#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:34:45 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181071 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/51/2215197.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_2215197_Fobs loop_ _publ_author_name 'Fernandes, Philippe' 'Leech, Charlotte K.' 'Johnston, Andrea' 'Shankland, Kenneth' 'David, William I. F.' 'Shankland, Norman' 'Florence, Alastair J.' _publ_section_title ; (S)-Trichlormethiazide ; _journal_coeditor_code LH2457 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3685 _journal_volume 63 _journal_year 2007 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.7881 _cell_length_b 9.7924 _cell_length_c 15.8527 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8401 _cod_data_source_file lh2457Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 07ISIS003_A in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.41 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -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 20121.04 20280.97 163.16 o 4 0 0 845.16 872.60 12.13 o 6 0 0 1182.03 1394.36 18.60 o 8 0 0 689.62 679.80 16.92 o 10 0 0 18.19 36.68 17.55 o 1 1 0 1810.01 1868.28 11.44 o 3 1 0 8748.15 9248.69 63.79 o 4 1 0 135.02 250.67 6.18 o 5 1 0 2535.41 2573.98 21.43 o 6 1 0 41.99 58.63 5.95 o 7 1 0 1001.33 1005.01 12.05 o 8 1 0 72.02 110.04 8.87 o 9 1 0 1877.93 1922.64 24.21 o 10 1 0 61.70 62.56 14.37 o 0 2 0 19952.40 21061.31 102.54 o 1 2 0 3256.00 3510.32 14.00 o 2 2 0 4741.02 4582.48 29.50 o 3 2 0 683.27 890.02 12.08 o 4 2 0 17.86 34.54 4.93 o 5 2 0 462.61 502.93 10.16 o 6 2 0 399.37 458.25 10.75 o 7 2 0 965.37 1040.25 13.14 o 8 2 0 313.14 360.35 11.16 o 9 2 0 2.59 26.75 11.19 o 10 2 0 3.07 5.43 6.95 o 1 3 0 2513.07 2604.00 15.25 o 2 3 0 175.81 193.97 6.99 o 4 3 0 4042.81 3918.58 21.32 o 5 3 0 48.67 30.56 6.10 o 6 3 0 152.25 174.72 8.91 o 7 3 0 326.66 309.38 11.10 o 8 3 0 639.89 619.22 14.55 o 9 3 0 562.97 601.14 13.71 o 10 3 0 148.29 196.36 15.55 o 0 4 0 10160.69 10720.20 76.68 o 1 4 0 188.17 141.78 4.38 o 2 4 0 0.22 49.38 6.64 o 3 4 0 3941.07 3526.23 30.79 o 4 4 0 327.20 278.35 9.85 o 5 4 0 1196.77 1270.12 19.45 o 6 4 0 374.58 305.23 11.83 o 7 4 0 64.79 68.98 8.72 o 8 4 0 40.06 26.58 9.49 o 9 4 0 725.47 767.26 19.64 o 1 5 0 410.99 457.41 6.95 o 2 5 0 652.33 551.45 8.90 o 3 5 0 681.04 757.37 13.02 o 4 5 0 5271.08 5188.44 48.07 o 5 5 0 5142.86 5002.47 59.09 o 6 5 0 18.06 35.66 8.45 o 7 5 0 1342.69 1408.99 38.41 o 8 5 0 31.38 64.38 11.14 o 9 5 0 0.47 11.07 10.95 o 0 6 0 2133.68 2116.04 14.79 o 1 6 0 386.55 431.42 6.40 o 2 6 0 585.43 603.15 10.46 o 3 6 0 2378.97 2174.54 16.47 o 4 6 0 6305.40 5792.87 66.03 o 5 6 0 216.73 219.41 10.53 o 6 6 0 57.37 55.25 8.36 o 7 6 0 198.07 208.93 11.55 o 8 6 0 50.98 59.95 18.62 o 1 7 0 784.28 820.16 13.93 o 2 7 0 57.26 36.58 5.29 o 3 7 0 77.22 67.99 7.01 o 4 7 0 294.29 263.41 10.60 o 5 7 0 249.39 223.24 12.39 o 6 7 0 498.48 524.81 14.89 o 7 7 0 57.29 40.82 15.61 o 8 7 0 343.26 275.19 21.45 o 0 8 0 5753.19 5617.57 52.23 o 1 8 0 1572.78 1358.69 17.64 o 2 8 0 90.76 134.86 8.68 o 3 8 0 2234.92 2129.13 23.63 o 4 8 0 1144.54 1182.27 18.36 o 5 8 0 19.43 30.98 9.18 o 6 8 0 617.07 571.88 22.71 o 7 8 0 81.37 113.15 20.32 o 1 9 0 202.94 285.00 11.82 o 2 9 0 409.66 457.31 13.99 o 3 9 0 0.33 11.89 9.60 o 4 9 0 49.70 31.43 11.13 o 5 9 0 103.27 115.78 17.11 o 6 9 0 283.11 267.33 18.46 o 0 10 0 49.85 52.95 17.73 o 1 10 0 1068.11 1163.20 34.54 o 2 10 0 0.00 4.17 5.92 o 3 10 0 22.94 50.40 12.30 o 4 10 0 124.34 123.22 17.23 o 5 10 0 964.85 887.86 25.57 o 1 11 0 16.17 35.95 13.52 o 2 11 0 347.91 400.45 25.82 o 3 11 0 147.68 167.06 17.72 o 1 0 1 1733.44 1597.30 9.76 o 2 0 1 44692.93 48199.67 165.08 o 3 0 1 31622.54 31610.12 147.40 o 5 0 1 4785.21 4793.13 22.33 o 6 0 1 1704.26 1772.32 15.88 o 7 0 1 84.45 67.40 6.50 o 8 0 1 237.92 270.95 10.33 o 9 0 1 110.50 107.95 11.50 o 10 0 1 4.84 15.84 13.71 o -10 1 1 189.15 169.72 15.62 o -9 1 1 144.36 158.58 11.48 o -8 1 1 1025.95 1069.59 16.80 o -7 1 1 302.99 337.49 8.86 o -6 1 1 812.42 794.32 10.81 o -5 1 1 2997.14 3191.49 19.92 o -4 1 1 489.90 634.50 12.42 o -3 1 1 1419.93 1509.43 10.77 o -2 1 1 1170.89 1305.41 8.22 o -1 1 1 1328.72 1358.00 5.93 o 0 1 1 225.06 299.20 7.21 o 1 1 1 1404.00 1461.22 7.85 o 2 1 1 1185.42 1335.85 11.89 o 3 1 1 1485.18 1581.60 7.98 o 4 1 1 449.28 625.37 16.42 o 5 1 1 3012.81 3223.55 22.64 o 6 1 1 831.04 835.75 10.08 o 7 1 1 299.52 344.58 8.48 o 8 1 1 1011.99 1045.58 14.83 o 9 1 1 142.23 163.38 10.49 o 10 1 1 187.83 189.98 16.07 o -10 2 1 504.83 530.73 18.68 o -9 2 1 27.99 38.41 11.89 o -8 2 1 228.55 230.61 9.72 o -7 2 1 1074.17 1107.20 12.61 o -6 2 1 1187.79 1215.99 12.45 o -5 2 1 512.60 538.59 7.67 o -4 2 1 844.88 770.16 8.12 o -3 2 1 411.49 484.05 9.06 o -2 2 1 5765.92 5865.45 37.86 o -1 2 1 12854.25 12521.51 70.09 o 0 2 1 733.96 840.60 5.33 o 1 2 1 12799.35 12553.54 107.53 o 2 2 1 5714.15 5854.12 37.92 o 3 2 1 407.90 501.23 13.48 o 4 2 1 850.43 787.58 15.24 o 5 2 1 512.80 539.31 9.93 o 6 2 1 1167.06 1174.88 13.98 o 7 2 1 1089.02 1143.86 13.49 o 8 2 1 225.23 227.96 10.20 o 9 2 1 26.95 33.32 9.59 o 10 2 1 507.66 591.62 19.14 o -10 3 1 995.35 1082.20 23.09 o -9 3 1 137.63 130.26 11.25 o -8 3 1 11.75 17.14 7.60 o -7 3 1 384.14 339.88 10.27 o -6 3 1 2424.48 2401.07 27.13 o -5 3 1 3783.41 3729.48 38.91 o -4 3 1 81.83 91.87 6.56 o -3 3 1 482.77 482.34 7.15 o -2 3 1 1226.61 1370.79 10.64 o -1 3 1 6126.88 6048.68 25.98 o 0 3 1 245.81 284.19 4.44 o 1 3 1 6163.41 6087.12 32.94 o 2 3 1 1221.97 1335.45 23.13 o 3 3 1 511.77 520.60 14.90 o 4 3 1 93.66 113.54 6.02 o 5 3 1 3757.01 3794.99 30.71 o 6 3 1 2422.20 2316.39 23.59 o 7 3 1 396.86 365.18 11.87 o 8 3 1 10.29 20.38 7.53 o 9 3 1 149.84 153.21 11.24 o 10 3 1 1002.86 1081.29 26.16 o -9 4 1 32.25 34.59 12.19 o -8 4 1 205.73 152.47 10.92 o -7 4 1 949.53 986.80 17.80 o -6 4 1 645.76 623.37 13.91 o -5 4 1 920.10 933.07 15.50 o -4 4 1 1963.14 1823.90 16.01 o -3 4 1 2964.84 2925.97 22.91 o -2 4 1 1456.52 1588.58 22.63 o -1 4 1 172.92 125.87 3.47 o 0 4 1 6119.87 6387.72 27.47 o 1 4 1 162.00 119.77 3.71 o 2 4 1 1445.90 1553.59 11.77 o 3 4 1 2978.75 3030.61 32.30 o 4 4 1 1983.49 1879.94 19.49 o 5 4 1 951.63 954.34 13.70 o 6 4 1 656.32 605.55 16.18 o 7 4 1 972.78 1004.42 15.62 o 8 4 1 206.82 163.68 10.13 o 9 4 1 31.11 35.20 10.96 o -9 5 1 608.18 554.92 18.27 o -8 5 1 746.06 759.44 24.41 o -7 5 1 729.85 748.05 16.37 o -6 5 1 716.24 728.50 15.15 o -5 5 1 315.14 301.67 10.46 o -4 5 1 910.18 1012.48 16.79 o -3 5 1 1890.14 1802.27 19.43 o -2 5 1 2691.37 2754.31 18.45 o -1 5 1 7171.16 7873.06 50.72 o 0 5 1 600.75 688.21 6.53 o 1 5 1 7111.73 7780.14 34.29 o 2 5 1 2690.16 2778.76 23.58 o 3 5 1 1928.82 1898.43 19.17 o 4 5 1 875.80 973.60 12.75 o 5 5 1 319.91 302.27 12.54 o 6 5 1 712.91 726.51 17.94 o 7 5 1 726.13 740.85 16.83 o 8 5 1 761.06 778.60 17.12 o 9 5 1 620.04 563.16 18.60 o -8 6 1 63.25 74.54 18.71 o -7 6 1 80.47 91.32 13.26 o -6 6 1 489.10 405.69 12.87 o -5 6 1 763.86 760.43 15.84 o -4 6 1 186.39 186.80 6.00 o -3 6 1 31.64 36.04 7.45 o -2 6 1 1030.37 928.49 10.12 o -1 6 1 775.02 619.08 37.53 o 0 6 1 6800.12 6904.09 37.74 o 1 6 1 789.69 753.20 9.63 o 2 6 1 1040.83 952.42 10.14 o 3 6 1 36.07 44.57 5.47 o 4 6 1 187.81 177.67 7.48 o 5 6 1 749.94 724.14 15.37 o 6 6 1 482.17 411.45 15.32 o 7 6 1 81.88 90.38 11.02 o 8 6 1 70.26 70.57 13.35 o -8 7 1 56.81 69.54 20.66 o -7 7 1 303.76 284.60 19.09 o -6 7 1 582.81 568.56 17.40 o -5 7 1 242.91 247.08 11.30 o -4 7 1 108.75 112.05 8.35 o -3 7 1 48.72 52.91 5.81 o -2 7 1 240.19 234.87 8.43 o -1 7 1 390.94 384.91 8.90 o 0 7 1 190.28 220.08 5.33 o 1 7 1 393.38 383.06 7.17 o 2 7 1 246.54 238.03 8.82 o 3 7 1 49.08 50.53 7.03 o 4 7 1 99.35 105.51 9.72 o 5 7 1 253.74 277.64 12.45 o 6 7 1 592.77 559.13 15.50 o 7 7 1 295.37 281.16 16.33 o 8 7 1 57.86 48.50 21.73 o -7 8 1 14.19 21.68 25.44 o -6 8 1 568.83 592.44 22.97 o -5 8 1 834.34 863.66 18.04 o -4 8 1 83.58 84.11 9.23 o -3 8 1 4259.57 4149.74 43.49 o -2 8 1 3639.33 3520.73 39.88 o -1 8 1 326.96 335.17 10.73 o 0 8 1 337.30 368.61 10.45 o 1 8 1 318.95 326.17 10.66 o 2 8 1 3619.10 3531.41 30.78 o 3 8 1 4226.07 4021.58 31.88 o 4 8 1 84.64 88.76 11.12 o 5 8 1 834.07 840.23 18.71 o 6 8 1 571.07 598.61 17.83 o 7 8 1 17.03 31.39 17.70 o -6 9 1 114.14 90.72 22.10 o -5 9 1 22.35 31.90 12.21 o -4 9 1 298.51 293.89 17.51 o -3 9 1 98.89 113.79 10.81 o -2 9 1 214.20 207.98 10.07 o -1 9 1 27.37 30.06 10.71 o 0 9 1 1578.03 1603.15 20.98 o 1 9 1 29.28 27.61 9.47 o 2 9 1 224.38 234.55 11.70 o 3 9 1 102.49 125.56 11.27 o 4 9 1 297.08 305.42 17.04 o 5 9 1 23.12 48.09 15.70 o 6 9 1 110.84 77.65 22.96 o -5 10 1 35.21 24.58 18.31 o -4 10 1 619.66 594.16 21.47 o -3 10 1 594.65 585.26 19.62 o -2 10 1 86.72 68.85 13.47 o -1 10 1 662.14 689.92 16.37 o 0 10 1 1033.99 1148.75 22.70 o 1 10 1 650.89 673.25 19.06 o 2 10 1 82.11 91.20 12.51 o 3 10 1 603.10 613.57 18.48 o 4 10 1 603.32 592.09 18.65 o 5 10 1 34.87 50.09 18.43 o -3 11 1 562.02 560.76 27.04 o -2 11 1 496.16 465.39 22.16 o -1 11 1 400.54 358.80 19.70 o 0 11 1 76.09 104.67 18.69 o 1 11 1 403.40 387.29 18.45 o 2 11 1 499.29 474.81 21.20 o 3 11 1 570.45 542.20 17.36 o 0 0 2 175.49 201.03 7.84 o 1 0 2 3324.24 3796.21 11.52 o 2 0 2 5804.23 6142.16 47.47 o 3 0 2 4.40 26.77 4.56 o 4 0 2 4537.63 4349.84 24.51 o 5 0 2 19554.53 19408.47 59.67 o 6 0 2 328.18 369.47 7.60 o 7 0 2 1074.61 1098.93 12.44 o 8 0 2 1454.95 1434.78 17.93 o 9 0 2 96.17 108.20 11.46 o 10 0 2 43.53 39.82 13.64 o -10 1 2 115.30 100.21 16.09 o -9 1 2 300.04 333.99 12.85 o -8 1 2 991.16 954.84 13.53 o -7 1 2 704.46 712.06 11.21 o -6 1 2 514.96 566.23 9.40 o -5 1 2 803.32 783.13 12.43 o -4 1 2 1235.83 1114.07 13.83 o -3 1 2 1486.86 1560.75 10.25 o -2 1 2 1083.32 1108.57 6.76 o -1 1 2 5463.48 5645.09 30.12 o 0 1 2 1.55 12.27 2.09 o 1 1 2 5447.69 5681.96 24.30 o 2 1 2 1065.77 1114.42 13.11 o 3 1 2 1522.13 1616.02 10.17 o 4 1 2 1200.75 1094.52 13.85 o 5 1 2 789.39 723.18 12.36 o 6 1 2 535.80 588.93 9.04 o 7 1 2 728.97 749.21 10.58 o 8 1 2 992.04 963.87 15.54 o 9 1 2 309.82 347.84 13.28 o 10 1 2 117.15 106.98 15.45 o -10 2 2 112.30 147.73 15.06 o -9 2 2 214.62 207.95 13.75 o -8 2 2 646.93 610.02 11.74 o -7 2 2 949.68 906.62 12.48 o -6 2 2 595.21 597.26 10.39 o -5 2 2 245.25 285.74 7.75 o -4 2 2 3130.56 3037.27 17.73 o -3 2 2 4846.98 4959.21 21.81 o -2 2 2 4268.41 4028.80 19.39 o -1 2 2 2846.63 2957.68 14.22 o 0 2 2 646.63 799.02 6.96 o 1 2 2 2868.98 2935.13 18.89 o 2 2 2 4240.98 4148.60 36.20 o 3 2 2 4905.54 5008.83 62.58 o 4 2 2 3160.40 3098.08 68.09 o 5 2 2 256.00 297.80 10.80 o 6 2 2 587.90 581.32 13.35 o 7 2 2 957.06 936.84 14.59 o 8 2 2 640.98 619.41 13.55 o 9 2 2 224.06 225.52 11.45 o 10 2 2 113.81 135.31 16.46 o -10 3 2 171.69 196.97 17.65 o -9 3 2 32.46 39.63 11.72 o -8 3 2 512.40 508.31 12.65 o -7 3 2 812.67 801.49 14.64 o -6 3 2 267.17 272.92 9.60 o -5 3 2 40.11 67.79 5.04 o -4 3 2 295.31 320.15 11.46 o -3 3 2 2955.53 2827.65 13.98 o -2 3 2 3065.79 2694.67 21.86 o -1 3 2 6899.01 7239.52 25.77 o 0 3 2 7978.50 8765.69 23.98 o 1 3 2 6826.88 7182.42 25.30 o 2 3 2 3111.79 2775.60 18.29 o 3 3 2 2887.88 2716.71 26.88 o 4 3 2 300.38 330.48 8.11 o 5 3 2 40.18 69.04 6.61 o 6 3 2 273.37 277.42 11.34 o 7 3 2 821.68 803.86 16.77 o 8 3 2 514.20 515.88 14.20 o 9 3 2 28.78 42.80 12.13 o 10 3 2 168.38 201.61 15.60 o -9 4 2 65.01 56.99 14.88 o -8 4 2 883.27 946.66 20.41 o -7 4 2 57.90 39.03 9.74 o -6 4 2 96.56 119.29 8.87 o -5 4 2 1185.32 1163.95 13.60 o -4 4 2 696.67 630.42 12.19 o -3 4 2 2883.53 2913.48 16.01 o -2 4 2 43.16 21.86 2.68 o -1 4 2 4452.07 4759.18 28.63 o 0 4 2 1476.30 1424.68 7.85 o 1 4 2 4527.43 4878.25 34.49 o 2 4 2 40.45 21.64 3.10 o 3 4 2 2866.27 2851.86 29.37 o 4 4 2 664.59 586.32 9.50 o 5 4 2 1200.07 1179.61 17.40 o 6 4 2 92.72 101.95 8.96 o 7 4 2 52.93 43.70 9.03 o 8 4 2 871.40 936.47 16.86 o 9 4 2 71.42 70.03 11.88 o -9 5 2 470.80 494.38 17.60 o -8 5 2 702.42 748.53 20.81 o -7 5 2 858.34 892.21 20.36 o -6 5 2 1140.49 1117.47 17.36 o -5 5 2 126.56 110.41 8.29 o -4 5 2 1579.45 1682.92 14.58 o -3 5 2 277.16 262.32 6.34 o -2 5 2 1993.42 1929.58 70.27 o -1 5 2 2396.95 2572.71 12.81 o 0 5 2 6164.32 6063.94 25.30 o 1 5 2 2417.32 2586.18 16.07 o 2 5 2 1990.61 2134.32 13.17 o 3 5 2 269.99 247.85 6.72 o 4 5 2 1582.95 1496.73 71.57 o 5 5 2 117.18 87.38 11.21 o 6 5 2 1160.34 1158.66 21.78 o 7 5 2 829.81 849.99 18.46 o 8 5 2 698.06 692.32 16.59 o 9 5 2 460.43 466.18 16.44 o -8 6 2 900.50 890.78 54.14 o -7 6 2 22.77 24.06 14.69 o -6 6 2 306.92 286.39 11.07 o -5 6 2 101.86 86.46 6.70 o -4 6 2 766.46 847.75 9.95 o -3 6 2 408.89 366.58 16.58 o -2 6 2 1598.10 1636.41 15.20 o -1 6 2 1734.45 1686.75 13.22 o 0 6 2 144.22 159.81 6.36 o 1 6 2 1735.85 1717.51 13.91 o 2 6 2 1590.77 1628.97 13.27 o 3 6 2 408.61 386.60 11.64 o 4 6 2 749.69 825.47 17.51 o 5 6 2 105.94 79.57 11.84 o 6 6 2 312.18 302.62 15.66 o 7 6 2 21.81 28.12 12.83 o 8 6 2 910.02 909.26 18.98 o -8 7 2 317.01 310.74 21.88 o -7 7 2 203.66 225.76 18.07 o -6 7 2 93.36 114.06 14.97 o -5 7 2 538.66 523.06 15.89 o -4 7 2 396.98 424.80 12.32 o -3 7 2 1218.68 1197.86 16.88 o -2 7 2 678.71 623.87 12.86 o -1 7 2 325.42 296.09 8.95 o 0 7 2 198.87 200.59 6.80 o 1 7 2 323.08 304.76 7.38 o 2 7 2 685.43 637.28 11.39 o 3 7 2 1228.97 1199.37 17.94 o 4 7 2 398.37 405.00 14.23 o 5 7 2 541.79 524.20 19.19 o 6 7 2 96.20 124.10 11.24 o 7 7 2 201.49 226.19 13.57 o 8 7 2 320.26 316.26 16.74 o -7 8 2 493.61 515.40 23.17 o -6 8 2 851.35 834.81 30.52 o -5 8 2 2464.83 2414.30 39.50 o -4 8 2 262.13 266.68 10.63 o -3 8 2 69.01 89.85 7.63 o -2 8 2 284.22 310.63 9.38 o -1 8 2 679.09 651.02 12.41 o 0 8 2 266.89 264.83 9.78 o 1 8 2 680.26 652.34 11.06 o 2 8 2 289.64 336.31 10.86 o 3 8 2 69.11 87.50 9.78 o 4 8 2 261.11 269.31 13.45 o 5 8 2 2411.32 2411.54 53.68 o 6 8 2 855.28 862.46 25.26 o 7 8 2 478.82 491.79 17.65 o -6 9 2 209.06 225.20 18.21 o -5 9 2 872.33 883.53 23.70 o -4 9 2 559.10 498.12 18.75 o -3 9 2 50.02 56.01 11.55 o -2 9 2 522.53 492.46 13.84 o -1 9 2 69.85 85.98 9.95 o 0 9 2 8.42 26.83 9.20 o 1 9 2 70.28 77.92 9.33 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