#------------------------------------------------------------------------------ #$Date: 2009-10-12 18:56:40 +0300 (Mon, 12 Oct 2009) $ #$Revision: 830 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2223194.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_2223194_Fobs loop_ _publ_author_name 'Akhtar, Tashfeen' 'Khawar Rauf, M.' 'Hameed, Shahid' 'Lu, Xiaoming' _publ_section_title ; 5-[1-(3,4-Dichlorophenoxy)ethyl]-1,3,4-oxadiazole-2(3H)-thione hemihydrate ; _journal_coeditor_code SU2129 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2075 _journal_page_last o2076 _journal_volume 65 _journal_year 2009 _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 92.913 _cell_angle_gamma 90.000 _cell_length_a 11.8725 _cell_length_b 7.8932 _cell_length_c 26.6092 _exptl_crystal_F_000 1224.00 _reflns_d_resolution_high 0.7500 _[local]_cod_data_source_file su2129Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051220B_0m in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 321.59 _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 2591.10 2678.33 36.75 o 4 0 0 15294.86 15444.20 172.19 o 6 0 0 472.62 404.68 8.41 o 8 0 0 895.59 817.57 14.29 o 10 0 0 5151.21 4891.39 68.21 o 12 0 0 210.73 214.74 11.32 o 14 0 0 38.48 39.85 14.61 o 1 1 0 124.93 91.21 4.72 o 3 1 0 302.50 390.78 5.40 o 5 1 0 483.43 448.44 5.87 o 7 1 0 3468.70 3500.41 30.35 o 9 1 0 165.53 179.56 5.62 o 11 1 0 256.69 277.47 7.57 o 13 1 0 335.11 368.58 14.35 o 15 1 0 16.50 3.26 13.88 o 0 2 0 15259.36 15281.92 241.98 o 2 2 0 76429.57 71086.50 722.33 o 4 2 0 7281.85 7333.12 66.99 o 6 2 0 8250.70 8319.92 66.27 o 8 2 0 220.90 221.84 5.12 o 10 2 0 644.85 637.34 10.51 o 12 2 0 109.84 116.64 7.66 o 14 2 0 113.16 131.39 10.82 o 1 3 0 17.71 7.41 2.40 o 3 3 0 2603.65 2790.39 30.54 o 5 3 0 8.65 3.45 1.79 o 7 3 0 970.80 1088.05 12.57 o 9 3 0 17.49 13.57 4.01 o 11 3 0 0.69 -1.50 5.20 o 13 3 0 10.88 13.41 7.79 o 15 3 0 0.75 -0.44 11.15 o 0 4 0 417.96 422.90 16.92 o 2 4 0 6810.34 6532.11 67.91 o 4 4 0 8444.17 8362.87 131.22 o 6 4 0 1019.94 984.09 13.54 o 8 4 0 1.33 -0.05 3.57 o 10 4 0 40.09 41.59 5.26 o 12 4 0 729.96 756.81 15.47 o 14 4 0 12.72 6.63 9.98 o 1 5 0 2646.62 2650.50 34.23 o 3 5 0 2748.85 2817.42 42.10 o 5 5 0 954.12 894.77 15.55 o 7 5 0 2515.49 2486.50 40.86 o 9 5 0 408.39 365.16 10.33 o 11 5 0 1159.78 1184.67 21.75 o 13 5 0 113.97 92.66 13.27 o 0 6 0 5597.98 5223.34 90.04 o 2 6 0 281.14 309.79 8.40 o 4 6 0 474.80 471.75 12.05 o 6 6 0 7801.55 7797.97 110.55 o 8 6 0 712.77 774.89 21.80 o 10 6 0 550.41 561.80 33.46 o 12 6 0 29.16 27.28 16.15 o 1 7 0 47.74 42.84 6.78 o 3 7 0 18.53 20.76 6.60 o 5 7 0 1078.41 1121.35 23.45 o 7 7 0 10.39 11.85 8.73 o 9 7 0 182.42 207.85 16.77 o 11 7 0 212.58 161.76 26.87 o 0 8 0 57.41 45.74 11.58 o 2 8 0 1048.32 1052.14 24.23 o 4 8 0 0.02 -4.79 7.49 o 6 8 0 23.82 13.14 9.19 o 8 8 0 214.72 205.75 17.31 o 10 8 0 78.13 78.80 25.24 o 1 9 0 9.85 2.10 10.60 o 3 9 0 619.38 628.21 17.86 o 5 9 0 13.81 15.16 10.77 o 7 9 0 12.98 6.51 23.07 o 2 10 0 115.27 113.05 11.65 o 4 10 0 349.85 391.74 34.29 o -15 1 1 35.67 8.80 15.56 o -13 1 1 1181.80 1199.90 20.18 o -11 1 1 190.65 182.62 6.88 o -9 1 1 750.87 720.71 9.72 o -7 1 1 1405.81 1305.30 16.70 o -5 1 1 20749.71 20777.11 175.32 o -3 1 1 44636.83 42268.12 427.79 o -1 1 1 150.73 132.45 2.38 o 1 1 1 3577.09 3719.71 50.61 o 3 1 1 425.72 475.74 6.50 o 5 1 1 3304.13 3212.48 27.19 o 7 1 1 513.37 496.63 7.24 o 9 1 1 736.29 773.27 11.05 o 11 1 1 1733.99 1718.75 23.27 o 13 1 1 165.16 153.72 9.22 o 15 1 1 18.13 10.46 13.62 o -14 2 1 21.78 27.36 9.41 o -12 2 1 44.18 59.38 6.88 o -10 2 1 4.50 -2.31 4.01 o -8 2 1 0.94 -0.68 3.12 o -6 2 1 16061.78 16064.94 125.47 o -4 2 1 12317.16 12751.00 124.19 o -2 2 1 30558.75 30466.11 307.21 o 0 2 1 6264.50 6321.42 71.85 o 2 2 1 22821.46 23403.40 212.36 o 4 2 1 15378.74 15274.42 137.26 o 6 2 1 3409.52 3361.02 30.65 o 8 2 1 176.89 190.09 4.92 o 10 2 1 985.12 1003.68 14.57 o 12 2 1 1201.42 1218.30 21.14 o 14 2 1 5.84 4.28 8.10 o -15 3 1 24.83 20.07 11.56 o -13 3 1 1393.18 1452.83 24.49 o -11 3 1 1663.29 1636.83 24.30 o -9 3 1 1790.41 1742.02 23.84 o -7 3 1 10700.51 10410.17 89.13 o -5 3 1 169.50 136.00 3.41 o -3 3 1 477.75 465.25 9.27 o -1 3 1 39637.59 39100.71 437.32 o 1 3 1 81.90 94.59 6.46 o 3 3 1 3.24 0.28 1.77 o 5 3 1 159.66 121.32 3.13 o 7 3 1 1901.94 1965.37 19.67 o 9 3 1 2.14 -0.87 3.97 o 11 3 1 2.27 -1.84 5.11 o 13 3 1 107.77 109.77 9.28 o 15 3 1 3.55 6.03 11.05 o -14 4 1 3.64 7.33 9.94 o -12 4 1 22.61 17.54 6.89 o -10 4 1 238.45 185.75 7.34 o -8 4 1 230.65 236.06 8.97 o -6 4 1 185.61 176.66 5.79 o -4 4 1 951.89 1055.78 16.17 o -2 4 1 1113.57 1009.18 13.58 o 0 4 1 8170.24 8053.90 92.88 o 2 4 1 1725.39 1869.64 21.93 o 4 4 1 10468.35 10735.92 124.43 o 6 4 1 2399.03 2362.18 27.10 o 8 4 1 1606.42 1611.27 18.58 o 10 4 1 648.94 649.91 11.46 o 12 4 1 758.84 781.65 17.13 o 14 4 1 40.05 37.87 10.59 o -13 5 1 69.51 76.89 18.50 o -11 5 1 432.56 388.57 12.68 o -9 5 1 16.78 14.37 5.45 o -7 5 1 2506.47 2537.76 45.35 o -5 5 1 2494.61 2398.94 39.14 o -3 5 1 3150.08 3373.25 42.54 o -1 5 1 200.22 204.09 6.71 o 1 5 1 5108.43 4995.77 60.08 o 3 5 1 556.07 528.90 11.01 o 5 5 1 6.17 7.04 4.46 o 7 5 1 1.20 4.00 6.76 o 9 5 1 737.44 775.02 18.03 o 11 5 1 16.28 13.88 7.74 o 13 5 1 7.50 2.84 11.91 o -12 6 1 63.48 75.25 17.40 o -10 6 1 561.15 535.49 29.81 o -8 6 1 473.41 477.74 17.11 o -6 6 1 736.64 728.98 18.05 o -4 6 1 32.83 32.07 5.76 o -2 6 1 1286.24 1278.25 18.06 o 0 6 1 1140.38 1120.46 18.62 o 2 6 1 1339.37 1399.01 19.19 o 4 6 1 373.90 373.64 9.99 o 6 6 1 43.77 32.46 7.57 o 8 6 1 538.77 512.13 24.08 o 10 6 1 396.38 443.35 21.34 o 12 6 1 11.51 7.58 16.06 o -11 7 1 189.48 155.07 27.96 o -9 7 1 170.99 169.17 13.56 o -7 7 1 769.11 730.69 20.63 o -5 7 1 1.89 -4.38 6.84 o -3 7 1 4577.93 4489.45 56.72 o -1 7 1 11.67 10.37 6.09 o 1 7 1 249.26 212.09 10.60 o 3 7 1 380.03 378.95 10.33 o 5 7 1 94.46 100.27 9.39 o 7 7 1 319.39 359.86 25.64 o 9 7 1 274.91 276.18 15.18 o 11 7 1 283.74 266.25 29.31 o -10 8 1 148.18 181.21 29.40 o -8 8 1 5.24 -3.64 13.24 o -6 8 1 16.98 23.69 9.68 o -4 8 1 19.57 14.91 7.69 o -2 8 1 450.24 474.02 14.82 o 0 8 1 3038.93 3046.51 42.47 o 2 8 1 459.55 476.52 14.14 o 4 8 1 605.28 610.01 17.15 o 6 8 1 381.78 369.47 15.41 o 8 8 1 0.01 3.29 12.64 o 10 8 1 303.94 236.67 30.22 o -7 9 1 461.73 549.06 39.44 o -5 9 1 65.07 55.35 10.96 o -3 9 1 27.44 24.34 8.72 o -1 9 1 428.84 475.49 16.46 o 1 9 1 10.87 9.59 18.37 o 3 9 1 11.91 12.91 8.61 o 5 9 1 191.42 175.89 14.25 o 7 9 1 7.42 23.88 22.98 o -4 10 1 59.90 40.08 24.70 o -2 10 1 557.49 548.97 39.08 o 0 10 1 328.04 348.85 31.39 o 2 10 1 264.92 255.60 14.34 o 4 10 1 50.38 64.32 25.87 o -14 0 2 460.64 479.32 24.07 o -12 0 2 87.45 91.52 8.43 o -10 0 2 2410.29 2376.34 44.96 o -8 0 2 11898.48 12064.28 137.81 o -6 0 2 7335.33 8263.34 94.78 o -4 0 2 31679.49 31662.37 351.93 o -2 0 2 103418.84 86780.72 3653.18 o 2 0 2 36.05 7.28 2.81 o 4 0 2 14047.38 13314.75 148.88 o 6 0 2 268.43 294.09 7.10 o 8 0 2 1070.64 1203.57 18.35 o 10 0 2 538.37 547.02 14.70 o 12 0 2 543.51 581.45 50.66 o 14 0 2 92.05 78.26 14.98 o -15 1 2 182.84 195.32 23.52 o -13 1 2 529.75 529.09 13.68 o -11 1 2 0.09 0.36 4.76 o -9 1 2 2258.21 2218.45 21.11 o -7 1 2 3885.33 3724.23 34.82 o -5 1 2 2635.73 2673.82 21.59 o -3 1 2 20896.83 20878.67 173.75 o -1 1 2 14343.90 14871.72 165.03 o 1 1 2 2915.02 2927.30 81.04 o 3 1 2 4610.18 5088.99 58.09 o 5 1 2 6296.90 6206.35 50.49 o 7 1 2 27.03 38.24 3.12 o 9 1 2 2180.71 2166.56 22.35 o 11 1 2 3862.37 3779.40 43.01 o 13 1 2 163.49 181.05 10.92 o 15 1 2 75.79 43.93 14.80 o -14 2 2 390.70 380.36 13.82 o -12 2 2 311.66 294.85 12.59 o -10 2 2 68.20 61.50 5.48 o -8 2 2 283.12 326.52 6.70 o -6 2 2 14721.91 14967.37 117.01 o -4 2 2 5516.45 5579.76 55.66 o -2 2 2 1770.56 1600.68 17.92 o 0 2 2 31196.22 31355.47 350.62 o 2 2 2 36054.40 35106.12 318.69 o 4 2 2 23.78 14.66 3.71 o 6 2 2 835.30 730.19 9.10 o 8 2 2 84.75 88.72 4.26 o 10 2 2 869.37 889.19 13.60 o 12 2 2 0.52 0.00 6.28 o 14 2 2 66.17 59.71 10.57 o -15 3 2 0.58 -0.02 10.99 o -13 3 2 36.35 34.04 8.22 o -11 3 2 195.37 195.53 8.88 o -9 3 2 289.44 286.66 8.75 o -7 3 2 558.16 608.86 14.35 o -5 3 2 131.32 143.75 3.84 o -3 3 2 4744.06 5395.30 63.66 o -1 3 2 243.37 237.65 5.74 o 1 3 2 110.17 79.11 9.32 o 3 3 2 1096.91 1216.89 13.45 o 5 3 2 1928.70 2156.21 30.04 o 7 3 2 916.79 971.29 11.55 o 9 3 2 907.59 887.47 14.39 o 11 3 2 200.42 192.50 8.13 o 13 3 2 102.43 101.01 8.57 o 15 3 2 125.71 130.83 14.90 o -14 4 2 132.00 127.94 11.67 o -12 4 2 202.36 211.85 9.13 o -10 4 2 339.92 371.17 9.57 o -8 4 2 2462.74 2449.72 24.14 o -6 4 2 1535.12 1609.21 30.78 o -4 4 2 3446.45 3297.98 55.25 o -2 4 2 76.29 61.10 4.57 o 0 4 2 12.63 3.17 3.04 o 2 4 2 7190.65 7851.26 90.90 o 4 4 2 12123.25 12667.32 131.53 o 6 4 2 2832.80 2881.50 32.20 o 8 4 2 824.65 865.94 20.43 o 10 4 2 1593.34 1552.16 24.96 o 12 4 2 1.65 1.27 6.46 o 14 4 2 75.78 81.30 11.04 o -13 5 2 313.70 282.46 16.37 o -11 5 2 441.10 393.29 12.79 o -9 5 2 1820.38 1724.91 25.45 o -7 5 2 7271.89 7016.22 85.40 o -5 5 2 76.76 127.01 20.75 o -3 5 2 3881.76 3987.45 43.87 o -1 5 2 1464.15 1461.19 21.21 o 1 5 2 666.21 703.00 12.86 o 3 5 2 6706.29 6728.79 70.90 o 5 5 2 235.66 240.89 9.37 o 7 5 2 2552.00 2441.62 42.67 o 9 5 2 59.19 72.64 6.30 o 11 5 2 307.45 335.95 11.82 o 13 5 2 73.65 86.89 13.55 o -12 6 2 166.14 143.53 19.50 o -10 6 2 18.88 17.17 10.63 o -8 6 2 225.76 238.33 12.72 o -6 6 2 1156.47 1135.22 19.84 o -4 6 2 20.92 14.06 5.35 o -2 6 2 610.73 651.29 11.95 o 0 6 2 0.23 1.06 4.64 o 2 6 2 2.91 6.98 4.96 o 4 6 2 7336.67 7227.68 101.69 o 6 6 2 739.48 749.47 18.54 o 8 6 2 46.65 34.05 9.04 o 10 6 2 2.13 8.43 10.66 o 12 6 2 988.29 1039.20 34.83 o -11 7 2 20.04 14.20 21.35 o -9 7 2 379.27 384.47 30.58 o -7 7 2 727.68 735.59 20.34 o -5 7 2 358.69 294.70 16.63 o -3 7 2 2020.55 2056.33 32.62 o -1 7 2 2045.58 2013.32 29.66 o 1 7 2 92.99 70.33 7.10 o 3 7 2 79.31 88.79 14.53 o 5 7 2 3674.80 3912.13 59.89 o 7 7 2 7.09 5.09 8.64 o 9 7 2 83.30 105.24 12.43 o 11 7 2 3.49 -2.17 23.34 o -10 8 2 39.30 68.49 26.24 o -8 8 2 31.25 23.33 13.55 o -6 8 2 954.27 1034.79 41.22 o -4 8 2 272.61 243.71 17.26 o -2 8 2 41.73 44.74 8.37 o 0 8 2 765.46 800.86 21.03 o 2 8 2 51.75 74.86 6.61 o 4 8 2 233.84 223.90 11.28 o 6 8 2 960.96 936.99 31.80 o 8 8 2 270.99 252.71 18.62 o 10 8 2 498.66 503.74 37.45 o -7 9 2 1.43 3.80 24.61 o -5 9 2 0.07 4.50 10.14 o -3 9 2 150.05 140.89 17.95 o -1 9 2 62.50 65.36 10.20 o 1 9 2 17.47 22.54 7.30 o 3 9 2 74.65 97.16 10.18 o 5 9 2 491.30 511.97 18.39 o 7 9 2 10.01 15.29 22.17 o -4 10 2 483.56 514.68 37.55 o 0 10 2 183.99 168.00 27.68 o 2 10 2 13.11 13.31 10.41 o 4 10 2 18.94 21.53 24.52 o -15 1 3 209.61 204.21 16.86 o -13 1 3 511.66 477.15 12.82 o -11 1 3 71.08 61.00 6.95 o -9 1 3 5464.66 5464.48 45.81 o -7 1 3 85.33 145.85 6.59 o -5 1 3 562.40 469.67 5.63 o -3 1 3 3883.56 4053.32 34.94 o -1 1 3 2461.61 2464.90 25.81 o 1 1 3 20214.27 20018.84 263.71 o 3 1 3 0.87 6.02 3.10 o 5 1 3 7532.32 7472.66 60.38 o 7 1 3 5702.56 6014.69 52.83 o 9 1 3 1838.83 1795.52 19.36 o 11 1 3 171.09 184.02 8.10 o 13 1 3 6.69 9.99 9.59 o 15 1 3 672.47 712.62 26.71 o -14 2 3 461.34 485.78 20.88 o -12 2 3 222.54 216.54 15.59 o -10 2 3 1038.58 992.53 17.09 o -8 2 3 1197.83 1016.13 12.60 o -6 2 3 609.88 692.64 8.76 o -4 2 3 16.51 -1.76 1.76 o -2 2 3 26881.36 27381.79 227.70 o 0 2 3 16193.52 16737.44 169.55 o 2 2 3 34752.65 36508.37 368.26 o 4 2 3 390.05 458.13 6.95 o 6 2 3 428.47 533.82 7.53 o 8 2 3 53.65 66.07 4.08 o 10 2 3 186.18 168.21 10.48 o 12 2 3 595.36 589.98 18.96 o 14 2 3 5.42 -3.13 10.27 o -15 3 3 97.91 80.57 12.30 o -13 3 3 2.57 -3.90 7.85 o -11 3 3 104.12 132.36 8.26 o -9 3 3 117.59 110.11 8.72 o -7 3 3 2654.64 2511.51 24.20 o -5 3 3 1620.70 1417.72 14.81 o -3 3 3 10711.65 11200.16 139.12 o -1 3 3 1934.86 1923.02 21.64 o 1 3 3 901.44 908.75 11.56 o 3 3 3 9656.65 9500.45 75.23 o 5 3 3 15588.41 15879.30 137.92 o 7 3 3 455.83 447.99 9.61 o 9 3 3 2939.31 2790.39 32.35 o 11 3 3 2360.50 2379.24 34.90 o 13 3 3 324.71 317.55 11.11 o 15 3 3 530.91 506.49 21.35 o -14 4 3 526.00 550.57 17.81 o -12 4 3 0.59 0.94 6.57 o -10 4 3 1123.92 1057.43 16.31 o -8 4 3 1943.59 1919.93 19.85 o -6 4 3 202.76 186.57 10.08 o -4 4 3 5196.12 5324.36 85.52 o -2 4 3 1075.33 983.61 11.83 o 0 4 3 121.00 125.21 7.73 o 2 4 3 6557.15 6833.74 71.63 o 4 4 3 9673.40 10450.26 109.15 o 6 4 3 703.73 693.68 16.64 o 8 4 3 827.48 773.03 11.41 o 10 4 3 225.50 230.26 7.33 o 12 4 3 0.80 -2.90 6.56 o 14 4 3 152.28 124.67 13.35 o -13 5 3 12.93 4.43 7.75 o -11 5 3 0.43 -4.50 7.23 o -9 5 3 719.80 698.77 17.97 o -7 5 3 346.02 377.87 11.23 o -5 5 3 662.20 721.93 16.47 o -3 5 3 2034.92 1945.96 29.38 o -1 5 3 3462.18 3548.09 44.14 o 1 5 3 1245.55 1205.25 24.17 o 3 5 3 1848.62 1850.89 22.34 o 5 5 3 0.19 -2.71 5.12 o 7 5 3 2.26 7.23 6.90 o 9 5 3 520.25 529.25 11.57 o 11 5 3 6.66 5.63 7.67 o 13 5 3 57.09 62.81 13.28 o -12 6 3 32.12 28.82 16.41 o -10 6 3 158.74 163.31 14.45 o -8 6 3 0.25 -5.55 8.18 o -6 6 3 59.04 52.86 8.10 o -4 6 3 401.37 426.26 11.74 o -2 6 3 348.15 363.58 10.18 o 0 6 3 942.38 888.47 15.96 o 2 6 3 212.60 241.98 8.37 o 4 6 3 301.73 293.52 10.58 o 6 6 3 385.41 392.27 13.53 o 8 6 3 1238.00 1275.06 41.25 o 10 6 3 21.43 14.05 10.57 o 12 6 3 83.62 101.88 18.56 o -11 7 3 94.49 89.75 24.52 o -9 7 3 160.31 187.52 14.13 o -7 7 3 119.27 101.36 10.42 o -5 7 3 3.52 3.77 8.28 o -3 7 3 743.85 707.11 16.13 o -1 7 3 1152.46 1187.23 18.36 o 1 7 3 6.92 6.91 3.72 o 3 7 3 415.94 406.37 12.30 o 5 7 3 26.74 48.58 9.15 o 7 7 3 48.11 50.78 9.88 o 9 7 3 1745.09 1796.05 73.77 o 11 7 3 72.56 43.06 25.06 o -10 8 3 261.70 269.87 33.75 o -8 8 3 753.01 784.28 27.82 o -6 8 3 84.25 81.24 10.76 o -4 8 3 268.21 292.76 14.55 o -2 8 3 67.75 71.28 8.92 o 0 8 3 11.48 17.48 9.08 o 2 8 3 92.78 108.83 8.02 o 4 8 3 21.14 20.14 8.15 o 6 8 3 6.81 17.63 9.87 o 8 8 3 619.35 642.89 26.19 o 10 8 3 0.29 3.98 25.33 o -7 9 3 285.72 262.73 30.67 o -5 9 3 201.79 199.35 20.99 o -3 9 3 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