#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:22:02 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181011 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/91/2209174.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_2209174_Fobs loop_ _publ_author_name 'Fu, Xu-Cheng' 'Wang, Xiao-Yan' 'Li, Ming-Tian' 'Wang, Cheng-Gang' 'Deng, Xiao-Tao' _publ_section_title ; (Carbonato-\k^2^O,O')bis(1,10-phenanthroline-\k^2^N,N')cobalt(III) chloride pentahydrate ; _journal_coeditor_code HB2027 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1263 _journal_page_last m1265 _journal_volume 62 _journal_year 2006 _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 101.505 _cell_angle_gamma 90.000 _cell_length_a 27.5263 _cell_length_b 13.5927 _cell_length_c 14.2093 _exptl_crystal_F_000 2450.70 _reflns_d_resolution_high 0.8107 _cod_data_source_file hb2027Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 051029bm in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 748.35 _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 4 0 0 6317.01 7647.65 159.90 o 6 0 0 23692.54 26357.99 529.53 o 8 0 0 10749.64 10502.12 225.12 o 10 0 0 167.66 270.23 23.40 o 12 0 0 5145.11 5897.17 143.60 o 14 0 0 6039.43 5610.06 141.97 o 16 0 0 3204.29 3714.91 108.29 o 18 0 0 4884.17 4517.36 148.80 o 20 0 0 640.28 517.22 49.12 o 22 0 0 5771.44 5567.80 302.86 o 24 0 0 521.52 290.34 82.27 o 26 0 0 7023.05 6829.33 372.62 o 28 0 0 88.61 103.14 69.16 o 30 0 0 1918.17 2246.43 233.11 o 32 0 0 1276.79 1202.51 187.20 o 1 1 0 31683.50 32937.48 1329.20 o 3 1 0 2950.20 3168.78 92.95 o 5 1 0 5.12 -11.20 12.99 o 7 1 0 7635.75 7961.74 149.30 o 9 1 0 2346.73 2463.51 57.88 o 11 1 0 41817.49 43252.45 672.46 o 13 1 0 9647.94 11240.14 194.95 o 15 1 0 3524.78 3375.54 77.35 o 17 1 0 1399.34 1539.18 49.84 o 19 1 0 1251.36 1190.75 57.04 o 21 1 0 1071.37 965.61 72.03 o 23 1 0 608.02 527.71 71.87 o 25 1 0 68.63 57.53 43.23 o 27 1 0 27.47 49.34 48.01 o 29 1 0 406.66 464.18 85.51 o 31 1 0 46.89 72.37 59.60 o 33 1 0 398.56 465.30 89.47 o 0 2 0 76063.41 87409.44 3062.02 o 2 2 0 2075.46 2471.29 52.84 o 4 2 0 70753.55 80067.60 1222.38 o 6 2 0 124039.38 135368.05 2660.74 o 8 2 0 3328.38 3632.86 83.46 o 10 2 0 37964.74 40434.22 808.52 o 12 2 0 32.18 26.52 13.71 o 14 2 0 9361.46 9594.47 197.71 o 16 2 0 6958.97 7502.47 166.07 o 18 2 0 4720.81 4339.17 127.10 o 20 2 0 2108.88 1957.84 74.01 o 22 2 0 63.25 56.16 26.42 o 24 2 0 35.03 41.83 39.09 o 26 2 0 1517.18 1432.53 206.88 o 28 2 0 471.38 616.43 90.16 o 30 2 0 859.80 921.91 113.40 o 32 2 0 192.49 77.89 60.74 o 1 3 0 8194.07 9609.47 153.65 o 3 3 0 144852.61 162322.30 2763.92 o 5 3 0 16656.51 17767.00 317.63 o 7 3 0 1944.00 2114.65 71.13 o 9 3 0 14879.05 16922.06 363.59 o 11 3 0 61264.95 62407.32 1080.49 o 13 3 0 1.50 -17.65 14.71 o 15 3 0 32742.58 32765.70 678.32 o 17 3 0 17110.34 16852.69 379.17 o 19 3 0 7805.48 7204.96 169.66 o 21 3 0 5603.94 5331.10 140.18 o 23 3 0 3543.30 3344.12 106.71 o 25 3 0 1908.42 2184.84 395.87 o 27 3 0 11.98 45.12 47.69 o 29 3 0 2911.69 2868.66 359.50 o 31 3 0 2.78 79.19 71.84 o 0 4 0 42701.14 50067.51 1222.32 o 2 4 0 16521.59 19717.12 348.92 o 4 4 0 82141.43 92809.84 1587.92 o 6 4 0 161.67 203.17 17.32 o 8 4 0 46.03 123.76 19.17 o 10 4 0 776.24 684.83 45.66 o 12 4 0 2504.95 2851.06 79.46 o 14 4 0 2636.39 2568.46 79.72 o 16 4 0 162.87 174.71 33.39 o 18 4 0 2033.87 1832.24 73.33 o 20 4 0 302.55 405.70 48.21 o 22 4 0 3886.44 3265.27 259.46 o 24 4 0 13.50 31.33 25.35 o 26 4 0 900.11 802.32 95.60 o 28 4 0 125.99 66.47 58.43 o 30 4 0 58.85 77.47 57.13 o 32 4 0 1.29 11.14 54.76 o 1 5 0 9989.89 11729.29 189.37 o 3 5 0 4593.80 4451.14 92.43 o 5 5 0 12146.88 11937.55 201.82 o 7 5 0 50776.80 58771.15 913.32 o 9 5 0 20672.47 23594.77 385.02 o 11 5 0 16636.43 17556.25 296.69 o 13 5 0 806.13 726.17 58.60 o 15 5 0 12412.34 11992.97 218.65 o 17 5 0 2522.82 2482.29 85.31 o 19 5 0 7222.65 6649.57 164.08 o 21 5 0 3440.47 3331.95 106.82 o 23 5 0 210.84 182.13 34.28 o 25 5 0 3837.95 3446.75 186.80 o 27 5 0 50.84 150.60 56.40 o 29 5 0 1416.85 1573.52 433.43 o 31 5 0 1.34 1.77 56.61 o 0 6 0 32233.35 35120.81 1290.15 o 2 6 0 2091.41 2331.46 47.69 o 4 6 0 4198.91 4005.54 88.58 o 6 6 0 68936.58 79021.27 1220.62 o 8 6 0 6201.13 6576.51 127.19 o 10 6 0 2813.46 2483.59 65.49 o 12 6 0 3242.04 2814.96 73.48 o 14 6 0 6115.32 5647.70 121.51 o 16 6 0 7156.04 6374.17 245.71 o 18 6 0 13379.41 11980.97 631.28 o 20 6 0 364.58 407.25 43.93 o 22 6 0 2215.99 2329.49 108.08 o 24 6 0 113.76 158.59 36.55 o 26 6 0 3377.18 3111.21 195.68 o 28 6 0 578.92 717.91 97.80 o 30 6 0 181.14 193.64 67.66 o 1 7 0 2154.09 2389.34 70.94 o 3 7 0 6039.18 6577.10 116.29 o 5 7 0 9261.62 10774.06 215.75 o 7 7 0 9718.24 10271.56 184.39 o 9 7 0 100.77 136.98 20.40 o 11 7 0 222.72 214.41 25.24 o 13 7 0 77.14 71.72 20.89 o 15 7 0 1359.64 1375.45 66.37 o 17 7 0 1438.23 1367.43 111.16 o 19 7 0 11.32 15.07 23.84 o 21 7 0 387.58 345.55 42.35 o 23 7 0 168.93 164.86 37.98 o 25 7 0 509.90 469.47 52.86 o 27 7 0 17.16 91.74 36.18 o 29 7 0 3.88 29.08 49.37 o 0 8 0 25695.54 26097.51 1000.40 o 2 8 0 4405.96 4335.99 115.99 o 4 8 0 27967.16 29075.23 468.82 o 6 8 0 13559.81 14463.13 224.82 o 8 8 0 3595.64 3517.18 86.06 o 10 8 0 8731.80 8691.32 167.24 o 12 8 0 3135.42 3167.68 83.03 o 14 8 0 1597.76 1696.00 71.11 o 16 8 0 115.10 130.96 34.42 o 18 8 0 1957.39 1951.69 82.52 o 20 8 0 2.29 40.78 27.97 o 22 8 0 5912.03 5576.35 158.79 o 24 8 0 597.30 594.25 71.59 o 26 8 0 2632.45 2518.90 140.10 o 28 8 0 50.20 44.76 47.87 o 1 9 0 305.31 335.38 55.00 o 3 9 0 8218.95 8076.51 219.82 o 5 9 0 4073.08 3970.41 135.48 o 7 9 0 11112.12 10508.36 271.02 o 9 9 0 243.38 333.81 45.84 o 11 9 0 2862.56 2707.32 109.21 o 13 9 0 2.16 10.33 26.72 o 15 9 0 55.72 86.65 32.10 o 17 9 0 770.21 818.79 71.15 o 19 9 0 2118.63 2206.91 112.38 o 21 9 0 1781.04 1806.43 108.69 o 23 9 0 721.53 660.03 73.92 o 25 9 0 508.67 503.80 67.67 o 27 9 0 240.44 252.73 58.38 o 0 10 0 471.32 295.71 82.27 o 2 10 0 197.06 219.63 42.69 o 4 10 0 885.11 1062.16 91.14 o 6 10 0 1089.25 1041.25 78.77 o 8 10 0 946.99 879.11 72.27 o 10 10 0 5765.65 5439.79 175.02 o 12 10 0 107.38 107.85 44.90 o 14 10 0 300.64 307.13 67.13 o 16 10 0 1117.64 1087.79 110.44 o 18 10 0 905.97 833.88 99.59 o 20 10 0 208.32 256.89 65.13 o 22 10 0 628.83 682.82 104.63 o 24 10 0 9.33 48.43 79.59 o 26 10 0 113.79 235.90 70.99 o 1 11 0 2530.23 2773.33 99.06 o 3 11 0 548.60 510.67 67.25 o 5 11 0 831.74 888.64 124.43 o 7 11 0 15510.30 14740.74 505.46 o 9 11 0 1.37 -13.00 32.61 o 11 11 0 6426.91 6326.29 254.40 o 13 11 0 195.37 130.35 55.45 o 15 11 0 4356.62 4318.78 206.91 o 17 11 0 2192.35 1874.96 148.57 o 19 11 0 2509.88 2528.31 172.40 o 21 11 0 369.47 331.24 75.80 o 23 11 0 684.08 721.54 282.89 o 25 11 0 605.67 467.85 94.20 o 0 12 0 1222.66 1268.24 108.84 o 2 12 0 107.26 144.23 34.59 o 4 12 0 134.51 57.40 41.65 o 6 12 0 4.66 -33.57 29.77 o 8 12 0 384.54 520.64 63.94 o 10 12 0 309.96 330.85 69.32 o 12 12 0 570.94 584.24 176.47 o 14 12 0 114.67 136.80 72.14 o 16 12 0 1174.58 1209.50 129.81 o 18 12 0 716.79 800.59 135.04 o 20 12 0 260.99 238.14 72.50 o 22 12 0 1558.33 1533.99 148.92 o 1 13 0 1066.00 1244.14 86.77 o 3 13 0 582.13 599.45 58.17 o 5 13 0 175.12 69.61 31.00 o 7 13 0 1304.27 1422.91 102.29 o 9 13 0 168.95 232.22 65.26 o 11 13 0 1056.50 1178.59 154.11 o 13 13 0 536.66 606.40 115.36 o 15 13 0 466.69 518.47 107.31 o 17 13 0 511.91 721.46 105.42 o 19 13 0 83.14 229.19 89.43 o 21 13 0 344.56 390.37 91.26 o 0 14 0 2776.70 2466.44 153.31 o 2 14 0 80.13 119.02 37.19 o 4 14 0 3507.33 3793.66 132.25 o 6 14 0 5.77 -6.82 38.13 o 8 14 0 638.03 751.21 105.81 o 10 14 0 522.17 581.47 95.23 o 12 14 0 2220.57 2510.89 182.62 o 14 14 0 904.02 804.84 116.26 o 16 14 0 315.13 426.46 137.72 o 18 14 0 1421.47 1600.55 175.58 o 1 15 0 199.13 241.56 45.76 o 3 15 0 67.31 79.27 38.75 o 5 15 0 15.28 97.97 46.57 o 7 15 0 163.99 195.37 68.08 o 9 15 0 78.43 73.78 55.99 o 11 15 0 24.29 79.17 74.23 o 13 15 0 366.59 431.60 88.94 o 0 16 0 550.64 630.44 96.24 o 2 16 0 2.01 62.08 39.71 o 4 16 0 624.82 681.08 85.52 o 6 16 0 43.93 -58.12 51.57 o 8 16 0 336.37 246.53 78.18 o -33 1 1 2094.91 2240.70 179.35 o -31 1 1 422.69 496.34 90.95 o -29 1 1 2884.90 2913.94 172.23 o -27 1 1 27.40 66.43 46.80 o -25 1 1 2648.06 2531.41 241.46 o -23 1 1 310.67 221.51 52.86 o -21 1 1 3994.35 3790.76 177.61 o -19 1 1 1970.36 2058.84 61.07 o -17 1 1 7270.99 7398.30 143.52 o -15 1 1 15711.69 15865.97 244.44 o -13 1 1 32535.81 34135.42 493.34 o -11 1 1 23210.92 24043.24 350.66 o -9 1 1 53645.01 58528.04 822.65 o -7 1 1 87159.45 98661.26 1674.90 o -5 1 1 6406.88 6687.95 269.37 o -3 1 1 27757.98 33171.60 648.40 o 1 1 1 193997.16 207511.02 4095.75 o 3 1 1 12848.35 15247.59 383.03 o 5 1 1 2674.55 2804.05 73.17 o 7 1 1 1305.99 1541.21 36.29 o 9 1 1 10047.71 10191.05 190.24 o 11 1 1 26301.24 25833.36 456.26 o 13 1 1 9135.24 8788.33 157.69 o 15 1 1 4106.69 3833.36 84.19 o 17 1 1 2545.83 2420.80 64.19 o 19 1 1 7626.68 7188.95 165.55 o 21 1 1 300.95 248.64 41.06 o 23 1 1 3008.66 2905.12 149.71 o 25 1 1 1269.03 1525.24 124.38 o 27 1 1 2338.87 2251.21 249.21 o 29 1 1 1306.20 1280.79 149.64 o 31 1 1 2109.12 2252.68 172.00 o -32 2 1 2111.83 2329.01 178.29 o -30 2 1 566.33 739.70 220.29 o -28 2 1 1011.71 1019.24 112.08 o -26 2 1 569.86 528.54 80.94 o -24 2 1 3873.94 3570.04 171.16 o -22 2 1 4957.49 5041.29 134.45 o -20 2 1 8891.19 8724.12 195.27 o -18 2 1 6898.72 6097.19 144.81 o -16 2 1 3196.11 3351.50 92.91 o -14 2 1 30724.19 34786.80 621.26 o -12 2 1 36905.77 40290.25 708.93 o -10 2 1 95.55 65.83 15.94 o -8 2 1 6228.74 6120.98 143.97 o -6 2 1 11779.37 12335.37 308.39 o -4 2 1 5675.11 6395.70 121.81 o -2 2 1 25005.43 28018.24 433.73 o 0 2 1 62356.15 73017.57 1013.97 o 4 2 1 35120.29 37866.75 650.46 o 6 2 1 19015.26 21210.73 538.68 o 8 2 1 37634.39 39610.11 690.12 o 10 2 1 254.00 376.17 27.87 o 12 2 1 6376.42 7078.83 151.63 o 14 2 1 927.73 623.68 45.67 o 16 2 1 1962.73 1873.47 75.72 o 18 2 1 7586.03 6818.46 269.55 o 20 2 1 1829.82 1735.83 79.25 o 22 2 1 7667.02 7294.33 209.14 o 24 2 1 6.83 22.66 41.73 o 26 2 1 3843.45 3849.23 278.72 o 28 2 1 1392.59 1230.72 124.03 o 30 2 1 1100.48 1312.38 133.90 o 32 2 1 87.22 24.32 63.74 o -33 3 1 3.40 -26.96 59.25 o -31 3 1 7.57 24.92 63.49 o -29 3 1 293.99 490.15 81.98 o -27 3 1 8.29 -3.24 60.51 o -25 3 1 180.49 137.30 57.53 o -23 3 1 163.48 240.57 57.22 o -21 3 1 103.88 91.99 29.42 o -19 3 1 1914.92 1783.14 72.05 o -17 3 1 3489.99 3091.11 91.51 o -15 3 1 1212.25 1312.25 106.26 o -13 3 1 3175.75 3761.45 112.21 o -11 3 1 117.19 134.36 19.87 o -9 3 1 57.56 79.80 19.50 o -7 3 1 5638.98 5597.81 115.58 o -5 3 1 8382.22 9350.61 158.16 o -3 3 1 88120.77 96806.74 1476.70 o -1 3 1 22013.70 24872.86 431.15 o 1 3 1 7888.36 9606.32 130.49 o 3 3 1 43289.33 50568.68 777.32 o 5 3 1 11220.44 12417.52 229.30 o 7 3 1 1.04 14.09 14.81 o 9 3 1 184.35 282.57 32.03 o 11 3 1 14.44 7.28 14.42 o 13 3 1 3914.01 3733.82 97.46 o 15 3 1 195.02 225.18 28.82 o 17 3 1 1757.22 1761.10 71.34 o 19 3 1 1648.56 1634.82 81.83 o 21 3 1 1647.31 1500.97 102.23 o 23 3 1 7.66 41.74 30.61 o 25 3 1 244.93 246.04 61.90 o 27 3 1 284.20 200.73 63.13 o 29 3 1 515.76 601.42 90.63 o 31 3 1 169.66 207.68 70.18 o -32 4 1 1169.15 1301.90 141.59 o -30 4 1 75.00 44.61 78.99 o -28 4 1 3290.74 3130.80 170.01 o -26 4 1 66.41 37.48 47.19 o -24 4 1 504.49 641.33 53.65 o -22 4 1 5443.72 5058.09 138.36 o -20 4 1 2560.13 2550.20 101.54 o -18 4 1 41767.90 39903.40 827.69 o -16 4 1 1562.42 1513.66 63.36 o -14 4 1 29887.08 29928.46 485.82 o -12 4 1 4651.31 4433.33 116.90 o -10 4 1 32568.49 33568.20 600.08 o -8 4 1 14130.84 15485.83 257.17 o -6 4 1 14532.00 15046.47 247.49 o -4 4 1 2014.31 2262.67 50.33 o -2 4 1 7074.75 7558.27 128.81 o 0 4 1 17867.96 20390.22 323.33 o 2 4 1 152281.83 170566.38 2358.13 o 4 4 1 91802.18 105379.19 1801.25 o 6 4 1 10640.34 11924.85 224.61 o 8 4 1 117625.17 127116.10 2176.48 o 10 4 1 1259.85 1141.35 40.22 o 12 4 1 18176.72 17321.48 453.29 o 14 4 1 5351.33 5466.08 180.28 o 16 4 1 17225.18 16198.12 320.39 o 18 4 1 7261.87 6270.68 154.11 o 20 4 1 10289.42 9063.69 207.67 o 22 4 1 259.96 263.91 35.97 o 24 4 1 465.96 222.14 89.99 o 26 4 1 2438.28 2624.14 156.60 o 28 4 1 103.54 173.94 64.69 o 30 4 1 680.25 673.18 124.90 o -31 5 1 39.11 60.31 55.85 o -29 5 1 545.80 610.27 96.28 o -27 5 1 74.65 41.85 47.52 o -25 5 1 734.43 812.54 61.72 o -23 5 1 207.35 166.72 31.08 o -21 5 1 1461.00 1300.23 137.17 o -19 5 1 102.53 92.26 26.99 o -17 5 1 3149.82 3360.36 102.24 o -15 5 1 6809.32 6366.02 164.10 o -13 5 1 13.56 22.49 13.08 o -11 5 1 7500.64 8465.21 157.36 o -9 5 1 3296.16 3058.01 70.79 o -7 5 1 853.89 1003.79 40.76 o -5 5 1 1442.38 1927.89 47.50 o -3 5 1 15077.16 16636.89 270.30 o -1 5 1 1415.94 1494.18 45.24 o 1 5 1 11661.61 12583.45 232.51 o 3 5 1 31286.75 35928.61 557.52 o 5 5 1 17965.96 18197.54 331.38 o 7 5 1 8933.30 9941.06 194.81 o 9 5 1 16221.82 17067.65 287.27 o 11 5 1 4963.37 4410.96 96.60 o 13 5 1 3469.04 3234.44 107.92 o 15 5 1 2880.98 2571.14 80.68 o 17 5 1 1069.72 844.18 55.48 o 19 5 1 3517.75 3228.92 124.53 o 21 5 1 16.16 40.87 26.34 o 23 5 1 798.86 757.94 59.56 o 25 5 1 172.13 174.39 48.13 o 27 5 1 424.87 596.34 88.95 o 29 5 1 90.33 151.65 62.38 o 31 5 1 57.01 78.28 70.65 o -30 6 1 40.95 38.51 59.62 o -28 6 1 1701.20 1574.44 136.56 o -26 6 1 32.41 41.26 29.11 o -24 6 1 981.76 991.24 69.03 o -22 6 1 2413.30 2431.24 92.69 o -20 6 1 1372.46 1346.12 79.94 o -18 6 1 4237.76 4314.64 227.61 o -16 6 1 145.08 177.50 47.03 o -14 6 1 6264.40 6004.71 144.94 o -12 6 1 0.17 51.26 16.65 o -10 6 1 1981.73 1638.41 51.18 o -8 6 1 693.55 841.27 35.30 o -6 6 1 423.46 493.64 26.07 o -4 6 1 6368.06 6858.26 125.27 o -2 6 1 5957.79 6022.09 128.99 o 0 6 1 4396.92 4517.09 101.92 o 2 6 1 10793.07 12121.69 228.41 o 4 6 1 1260.02 1339.93 36.57 o 6 6 1 20306.31 22728.51 412.40 o 8 6 1 9580.24 9313.50 188.34 o 10 6 1 0.54 2.82 15.01 o 12 6 1 6211.90 6184.76 128.56 o 14 6 1 4831.15 4874.38 110.91 o 16 6 1 86.53 84.07 25.86 o 18 6 1 3663.28 3067.90 117.56 o 20 6 1 359.27 392.79 49.31 o 22 6 1 3304.34 3170.63 125.89 o 24 6 1 72.09 101.47 34.21 o 26 6 1 1137.07 1313.12 97.32 o 28 6 1 337.45 364.05 132.06 o 30 6 1 93.07 206.15 66.61 o -29 7 1 3322.67 3792.59 194.26 o -27 7 1 19.07 38.67 37.53 o -25 7 1 5203.20 4918.12 176.84 o -23 7 1 61.17 61.90 31.35 o -21 7 1 8258.63 8282.93 202.55 o -19 7 1 4.74 -2.54 20.38 o -17 7 1 5024.67 4632.31 138.22 o -15 7 1 180.87 206.01 31.43 o -13 7 1 3408.22 3243.17 83.15 o -11 7 1 2465.86 2421.37 66.84 o -9 7 1 5169.60 5342.56 111.50 o -7 7 1 24266.57 24140.29 395.25 o -5 7 1 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