#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:59:31 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180937 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/17/2201735.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_2201735_Fobs loop_ _publ_author_name 'Qi, Jian Ying' 'Qiu, Li Qin' 'Yang, Qi Yun' 'Zhou, Zhong Yuan' 'Chan, Albert S. C.' _publ_section_title ; N-(4-Iodophenyl)quinoline-2-carboxamide ; _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o104 _journal_page_last o105 _journal_volume 59 _journal_year 2003 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.377 _cell_angle_gamma 90.000 _cell_length_a 6.5389 _cell_length_b 17.0357 _cell_length_c 12.7020 _exptl_crystal_F_000 728.00 _reflns_d_resolution_high 0.7684 _cod_data_source_file ac6024Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' QJY45 in P2(1)/n C16H11N2OI' _shelx_refln_list_code 4 _shelx_f_calc_maximum 296.19 _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+1/2, -z+1/2' '-x, -y, -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 26538.91 27335.63 175.48 o 4 0 0 11671.50 12037.34 171.20 o 6 0 0 940.98 974.00 60.63 o 8 0 0 223.09 170.97 42.97 o 1 1 0 50.50 47.87 2.95 o 2 1 0 1414.02 1514.41 17.50 o 3 1 0 1220.49 1203.63 19.53 o 4 1 0 375.28 368.73 24.16 o 5 1 0 1157.73 1189.62 42.66 o 6 1 0 211.71 217.11 26.39 o 7 1 0 402.55 368.32 35.07 o 8 1 0 24.44 10.92 18.05 o 0 2 0 3562.06 3775.90 56.68 o 1 2 0 13906.66 14681.62 114.25 o 2 2 0 2383.52 2570.87 42.28 o 3 2 0 4513.43 4126.59 40.39 o 4 2 0 940.76 839.95 32.96 o 5 2 0 3207.44 3031.54 100.70 o 6 2 0 157.86 155.42 22.66 o 7 2 0 677.55 670.92 40.90 o 8 2 0 49.01 37.31 20.78 o 1 3 0 2804.94 2938.56 23.28 o 2 3 0 2937.49 3110.12 33.74 o 3 3 0 320.79 339.46 10.04 o 4 3 0 1096.80 1058.03 23.84 o 5 3 0 6.63 2.70 10.72 o 6 3 0 814.86 724.26 38.26 o 7 3 0 29.70 19.50 17.08 o 8 3 0 173.11 173.32 23.70 o 0 4 0 49.52 40.33 14.75 o 1 4 0 87726.70 87786.95 545.94 o 2 4 0 8744.77 8873.65 71.49 o 3 4 0 10726.17 11088.45 108.74 o 4 4 0 2190.21 2077.95 31.34 o 5 4 0 2919.61 2902.74 69.47 o 6 4 0 464.87 429.46 32.29 o 7 4 0 177.93 237.44 23.92 o 8 4 0 86.52 87.82 19.86 o 1 5 0 12610.57 12848.70 92.64 o 2 5 0 198.29 192.01 8.09 o 3 5 0 248.51 233.98 9.60 o 4 5 0 1049.49 1046.04 23.24 o 5 5 0 759.47 704.63 27.92 o 6 5 0 322.20 321.78 22.65 o 7 5 0 65.24 67.85 15.64 o 8 5 0 71.76 65.48 24.32 o 0 6 0 17374.51 17818.41 134.67 o 1 6 0 1380.73 1296.47 27.39 o 2 6 0 3150.09 2851.57 30.99 o 3 6 0 263.61 260.90 10.64 o 4 6 0 4499.73 4336.65 48.43 o 5 6 0 181.93 203.32 19.10 o 6 6 0 1814.00 1635.95 45.68 o 7 6 0 13.80 10.56 13.44 o 8 6 0 382.41 522.42 71.31 o 1 7 0 771.14 736.14 16.40 o 2 7 0 201.14 200.95 10.52 o 3 7 0 642.70 663.56 16.43 o 4 7 0 69.29 64.04 9.67 o 5 7 0 574.88 576.10 26.58 o 6 7 0 22.77 10.01 11.98 o 7 7 0 205.94 183.00 28.54 o 0 8 0 2080.02 2060.83 48.55 o 1 8 0 9208.35 9117.25 71.78 o 2 8 0 12055.08 12564.42 155.14 o 3 8 0 5207.05 5132.21 126.95 o 4 8 0 756.81 719.21 22.22 o 5 8 0 1168.87 1237.43 37.46 o 6 8 0 186.98 169.81 26.61 o 7 8 0 297.76 297.41 35.11 o 1 9 0 21.29 19.98 5.66 o 2 9 0 1295.57 1299.14 28.38 o 3 9 0 120.52 129.08 10.17 o 4 9 0 102.09 96.68 11.57 o 5 9 0 80.11 64.80 22.88 o 6 9 0 267.07 247.61 30.84 o 7 9 0 26.55 1.83 18.28 o 0 10 0 4856.37 4842.81 105.92 o 1 10 0 1891.32 1689.28 37.82 o 2 10 0 2448.98 2338.53 52.81 o 3 10 0 1242.47 1195.35 33.48 o 4 10 0 1509.53 1497.57 43.11 o 5 10 0 951.54 855.00 76.08 o 6 10 0 233.29 212.51 30.65 o 7 10 0 232.22 188.23 31.10 o 1 11 0 201.60 216.85 24.50 o 2 11 0 0.38 -2.78 6.11 o 3 11 0 1.62 -2.47 6.06 o 4 11 0 106.89 94.11 15.70 o 5 11 0 3.83 4.69 15.15 o 6 11 0 64.16 36.29 19.40 o 7 11 0 30.90 11.44 19.24 o 0 12 0 6378.38 5991.26 130.55 o 1 12 0 11.49 14.53 13.06 o 2 12 0 2138.49 2099.10 36.75 o 3 12 0 313.30 300.13 18.43 o 4 12 0 956.79 951.25 35.72 o 5 12 0 85.72 68.91 21.06 o 6 12 0 244.53 248.87 33.26 o 1 13 0 61.64 53.64 15.23 o 2 13 0 20.37 5.53 9.92 o 3 13 0 268.99 263.11 19.02 o 4 13 0 31.28 31.39 13.79 o 5 13 0 34.68 26.78 19.01 o 6 13 0 0.51 -16.89 16.89 o 0 14 0 137.68 131.94 28.57 o 1 14 0 1638.11 1729.56 56.58 o 2 14 0 204.78 193.47 20.42 o 3 14 0 1222.52 1275.14 35.34 o 4 14 0 51.29 43.46 14.47 o 5 14 0 468.93 436.38 37.11 o 6 14 0 38.40 32.95 26.60 o 1 15 0 7.28 10.85 11.16 o 2 15 0 47.38 21.07 13.32 o 3 15 0 0.07 -5.85 9.78 o 4 15 0 0.57 -7.79 12.07 o 5 15 0 0.37 -14.05 16.77 o 6 15 0 12.39 15.49 22.43 o 0 16 0 163.33 181.65 37.17 o 1 16 0 453.96 421.82 31.86 o 2 16 0 128.74 162.88 21.44 o 3 16 0 155.10 144.72 19.45 o 4 16 0 72.27 104.35 19.63 o 5 16 0 110.04 87.62 24.26 o 1 17 0 26.24 16.53 15.85 o 2 17 0 0.29 -9.65 9.65 o 3 17 0 71.97 63.50 14.83 o 4 17 0 103.68 68.82 19.06 o 5 17 0 11.71 20.94 23.58 o 0 18 0 306.43 349.37 49.48 o 1 18 0 155.53 218.94 29.81 o 2 18 0 313.18 376.51 31.04 o 3 18 0 1.27 -4.61 12.25 o 4 18 0 128.78 144.77 23.12 o 1 19 0 14.23 -5.28 15.41 o 2 19 0 11.02 9.49 15.28 o 3 19 0 5.53 -11.59 16.00 o 4 19 0 2.09 0.56 16.15 o 0 20 0 0.20 -3.48 22.53 o 1 20 0 108.01 77.26 24.10 o 2 20 0 3.95 -15.77 17.33 o 3 20 0 70.72 86.85 22.50 o 1 21 0 0.33 3.50 18.21 o 2 21 0 21.29 7.95 21.84 o 0 22 0 39.30 43.90 32.52 o -7 0 1 1037.41 1079.69 70.15 o -5 0 1 4019.80 4122.94 110.34 o -3 0 1 7403.57 7405.47 74.63 o -1 0 1 4132.69 4725.74 54.12 o 1 0 1 3660.89 4001.09 39.25 o 3 0 1 3740.05 3838.38 83.39 o 5 0 1 1379.53 1328.01 65.97 o 7 0 1 14.00 18.58 23.46 o -8 1 1 0.17 -8.49 16.88 o -7 1 1 4.73 -5.00 14.52 o -6 1 1 1219.46 1172.85 47.18 o -5 1 1 378.57 343.48 24.71 o -4 1 1 1925.52 1893.55 24.01 o -3 1 1 1890.57 2014.95 59.61 o -2 1 1 14691.47 16009.28 82.81 o -1 1 1 5443.41 6331.09 146.30 o 0 1 1 2186.92 2162.84 51.91 o 1 1 1 541.36 559.55 17.48 o 2 1 1 17507.22 17806.48 95.76 o 3 1 1 7717.71 7730.81 209.41 o 4 1 1 5803.80 5726.19 83.58 o 5 1 1 795.28 754.99 95.82 o 6 1 1 700.22 647.08 36.55 o 7 1 1 125.84 153.25 26.36 o 8 1 1 369.13 457.00 43.25 o -8 2 1 567.14 631.71 43.42 o -7 2 1 492.44 501.56 36.51 o -6 2 1 1655.52 1639.17 54.46 o -5 2 1 1602.01 1531.90 82.81 o -4 2 1 6284.95 6056.00 55.67 o -3 2 1 1682.08 1717.57 33.03 o -2 2 1 7730.08 7960.81 110.80 o -1 2 1 706.79 765.64 17.94 o 0 2 1 7763.37 8030.67 95.95 o 1 2 1 4991.46 5181.38 37.62 o 2 2 1 4980.40 5108.47 74.60 o 3 2 1 74.42 109.33 8.43 o 4 2 1 228.81 206.63 10.93 o 5 2 1 465.65 448.80 28.74 o 6 2 1 143.88 158.67 27.06 o 7 2 1 5.69 -6.80 15.10 o 8 2 1 3.93 3.01 18.62 o -8 3 1 12.52 15.43 16.28 o -7 3 1 222.23 219.36 28.60 o -6 3 1 2.33 6.82 13.84 o -5 3 1 1839.23 1769.68 60.51 o -4 3 1 63.31 54.71 6.51 o -3 3 1 7842.26 8001.80 130.12 o -2 3 1 105.32 102.34 6.31 o -1 3 1 9236.66 9461.81 91.60 o 0 3 1 574.24 641.12 10.51 o 1 3 1 18735.51 19366.90 203.69 o 2 3 1 88.92 83.90 5.35 o 3 3 1 13828.27 13579.20 167.12 o 4 3 1 159.17 152.58 11.34 o 5 3 1 2816.78 2624.16 102.67 o 6 3 1 255.24 256.67 28.25 o 7 3 1 961.63 925.99 51.22 o 8 3 1 0.62 -1.23 14.78 o -8 4 1 348.51 371.68 40.62 o -7 4 1 667.58 601.98 31.64 o -6 4 1 1039.68 951.65 34.15 o -5 4 1 157.75 165.50 16.89 o -4 4 1 3591.83 3735.14 46.98 o -3 4 1 3720.79 3898.64 32.96 o -2 4 1 4160.73 4098.69 42.85 o -1 4 1 7.70 3.70 2.82 o 0 4 1 3590.97 3719.89 56.54 o 1 4 1 29467.30 30733.64 228.05 o 2 4 1 2917.22 2962.38 26.00 o 3 4 1 98.52 78.34 6.13 o 4 4 1 695.41 674.78 18.54 o 5 4 1 6.42 0.08 10.76 o 6 4 1 18.70 17.26 11.38 o 7 4 1 38.93 37.39 15.15 o 8 4 1 0.41 5.18 15.57 o -8 5 1 6.24 -11.09 19.02 o -7 5 1 1.33 -3.63 12.28 o -6 5 1 237.36 246.33 25.92 o -5 5 1 821.82 811.10 29.54 o -4 5 1 1801.76 1773.97 32.32 o -3 5 1 1332.07 1305.72 25.34 o -2 5 1 7659.24 7868.45 91.44 o -1 5 1 2649.62 2812.22 29.44 o 0 5 1 3637.40 3606.38 56.05 o 1 5 1 514.92 615.80 22.58 o 2 5 1 11473.62 11895.20 87.78 o 3 5 1 1755.42 1748.64 32.94 o 4 5 1 3917.39 3924.74 45.07 o 5 5 1 163.53 160.71 17.45 o 6 5 1 1644.10 1735.38 47.59 o 7 5 1 105.15 95.23 18.82 o -8 6 1 6.11 1.48 19.61 o -7 6 1 801.25 755.12 44.99 o -6 6 1 16.02 13.65 11.01 o -5 6 1 1931.65 1842.14 42.49 o -4 6 1 2.32 1.71 4.83 o -3 6 1 9132.55 9301.46 170.82 o -2 6 1 436.76 428.54 12.29 o -1 6 1 10416.11 10698.48 168.87 o 0 6 1 568.32 569.94 15.74 o 1 6 1 4388.67 4307.10 47.94 o 2 6 1 1639.60 1816.98 30.24 o 3 6 1 1849.75 1838.55 24.76 o 4 6 1 2.09 -4.30 5.77 o 5 6 1 13.12 18.07 10.84 o 6 6 1 10.16 -3.34 10.64 o 7 6 1 21.45 9.85 14.21 o -7 7 1 96.62 107.17 23.81 o -6 7 1 80.35 75.26 25.55 o -5 7 1 60.92 50.54 11.78 o -4 7 1 1980.22 2045.80 30.10 o -3 7 1 1270.77 1273.04 31.18 o -2 7 1 3548.85 3638.60 69.60 o -1 7 1 1765.74 1712.12 31.86 o 0 7 1 4635.64 4498.59 58.14 o 1 7 1 1227.87 1099.77 20.79 o 2 7 1 9617.87 9871.17 87.48 o 3 7 1 3339.26 3360.84 51.28 o 4 7 1 2298.18 2236.20 36.65 o 5 7 1 795.56 799.81 34.34 o 6 7 1 1120.02 1051.85 51.68 o 7 7 1 248.42 260.30 32.14 o -7 8 1 106.67 124.43 26.48 o -6 8 1 908.53 864.66 46.12 o -5 8 1 152.24 128.97 16.15 o -4 8 1 1620.53 1676.64 35.43 o -3 8 1 788.40 784.66 19.72 o -2 8 1 2186.45 2198.89 49.96 o -1 8 1 492.96 435.72 18.27 o 0 8 1 5256.70 4997.97 125.39 o 1 8 1 754.61 767.07 19.36 o 2 8 1 7185.37 7165.12 91.61 o 3 8 1 30.81 32.40 6.85 o 4 8 1 14.98 23.12 8.34 o 5 8 1 130.32 126.59 16.87 o 6 8 1 101.97 85.80 16.84 o 7 8 1 3.40 14.00 21.37 o -7 9 1 83.41 53.76 19.59 o -6 9 1 50.76 68.88 21.03 o -5 9 1 124.99 117.21 21.48 o -4 9 1 190.82 209.71 13.34 o -3 9 1 1681.83 1680.71 32.05 o -2 9 1 479.49 462.92 15.33 o -1 9 1 2531.98 2350.87 42.46 o 0 9 1 0.30 6.04 7.56 o 1 9 1 8644.17 8673.62 129.49 o 2 9 1 2974.60 2961.17 38.31 o 3 9 1 3451.83 3487.44 59.80 o 4 9 1 189.58 208.64 17.65 o 5 9 1 1808.52 1903.32 48.17 o 6 9 1 31.57 10.13 15.58 o 7 9 1 372.82 339.52 37.70 o -7 10 1 207.05 259.10 36.13 o -6 10 1 751.98 775.12 45.55 o -5 10 1 550.05 570.59 27.61 o -4 10 1 890.89 907.47 26.70 o -3 10 1 1150.29 1191.12 28.57 o -2 10 1 3099.35 3112.78 38.85 o -1 10 1 489.08 469.21 21.92 o 0 10 1 1127.77 1007.96 44.25 o 1 10 1 5373.38 5421.78 54.83 o 2 10 1 1120.29 1130.74 23.22 o 3 10 1 77.00 91.20 9.84 o 4 10 1 83.18 68.80 11.54 o 5 10 1 13.43 25.08 16.34 o 6 10 1 0.00 -14.81 15.63 o 7 10 1 0.18 -0.92 17.91 o -7 11 1 2.95 -9.32 17.25 o -6 11 1 93.90 90.97 30.43 o -5 11 1 7.32 12.16 11.78 o -4 11 1 98.23 112.60 13.69 o -3 11 1 158.71 148.20 16.50 o -2 11 1 1845.87 1827.87 31.61 o -1 11 1 508.75 498.54 23.37 o 0 11 1 2316.72 2411.10 56.74 o 1 11 1 1484.12 1411.54 36.97 o 2 11 1 2173.40 2193.98 37.42 o 3 11 1 875.02 831.35 22.28 o 4 11 1 2015.23 2021.50 82.27 o 5 11 1 279.75 234.15 29.24 o 6 11 1 300.48 371.80 43.90 o 7 11 1 32.76 9.99 21.09 o -7 12 1 184.94 192.97 34.16 o -6 12 1 0.40 -15.35 15.35 o -5 12 1 900.90 887.29 35.73 o -4 12 1 48.56 49.61 12.91 o -3 12 1 580.28 611.35 27.97 o -2 12 1 3.36 5.96 9.77 o -1 12 1 2231.45 2325.87 50.91 o 0 12 1 114.68 103.79 16.92 o 1 12 1 1127.18 1064.19 34.06 o 2 12 1 95.12 100.06 10.50 o 3 12 1 627.07 631.98 20.43 o 4 12 1 194.75 190.44 19.60 o 5 12 1 45.99 40.29 20.91 o 6 12 1 17.06 0.19 17.15 o -6 13 1 5.72 -9.92 17.24 o -5 13 1 110.53 109.06 18.58 o -4 13 1 44.35 23.88 12.44 o -3 13 1 335.70 348.79 23.83 o -2 13 1 317.07 298.81 22.64 o -1 13 1 1089.66 1087.02 55.43 o 0 13 1 1138.96 1094.59 44.14 o 1 13 1 433.68 441.96 24.54 o 2 13 1 1329.89 1271.22 27.54 o 3 13 1 2301.99 2299.16 96.04 o 4 13 1 566.54 584.51 29.81 o 5 13 1 173.31 242.70 32.48 o 6 13 1 177.98 146.54 27.58 o -6 14 1 157.43 177.65 32.21 o -5 14 1 168.80 156.54 21.47 o -4 14 1 969.06 942.83 37.89 o -3 14 1 6.94 4.66 11.22 o -2 14 1 771.60 790.54 32.93 o -1 14 1 220.83 214.80 21.74 o 0 14 1 1664.25 1647.89 53.46 o 1 14 1 44.39 33.71 12.43 o 2 14 1 452.37 433.32 21.55 o 3 14 1 32.77 27.16 10.93 o 4 14 1 4.83 1.01 11.51 o 5 14 1 6.70 -13.74 16.46 o 6 14 1 3.48 -5.00 18.75 o -6 15 1 42.93 39.22 24.05 o -5 15 1 60.81 69.07 17.70 o -4 15 1 112.76 106.04 18.51 o -3 15 1 102.61 114.68 18.65 o -2 15 1 28.79 20.43 12.67 o -1 15 1 878.96 839.75 34.75 o 0 15 1 134.57 88.44 19.31 o 1 15 1 727.21 708.93 32.07 o 2 15 1 9.89 20.01 10.42 o 3 15 1 413.84 440.36 23.22 o 4 15 1 32.27 10.40 13.46 o 5 15 1 295.57 302.85 36.63 o -5 16 1 37.85 50.65 17.37 o -4 16 1 132.54 142.49 21.78 o -3 16 1 168.07 232.33 29.40 o -2 16 1 241.00 214.97 23.44 o -1 16 1 54.02 72.93 41.58 o 0 16 1 356.78 352.19 29.78 o 1 16 1 299.55 333.38 30.30 o 2 16 1 20.09 18.54 10.71 o 3 16 1 172.43 195.86 19.76 o 4 16 1 41.97 32.24 15.73 o 5 16 1 21.19 43.44 21.44 o -5 17 1 0.46 0.06 15.18 o -4 17 1 178.35 150.43 22.50 o -3 17 1 2.41 -10.40 10.40 o -2 17 1 224.49 241.07 25.64 o -1 17 1 54.89 37.54 18.21 o 0 17 1 637.30 600.31 37.23 o 1 17 1 8.07 -10.08 14.81 o 2 17 1 330.07 399.67 30.36 o 3 17 1 57.36 33.98 13.35 o 4 17 1 513.76 565.65 33.87 o 5 17 1 6.65 -16.63 19.36 o -4 18 1 3.10 4.64 16.39 o -3 18 1 317.89 364.70 34.70 o -2 18 1 29.16 30.68 15.79 o -1 18 1 398.30 370.63 33.78 o 0 18 1 11.35 -5.60 14.67 o 1 18 1 72.74 68.69 40.07 o 2 18 1 12.21 13.77 14.66 o 3 18 1 1.14 -0.37 15.74 o 4 18 1 3.61 6.22 15.28 o -4 19 1 24.51 6.41 16.51 o -3 19 1 75.45 94.16 17.82 o -2 19 1 7.87 -6.87 14.61 o -1 19 1 7.06 8.32 16.86 o 0 19 1 125.89 110.57 23.97 o 1 19 1 13.37 21.84 18.06 o 2 19 1 63.15 69.15 19.03 o 3 19 1 88.89 101.51 22.03 o 4 19 1 25.14 23.62 24.61 o -3 20 1 13.27 -16.64 16.64 o -2 20 1 40.31 67.25 23.24 o -1 20 1 13.58 -5.08 16.92 o 0 20 1 21.77 35.17 21.02 o 1 20 1 0.73 -11.79 17.73 o 2 20 1 86.27 110.26 28.11 o 3 20 1 0.35 3.34 17.50 o -2 21 1 0.08 -3.19 18.22 o -1 21 1 74.44 56.61 22.73 o 0 21 1 0.16 -17.17 17.35 o 1 21 1 171.26 203.41 33.05 o 2 21 1 13.41 32.60 22.33 o 0 22 1 7.65 -16.78 19.69 o -8 0 2 27.54 63.88 31.59 o -6 0 2 1580.92 1602.35 77.82 o -4 0 2 660.27 720.26 20.22 o -2 0 2 98.00 155.64 13.71 o 0 0 2 5121.42 5515.60 44.92 o 2 0 2 1925.72 2024.58 36.47 o 4 0 2 4087.51 4158.71 103.14 o 6 0 2 2175.91 2119.66 92.68 o 8 0 2 230.84 207.44 48.78 o -8 1 2 80.07 72.83 23.84 o -7 1 2 377.50 376.65 33.03 o -6 1 2 1888.39 1964.86 74.33 o -5 1 2 4404.93 4342.92 77.38 o -4 1 2 3143.15 3179.90 50.74 o -3 1 2 7724.79 7894.59 110.28 o -2 1 2 4617.08 4902.52 50.70 o -1 1 2 51319.04 55550.85 218.34 o 0 1 2 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