31 o 0 5 2 9.00 7.85 1.28 o 1 5 2 0.42 0.65 0.81 o 2 5 2 7.86 5.62 1.47 o 3 5 2 54.34 60.01 9.36 o 4 5 2 96.47 100.25 3.90 o 5 5 2 7.34 12.04 3.61 o 6 5 2 209.55 233.86 14.04 o 7 5 2 64.13 70.13 8.20 o -1 6 2 40.89 30.33 3.46 o 0 6 2 1.53 -1.14 1.14 o -14 1 3 19.78 19.74 2.90 o -13 1 3 163.85 182.90 8.10 o -12 1 3 79.69 77.61 7.46 o -11 1 3 483.37 485.82 7.85 o -10 1 3 75.24 69.82 2.94 o -9 1 3 630.21 603.30 8.23 o -8 1 3 63.74 57.97 2.65 o -7 1 3 156.73 160.35 4.70 o -6 1 3 1027.37 980.64 6.91 o -5 1 3 109.04 107.91 2.13 o -4 1 3 2539.74 2476.23 11.20 o -3 1 3 1657.79 1605.35 11.62 o -2 1 3 1193.67 1229.35 8.77 o -1 1 3 1984.68 1941.68 13.73 o 0 1 3 248.42 269.00 4.33 o 1 1 3 145.22 176.66 2.75 o 2 1 3 30.66 32.85 1.21 o 3 1 3 236.30 280.72 3.22 o 4 1 3 205.01 208.14 3.49 o 5 1 3 67.44 82.98 2.50 o 6 1 3 681.72 657.38 11.52 o 7 1 3 221.06 215.96 4.19 o 8 1 3 871.82 869.80 8.52 o 9 1 3 315.98 308.75 5.11 o 10 1 3 125.45 132.86 3.33 o 11 1 3 119.32 126.00 6.49 o 12 1 3 33.28 23.65 2.98 o -13 2 3 11.70 9.75 3.36 o -12 2 3 27.99 26.00 4.93 o -11 2 3 2.52 -2.30 2.30 o -10 2 3 93.52 90.76 7.92 o -9 2 3 22.40 22.82 3.92 o -8 2 3 400.87 369.41 14.35 o -7 2 3 179.43 168.73 2.87 o -6 2 3 241.17 246.23 4.87 o -5 2 3 849.93 881.55 25.95 o -4 2 3 346.18 325.55 5.76 o -3 2 3 466.76 488.52 10.45 o -2 2 3 396.21 383.97 5.47 o -1 2 3 94.00 96.50 7.36 o 0 2 3 11.94 7.02 0.68 o 1 2 3 6.28 2.70 0.73 o 2 2 3 217.67 195.69 4.09 o 3 2 3 1.13 1.46 0.50 o 4 2 3 13.96 13.66 0.98 o 5 2 3 165.82 166.56 4.39 o 6 2 3 3.21 3.77 1.06 o 7 2 3 95.58 96.43 3.42 o 8 2 3 23.94 21.01 1.99 o 9 2 3 5.61 8.43 1.35 o 10 2 3 313.17 285.04 13.76 o 11 2 3 0.03 -1.75 1.75 o 12 2 3 128.07 131.83 10.10 o -12 3 3 6.36 8.74 3.74 o -11 3 3 43.39 42.89 6.46 o -10 3 3 1.18 1.46 1.53 o -9 3 3 41.03 33.48 3.04 o -8 3 3 0.65 -0.03 0.31 o -7 3 3 106.49 93.85 3.63 o -6 3 3 57.45 51.80 2.95 o -5 3 3 109.23 103.68 4.98 o -4 3 3 288.61 297.44 7.36 o -3 3 3 345.09 352.41 8.12 o -2 3 3 234.35 229.44 4.96 o -1 3 3 10.52 10.99 1.29 o 0 3 3 42.84 40.01 2.06 o 1 3 3 36.85 36.17 1.81 o 2 3 3 27.22 25.02 1.57 o 3 3 3 0.38 0.50 0.50 o 4 3 3 144.27 148.12 4.14 o 5 3 3 116.96 117.34 4.95 o 6 3 3 400.02 396.43 15.51 o 7 3 3 16.31 15.64 2.51 o 8 3 3 13.18 13.78 1.66 o 9 3 3 2.86 0.98 1.66 o 10 3 3 19.60 21.72 3.99 o 11 3 3 38.99 27.47 5.30 o -10 4 3 192.52 210.15 14.21 o -9 4 3 15.77 19.05 4.10 o -8 4 3 133.10 133.84 10.42 o -7 4 3 315.83 344.25 8.15 o -6 4 3 7.92 5.65 1.26 o -5 4 3 464.72 465.25 10.47 o -4 4 3 0.66 -0.04 0.98 o -3 4 3 221.64 219.86 7.38 o -2 4 3 254.53 256.42 5.99 o -1 4 3 66.72 60.80 2.89 o 0 4 3 436.51 430.92 9.71 o 1 4 3 75.44 69.22 4.20 o 2 4 3 3.08 1.36 0.67 o 3 4 3 59.97 55.16 3.04 o 4 4 3 40.89 49.06 2.82 o 5 4 3 13.72 18.19 1.69 o 6 4 3 2.41 0.23 0.69 o 7 4 3 112.93 127.12 7.21 o 8 4 3 226.82 226.80 9.97 o 9 4 3 82.41 83.57 6.34 o -8 5 3 4.51 2.58 2.52 o -7 5 3 109.67 114.14 10.09 o -6 5 3 29.69 30.58 3.35 o -5 5 3 0.51 0.04 0.98 o -4 5 3 5.59 3.13 2.12 o -3 5 3 16.86 18.18 2.62 o -2 5 3 10.16 8.27 1.17 o -1 5 3 7.22 7.55 1.20 o 0 5 3 27.01 25.68 2.24 o 1 5 3 0.66 0.59 1.40 o 2 5 3 0.93 -0.12 0.98 o 3 5 3 15.79 15.17 2.05 o 4 5 3 0.22 1.42 1.61 o 5 5 3 1.49 1.99 1.67 o 6 5 3 13.77 16.22 2.91 o -14 0 4 0.02 -0.57 1.84 o -13 0 4 15.27 13.63 2.09 o -12 0 4 804.10 850.96 19.59 o -11 0 4 183.59 194.94 6.74 o -10 0 4 781.43 776.14 10.13 o -9 0 4 144.04 151.49 4.21 o -8 0 4 22.92 20.92 2.70 o -7 0 4 544.68 523.89 12.77 o -6 0 4 877.45 997.64 30.25 o -5 0 4 3835.23 3891.17 22.44 o -4 0 4 734.46 807.38 9.78 o -3 0 4 3696.30 3577.00 20.74 o -2 0 4 1119.01 1038.64 8.40 o -1 0 4 3724.53 3672.59 97.92 o 0 0 4 4079.11 3652.93 16.03 o 1 0 4 159.95 134.38 9.83 o 2 0 4 1818.97 1756.31 13.75 o 3 0 4 1657.25 1670.22 13.68 o 4 0 4 926.47 1028.81 11.96 o 5 0 4 94.56 92.05 3.73 o 6 0 4 384.14 442.26 10.93 o 7 0 4 499.34 498.23 8.38 o 8 0 4 133.73 133.95 9.31 o 9 0 4 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