#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:44:43 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181284 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/62/2236270.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_2236270_Fobs loop_ _publ_author_name 'Muralikrishna, A.' 'Kannan, M.' 'Padmavathi, V.' 'Padmaja, A.' 'Krishna, R.' _publ_section_title ; N-(4-Chlorophenyl)-1-(5-{[(2-phenylethenyl)sulfonyl]methyl}-1,3,4-oxadiazol-2-yl)methanesulfonamide ; _journal_coeditor_code HB6934 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2954 _journal_volume 68 _journal_year 2012 _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 107.810 _cell_angle_gamma 90.000 _cell_length_a 21.1387 _cell_length_b 5.4443 _cell_length_c 18.3484 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file hb6934Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_refln_list_code 4 _shelx_f_calc_maximum 305.40 _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 3 0 0 263.88 272.72 18.91 o 4 0 0 13442.01 13335.91 281.15 o 5 0 0 28.07 59.82 16.33 o 6 0 0 51788.13 52586.04 678.46 o 7 0 0 18980.71 20073.42 377.53 o 8 0 0 2316.90 2430.68 92.31 o 9 0 0 10168.49 9684.42 226.01 o 10 0 0 7325.78 6900.39 214.26 o 11 0 0 27.95 48.77 19.01 o 12 0 0 273.11 253.80 18.81 o 13 0 0 578.71 554.69 83.36 o 14 0 0 631.67 609.07 86.49 o 15 0 0 660.05 628.75 97.42 o 16 0 0 1387.11 1547.24 158.09 o 17 0 0 810.79 765.95 113.52 o 18 0 0 683.84 649.38 106.70 o 19 0 0 197.53 248.09 78.76 o 20 0 0 83.78 46.15 37.76 o 21 0 0 24.75 35.51 38.96 o 22 0 0 31.55 14.38 35.52 o 23 0 0 109.00 164.53 72.70 o 1 1 0 4774.87 4654.58 69.20 o 2 1 0 484.08 555.03 13.08 o 3 1 0 13151.41 13576.34 70.53 o 4 1 0 21020.25 21929.29 110.45 o 5 1 0 28.27 24.04 5.69 o 6 1 0 1013.69 901.15 29.60 o 7 1 0 3633.46 3347.49 58.81 o 8 1 0 1410.84 1459.22 44.02 o 9 1 0 277.39 275.65 20.32 o 10 1 0 198.65 224.48 35.85 o 11 1 0 333.05 332.89 42.14 o 12 1 0 197.13 197.26 34.36 o 13 1 0 2313.37 2227.10 117.05 o 14 1 0 180.31 153.11 34.09 o 15 1 0 233.00 240.80 45.59 o 16 1 0 1166.35 1223.94 99.84 o 17 1 0 111.60 96.81 34.16 o 18 1 0 838.64 752.39 83.14 o 19 1 0 0.09 65.42 35.81 o 20 1 0 9.47 25.23 41.44 o 21 1 0 63.37 88.19 36.91 o 22 1 0 160.19 227.20 54.42 o 23 1 0 53.40 44.61 33.04 o 0 2 0 1978.84 1943.77 53.69 o 1 2 0 3437.98 3627.51 51.80 o 2 2 0 660.31 706.85 19.69 o 3 2 0 0.90 -0.16 6.99 o 4 2 0 3072.87 3445.45 47.95 o 5 2 0 3872.09 3939.82 49.79 o 6 2 0 2709.35 2609.55 57.55 o 7 2 0 73.71 79.92 14.67 o 8 2 0 16.96 19.45 7.03 o 9 2 0 117.50 123.12 13.61 o 10 2 0 7.94 -7.52 9.55 o 11 2 0 3260.05 3340.37 79.78 o 12 2 0 71.05 92.52 14.48 o 13 2 0 331.05 315.57 27.35 o 14 2 0 186.94 189.43 20.95 o 15 2 0 0.41 -5.97 23.36 o 16 2 0 59.34 30.54 26.75 o 17 2 0 230.35 178.56 44.67 o 18 2 0 1.46 1.39 20.07 o 19 2 0 8.98 29.71 19.62 o 20 2 0 11.99 -25.05 26.21 o 21 2 0 90.41 128.12 48.05 o 22 2 0 14.89 10.90 31.64 o 1 3 0 58.51 50.09 7.53 o 2 3 0 458.01 436.07 18.61 o 3 3 0 175.98 184.34 13.87 o 4 3 0 69.65 48.98 7.64 o 5 3 0 5.25 3.65 7.24 o 6 3 0 16.49 14.87 6.75 o 7 3 0 309.65 320.62 20.19 o 8 3 0 679.82 709.25 34.88 o 9 3 0 781.13 899.67 36.40 o 10 3 0 0.70 -3.58 9.04 o 11 3 0 101.58 95.38 22.29 o 12 3 0 0.15 2.69 11.97 o 13 3 0 108.26 117.05 24.60 o 14 3 0 453.83 481.83 44.45 o 15 3 0 158.30 189.78 31.61 o 16 3 0 114.84 100.97 27.89 o 17 3 0 154.06 167.74 38.32 o 18 3 0 30.68 24.14 17.83 o 19 3 0 100.11 79.56 33.33 o 20 3 0 5.50 0.44 39.23 o 21 3 0 14.52 41.39 47.01 o 0 4 0 134.81 131.59 18.60 o 1 4 0 499.39 522.34 26.09 o 2 4 0 122.63 117.74 10.17 o 3 4 0 248.60 227.57 16.04 o 4 4 0 163.33 169.70 13.45 o 5 4 0 7.02 7.77 16.12 o 6 4 0 1.33 -1.69 5.65 o 7 4 0 354.91 331.55 20.33 o 8 4 0 262.75 293.17 24.29 o 9 4 0 63.40 49.91 18.15 o 10 4 0 731.36 779.76 48.87 o 11 4 0 221.52 229.50 28.51 o 12 4 0 637.84 713.32 76.50 o 13 4 0 110.50 109.74 84.43 o 14 4 0 0.46 0.08 52.72 o 15 4 0 37.93 51.97 63.70 o 16 4 0 20.13 27.70 39.09 o 17 4 0 177.84 161.33 41.95 o 18 4 0 0.18 39.55 47.61 o 1 5 0 4.39 -9.63 12.96 o 2 5 0 82.75 29.88 14.54 o 3 5 0 22.15 34.00 15.10 o 4 5 0 10.43 -3.23 12.47 o 5 5 0 70.98 17.07 13.22 o 6 5 0 509.37 506.70 48.18 o 7 5 0 172.01 232.46 34.84 o 8 5 0 5.35 -7.22 21.95 o 9 5 0 5.24 20.50 18.87 o 10 5 0 71.83 46.92 25.41 o 11 5 0 9.64 22.60 21.90 o 12 5 0 11.57 42.59 20.22 o 13 5 0 8.54 10.54 20.53 o 14 5 0 22.53 23.47 23.10 o 15 5 0 16.23 15.16 73.04 o 0 6 0 219.44 149.96 57.19 o 1 6 0 4.63 19.59 17.40 o 2 6 0 13.25 10.44 34.27 o 3 6 0 32.76 29.15 24.89 o 4 6 0 2.29 13.81 20.05 o 5 6 0 5.52 -5.97 18.17 o 6 6 0 36.33 -8.70 19.67 o 7 6 0 23.15 64.28 24.32 o 8 6 0 19.70 36.39 58.22 o -23 1 1 11.71 -0.74 52.73 o -22 1 1 4.15 20.01 34.10 o -21 1 1 17.04 -16.43 26.90 o -20 1 1 3.78 43.47 28.70 o -19 1 1 0.58 26.44 25.22 o -18 1 1 713.48 714.09 82.72 o -17 1 1 210.84 239.72 55.95 o -16 1 1 148.08 150.08 35.51 o -15 1 1 374.90 399.08 54.30 o -14 1 1 178.46 205.02 40.02 o -13 1 1 344.63 317.84 46.51 o -12 1 1 31.73 46.68 11.80 o -11 1 1 22.61 24.64 10.13 o -10 1 1 158.30 131.93 18.08 o -9 1 1 21.13 5.63 7.44 o -8 1 1 1974.01 1834.29 43.73 o -7 1 1 372.73 352.71 17.54 o -6 1 1 1910.66 2036.86 33.42 o -5 1 1 1461.44 1285.20 25.10 o -4 1 1 77.09 73.35 6.91 o -3 1 1 1099.40 1048.68 20.45 o -2 1 1 1753.99 1578.09 30.43 o -1 1 1 1659.74 1867.37 26.63 o 0 1 1 5947.75 5979.87 71.88 o 1 1 1 35479.20 34801.86 182.57 o 2 1 1 768.36 665.33 23.66 o 3 1 1 2994.58 3043.20 41.73 o 4 1 1 33.12 31.21 6.45 o 5 1 1 2583.17 2448.60 52.26 o 6 1 1 1818.48 1681.73 39.20 o 7 1 1 3623.07 3744.50 61.39 o 8 1 1 8564.18 8790.26 104.72 o 9 1 1 138.28 131.59 17.14 o 10 1 1 48.26 56.78 11.01 o 11 1 1 1290.38 1264.93 80.27 o 12 1 1 1932.12 1785.40 101.31 o 13 1 1 173.12 163.92 36.15 o 14 1 1 102.62 105.47 16.13 o 15 1 1 26.72 18.56 9.19 o 16 1 1 45.10 27.29 17.66 o 17 1 1 79.94 20.98 40.32 o 18 1 1 20.24 54.70 27.19 o 19 1 1 63.54 56.69 26.49 o 20 1 1 5.77 31.09 38.01 o 21 1 1 254.19 248.99 58.42 o 22 1 1 50.12 56.89 33.32 o 23 1 1 36.54 63.18 53.01 o -23 2 1 2.17 32.24 38.88 o -22 2 1 37.84 -6.25 38.99 o -21 2 1 283.11 311.69 69.11 o -20 2 1 52.61 -5.51 27.92 o -19 2 1 100.61 147.43 41.63 o -18 2 1 36.27 32.55 35.22 o -17 2 1 289.73 310.17 53.98 o -16 2 1 6.84 -2.97 45.82 o -15 2 1 451.76 463.68 40.01 o -14 2 1 296.75 300.80 26.39 o -13 2 1 243.06 232.48 22.73 o -12 2 1 2395.63 2440.79 75.87 o -11 2 1 19.20 21.63 9.70 o -10 2 1 250.37 234.01 18.36 o -9 2 1 589.43 636.15 34.86 o -8 2 1 763.74 774.86 36.55 o -7 2 1 876.97 883.88 37.04 o -6 2 1 174.79 166.87 11.09 o -5 2 1 497.46 440.59 19.07 o -4 2 1 28.17 22.56 6.65 o -3 2 1 3808.44 3832.92 51.72 o -2 2 1 7296.65 6888.23 71.79 o -1 2 1 1135.90 1241.67 31.00 o 0 2 1 4081.17 4150.89 51.06 o 1 2 1 812.26 883.74 30.12 o 2 2 1 819.56 821.09 24.71 o 3 2 1 59.63 57.03 7.97 o 4 2 1 1.28 0.87 4.04 o 5 2 1 677.74 696.42 38.64 o 6 2 1 125.72 94.76 10.53 o 7 2 1 1004.72 963.19 33.26 o 8 2 1 3805.56 3910.71 71.00 o 9 2 1 13.47 -1.26 6.06 o 10 2 1 2644.14 2836.60 64.98 o 11 2 1 3.97 13.11 16.77 o 12 2 1 179.69 173.84 24.36 o 13 2 1 9.58 -3.60 15.53 o 14 2 1 195.24 226.93 27.38 o 15 2 1 24.40 1.43 17.59 o 16 2 1 101.34 76.70 20.71 o 17 2 1 381.40 442.74 40.89 o 18 2 1 180.58 223.56 48.78 o 19 2 1 237.74 267.15 58.51 o 20 2 1 193.45 284.79 122.28 o 21 2 1 1.96 -25.41 34.23 o 22 2 1 2.38 42.99 32.83 o -21 3 1 40.24 -0.71 37.27 o -20 3 1 0.00 -22.40 23.42 o -19 3 1 115.40 48.86 45.14 o -18 3 1 89.04 72.87 26.98 o -17 3 1 59.10 53.39 29.45 o -16 3 1 14.92 2.39 18.89 o -15 3 1 50.76 63.12 19.71 o -14 3 1 231.71 253.89 35.76 o -13 3 1 0.26 -15.69 16.39 o -12 3 1 1.79 -14.15 14.15 o -11 3 1 100.21 87.05 15.17 o -10 3 1 0.30 5.50 8.62 o -9 3 1 431.50 388.98 28.11 o -8 3 1 1464.74 1529.94 53.02 o -7 3 1 19.09 13.80 7.53 o -6 3 1 644.73 633.99 27.85 o -5 3 1 197.83 196.49 15.50 o -4 3 1 23.56 37.58 7.94 o -3 3 1 1472.81 1669.52 38.00 o -2 3 1 424.32 500.55 23.44 o -1 3 1 74.27 73.66 9.44 o 0 3 1 383.94 429.62 20.68 o 1 3 1 458.57 438.37 19.28 o 2 3 1 243.49 224.10 13.44 o 3 3 1 3173.58 3165.89 59.71 o 4 3 1 1822.52 1773.30 39.89 o 5 3 1 1095.03 1076.39 30.29 o 6 3 1 242.55 237.95 15.14 o 7 3 1 20.71 26.46 8.34 o 8 3 1 1.64 1.40 8.08 o 9 3 1 1304.57 1399.29 44.30 o 10 3 1 66.03 80.09 19.42 o 11 3 1 439.25 441.37 32.05 o 12 3 1 14.89 19.65 13.83 o 13 3 1 447.67 428.32 40.39 o 14 3 1 2.15 6.95 15.74 o 15 3 1 80.68 90.28 22.55 o 16 3 1 70.12 40.70 18.78 o 17 3 1 20.79 18.17 26.00 o 18 3 1 0.00 -31.75 31.75 o 19 3 1 93.25 38.65 45.95 o 20 3 1 4.52 29.64 37.89 o -19 4 1 1.98 0.82 36.56 o -18 4 1 67.43 -8.34 26.52 o -17 4 1 50.50 64.82 58.65 o -16 4 1 10.03 -14.80 34.27 o -15 4 1 23.45 29.61 36.56 o -14 4 1 18.83 67.85 30.56 o -13 4 1 4.40 -3.35 23.25 o -12 4 1 300.78 324.73 35.79 o -11 4 1 29.57 33.30 14.22 o -10 4 1 68.10 63.77 17.17 o -9 4 1 434.96 468.19 42.19 o -8 4 1 67.59 54.86 13.29 o -7 4 1 193.28 223.82 18.73 o -6 4 1 370.62 374.94 23.15 o -5 4 1 671.22 709.75 31.41 o -4 4 1 413.08 452.50 27.28 o -3 4 1 48.66 51.25 9.27 o -2 4 1 88.60 79.27 11.62 o -1 4 1 74.36 77.03 10.91 o 0 4 1 2.73 7.95 7.75 o 1 4 1 1.78 -3.59 3.94 o 2 4 1 83.31 81.57 30.15 o 3 4 1 788.49 792.69 61.83 o 4 4 1 172.28 149.83 28.54 o 5 4 1 449.16 396.70 21.38 o 6 4 1 216.20 199.96 15.74 o 7 4 1 346.84 289.93 20.33 o 8 4 1 58.80 53.91 15.96 o 9 4 1 143.91 125.85 17.24 o 10 4 1 260.07 270.07 46.58 o 11 4 1 62.01 89.87 31.01 o 12 4 1 279.66 262.43 38.77 o 13 4 1 107.82 111.17 24.51 o 14 4 1 6.16 1.81 18.24 o 15 4 1 1.48 -16.73 20.42 o 16 4 1 1.63 35.52 20.70 o 17 4 1 0.65 -28.24 28.24 o 18 4 1 0.01 28.20 34.96 o -15 5 1 131.19 150.66 55.38 o -14 5 1 119.87 61.98 44.53 o -13 5 1 386.28 397.44 60.99 o -12 5 1 0.26 -10.53 20.04 o -11 5 1 184.12 232.64 47.15 o -10 5 1 0.16 -7.78 69.04 o -9 5 1 124.51 183.03 31.55 o -8 5 1 154.73 175.18 30.38 o -7 5 1 16.59 26.11 14.98 o -6 5 1 922.80 1049.05 68.14 o -5 5 1 88.95 62.11 19.01 o -4 5 1 383.35 382.00 39.84 o -3 5 1 66.58 45.57 16.82 o -2 5 1 133.36 128.00 53.86 o -1 5 1 358.93 361.09 84.07 o 0 5 1 26.03 4.71 12.17 o 1 5 1 306.99 359.94 40.21 o 2 5 1 167.28 145.34 23.77 o 3 5 1 211.54 221.98 28.78 o 4 5 1 0.15 -14.46 14.46 o 5 5 1 9.51 27.28 16.97 o 6 5 1 78.23 48.32 18.26 o 7 5 1 36.64 47.43 16.93 o 8 5 1 69.58 60.41 34.74 o 9 5 1 498.36 559.45 57.65 o 10 5 1 1.58 12.94 19.96 o 11 5 1 33.24 56.60 22.10 o 12 5 1 11.83 8.32 21.04 o 13 5 1 7.17 34.25 33.99 o 14 5 1 58.11 55.31 23.82 o -9 6 1 101.65 112.73 42.62 o -8 6 1 0.09 -13.89 25.75 o -7 6 1 16.52 4.74 59.36 o -6 6 1 12.97 -2.63 19.16 o -5 6 1 81.08 76.69 39.44 o -4 6 1 30.21 27.74 16.76 o -3 6 1 0.87 -22.69 38.05 o -2 6 1 316.16 344.20 48.87 o -1 6 1 169.13 176.85 46.86 o 0 6 1 165.95 166.48 36.45 o 1 6 1 9.99 51.65 29.78 o 2 6 1 147.76 168.54 34.05 o 3 6 1 49.23 66.80 26.93 o 4 6 1 11.24 49.92 25.49 o 5 6 1 203.31 197.10 40.07 o 6 6 1 75.00 94.65 28.83 o 7 6 1 70.38 116.05 32.75 o 8 6 1 100.56 56.25 48.40 o -24 0 2 157.73 248.41 83.19 o -23 0 2 543.10 589.67 121.68 o -22 0 2 90.00 131.03 55.33 o -21 0 2 190.47 246.09 80.56 o -20 0 2 104.19 84.44 50.01 o -19 0 2 48.47 22.14 28.39 o -18 0 2 49.03 79.18 52.64 o -17 0 2 2680.30 2576.28 92.08 o -16 0 2 159.66 131.15 23.03 o -15 0 2 391.68 375.45 37.46 o -14 0 2 613.91 625.05 47.18 o -13 0 2 5567.58 5601.80 134.05 o -12 0 2 4420.87 4306.24 218.36 o -11 0 2 2719.93 2873.77 171.17 o -10 0 2 329.35 281.40 59.44 o -9 0 2 28.71 31.45 33.24 o -8 0 2 577.66 640.47 46.44 o -7 0 2 11185.59 10882.06 327.07 o -6 0 2 317.79 243.32 25.52 o -5 0 2 14099.09 14121.00 194.45 o -4 0 2 23699.83 23125.00 280.21 o -3 0 2 1602.45 1420.69 103.18 o -2 0 2 39.13 29.10 6.54 o 1 0 2 1.90 7.34 4.94 o 2 0 2 204.91 182.86 15.76 o 3 0 2 1492.13 1418.67 48.23 o 4 0 2 318.94 403.43 29.15 o 5 0 2 1739.68 1564.17 60.87 o 6 0 2 2624.87 2716.33 86.42 o 7 0 2 6118.89 6134.42 281.29 o 8 0 2 10814.31 10797.77 198.09 o 9 0 2 83.23 75.76 31.73 o 10 0 2 198.15 140.91 38.58 o 11 0 2 282.46 320.27 59.13 o 12 0 2 1.65 5.19 20.71 o 13 0 2 4.46 23.68 29.61 o 14 0 2 6008.18 6269.50 298.93 o 15 0 2 196.50 155.01 49.22 o 16 0 2 668.02 676.12 106.30 o 17 0 2 210.21 259.43 76.16 o 18 0 2 1746.06 1719.48 185.18 o 19 0 2 116.21 145.55 60.71 o 20 0 2 27.51 17.49 43.87 o 21 0 2 0.14 -12.34 32.61 o 22 0 2 172.57 200.37 68.15 o 23 0 2 77.89 70.25 50.72 o -24 1 2 7.10 46.39 31.66 o -23 1 2 41.84 71.64 35.81 o -22 1 2 49.61 21.36 24.80 o -21 1 2 110.12 114.90 42.47 o -20 1 2 498.72 560.34 79.92 o -19 1 2 154.90 180.22 47.78 o -18 1 2 89.44 109.59 34.77 o -17 1 2 117.73 121.44 35.09 o -16 1 2 819.43 891.14 49.25 o -15 1 2 907.28 902.13 49.65 o -14 1 2 90.96 117.73 18.91 o -13 1 2 224.55 198.74 23.06 o -12 1 2 788.22 839.69 45.36 o -11 1 2 44.78 26.90 11.84 o -10 1 2 7592.55 7730.84 131.68 o -9 1 2 2.00 10.58 8.55 o -8 1 2 12367.86 12626.20 126.14 o -7 1 2 3913.18 3866.28 46.37 o -6 1 2 1962.85 1893.73 39.22 o -5 1 2 2978.46 2927.53 69.60 o -4 1 2 10171.34 9962.92 99.82 o -3 1 2 127.92 114.65 9.34 o -2 1 2 747.40 776.70 19.98 o -1 1 2 6609.23 7132.17 66.68 o 0 1 2 19308.42 19357.96 179.88 o 1 1 2 19391.07 19546.99 108.97 o 2 1 2 96.34 90.85 9.43 o 3 1 2 3805.36 3578.04 42.49 o 4 1 2 10871.43 10974.13 138.69 o 5 1 2 4555.79 4206.36 116.60 o 6 1 2 2219.73 2145.73 53.74 o 7 1 2 4400.52 4102.38 59.53 o 8 1 2 1114.47 1132.71 32.19 o 9 1 2 1230.56 1162.03 34.87 o 10 1 2 2225.50 2266.63 47.25 o 11 1 2 5355.31 5254.18 102.79 o 12 1 2 1188.68 1171.42 49.27 o 13 1 2 678.34 684.51 60.75 o 14 1 2 229.28 210.87 20.36 o 15 1 2 78.02 46.14 9.08 o 16 1 2 0.67 4.28 22.05 o 17 1 2 562.35 592.40 72.68 o 18 1 2 531.53 608.21 79.20 o 19 1 2 45.96 12.96 70.69 o 20 1 2 152.91 196.51 47.61 o 21 1 2 57.85 52.59 23.11 o 22 1 2 6.77 15.16 52.73 o -23 2 2 1.60 -26.29 26.29 o -22 2 2 9.67 -23.22 23.22 o -21 2 2 6.53 -37.88 37.88 o -20 2 2 67.27 26.17 33.94 o -19 2 2 189.74 196.62 49.02 o -18 2 2 64.73 48.75 21.28 o -17 2 2 181.18 188.42 45.42 o -16 2 2 10.22 2.77 21.22 o -15 2 2 32.57 46.06 15.37 o -14 2 2 35.83 43.40 11.07 o -13 2 2 1427.34 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