#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/05/2210519.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_2210519_Fobs loop_ _publ_author_name 'Klap\"otke, Thomas M.' 'Krumm, Burkhard' 'Scherr, Matthias' _publ_section_title ; Bis[acetonitrilesilver(I)] hexafluorosilicate ; _journal_coeditor_code BT2180 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2634 _journal_page_last m2635 _journal_volume 62 _journal_year 2006 _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 91.378 _cell_angle_gamma 90.000 _cell_length_a 8.8952 _cell_length_b 5.6792 _cell_length_c 10.1049 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8110 _[local]_cod_data_source_file bt2180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' bx088 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 211.60 _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 2 0 0 595.29 780.15 14.41 o 3 0 0 7231.12 8425.82 74.19 o 4 0 0 6449.37 7108.68 40.14 o 5 0 0 396.07 496.39 17.27 o 6 0 0 11816.33 14544.01 179.62 o 7 0 0 9167.88 11061.39 200.07 o 8 0 0 2505.40 2499.62 82.33 o 9 0 0 299.48 392.83 16.41 o 10 0 0 1136.52 1272.51 27.64 o 1 1 0 55.10 55.94 4.03 o 2 1 0 285.96 303.02 14.43 o 3 1 0 668.97 664.16 7.46 o 4 1 0 277.51 246.50 6.07 o 5 1 0 52.88 39.54 4.19 o 6 1 0 10.94 15.77 3.73 o 7 1 0 0.20 4.58 2.50 o 8 1 0 55.33 58.40 5.19 o 9 1 0 51.84 34.71 6.42 o 10 1 0 9.13 8.69 5.68 o 0 2 0 40154.54 37113.59 862.71 o 1 2 0 3313.98 2897.57 84.79 o 2 2 0 1274.00 1469.56 94.03 o 3 2 0 12217.36 13423.34 1157.33 o 4 2 0 8494.88 9520.41 674.38 o 5 2 0 0.29 17.41 13.44 o 6 2 0 6882.48 7987.36 99.55 o 7 2 0 6759.38 7440.37 248.85 o 8 2 0 2343.22 2286.74 153.82 o 9 2 0 90.48 173.13 40.89 o 10 2 0 726.41 827.79 65.13 o 1 3 0 4.33 10.24 2.24 o 2 3 0 6.37 14.68 4.73 o 3 3 0 29.75 38.80 5.28 o 4 3 0 154.29 160.10 7.57 o 5 3 0 561.23 545.68 12.82 o 6 3 0 374.30 355.72 14.32 o 7 3 0 246.50 264.16 15.68 o 8 3 0 68.21 50.81 7.28 o 9 3 0 141.12 115.63 11.71 o 0 4 0 11866.47 10905.10 84.18 o 1 4 0 2535.16 2238.61 28.94 o 2 4 0 12.08 11.19 3.67 o 3 4 0 2754.36 2662.87 117.80 o 4 4 0 2723.79 2615.29 104.15 o 5 4 0 61.80 65.58 8.95 o 6 4 0 1782.58 1529.16 73.70 o 7 4 0 2177.29 1909.96 69.69 o 8 4 0 767.39 650.44 44.87 o 9 4 0 96.02 69.06 13.27 o 1 5 0 234.40 231.24 8.11 o 2 5 0 473.22 456.90 20.79 o 3 5 0 368.47 376.38 13.21 o 4 5 0 0.25 4.01 3.96 o 5 5 0 104.94 92.83 10.52 o 6 5 0 30.14 22.67 7.35 o 7 5 0 10.09 18.32 9.98 o 0 6 0 1804.62 1649.14 39.21 o 1 6 0 406.31 373.74 16.75 o 2 6 0 11.30 10.74 4.37 o 3 6 0 582.77 540.55 14.16 o 4 6 0 554.62 481.78 16.37 o 5 6 0 6.37 16.57 7.37 o -10 1 1 351.09 392.36 16.83 o -9 1 1 1002.97 1236.79 58.71 o -8 1 1 5188.71 6131.90 124.20 o -7 1 1 194.67 214.38 7.88 o -6 1 1 1633.20 1958.31 76.69 o -5 1 1 18762.84 21046.17 983.72 o -4 1 1 18880.13 20986.62 639.07 o -3 1 1 2.99 7.94 3.63 o -2 1 1 8295.25 9116.26 643.99 o -1 1 1 6417.29 6303.20 436.82 o 0 1 1 3536.43 3648.41 25.84 o 1 1 1 12210.22 13915.46 740.10 o 2 1 1 22949.26 22845.69 1328.42 o 3 1 1 17028.90 17497.05 756.98 o 4 1 1 609.19 671.64 8.90 o 5 1 1 1931.80 2898.04 293.19 o 6 1 1 3119.09 3806.81 80.85 o 7 1 1 1386.79 1536.84 31.99 o 8 1 1 1332.17 1486.03 56.32 o 9 1 1 4271.54 4721.59 260.75 o 10 1 1 2149.37 2248.38 111.36 o -10 2 1 26.48 20.27 11.21 o -9 2 1 88.16 67.99 8.86 o -8 2 1 51.99 51.94 9.12 o -7 2 1 9.39 11.45 5.57 o -6 2 1 0.24 4.04 2.03 o -5 2 1 1.75 4.61 2.06 o -4 2 1 228.37 232.29 5.27 o -3 2 1 1430.05 1430.21 28.03 o -2 2 1 2115.06 2071.66 45.24 o -1 2 1 1724.74 1624.19 27.68 o 0 2 1 167.01 197.63 6.11 o 1 2 1 68.41 72.26 4.13 o 2 2 1 0.76 3.70 1.34 o 3 2 1 650.43 629.10 15.33 o 4 2 1 1618.02 1703.03 32.91 o 5 2 1 515.90 517.22 8.31 o 6 2 1 25.84 26.75 3.98 o 7 2 1 97.27 83.56 7.89 o 8 2 1 123.35 94.46 9.24 o 9 2 1 12.20 9.92 5.99 o 10 2 1 56.22 40.01 9.96 o -9 3 1 538.85 521.68 19.95 o -8 3 1 2808.10 2929.17 135.24 o -7 3 1 214.46 220.78 17.75 o -6 3 1 542.55 578.60 87.93 o -5 3 1 7730.09 8048.36 665.15 o -4 3 1 8247.49 8528.01 854.81 o -3 3 1 138.91 254.26 49.79 o -2 3 1 3730.23 3867.59 177.88 o -1 3 1 5669.58 5443.33 200.49 o 0 3 1 2290.63 2313.20 136.47 o 1 3 1 3309.25 3173.01 72.05 o 2 3 1 9480.62 8764.45 369.51 o 3 3 1 7722.16 7999.24 334.59 o 4 3 1 196.30 201.53 17.92 o 5 3 1 1832.77 2017.23 195.61 o 6 3 1 2692.89 2993.27 248.75 o 7 3 1 912.31 1147.95 148.50 o 8 3 1 739.95 666.87 33.78 o 9 3 1 2387.12 2300.58 337.76 o -8 4 1 0.17 8.64 5.97 o -7 4 1 117.29 114.19 12.64 o -6 4 1 284.10 303.42 15.07 o -5 4 1 173.67 161.95 11.96 o -4 4 1 2.33 4.89 3.14 o -3 4 1 410.32 435.22 20.07 o -2 4 1 417.57 456.71 11.24 o -1 4 1 126.72 116.83 6.00 o 0 4 1 1121.40 1144.60 12.58 o 1 4 1 634.76 643.60 9.19 o 2 4 1 151.45 157.28 4.77 o 3 4 1 299.30 292.92 10.00 o 4 4 1 1205.03 1215.76 20.75 o 5 4 1 462.36 446.73 12.60 o 6 4 1 47.31 61.27 8.68 o 7 4 1 127.33 116.85 17.05 o 8 4 1 207.88 193.52 19.13 o -7 5 1 89.64 76.84 10.78 o -6 5 1 129.35 113.20 11.49 o -5 5 1 2131.03 2083.49 69.46 o -4 5 1 2407.04 2397.27 220.97 o -3 5 1 116.92 102.23 8.66 o -2 5 1 1005.66 987.36 51.43 o -1 5 1 2082.32 1966.41 22.45 o 0 5 1 978.60 901.31 11.65 o 1 5 1 544.63 463.96 14.09 o 2 5 1 2872.05 2514.15 55.38 o 3 5 1 2353.37 2462.94 231.04 o 4 5 1 55.26 85.81 22.73 o 5 5 1 690.24 654.69 20.18 o 6 5 1 1053.51 963.23 30.81 o 7 5 1 243.11 248.16 17.07 o -5 6 1 37.87 42.60 9.08 o -4 6 1 33.13 26.71 7.89 o -3 6 1 287.27 308.73 17.12 o -2 6 1 149.43 144.64 9.01 o -1 6 1 6.57 12.93 5.94 o 0 6 1 645.83 674.03 19.50 o 1 6 1 329.90 344.62 11.77 o 2 6 1 129.72 130.22 8.97 o 3 6 1 42.74 36.47 5.95 o 4 6 1 284.33 241.98 16.74 o 5 6 1 95.95 93.80 12.13 o -10 0 2 1230.43 1634.31 33.55 o -9 0 2 3289.94 4014.32 87.82 o -8 0 2 1182.81 1304.62 27.42 o -7 0 2 1616.32 1801.14 77.36 o -6 0 2 4753.78 4937.07 120.53 o -5 0 2 5959.84 5708.68 168.12 o -4 0 2 478.45 562.20 28.66 o -3 0 2 9824.52 13339.28 357.10 o -2 0 2 23445.93 19698.48 1318.44 o -1 0 2 17881.20 15786.69 379.67 o 1 0 2 6762.25 6722.65 112.61 o 2 0 2 10588.97 9335.39 692.77 o 3 0 2 3.53 10.34 2.90 o 4 0 2 21074.83 22982.87 1082.28 o 5 0 2 22095.98 18611.79 3384.41 o 6 0 2 2454.39 2371.18 53.32 o 7 0 2 151.82 179.02 10.15 o 8 0 2 5804.45 6460.45 401.34 o 9 0 2 1424.85 1347.07 34.84 o 10 0 2 161.67 231.23 12.79 o -10 1 2 1.03 7.48 5.67 o -9 1 2 6.70 6.21 3.18 o -8 1 2 122.27 104.38 8.00 o -7 1 2 82.21 89.11 7.48 o -6 1 2 16.47 15.68 3.20 o -5 1 2 175.38 166.58 5.80 o -4 1 2 500.87 492.72 10.30 o -3 1 2 121.41 117.65 6.30 o -2 1 2 20.73 26.48 4.76 o -1 1 2 40.96 51.18 3.91 o 0 1 2 198.39 222.40 4.60 o 1 1 2 68.15 73.78 4.08 o 2 1 2 0.27 5.76 1.75 o 3 1 2 93.06 74.26 3.28 o 4 1 2 393.39 359.46 8.70 o 5 1 2 492.53 465.59 8.82 o 6 1 2 340.20 340.81 8.73 o 7 1 2 201.13 204.12 6.81 o 8 1 2 89.64 84.76 6.95 o 9 1 2 19.59 21.19 4.71 o 10 1 2 7.98 9.59 5.81 o -10 2 2 1415.82 1331.56 106.65 o -9 2 2 3727.76 3859.29 179.93 o -8 2 2 2000.03 2118.79 131.44 o -7 2 2 302.83 394.24 117.95 o -6 2 2 1877.02 1962.96 125.23 o -5 2 2 2041.47 2190.84 145.80 o -4 2 2 47.96 55.39 7.12 o -3 2 2 9176.69 9285.73 758.10 o -2 2 2 15038.87 13748.29 1053.15 o -1 2 2 7394.56 7374.05 508.38 o 0 2 2 3820.03 4006.10 263.59 o 1 2 2 12348.07 11341.24 797.99 o 2 2 2 12555.13 13211.54 794.55 o 3 2 2 666.52 805.18 32.19 o 4 2 2 7993.13 8134.69 384.04 o 5 2 2 10367.00 10844.07 626.05 o 6 2 2 943.99 997.73 69.49 o 7 2 2 224.80 247.60 23.95 o 8 2 2 4102.61 4623.72 402.12 o 9 2 2 930.52 880.94 69.76 o 10 2 2 163.54 170.87 19.96 o -9 3 2 1.06 11.71 7.22 o -8 3 2 426.15 392.06 23.83 o -7 3 2 390.12 363.03 18.10 o -6 3 2 297.27 285.41 20.86 o -5 3 2 43.78 48.98 7.77 o -4 3 2 177.09 181.19 5.18 o -3 3 2 182.63 161.59 13.21 o -2 3 2 2121.80 2122.50 52.78 o -1 3 2 2535.76 2496.71 36.85 o 0 3 2 2674.52 2639.75 31.48 o 1 3 2 6.40 6.53 2.00 o 2 3 2 37.70 41.02 3.86 o 3 3 2 85.96 82.68 4.27 o 4 3 2 4.75 7.37 2.97 o 5 3 2 79.60 73.73 6.54 o 6 3 2 72.39 71.20 6.68 o 7 3 2 30.09 19.95 5.08 o 8 3 2 0.01 5.19 4.36 o 9 3 2 41.96 36.22 9.00 o -8 4 2 794.17 851.39 71.42 o -7 4 2 272.17 259.48 19.96 o -6 4 2 1499.50 1615.26 147.19 o -5 4 2 1236.17 1380.79 177.03 o -4 4 2 47.35 73.38 23.99 o -3 4 2 4373.77 4770.27 286.45 o -2 4 2 7207.86 7187.07 268.85 o -1 4 2 3476.52 3713.13 247.91 o 0 4 2 222.87 199.84 16.26 o 1 4 2 1592.50 1866.54 174.67 o 2 4 2 964.85 1186.18 186.05 o 3 4 2 345.47 310.44 9.86 o 4 4 2 5257.76 5674.73 272.04 o 5 4 2 5306.79 6401.27 290.07 o 6 4 2 726.63 894.41 59.53 o 7 4 2 23.28 12.34 6.23 o 8 4 2 1391.01 1435.96 47.87 o -7 5 2 103.94 106.77 12.18 o -6 5 2 20.73 20.56 7.52 o -5 5 2 444.29 407.08 17.13 o -4 5 2 1006.25 1061.18 27.28 o -3 5 2 355.72 375.61 13.35 o -2 5 2 5.34 8.26 4.51 o -1 5 2 69.76 71.78 6.44 o 0 5 2 274.19 294.28 9.27 o 1 5 2 199.90 190.00 9.21 o 2 5 2 395.69 376.03 11.42 o 3 5 2 443.95 450.47 18.38 o 4 5 2 44.20 48.14 6.88 o 5 5 2 43.54 37.08 7.19 o 6 5 2 190.90 169.05 13.97 o 7 5 2 133.74 111.22 12.86 o -5 6 2 235.96 203.77 14.95 o -4 6 2 45.16 43.71 9.33 o -3 6 2 1227.01 1206.66 36.16 o -2 6 2 1705.39 1683.49 31.25 o -1 6 2 463.09 487.55 70.15 o 0 6 2 208.33 184.16 14.06 o 1 6 2 743.10 719.29 36.24 o 2 6 2 477.58 454.29 25.99 o 3 6 2 20.58 16.32 4.91 o 4 6 2 934.30 794.87 24.47 o 5 6 2 1046.64 996.50 65.53 o -10 1 3 1227.24 1227.48 26.74 o -9 1 3 556.89 572.02 18.78 o -8 1 3 1280.48 1386.46 139.39 o -7 1 3 5996.32 6447.85 471.46 o -6 1 3 7350.28 7808.59 528.52 o -5 1 3 1.46 7.80 3.03 o -4 1 3 10338.13 10772.35 846.15 o -3 1 3 15222.91 15697.23 1013.09 o -2 1 3 1943.27 1828.11 91.13 o -1 1 3 3240.87 3119.67 225.97 o 0 1 3 44772.56 39733.55 1800.42 o 1 1 3 4051.57 3565.70 95.65 o 2 1 3 845.45 1017.57 71.42 o 3 1 3 11845.02 12587.40 472.71 o 4 1 3 9869.94 10347.52 358.05 o 5 1 3 194.41 189.05 6.37 o 6 1 3 4330.25 4957.48 388.85 o 7 1 3 4825.48 5025.56 349.02 o 8 1 3 2034.62 1978.70 133.10 o 9 1 3 77.74 100.62 15.50 o 10 1 3 749.37 728.83 51.11 o -10 2 3 20.61 15.12 7.82 o -9 2 3 65.57 57.52 11.78 o -8 2 3 37.89 41.42 8.92 o -7 2 3 80.10 62.64 8.91 o -6 2 3 59.17 49.99 6.05 o -5 2 3 103.89 96.50 7.33 o -4 2 3 51.73 52.41 5.04 o -3 2 3 0.14 6.01 2.19 o -2 2 3 7.78 8.27 3.13 o -1 2 3 0.54 2.94 1.97 o 0 2 3 6.27 14.78 3.85 o 1 2 3 111.74 112.86 5.03 o 2 2 3 336.31 352.03 7.42 o 3 2 3 590.47 589.04 10.76 o 4 2 3 39.43 40.97 4.51 o 5 2 3 84.37 75.88 4.89 o 6 2 3 82.51 74.30 5.88 o 7 2 3 40.03 30.04 4.77 o 8 2 3 119.62 110.49 9.29 o 9 2 3 143.74 139.93 10.47 o 10 2 3 25.11 23.60 7.31 o -9 3 3 140.87 131.05 13.28 o -8 3 3 1101.62 1022.21 64.03 o -7 3 3 3929.22 4193.10 312.62 o -6 3 3 4599.10 5091.14 395.92 o -5 3 3 101.37 105.08 13.05 o -4 3 3 2607.21 2944.79 226.89 o -3 3 3 3580.05 3971.93 313.35 o -2 3 3 27.96 28.85 4.91 o -1 3 3 3624.13 3878.60 309.74 o 0 3 3 21481.89 19652.31 1485.56 o 1 3 3 5897.54 6066.15 452.06 o 2 3 3 149.20 181.48 12.58 o 3 3 3 2540.30 2749.72 170.36 o 4 3 3 2807.38 3082.93 113.15 o 5 3 3 5.17 24.01 7.44 o 6 3 3 3040.77 3484.50 194.07 o 7 3 3 3800.97 4205.48 232.28 o 8 3 3 1814.90 1893.45 114.04 o 9 3 3 2.46 10.27 6.31 o -8 4 3 107.58 104.27 12.33 o -7 4 3 64.60 59.88 10.56 o -6 4 3 65.44 58.08 9.73 o -5 4 3 149.02 137.95 12.58 o -4 4 3 22.53 21.49 6.18 o -3 4 3 131.64 114.20 11.16 o -2 4 3 262.03 260.81 8.91 o -1 4 3 286.64 310.12 10.20 o 0 4 3 60.29 45.45 5.17 o 1 4 3 35.18 40.01 5.41 o 2 4 3 193.17 206.18 10.51 o 3 4 3 230.66 230.03 10.77 o 4 4 3 24.28 19.44 5.21 o 5 4 3 339.87 346.52 20.92 o 6 4 3 185.85 191.21 11.23 o 7 4 3 72.26 60.01 12.00 o 8 4 3 171.12 165.81 14.11 o -7 5 3 1554.94 1640.98 95.80 o -6 5 3 1591.45 1675.80 108.17 o -5 5 3 59.97 75.31 10.11 o -4 5 3 479.28 646.43 121.64 o -3 5 3 740.51 1012.77 195.41 o -2 5 3 5.46 87.92 38.07 o -1 5 3 926.28 826.89 14.81 o 0 5 3 4735.12 4829.21 245.90 o 1 5 3 1683.11 1828.90 103.61 o 2 5 3 77.33 97.38 7.30 o 3 5 3 667.47 744.52 68.84 o 4 5 3 977.97 1188.43 99.41 o 5 5 3 36.41 60.73 10.34 o 6 5 3 885.99 779.58 25.97 o 7 5 3 1461.79 1596.51 83.55 o -5 6 3 217.11 209.62 19.27 o -4 6 3 80.60 77.88 11.01 o -3 6 3 35.18 35.07 7.52 o -2 6 3 158.63 151.89 11.14 o -1 6 3 116.14 127.07 13.15 o 0 6 3 0.23 7.17 4.46 o 1 6 3 128.27 131.33 10.25 o 2 6 3 231.93 240.13 11.54 o 3 6 3 97.11 102.68 10.14 o 4 6 3 51.33 37.50 7.56 o -10 0 4 279.21 248.39 21.25 o -9 0 4 866.18 824.15 36.23 o -8 0 4 4891.79 4824.15 84.15 o -7 0 4 714.51 725.83 33.30 o -6 0 4 77.17 59.58 8.54 o -5 0 4 6906.30 6087.94 207.28 o -4 0 4 7077.80 5776.15 205.90 o -3 0 4 187.40 221.23 8.44 o -2 0 4 7804.65 7495.42 60.91 o -1 0 4 9892.05 9571.34 131.06 o 0 0 4 7721.78 7160.73 173.18 o 1 0 4 2155.54 2478.56 48.91 o 2 0 4 9616.98 9474.76 126.69 o 3 0 4 12049.40 10620.10 199.01 o 4 0 4 1519.24 1272.17 72.48 o 5 0 4 867.96 772.11 39.31 o 6 0 4 3058.45 2630.36 89.72 o 7 0 4 1935.43 1638.25 43.15 o 8 0 4 552.65 465.54 15.95 o 9 0 4 3102.94 2585.62 239.03 o 10 0 4 1870.96 1817.22 86.62 o -10 1 4 2.57 16.78 7.67 o -9 1 4 14.15 18.40 7.33 o -8 1 4 2.23 3.46 4.01 o -7 1 4 18.24 13.76 4.91 o -6 1 4 118.29 117.23 7.82 o -5 1 4 216.43 200.64 8.42 o -4 1 4 155.70 141.68 5.75 o -3 1 4 67.54 55.79 3.84 o -2 1 4 190.36 174.29 5.73 o -1 1 4 570.43 536.45 7.79 o 0 1 4 2484.48 2431.43 19.11 o 1 1 4 1816.70 1760.33 20.47 o 2 1 4 824.06 809.58 19.37 o 3 1 4 61.85 54.57 4.88 o 4 1 4 19.22 15.54 3.02 o 5 1 4 1.71 6.28 2.77 o 6 1 4 37.07 32.34 4.97 o 7 1 4 14.84 9.80 3.51 o 8 1 4 6.81 9.30 4.48 o 9 1 4 16.68 19.20 5.96 o 10 1 4 24.61 26.80 7.53 o -9 2 4 386.93 393.47 23.76 o -8 2 4 2656.89 2804.73 285.59 o -7 2 4 138.82 123.39 12.25 o -6 2 4 607.81 676.12 42.07 o -5 2 4 8884.38 10148.41 655.69 o -4 2 4 10825.89 12139.92 748.22 o -3 2 4 865.01 826.95 35.59 o -2 2 4 1803.23 2428.42 383.01 o -1 2 4 4089.53 4710.75 456.76 o 0 2 4 3079.33 3150.89 135.31 o 1 2 4 1684.39 2027.18 227.49 o 2 2 4 6645.85 6670.27 393.73 o 3 2 4 7310.27 7114.46 257.45 o 4 2 4 395.78 349.46 11.73 o 5 2 4 1580.11 1685.06 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