#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:44:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181189 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/68/2226894.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_2226894_Fobs loop_ _publ_author_name 'John, Peter' 'Sharif, Shahzad' 'Khan, Islam Ullah' 'Khizar, Saima' 'Tiekink, Edward R. T.' _publ_section_title ; N-(3,4-Dimethylphenyl)benzenesulfonamide ; _journal_coeditor_code HB5533 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1983 _journal_volume 66 _journal_year 2010 _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 132.014 _cell_angle_gamma 90.000 _cell_length_a 24.2129 _cell_length_b 9.2616 _cell_length_c 16.5584 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.7965 _cod_data_source_file hb5533Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 219.32 _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 34820.19 -1.72 1.14 o 4 0 0 15078.89 16358.64 204.85 o 6 0 0 1212.73 1306.87 22.61 o 8 0 0 1389.08 1308.92 31.62 o 10 0 0 3337.22 4360.48 102.16 o 12 0 0 357.06 550.80 28.21 o 14 0 0 2109.20 1923.52 60.29 o 16 0 0 1872.46 1767.10 69.57 o 18 0 0 418.81 311.57 29.46 o 20 0 0 92.96 100.54 22.03 o 22 0 0 45.99 56.62 32.36 o 5 1 0 35087.80 35902.78 352.42 o 7 1 0 3015.34 3532.34 41.15 o 9 1 0 7.73 3.70 5.31 o 11 1 0 3217.67 3427.61 54.09 o 13 1 0 1518.06 1371.28 33.68 o 15 1 0 685.72 570.89 38.39 o 17 1 0 79.58 63.61 12.44 o 19 1 0 223.81 234.78 25.97 o 21 1 0 182.01 144.34 18.18 o 2 2 0 16294.87 16324.15 161.92 o 4 2 0 1281.30 701.05 11.62 o 6 2 0 1798.85 1951.87 23.07 o 8 2 0 1807.14 1444.86 30.10 o 10 2 0 1890.82 1829.86 37.52 o 12 2 0 185.93 170.89 15.25 o 14 2 0 1303.80 1272.84 29.91 o 16 2 0 117.05 126.92 19.79 o 18 2 0 0.52 5.31 10.19 o 20 2 0 7.51 4.69 11.62 o 22 2 0 5.99 11.67 23.19 o 1 3 0 366.22 296.81 6.64 o 3 3 0 14.20 6.87 3.12 o 5 3 0 713.81 872.94 14.76 o 7 3 0 2558.98 1936.67 40.16 o 9 3 0 82.25 124.16 8.83 o 11 3 0 1.30 -2.87 4.88 o 13 3 0 168.26 114.16 13.49 o 15 3 0 453.26 491.12 28.81 o 17 3 0 1.09 -2.23 8.40 o 19 3 0 57.62 49.57 13.58 o 21 3 0 6.02 5.29 19.40 o 0 4 0 2.83 19.23 5.59 o 2 4 0 5781.02 6551.90 70.22 o 4 4 0 247.80 369.99 12.52 o 6 4 0 4.06 7.49 4.36 o 8 4 0 247.19 238.57 13.94 o 10 4 0 3.73 15.53 7.21 o 12 4 0 378.81 216.98 15.79 o 14 4 0 18.28 8.79 12.34 o 16 4 0 80.33 67.11 11.39 o 18 4 0 99.52 96.39 15.71 o 20 4 0 40.79 27.86 25.34 o 1 5 0 13.67 32.84 5.28 o 3 5 0 1111.63 953.80 36.48 o 5 5 0 553.22 422.72 14.68 o 7 5 0 556.89 492.95 26.23 o 9 5 0 479.27 500.70 20.02 o 11 5 0 1374.65 1399.08 35.78 o 13 5 0 24.79 20.28 10.26 o 15 5 0 108.00 113.56 15.66 o 17 5 0 0.28 -2.48 9.42 o 19 5 0 22.00 2.53 14.97 o 0 6 0 1928.30 1906.81 43.43 o 2 6 0 1285.76 1269.45 25.47 o 4 6 0 2336.41 2142.98 44.25 o 6 6 0 1778.40 1868.81 33.87 o 8 6 0 218.63 279.39 17.37 o 10 6 0 22.41 17.45 9.53 o 12 6 0 5.95 -12.74 8.49 o 14 6 0 484.97 564.83 36.99 o 16 6 0 434.72 481.33 27.40 o 18 6 0 189.85 182.68 33.52 o 1 7 0 598.85 640.20 16.38 o 3 7 0 1072.32 1227.78 32.72 o 5 7 0 547.26 605.37 27.74 o 7 7 0 1583.05 1653.75 40.54 o 9 7 0 800.69 802.28 28.19 o 11 7 0 1064.51 1128.82 46.11 o 13 7 0 243.13 217.40 19.33 o 15 7 0 50.60 45.32 13.81 o 17 7 0 14.84 12.24 15.07 o 0 8 0 419.95 496.15 23.25 o 2 8 0 230.14 202.61 10.26 o 4 8 0 15.57 32.48 10.90 o 6 8 0 83.57 78.57 9.80 o 8 8 0 196.04 170.87 16.70 o 10 8 0 1.89 -2.21 10.34 o 12 8 0 10.76 15.16 14.56 o 14 8 0 6.25 30.82 15.41 o 16 8 0 88.24 84.95 20.02 o 1 9 0 126.69 119.45 16.91 o 3 9 0 64.93 58.18 10.64 o 5 9 0 13.55 8.05 8.33 o 7 9 0 3.85 18.42 11.35 o 9 9 0 48.95 32.82 12.85 o 11 9 0 1.37 11.35 12.94 o 13 9 0 1.05 2.51 13.96 o 0 10 0 100.81 107.38 22.19 o 2 10 0 105.70 98.48 15.38 o 4 10 0 25.16 1.16 9.27 o 6 10 0 7.46 -7.89 11.08 o 8 10 0 109.46 94.63 18.14 o 10 10 0 39.51 35.48 16.88 o 1 11 0 0.33 13.48 13.69 o 3 11 0 75.43 52.28 15.84 o 5 11 0 142.93 175.22 28.97 o 7 11 0 40.33 34.73 18.30 o -23 1 1 64.24 20.54 21.16 o -21 1 1 21.05 12.85 11.81 o -19 1 1 2.32 -0.31 9.62 o -17 1 1 0.20 -4.47 8.25 o -15 1 1 300.10 281.50 16.89 o -13 1 1 775.59 968.35 26.30 o -11 1 1 15.22 38.54 7.08 o -9 1 1 8481.32 9020.63 94.54 o -7 1 1 17718.28 17433.46 186.18 o -5 1 1 30612.65 29477.16 309.06 o -3 1 1 1467.79 1412.14 24.32 o 1 1 1 1385.84 817.04 36.40 o 3 1 1 2629.14 1730.73 20.83 o 5 1 1 166.90 128.20 5.72 o 7 1 1 2882.23 3169.21 53.72 o 9 1 1 1500.74 1177.45 32.07 o 11 1 1 1733.60 1818.56 35.09 o 13 1 1 1203.84 1052.06 26.75 o 15 1 1 17.45 16.57 10.50 o 17 1 1 97.71 77.06 13.36 o 19 1 1 1.48 -10.91 11.09 o 21 1 1 5.23 -11.84 14.75 o -22 2 1 23.51 29.96 20.50 o -20 2 1 122.77 104.33 19.69 o -18 2 1 621.35 721.21 27.13 o -16 2 1 227.86 300.71 22.07 o -14 2 1 1335.14 1345.33 29.35 o -12 2 1 1546.11 1422.88 28.75 o -10 2 1 2501.16 1680.72 47.95 o -8 2 1 982.04 873.23 15.15 o -6 2 1 783.21 946.69 13.12 o -4 2 1 32702.61 32060.70 296.18 o -2 2 1 28747.18 30051.45 372.66 o 0 2 1 3075.97 3367.84 32.19 o 2 2 1 1364.52 1468.74 18.60 o 4 2 1 4474.50 4809.53 52.35 o 6 2 1 3492.00 3082.12 37.05 o 8 2 1 2580.30 2178.47 41.92 o 10 2 1 9.77 4.39 6.72 o 12 2 1 1115.83 1027.52 33.83 o 14 2 1 4.46 -6.88 7.97 o 16 2 1 887.36 873.60 68.26 o 18 2 1 139.55 158.33 17.52 o 20 2 1 93.94 107.56 17.04 o -21 3 1 137.40 142.37 38.83 o -19 3 1 276.42 271.36 20.26 o -17 3 1 32.01 37.09 11.43 o -15 3 1 1.97 9.54 6.51 o -13 3 1 1.65 -2.99 5.24 o -11 3 1 4.60 14.70 5.18 o -9 3 1 2005.14 1544.79 27.33 o -7 3 1 8527.54 7459.48 84.27 o -5 3 1 2056.40 2062.37 24.05 o -3 3 1 6271.54 6921.53 72.44 o -1 3 1 730.56 755.68 11.27 o 1 3 1 2475.85 2498.19 26.00 o 3 3 1 2320.55 2554.89 28.92 o 5 3 1 740.03 1086.35 31.68 o 7 3 1 563.91 799.47 21.88 o 9 3 1 1165.48 1207.70 23.65 o 11 3 1 46.89 29.11 8.57 o 13 3 1 2560.13 2375.94 51.19 o 15 3 1 1.21 0.83 8.57 o 17 3 1 15.84 9.18 9.73 o 19 3 1 45.09 70.66 18.68 o -22 4 1 4.28 3.16 32.63 o -20 4 1 177.15 185.46 22.74 o -18 4 1 3.10 2.14 10.48 o -16 4 1 1078.17 1089.07 29.37 o -14 4 1 802.31 675.86 18.95 o -12 4 1 588.83 459.76 17.72 o -10 4 1 307.25 269.66 14.99 o -8 4 1 1440.70 1919.11 38.44 o -6 4 1 1878.36 2593.24 40.19 o -4 4 1 3782.63 4226.03 55.68 o -2 4 1 2888.89 3187.11 37.78 o 0 4 1 6790.38 7263.07 72.76 o 2 4 1 13028.28 15101.54 195.05 o 4 4 1 458.99 537.36 17.87 o 6 4 1 703.44 952.90 24.59 o 8 4 1 76.65 37.60 10.82 o 10 4 1 561.67 397.50 19.83 o 12 4 1 1989.60 2224.27 49.02 o 14 4 1 0.60 -1.66 9.56 o 16 4 1 256.87 286.48 24.56 o 18 4 1 174.95 168.18 18.98 o 20 4 1 50.34 51.25 18.82 o -21 5 1 71.53 66.26 33.44 o -19 5 1 27.32 25.16 15.23 o -17 5 1 133.85 119.77 13.88 o -15 5 1 460.54 424.76 23.72 o -13 5 1 5.24 6.06 10.16 o -11 5 1 664.54 602.33 24.05 o -9 5 1 658.83 707.00 22.44 o -7 5 1 2137.64 2335.81 38.64 o -5 5 1 612.16 640.28 17.73 o -3 5 1 8090.54 8938.59 135.21 o -1 5 1 1641.08 1901.38 32.72 o 1 5 1 210.41 242.71 10.44 o 3 5 1 154.39 135.63 11.52 o 5 5 1 1498.62 1710.07 36.40 o 7 5 1 375.98 486.91 15.79 o 9 5 1 263.68 301.35 17.79 o 11 5 1 105.83 85.10 12.39 o 13 5 1 1932.26 1830.99 51.14 o 15 5 1 80.54 28.54 12.08 o 17 5 1 6.64 -7.43 10.85 o 19 5 1 36.04 27.09 17.27 o -20 6 1 0.32 22.56 21.58 o -18 6 1 20.45 17.79 14.99 o -16 6 1 10.90 22.50 11.85 o -14 6 1 125.93 104.10 14.50 o -12 6 1 0.68 -7.42 8.97 o -10 6 1 11.41 0.64 7.78 o -8 6 1 303.06 268.30 11.63 o -6 6 1 443.47 489.12 21.89 o -4 6 1 168.20 132.78 11.80 o -2 6 1 2488.58 2760.91 40.36 o 0 6 1 2731.07 3112.26 51.46 o 2 6 1 579.24 780.22 31.64 o 4 6 1 0.53 6.46 7.30 o 6 6 1 9.76 9.00 7.82 o 8 6 1 27.17 68.62 10.15 o 10 6 1 4.47 14.62 9.48 o 12 6 1 6.38 -5.59 11.34 o 14 6 1 1.31 19.06 11.43 o 16 6 1 12.03 12.45 12.22 o 18 6 1 2.47 28.81 17.46 o -17 7 1 0.43 11.61 14.44 o -15 7 1 46.95 46.19 12.94 o -13 7 1 52.46 39.97 12.00 o -11 7 1 873.41 853.68 29.38 o -9 7 1 1252.25 1180.13 33.80 o -7 7 1 649.13 587.89 20.72 o -5 7 1 247.62 245.91 19.52 o -3 7 1 658.40 692.92 20.49 o -1 7 1 78.32 92.62 10.03 o 1 7 1 368.65 346.46 14.70 o 3 7 1 7.11 3.83 7.93 o 5 7 1 119.15 133.43 9.54 o 7 7 1 1036.17 1045.46 33.16 o 9 7 1 684.66 610.89 27.33 o 11 7 1 55.46 36.17 11.99 o 13 7 1 30.92 27.64 12.34 o 15 7 1 6.28 13.40 12.63 o 17 7 1 0.00 2.95 15.35 o -16 8 1 181.49 184.56 23.73 o -14 8 1 136.89 145.66 21.22 o -12 8 1 219.46 256.22 26.17 o -10 8 1 42.23 40.83 11.97 o -8 8 1 4.48 -0.56 6.91 o -6 8 1 1028.54 1097.13 27.72 o -4 8 1 610.42 601.65 21.10 o -2 8 1 145.73 154.13 9.51 o 0 8 1 103.82 102.94 9.61 o 2 8 1 2037.70 2141.65 48.59 o 4 8 1 775.56 758.70 43.12 o 6 8 1 294.83 320.44 24.44 o 8 8 1 190.91 206.04 18.05 o 10 8 1 15.36 -6.84 10.28 o 12 8 1 85.19 93.33 15.63 o 14 8 1 40.27 33.99 13.49 o -15 9 1 0.01 -21.52 17.66 o -13 9 1 25.56 8.00 14.96 o -11 9 1 205.65 216.42 23.32 o -9 9 1 561.61 523.39 29.58 o -7 9 1 438.09 514.62 27.20 o -5 9 1 529.61 566.71 20.07 o -3 9 1 265.72 278.84 17.85 o -1 9 1 28.47 6.53 7.86 o 1 9 1 108.64 124.26 12.03 o 3 9 1 69.08 56.84 12.40 o 5 9 1 272.50 234.41 19.36 o 7 9 1 570.44 595.74 29.93 o 9 9 1 335.32 377.44 28.26 o 11 9 1 94.98 99.91 16.89 o 13 9 1 15.24 -5.42 17.42 o -12 10 1 43.43 50.63 18.86 o -10 10 1 2.85 -7.68 13.77 o -8 10 1 0.58 -8.77 11.19 o -6 10 1 17.63 11.85 13.31 o -4 10 1 30.96 31.86 12.74 o -2 10 1 12.54 5.81 11.45 o 0 10 1 25.17 26.09 12.61 o 2 10 1 146.85 154.30 20.41 o 4 10 1 111.98 112.65 24.91 o 6 10 1 87.58 144.16 17.94 o 8 10 1 1.37 -9.60 12.43 o 10 10 1 4.83 25.60 19.61 o -7 11 1 146.89 172.32 24.10 o -5 11 1 97.47 85.65 30.23 o -3 11 1 137.85 158.23 35.79 o -1 11 1 11.00 2.47 14.90 o 1 11 1 5.77 -4.09 13.96 o 3 11 1 12.14 10.12 15.46 o 5 11 1 127.06 171.30 29.66 o -24 0 2 2.45 23.19 29.66 o -22 0 2 6.04 -24.81 23.73 o -20 0 2 430.69 445.92 33.42 o -18 0 2 537.29 547.55 32.65 o -16 0 2 619.52 556.76 29.02 o -14 0 2 8269.88 8449.62 184.11 o -12 0 2 1200.32 937.95 46.38 o -10 0 2 5696.05 6100.99 130.95 o -8 0 2 1454.47 2257.57 33.50 o -6 0 2 9681.91 11142.72 156.46 o -4 0 2 5245.49 5553.51 163.94 o -2 0 2 28678.27 -1.62 2.16 o 2 0 2 26320.41 26225.68 364.42 o 4 0 2 4366.61 5094.77 77.79 o 6 0 2 9289.44 12062.47 252.02 o 8 0 2 700.61 650.94 28.01 o 10 0 2 700.94 586.87 25.20 o 12 0 2 57.24 70.39 19.14 o 14 0 2 1148.90 1248.31 50.30 o 16 0 2 224.66 282.26 28.74 o 18 0 2 227.62 178.32 26.40 o 20 0 2 63.95 61.21 23.26 o -23 1 2 263.54 306.29 35.69 o -21 1 2 14.88 14.09 10.49 o -19 1 2 37.94 42.81 10.93 o -17 1 2 38.32 22.71 8.95 o -15 1 2 216.01 244.49 16.01 o -13 1 2 805.31 971.52 24.70 o -11 1 2 15.61 59.39 5.39 o -9 1 2 246.91 214.93 8.64 o -7 1 2 370.74 408.80 7.33 o -5 1 2 424.49 395.09 5.93 o -3 1 2 7284.17 7468.73 94.15 o -1 1 2 36519.47 9415.30 262.09 o 1 1 2 7054.99 7548.55 68.09 o 3 1 2 87.10 131.29 4.97 o 5 1 2 3.77 -1.09 2.98 o 7 1 2 989.55 1119.71 26.02 o 9 1 2 2326.90 2541.85 48.59 o 11 1 2 2891.67 3016.94 57.97 o 13 1 2 1052.87 1027.72 34.85 o 15 1 2 522.69 400.50 23.30 o 17 1 2 112.22 140.20 17.06 o 19 1 2 58.77 71.67 15.57 o -24 2 2 1.95 -3.14 20.93 o -22 2 2 10.28 -7.51 16.97 o -20 2 2 52.92 35.69 11.99 o -18 2 2 30.89 43.67 10.30 o -16 2 2 40.68 49.33 9.80 o -14 2 2 2.34 6.86 6.47 o -12 2 2 43.00 75.52 6.56 o -10 2 2 1818.76 2339.91 29.37 o -8 2 2 9656.26 10411.70 100.17 o -6 2 2 2656.89 2706.92 27.08 o -4 2 2 171.45 195.26 4.32 o -2 2 2 3681.28 3898.56 36.70 o 0 2 2 922.60 908.81 10.46 o 2 2 2 3708.31 4072.91 39.37 o 4 2 2 1678.45 2204.06 27.09 o 6 2 2 71.73 104.32 8.89 o 8 2 2 30.24 52.94 8.22 o 10 2 2 162.31 169.38 13.24 o 12 2 2 491.89 468.52 38.33 o 14 2 2 99.80 81.64 11.75 o 16 2 2 105.36 140.45 14.48 o 18 2 2 51.93 49.08 14.35 o 20 2 2 0.01 7.65 13.85 o -23 3 2 0.55 -3.19 18.85 o -21 3 2 23.09 44.45 21.16 o -19 3 2 462.16 448.74 30.59 o -17 3 2 167.18 140.96 13.83 o -15 3 2 34.98 57.11 7.63 o -13 3 2 720.00 765.32 17.57 o -11 3 2 2631.01 2257.00 37.18 o -9 3 2 4513.54 4139.86 50.45 o -7 3 2 2121.95 2262.20 23.13 o -5 3 2 1475.54 1537.86 18.79 o -3 3 2 184.38 242.20 6.23 o -1 3 2 1151.75 1317.28 15.63 o 1 3 2 169.12 201.06 6.48 o 3 3 2 1696.18 1723.53 21.74 o 5 3 2 1658.40 1365.22 29.44 o 7 3 2 754.15 780.94 22.16 o 9 3 2 47.20 62.91 9.24 o 11 3 2 111.02 62.76 11.09 o 13 3 2 767.40 744.25 35.42 o 15 3 2 105.04 114.74 13.71 o 17 3 2 25.55 12.33 10.51 o 19 3 2 31.07 32.20 14.09 o -22 4 2 0.02 15.05 20.40 o -20 4 2 43.64 49.15 15.11 o -18 4 2 73.20 69.50 12.67 o -16 4 2 25.94 25.39 8.45 o -14 4 2 698.75 547.71 19.07 o -12 4 2 252.12 238.18 11.40 o -10 4 2 467.98 486.52 32.54 o -8 4 2 2109.38 2334.19 37.32 o -6 4 2 592.15 724.41 14.15 o -4 4 2 1320.15 1615.90 25.72 o -2 4 2 3216.43 3609.35 41.42 o 0 4 2 246.99 309.93 10.13 o 2 4 2 760.94 692.72 15.05 o 4 4 2 586.17 615.72 18.13 o 6 4 2 4.24 2.80 5.87 o 8 4 2 309.05 229.67 14.96 o 10 4 2 37.84 48.40 10.19 o 12 4 2 13.78 16.14 10.09 o 14 4 2 80.87 80.82 14.97 o 16 4 2 28.08 35.97 13.21 o 18 4 2 8.59 12.54 11.85 o -21 5 2 145.67 172.17 30.51 o -19 5 2 264.37 267.09 24.75 o -17 5 2 401.21 385.40 21.37 o -15 5 2 12.90 17.82 9.68 o -13 5 2 768.24 693.18 23.80 o -11 5 2 1538.46 1460.50 28.08 o -9 5 2 3170.45 3383.64 52.19 o -7 5 2 842.04 852.68 19.63 o -5 5 2 1634.39 1640.75 29.61 o -3 5 2 297.28 193.32 12.11 o -1 5 2 110.29 169.83 9.45 o 1 5 2 6.51 -1.75 4.15 o 3 5 2 920.77 1151.66 23.97 o 5 5 2 741.61 726.21 30.92 o 7 5 2 1216.13 1171.36 26.39 o 9 5 2 312.69 316.50 19.46 o 11 5 2 10.55 7.75 9.75 o 13 5 2 15.85 58.19 12.51 o 15 5 2 13.55 31.62 12.10 o 17 5 2 2.28 15.52 12.76 o -20 6 2 128.38 141.58 28.25 o -18 6 2 488.35 452.12 45.58 o -16 6 2 975.29 881.45 39.00 o -14 6 2 1036.09 1068.54 25.21 o -12 6 2 881.73 903.22 28.08 o -10 6 2 181.10 198.20 15.65 o -8 6 2 12.81 24.07 6.43 o -6 6 2 516.28 608.95 18.01 o -4 6 2 804.14 853.06 23.63 o -2 6 2 1449.31 1462.00 30.25 o 0 6 2 2687.17 2757.72 45.46 o 2 6 2 2563.39 2540.92 50.01 o 4 6 2 2133.00 2070.52 44.12 o 6 6 2 1175.54 1196.53 27.49 o 8 6 2 578.53 520.96 19.67 o 10 6 2 23.63 -15.64 11.05 o 12 6 2 34.45 26.88 11.53 o 14 6 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