#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/24/2012408.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_2012408_Fobs loop_ _publ_author_name 'Yazicilar, Turan K.' 'Andac, Omer' 'Bekdemir, Yunus' 'Kutuk, Halil' 'Yilmaz, Veysel T.' 'Harrison, William T. A.' _publ_section_title ; Sodium p-nitrobenzoxasulfamate monohydrate ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m21 _journal_page_last m22 _journal_volume 58 _journal_year 2002 _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 99.677 _cell_angle_gamma 90.000 _cell_length_a 13.0610 _cell_length_b 6.8155 _cell_length_c 20.7293 _exptl_crystal_F_000 1040.00 _reflns_d_resolution_high 0.7691 _[local]_cod_data_source_file bm1465Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' conbt in C 2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 388.73 _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 80.47 85.30 4.63 o 4 0 0 19865.98 19631.12 145.11 o 6 0 0 121.84 263.56 29.42 o 8 0 0 3294.87 3528.01 31.82 o 10 0 0 258.25 263.23 12.66 o 12 0 0 5.99 14.54 7.72 o 14 0 0 2193.24 2166.72 74.15 o 16 0 0 178.92 161.74 26.37 o 1 1 0 15322.00 15015.22 154.61 o 3 1 0 634.95 617.20 9.40 o 5 1 0 9469.43 9848.01 64.88 o 7 1 0 505.37 482.81 9.17 o 9 1 0 1764.37 1723.68 19.02 o 11 1 0 935.22 1000.23 18.57 o 13 1 0 595.21 578.07 17.95 o 15 1 0 3.56 0.53 11.64 o 0 2 0 18901.81 18897.44 144.76 o 2 2 0 8095.34 7828.27 113.83 o 4 2 0 14934.92 15019.34 135.89 o 6 2 0 214.33 194.15 6.95 o 8 2 0 296.13 304.50 9.30 o 10 2 0 263.42 238.15 9.12 o 12 2 0 1019.24 1065.30 20.26 o 14 2 0 579.76 544.16 18.81 o 16 2 0 225.65 220.13 22.22 o 1 3 0 547.14 345.40 11.15 o 3 3 0 12259.48 13094.28 122.72 o 5 3 0 595.53 551.02 12.87 o 7 3 0 2631.36 2566.08 28.99 o 9 3 0 703.33 696.18 17.68 o 11 3 0 1.22 4.67 6.95 o 13 3 0 741.69 744.99 25.09 o 15 3 0 677.80 708.29 34.22 o 0 4 0 7755.25 8355.98 105.47 o 2 4 0 214.67 178.49 11.19 o 4 4 0 2274.79 2478.02 32.37 o 6 4 0 469.45 496.36 17.57 o 8 4 0 2.07 6.49 8.34 o 10 4 0 289.93 283.91 13.33 o 12 4 0 262.70 286.55 19.38 o 14 4 0 22.38 20.87 11.40 o 1 5 0 2532.47 2639.74 39.17 o 3 5 0 2588.31 2745.25 43.81 o 5 5 0 768.41 841.54 23.38 o 7 5 0 358.81 372.31 17.64 o 9 5 0 1113.52 1023.34 51.21 o 11 5 0 19.89 19.43 13.26 o 13 5 0 142.67 137.97 27.08 o 0 6 0 743.93 758.66 25.92 o 2 6 0 572.05 517.58 19.32 o 4 6 0 25.04 20.18 10.66 o 6 6 0 5.24 -3.30 9.69 o 8 6 0 1.88 5.25 10.33 o 10 6 0 0.06 -3.02 13.74 o 12 6 0 286.90 316.44 26.09 o 1 7 0 940.27 1040.10 22.99 o 3 7 0 555.37 569.89 21.41 o 5 7 0 100.24 101.31 16.34 o 7 7 0 25.69 43.87 13.72 o 9 7 0 131.59 105.29 27.43 o 0 8 0 1344.16 1492.15 64.41 o 2 8 0 472.74 435.98 26.52 o 4 8 0 180.94 192.06 20.58 o 6 8 0 331.12 365.60 26.12 o -15 1 1 169.18 175.99 27.87 o -13 1 1 458.87 441.68 15.88 o -11 1 1 287.88 298.28 11.08 o -9 1 1 42.15 54.78 5.99 o -7 1 1 6410.27 6311.47 80.14 o -5 1 1 1290.10 1351.36 28.06 o -3 1 1 78.68 172.95 10.30 o -1 1 1 4364.34 4430.31 84.82 o 1 1 1 34052.05 30491.88 137.34 o 3 1 1 7902.06 8208.35 93.99 o 5 1 1 8585.26 9268.00 140.82 o 7 1 1 0.46 9.29 4.25 o 9 1 1 280.70 299.23 8.51 o 11 1 1 2179.99 2131.69 29.22 o 13 1 1 571.63 588.93 16.10 o 15 1 1 68.05 72.37 14.35 o -16 2 1 8.94 9.73 18.67 o -14 2 1 44.76 55.77 11.13 o -12 2 1 896.53 863.88 21.00 o -10 2 1 575.42 542.39 12.21 o -8 2 1 1252.24 1281.86 15.95 o -6 2 1 4376.39 4659.17 43.01 o -4 2 1 162.99 242.46 7.10 o -2 2 1 3308.97 3155.70 23.01 o 0 2 1 136.78 187.85 11.38 o 2 2 1 6581.40 7057.15 111.04 o 4 2 1 4030.80 4182.99 47.15 o 6 2 1 1489.70 1474.48 23.61 o 8 2 1 9.88 29.03 6.25 o 10 2 1 156.61 156.73 9.42 o 12 2 1 7.02 13.79 6.65 o 14 2 1 96.36 106.48 13.05 o 16 2 1 2.22 25.67 13.36 o -15 3 1 34.31 35.38 14.12 o -13 3 1 89.54 84.18 11.78 o -11 3 1 12.87 17.84 7.60 o -9 3 1 2263.28 2240.11 25.44 o -7 3 1 21.82 28.77 6.84 o -5 3 1 534.87 547.74 11.45 o -3 3 1 3520.51 3390.52 38.60 o -1 3 1 6425.77 7015.55 141.01 o 1 3 1 82.31 81.54 7.64 o 3 3 1 1080.73 1154.09 19.32 o 5 3 1 4302.00 4395.20 50.11 o 7 3 1 146.75 160.64 10.35 o 9 3 1 646.17 621.91 17.24 o 11 3 1 253.08 259.76 12.77 o 13 3 1 550.11 601.21 23.61 o 15 3 1 125.02 151.82 15.44 o -14 4 1 406.83 440.98 29.41 o -12 4 1 1.52 6.76 9.53 o -10 4 1 590.64 575.58 17.35 o -8 4 1 9667.08 9699.09 65.05 o -6 4 1 62.71 72.28 10.67 o -4 4 1 2832.38 2777.27 34.21 o -2 4 1 1257.21 1255.75 22.62 o 0 4 1 7609.64 7861.58 87.43 o 2 4 1 1520.15 1630.70 49.11 o 4 4 1 9561.88 10377.03 131.59 o 6 4 1 3002.90 2933.28 37.81 o 8 4 1 2537.08 2436.72 32.51 o 10 4 1 222.99 230.22 12.50 o 12 4 1 695.70 733.00 25.57 o 14 4 1 39.67 35.21 11.67 o -13 5 1 83.47 87.12 13.74 o -11 5 1 229.92 250.66 21.39 o -9 5 1 707.49 724.43 26.83 o -7 5 1 1076.28 1054.67 25.90 o -5 5 1 324.73 304.45 15.72 o -3 5 1 1189.99 1189.10 57.78 o -1 5 1 1.28 -1.61 9.64 o 1 5 1 1273.82 1265.21 24.85 o 3 5 1 4516.86 4421.66 62.63 o 5 5 1 3528.97 3681.24 113.89 o 7 5 1 309.35 295.28 16.05 o 9 5 1 171.33 183.05 14.31 o 11 5 1 46.45 40.58 14.57 o 13 5 1 133.61 135.83 18.96 o -12 6 1 51.70 67.21 17.58 o -10 6 1 146.86 128.42 18.47 o -8 6 1 554.87 548.27 21.60 o -6 6 1 1814.88 1856.70 35.71 o -4 6 1 63.21 67.00 11.45 o -2 6 1 3735.03 3760.11 47.37 o 0 6 1 204.11 216.03 11.74 o 2 6 1 710.43 762.16 22.29 o 4 6 1 2428.65 2428.23 38.68 o 6 6 1 43.28 52.84 13.66 o 8 6 1 73.48 76.03 12.25 o 10 6 1 35.79 55.32 11.86 o 12 6 1 939.19 1029.87 41.21 o -9 7 1 223.30 263.87 26.54 o -7 7 1 338.08 400.14 25.94 o -5 7 1 24.52 25.73 13.07 o -3 7 1 25.87 19.74 10.65 o -1 7 1 1280.21 1234.71 41.72 o 1 7 1 347.62 348.22 17.54 o 3 7 1 51.01 70.15 15.42 o 5 7 1 194.03 183.54 23.36 o 7 7 1 480.56 476.02 27.48 o 9 7 1 257.94 245.82 42.47 o -6 8 1 67.39 78.69 17.12 o -4 8 1 264.73 293.47 22.65 o -2 8 1 0.96 0.36 12.54 o 0 8 1 711.70 716.71 32.72 o 2 8 1 33.29 38.31 13.76 o 4 8 1 30.43 26.23 13.26 o 6 8 1 4.15 11.92 14.32 o -16 0 2 50.19 32.56 18.58 o -12 0 2 2294.84 2308.69 33.95 o -10 0 2 1084.01 1084.08 17.79 o -8 0 2 297.47 598.07 172.80 o -6 0 2 776.86 635.97 16.53 o -4 0 2 151110.53 136671.34 599.26 o -2 0 2 8534.41 8850.73 46.77 o 0 0 2 1354.01 1044.67 268.01 o 2 0 2 25129.20 23558.48 474.70 o 4 0 2 28531.66 26701.51 362.24 o 6 0 2 7977.48 8160.32 198.02 o 8 0 2 1153.01 1175.69 50.97 o 10 0 2 3566.92 3653.63 205.01 o 12 0 2 1450.33 1409.99 35.87 o 14 0 2 200.83 230.98 14.55 o 16 0 2 6.58 -8.49 17.52 o -15 1 2 86.21 68.27 14.45 o -13 1 2 5.51 -1.50 7.07 o -11 1 2 0.26 2.61 6.14 o -9 1 2 872.72 906.52 14.77 o -7 1 2 301.28 270.91 7.39 o -5 1 2 569.04 502.11 7.84 o -3 1 2 37739.10 37546.91 170.34 o -1 1 2 154.59 170.50 3.23 o 1 1 2 6025.39 6296.09 42.32 o 3 1 2 227.76 260.19 7.04 o 5 1 2 9537.16 9642.39 210.44 o 7 1 2 751.19 798.20 10.93 o 9 1 2 49.84 94.27 14.80 o 11 1 2 1.93 2.49 6.25 o 13 1 2 17.92 19.91 6.92 o 15 1 2 24.01 23.18 8.91 o -16 2 2 112.15 142.13 18.39 o -14 2 2 341.68 347.01 25.66 o -12 2 2 29.25 30.95 9.77 o -10 2 2 4293.94 4205.29 40.67 o -8 2 2 0.38 4.16 5.80 o -6 2 2 109.63 118.77 6.62 o -4 2 2 3031.21 3520.36 34.84 o -2 2 2 14528.63 14552.67 158.90 o 0 2 2 282.95 321.80 12.58 o 2 2 2 1116.83 1330.08 17.06 o 4 2 2 6756.98 6118.57 33.90 o 6 2 2 1447.75 1604.41 19.07 o 8 2 2 4207.75 4243.67 34.40 o 10 2 2 0.12 6.34 6.55 o 12 2 2 2703.97 2741.66 33.19 o 14 2 2 7.09 9.30 7.97 o 16 2 2 90.41 80.43 15.92 o -15 3 2 487.32 545.01 29.95 o -13 3 2 41.54 40.49 10.54 o -11 3 2 539.76 522.88 16.27 o -9 3 2 817.25 818.05 16.16 o -7 3 2 2819.56 2906.09 26.84 o -5 3 2 11.44 24.13 5.53 o -3 3 2 1672.97 1824.76 33.75 o -1 3 2 6990.33 6450.50 75.72 o 1 3 2 1322.56 1456.83 19.94 o 3 3 2 16090.84 16626.13 85.28 o 5 3 2 1379.63 1434.70 40.36 o 7 3 2 476.66 422.73 13.66 o 9 3 2 708.73 755.40 16.88 o 11 3 2 901.50 861.40 22.77 o 13 3 2 6.22 5.24 9.42 o 15 3 2 273.47 279.00 18.89 o -14 4 2 0.44 3.07 10.37 o -12 4 2 142.63 139.63 13.72 o -10 4 2 472.29 522.35 20.25 o -8 4 2 44.89 52.80 8.16 o -6 4 2 28.10 31.65 8.84 o -4 4 2 2.27 13.52 9.18 o -2 4 2 211.12 250.13 12.41 o 0 4 2 1225.14 1038.82 19.40 o 2 4 2 3862.97 3921.38 68.51 o 4 4 2 21.76 36.66 10.36 o 6 4 2 13.40 15.12 10.31 o 8 4 2 157.66 139.86 12.84 o 10 4 2 155.42 147.13 10.71 o 12 4 2 15.10 13.49 9.59 o 14 4 2 76.84 81.89 13.64 o -13 5 2 104.69 106.17 14.33 o -11 5 2 26.60 36.68 10.19 o -9 5 2 148.01 157.09 13.21 o -7 5 2 540.87 559.54 19.38 o -5 5 2 600.81 609.41 20.35 o -3 5 2 2552.38 2594.29 48.14 o -1 5 2 1883.41 1852.01 39.40 o 1 5 2 131.76 132.27 12.29 o 3 5 2 632.96 628.75 19.68 o 5 5 2 4693.83 4714.88 51.62 o 7 5 2 14.34 8.04 9.92 o 9 5 2 332.74 270.12 16.00 o 11 5 2 205.72 221.88 15.85 o 13 5 2 16.18 -12.31 12.66 o -12 6 2 0.01 13.68 15.21 o -10 6 2 10.51 2.12 14.38 o -8 6 2 687.75 717.42 24.55 o -6 6 2 58.39 51.13 11.21 o -4 6 2 627.69 576.52 20.26 o -2 6 2 268.57 249.68 15.33 o 0 6 2 141.71 143.55 14.21 o 2 6 2 41.75 42.26 10.96 o 4 6 2 349.44 343.07 17.21 o 6 6 2 1130.48 1110.35 38.81 o 8 6 2 8.30 27.28 10.69 o 10 6 2 528.77 548.75 22.90 o 12 6 2 9.54 6.55 23.89 o -9 7 2 118.94 134.49 19.89 o -7 7 2 61.41 75.30 12.69 o -5 7 2 1.94 -5.52 10.09 o -3 7 2 223.56 269.74 16.28 o -1 7 2 616.63 570.31 21.27 o 1 7 2 37.57 34.49 10.49 o 3 7 2 1279.17 1243.89 39.17 o 5 7 2 81.11 83.44 15.51 o 7 7 2 17.75 3.43 13.58 o 9 7 2 98.59 56.73 16.17 o -6 8 2 79.77 71.32 15.84 o -4 8 2 487.08 503.70 28.33 o -2 8 2 568.92 564.44 29.51 o 0 8 2 21.95 12.20 12.72 o 2 8 2 159.85 144.12 18.70 o 4 8 2 187.05 258.37 22.49 o 6 8 2 19.58 21.70 14.93 o -15 1 3 81.24 81.55 14.49 o -13 1 3 141.40 123.22 15.87 o -11 1 3 2701.21 2734.46 30.98 o -9 1 3 3699.17 3780.92 35.83 o -7 1 3 4823.11 4786.87 28.93 o -5 1 3 65.51 19.97 4.26 o -3 1 3 91473.26 85041.70 623.63 o -1 1 3 123.43 107.63 3.21 o 1 1 3 11628.63 11438.15 91.08 o 3 1 3 536.29 463.34 13.76 o 5 1 3 725.93 923.23 64.81 o 7 1 3 23.10 39.76 5.90 o 9 1 3 94.77 113.29 8.21 o 11 1 3 4659.18 4521.46 40.32 o 13 1 3 355.28 373.87 13.66 o 15 1 3 684.94 685.20 21.67 o -16 2 3 424.64 453.65 28.65 o -14 2 3 31.58 38.15 15.04 o -12 2 3 18.20 11.32 9.55 o -10 2 3 1169.78 1228.86 18.52 o -8 2 3 131.91 134.64 7.88 o -6 2 3 68.24 58.68 5.79 o -4 2 3 1800.82 1579.73 22.24 o -2 2 3 2091.88 1928.64 27.97 o 0 2 3 5556.09 5581.51 84.85 o 2 2 3 381.92 346.82 8.74 o 4 2 3 264.73 355.81 10.22 o 6 2 3 435.30 461.20 12.94 o 8 2 3 929.10 969.01 17.29 o 10 2 3 1049.78 1066.41 19.71 o 12 2 3 586.85 583.21 16.17 o 14 2 3 135.23 142.78 11.70 o -15 3 3 27.43 44.98 15.06 o -13 3 3 91.81 110.86 12.56 o -11 3 3 251.87 256.87 12.65 o -9 3 3 226.64 236.85 10.13 o -7 3 3 68.75 73.83 8.85 o -5 3 3 702.46 692.76 13.12 o -3 3 3 4625.85 4904.22 50.10 o -1 3 3 2964.17 3320.11 32.06 o 1 3 3 23782.92 24776.06 351.36 o 3 3 3 61.79 41.12 8.29 o 5 3 3 1.27 12.68 8.35 o 7 3 3 183.71 152.85 9.22 o 9 3 3 93.03 95.60 8.42 o 11 3 3 163.20 148.26 9.77 o 13 3 3 217.31 222.97 16.78 o 15 3 3 297.57 311.00 19.95 o -14 4 3 9.46 10.32 10.78 o -12 4 3 1507.15 1426.97 38.47 o -10 4 3 19.90 12.25 7.95 o -8 4 3 304.03 279.25 11.01 o -6 4 3 652.03 586.97 15.68 o -4 4 3 6534.89 6332.60 122.22 o -2 4 3 1488.84 1523.92 26.46 o 0 4 3 2561.70 2863.42 35.66 o 2 4 3 12847.81 13289.78 138.33 o 4 4 3 135.51 102.16 11.28 o 6 4 3 45.04 18.41 10.89 o 8 4 3 10.77 7.92 9.37 o 10 4 3 1221.13 1202.46 28.58 o 12 4 3 504.39 536.13 18.74 o 14 4 3 733.49 775.14 28.65 o -13 5 3 168.99 174.55 15.98 o -11 5 3 0.06 -1.93 9.79 o -9 5 3 150.12 144.05 19.38 o -7 5 3 459.55 436.87 18.21 o -5 5 3 604.14 573.58 19.52 o -3 5 3 696.50 676.47 20.31 o -1 5 3 1144.78 1121.94 19.64 o 1 5 3 936.16 933.27 23.69 o 3 5 3 763.82 710.13 20.41 o 5 5 3 1322.52 1304.83 27.77 o 7 5 3 678.55 715.44 29.58 o 9 5 3 593.75 626.34 22.22 o 11 5 3 0.13 0.66 8.67 o 13 5 3 96.55 94.08 18.49 o -12 6 3 1.13 6.57 15.33 o -10 6 3 1129.50 1203.15 40.71 o -8 6 3 7.14 -0.07 10.95 o -6 6 3 124.86 105.23 12.05 o -4 6 3 1079.51 1113.10 26.82 o -2 6 3 839.05 848.88 23.67 o 0 6 3 5481.87 5514.54 72.96 o 2 6 3 2.68 -4.46 9.52 o 4 6 3 21.65 17.31 9.78 o 6 6 3 7.28 7.61 12.85 o 8 6 3 229.93 249.16 19.95 o 10 6 3 122.75 150.41 18.42 o -9 7 3 320.57 361.10 25.88 o -7 7 3 434.32 489.34 21.53 o -5 7 3 1365.66 1341.39 34.78 o -3 7 3 49.26 63.46 11.61 o -1 7 3 130.15 125.61 12.97 o 1 7 3 267.37 276.12 16.57 o 3 7 3 1253.32 1222.10 38.91 o 5 7 3 162.14 122.05 16.98 o 7 7 3 86.41 134.23 17.96 o 9 7 3 1267.89 1348.18 55.48 o -6 8 3 7.57 17.26 13.66 o -4 8 3 200.67 199.04 20.08 o -2 8 3 10.20 15.45 10.96 o 0 8 3 2.65 10.92 9.94 o 2 8 3 560.70 592.44 24.19 o 4 8 3 2.10 -4.49 13.44 o 6 8 3 24.19 20.66 21.59 o -16 0 4 84.75 69.90 21.59 o -14 0 4 123.75 122.28 23.36 o -12 0 4 1659.85 1740.78 61.94 o -10 0 4 5338.28 5466.67 38.78 o -8 0 4 16888.11 18100.97 98.43 o -6 0 4 5579.54 5476.91 34.25 o -4 0 4 30149.46 32489.79 176.54 o -2 0 4 3593.97 3662.16 48.32 o 0 0 4 5937.65 6053.17 58.40 o 2 0 4 6393.49 6389.26 104.94 o 4 0 4 9333.64 9906.30 69.99 o 6 0 4 2061.29 2118.63 33.47 o 8 0 4 1359.82 1275.69 28.52 o 10 0 4 1841.97 1789.25 108.65 o 12 0 4 25.46 33.86 14.86 o 14 0 4 1153.41 1142.77 34.76 o 16 0 4 539.14 574.42 44.42 o -15 1 4 33.55 39.64 13.57 o -13 1 4 56.08 55.68 20.44 o -11 1 4 239.51 270.59 12.31 o -9 1 4 144.82 150.21 7.74 o -7 1 4 22806.86 23204.10 148.31 o -5 1 4 40.71 37.43 4.15 o -3 1 4 129.42 197.20 4.35 o -1 1 4 980.57 1018.94 8.59 o 1 1 4 5152.53 5216.63 55.05 o 3 1 4 985.03 1085.83 26.60 o 5 1 4 907.72 864.68 14.65 o 7 1 4 1701.60 1771.98 31.61 o 9 1 4 113.95 111.20 8.52 o 11 1 4 173.60 181.67 9.99 o 13 1 4 0.15 -2.96 6.24 o 15 1 4 205.76 206.63 13.79 o -16 2 4 9.88 18.21 13.66 o -14 2 4 53.97 98.49 36.28 o -12 2 4 659.65 640.91 25.52 o -10 2 4 4062.41 4080.06 76.55 o -8 2 4 722.35 715.60 13.31 o -6 2 4 109.28 68.70 5.88 o -4 2 4 3687.50 3988.15 51.75 o -2 2 4 6482.11 6450.41 84.15 o 0 2 4 4227.16 3767.29 24.71 o 2 2 4 25.50 3.50 4.10 o 4 2 4 910.00 1160.13 22.85 o 6 2 4 69.19 73.71 6.47 o 8 2 4 4665.44 4623.58 37.69 o 10 2 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