#------------------------------------------------------------------------------ #$Date: 2013-08-28 13:42:33 +0300 (Wed, 28 Aug 2013) $ #$Revision: 88054 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/89/2018946.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_2018946_Fobs loop_ _publ_author_name 'Bats, Jan W.' 'Schell, Peter' 'Engels, Joachim W.' _publ_section_title ; Biphenyl- and phenylnaphthalenyl-substituted 1H-imidazole-4,5-dicarbonitrile catalysts for the coupling reaction of nucleoside methyl phosphonamidites ; _journal_coeditor_code EG3118 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 529 _journal_page_last 533 _journal_volume 69 _journal_year 2013 _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 93.976 _cell_angle_gamma 90.000 _cell_length_a 9.7710 _cell_length_b 16.8070 _cell_length_c 19.6920 _exptl_crystal_F_000 1248.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file eg3118Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' schell1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 283.84 _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 23.48 23.83 7.94 o 4 0 0 5078.73 5222.13 68.99 o 6 0 0 587.82 556.32 25.43 o 8 0 0 192.90 190.63 31.77 o 10 0 0 586.20 635.61 45.29 o 1 1 0 11.83 23.83 3.18 o 2 1 0 410.80 429.50 12.73 o 3 1 0 1011.30 939.53 20.70 o 4 1 0 539.35 540.58 19.08 o 5 1 0 970.14 1002.14 26.25 o 6 1 0 108.30 119.13 23.03 o 7 1 0 468.56 468.78 31.78 o 8 1 0 23.35 31.77 28.59 o 9 1 0 81.24 71.48 33.36 o 10 1 0 44.30 63.53 34.15 o 11 1 0 56.48 71.47 39.71 o 0 2 0 5467.04 5063.52 65.87 o 1 2 0 358.75 334.15 8.75 o 2 2 0 9304.26 8798.17 109.77 o 3 2 0 25.91 15.88 13.50 o 4 2 0 1028.92 1098.05 23.87 o 5 2 0 0.82 7.94 14.29 o 6 2 0 6.89 0.00 15.88 o 7 2 0 1619.15 1686.68 43.76 o 8 2 0 69.28 47.65 32.56 o 9 2 0 1110.57 993.67 45.31 o 10 2 0 73.94 87.36 31.77 o 11 2 0 0.72 55.59 38.12 o 1 3 0 18.22 7.94 7.15 o 2 3 0 27953.75 27475.83 330.47 o 3 3 0 83.81 103.25 16.68 o 4 3 0 6579.61 6461.71 86.00 o 5 3 0 903.63 970.16 27.83 o 6 3 0 25.49 39.71 23.82 o 7 3 0 5.10 15.88 22.24 o 8 3 0 2.74 23.82 27.79 o 9 3 0 40.44 55.59 34.15 o 10 3 0 7.04 23.82 34.15 o 11 3 0 2.47 39.71 39.71 o 0 4 0 80564.79 89205.86 1046.28 o 1 4 0 335.60 286.18 11.13 o 2 4 0 967.70 963.30 20.70 o 3 4 0 232.69 214.52 18.27 o 4 4 0 144.79 166.81 19.86 o 5 4 0 174.00 182.69 22.24 o 6 4 0 429.31 468.78 29.40 o 7 4 0 277.67 270.08 30.19 o 8 4 0 0.68 7.94 24.62 o 9 4 0 164.00 182.67 34.95 o 10 4 0 2.30 47.65 35.74 o 11 4 0 126.68 95.30 39.71 o 12 4 0 25.43 0.00 27.79 o 1 5 0 998.76 979.30 18.31 o 2 5 0 6376.07 6073.82 78.94 o 3 5 0 228.61 238.34 17.48 o 4 5 0 2028.73 2183.08 40.63 o 5 5 0 1130.58 1121.48 32.61 o 6 5 0 382.71 413.13 30.99 o 7 5 0 5.76 7.94 21.44 o 8 5 0 192.37 190.62 31.77 o 9 5 0 54.08 55.59 34.94 o 10 5 0 16.50 23.82 28.59 o 11 5 0 1.13 95.29 43.68 o 12 5 0 74.35 15.88 51.62 o 0 6 0 38522.13 38756.89 457.53 o 1 6 0 400.33 397.41 14.31 o 2 6 0 1198.18 1114.42 23.08 o 3 6 0 20.67 39.71 15.09 o 4 6 0 309.09 262.18 20.66 o 5 6 0 186.85 150.92 24.62 o 6 6 0 39.39 55.59 29.38 o 7 6 0 14.87 7.94 21.44 o 8 6 0 25.07 47.65 29.38 o 9 6 0 209.57 214.45 34.95 o 10 6 0 63.94 63.53 38.91 o 11 6 0 146.80 127.07 46.06 o 12 6 0 5.70 0.00 27.00 o 1 7 0 77.72 39.71 11.91 o 2 7 0 157.83 142.98 14.30 o 3 7 0 0.07 7.94 14.29 o 4 7 0 145.02 158.86 23.03 o 5 7 0 684.99 731.22 33.38 o 6 7 0 133.89 111.19 27.80 o 7 7 0 782.84 739.12 36.56 o 8 7 0 31.83 47.65 30.18 o 9 7 0 87.91 127.07 35.74 o 10 7 0 71.33 95.30 38.12 o 11 7 0 4.88 7.94 28.59 o 0 8 0 560.75 580.27 18.28 o 1 8 0 33.30 31.77 12.71 o 2 8 0 8.57 7.94 11.12 o 3 8 0 26.69 23.82 15.88 o 4 8 0 30.86 71.47 22.24 o 5 8 0 32.46 31.77 27.80 o 6 8 0 1449.89 1503.25 42.95 o 7 8 0 218.93 158.86 30.18 o 8 8 0 6.64 39.71 29.38 o 9 8 0 249.15 262.11 37.33 o 10 8 0 36.21 63.53 37.32 o 11 8 0 40.07 103.24 45.27 o 1 9 0 61.22 95.30 15.09 o 2 9 0 5772.66 5997.56 82.48 o 3 9 0 0.97 7.94 14.29 o 4 9 0 2215.32 2118.16 45.39 o 5 9 0 62.17 71.48 28.59 o 6 9 0 137.80 71.48 27.80 o 7 9 0 0.11 15.88 26.21 o 8 9 0 57.39 103.24 33.35 o 9 9 0 58.31 55.59 31.77 o 10 9 0 34.27 47.65 35.74 o 11 9 0 15.04 47.65 45.27 o 0 10 0 9395.56 9839.07 122.28 o 1 10 0 36.13 23.82 15.09 o 2 10 0 42.36 47.65 18.27 o 3 10 0 774.85 778.99 28.62 o 4 10 0 149.80 135.02 26.21 o 5 10 0 44.02 47.65 26.21 o 6 10 0 10.94 23.82 23.03 o 7 10 0 53.10 79.42 29.38 o 8 10 0 158.03 166.79 34.95 o 9 10 0 40.87 63.53 32.56 o 10 10 0 14.33 47.65 31.76 o 11 10 0 5.10 0.00 26.21 o 1 11 0 221.83 214.47 19.86 o 2 11 0 175.82 174.74 21.45 o 3 11 0 13.61 23.82 19.85 o 4 11 0 250.24 222.41 27.80 o 5 11 0 126.00 135.02 30.18 o 6 11 0 629.27 635.67 37.35 o 7 11 0 624.89 627.70 40.52 o 8 11 0 0.62 31.76 28.59 o 9 11 0 63.36 31.77 33.35 o 10 11 0 61.31 127.06 45.27 o 0 12 0 189.80 150.92 21.45 o 1 12 0 9.02 15.88 18.26 o 2 12 0 13.23 39.71 22.24 o 3 12 0 29.15 23.82 21.44 o 4 12 0 614.28 572.13 34.17 o 5 12 0 0.00 7.94 23.03 o 6 12 0 792.41 770.85 41.32 o 7 12 0 103.76 79.42 34.94 o 8 12 0 24.48 47.65 38.12 o 9 12 0 93.29 71.48 40.50 o 10 12 0 12.94 0.00 21.44 o 1 13 0 51.20 63.53 22.24 o 2 13 0 3684.71 3794.75 66.17 o 3 13 0 129.45 111.19 26.21 o 4 13 0 126.45 119.13 29.39 o 5 13 0 129.80 150.90 30.97 o 6 13 0 125.73 150.90 34.94 o 7 13 0 1.76 15.88 29.38 o 8 13 0 2.21 15.88 38.12 o 9 13 0 16.49 23.82 36.53 o 10 13 0 12.22 7.94 35.74 o 0 14 0 1203.36 1200.59 36.57 o 1 14 0 1.02 15.88 23.03 o 2 14 0 138.53 111.19 27.80 o 3 14 0 1.45 7.94 20.65 o 4 14 0 23.88 23.82 24.62 o 5 14 0 289.12 246.24 34.95 o 6 14 0 2.89 7.94 27.79 o 7 14 0 103.79 103.24 38.12 o 8 14 0 72.60 31.77 30.18 o 9 14 0 1.77 23.82 33.35 o 1 15 0 0.76 31.76 21.44 o 2 15 0 117.48 95.30 28.59 o 3 15 0 9.96 31.76 27.79 o 4 15 0 0.00 15.88 24.62 o 5 15 0 41.29 31.77 27.79 o 6 15 0 51.89 15.88 27.00 o 7 15 0 99.63 95.30 38.91 o 8 15 0 214.83 150.91 50.83 o 9 15 0 25.48 7.94 43.68 o 0 16 0 138.05 127.07 28.59 o 1 16 0 197.03 190.62 30.98 o 2 16 0 4.26 31.76 26.21 o 3 16 0 159.94 142.96 31.77 o 4 16 0 4.98 31.76 27.79 o 5 16 0 20.84 15.88 23.03 o 6 16 0 614.80 667.38 47.67 o 7 16 0 35.47 55.59 37.32 o 8 16 0 167.37 103.25 42.09 o 1 17 0 336.71 333.62 36.54 o 2 17 0 9.27 39.71 29.38 o 3 17 0 78.33 103.24 33.35 o 4 17 0 19.98 23.82 28.59 o 5 17 0 97.90 63.53 34.15 o 6 17 0 72.93 95.30 42.09 o 7 17 0 2.99 0.00 30.97 o 0 18 0 1.43 0.00 19.06 o 1 18 0 1.13 47.65 28.59 o 2 18 0 451.36 468.70 38.93 o 3 18 0 13.55 23.82 30.97 o 4 18 0 19.16 15.88 27.00 o 5 18 0 85.56 103.24 41.30 o 6 18 0 43.49 0.00 24.62 o 1 19 0 71.34 63.53 32.56 o 2 19 0 92.96 103.24 37.33 o 3 19 0 141.17 127.07 37.33 o 4 19 0 0.39 15.88 30.97 o 5 19 0 3.50 0.00 26.21 o 6 19 0 36.26 23.82 32.56 o 0 20 0 190.36 270.04 40.51 o 1 20 0 372.76 373.34 46.07 o 2 20 0 1.29 39.71 37.32 o 3 20 0 151.49 135.01 41.30 o 4 20 0 59.80 127.06 48.44 o 1 21 0 220.80 206.50 50.83 o 2 21 0 18.34 71.47 44.47 o 3 21 0 28.86 55.59 45.27 o -11 0 1 27.46 31.77 26.21 o -9 0 1 0.00 23.82 25.41 o -7 0 1 660.79 739.10 34.17 o -5 0 1 4.45 7.94 13.50 o -3 0 1 5656.66 5109.83 67.70 o -1 0 1 49559.22 56768.79 733.48 o 1 0 1 23325.15 22738.47 295.08 o 3 0 1 212.94 206.58 15.10 o 5 0 1 307.63 325.75 20.66 o 7 0 1 257.46 206.53 27.80 o 9 0 1 0.04 47.65 34.15 o 11 0 1 127.13 174.72 44.47 o -11 1 1 35.20 103.24 40.50 o -10 1 1 20.73 55.59 36.53 o -9 1 1 447.98 436.95 39.72 o -8 1 1 12.34 31.77 28.59 o -7 1 1 2.46 23.82 25.41 o -6 1 1 8.85 7.94 19.85 o -5 1 1 481.97 548.36 22.25 o -4 1 1 4.83 7.94 10.32 o -3 1 1 24.31 23.82 13.50 o -2 1 1 746.47 708.75 15.13 o -1 1 1 377.71 350.26 7.96 o 1 1 1 146.06 135.12 5.56 o 2 1 1 1774.56 1758.39 27.18 o 3 1 1 867.53 891.38 20.69 o 4 1 1 46.71 47.65 15.09 o 5 1 1 2867.78 2983.48 48.66 o 6 1 1 93.31 111.19 22.24 o 7 1 1 29.59 39.71 25.41 o 8 1 1 0.00 31.76 28.59 o 9 1 1 94.33 79.42 33.36 o 10 1 1 110.20 119.13 38.12 o 11 1 1 25.78 63.53 37.32 o -11 2 1 0.36 15.88 34.94 o -10 2 1 202.51 206.51 39.71 o -9 2 1 183.84 190.62 35.74 o -8 2 1 0.65 31.76 27.79 o -7 2 1 13.71 31.77 23.03 o -6 2 1 0.00 7.94 15.09 o -5 2 1 181.97 230.36 19.06 o -4 2 1 57.41 71.48 15.09 o -3 2 1 429.54 429.28 18.28 o -2 2 1 480.62 461.34 14.32 o -1 2 1 683.07 605.59 11.95 o 0 2 1 11.46 31.77 3.97 o 1 2 1 93.61 79.45 6.36 o 2 2 1 7.30 15.88 11.12 o 3 2 1 40.79 23.83 15.09 o 4 2 1 2019.01 2176.24 35.87 o 5 2 1 239.22 198.60 19.07 o 6 2 1 195.20 198.58 24.62 o 7 2 1 40.87 47.65 27.80 o 8 2 1 361.59 349.54 34.95 o 9 2 1 3.40 31.76 30.97 o 10 2 1 285.40 230.35 38.92 o 11 2 1 89.66 142.95 43.68 o -11 3 1 19.58 47.65 37.32 o -10 3 1 128.45 142.96 38.92 o -9 3 1 756.45 866.19 45.30 o -8 3 1 2.68 15.88 24.62 o -7 3 1 845.77 826.68 34.97 o -6 3 1 0.85 7.94 19.06 o -5 3 1 3943.88 4290.08 66.31 o -4 3 1 956.12 986.44 24.66 o -3 3 1 5.31 23.82 15.09 o -2 3 1 2771.56 2722.26 40.03 o -1 3 1 10969.17 10274.62 122.44 o 0 3 1 4454.43 4250.03 53.43 o 1 3 1 11206.42 10665.69 128.25 o 2 3 1 9971.36 9738.71 120.10 o 3 3 1 3264.00 3223.88 46.40 o 4 3 1 3978.32 4191.19 60.79 o 5 3 1 752.87 802.97 27.03 o 6 3 1 288.28 293.93 25.42 o 7 3 1 0.00 23.82 26.21 o 8 3 1 10.09 23.82 26.21 o 9 3 1 127.72 150.90 36.53 o 10 3 1 14.10 31.76 31.76 o 11 3 1 0.20 23.82 33.35 o -11 4 1 0.45 55.59 35.74 o -10 4 1 299.07 349.50 42.89 o -9 4 1 24.89 55.59 34.94 o -8 4 1 58.16 79.42 31.77 o -7 4 1 3.76 31.76 27.00 o -6 4 1 0.12 15.88 23.82 o -5 4 1 339.54 397.26 24.63 o -4 4 1 153.53 142.98 19.06 o -3 4 1 2005.29 2216.97 37.48 o -2 4 1 2040.01 2155.43 34.33 o -1 4 1 8009.91 7559.18 91.13 o 0 4 1 72.53 55.60 9.53 o 1 4 1 30054.00 30511.02 360.53 o 2 4 1 2220.74 2204.18 33.54 o 3 4 1 7.37 7.94 10.32 o 4 4 1 266.22 278.07 19.86 o 5 4 1 695.12 691.58 27.82 o 6 4 1 17.45 15.88 21.44 o 7 4 1 32.96 31.77 22.24 o 8 4 1 599.43 588.00 38.14 o 9 4 1 26.61 63.53 37.32 o 10 4 1 44.71 63.53 33.35 o 11 4 1 107.25 150.89 40.50 o 12 4 1 101.55 111.18 48.44 o -12 5 1 0.34 0.00 23.82 o -11 5 1 70.58 95.30 42.88 o -10 5 1 15.89 39.71 34.94 o -9 5 1 59.71 71.47 32.56 o -8 5 1 9.72 31.76 28.59 o -7 5 1 75.79 71.48 29.38 o -6 5 1 0.01 7.94 19.85 o -5 5 1 37.58 47.65 22.24 o -4 5 1 1269.14 1344.84 32.63 o -3 5 1 18.74 23.82 14.29 o -2 5 1 278.69 301.95 14.30 o -1 5 1 10353.13 9919.38 119.82 o 0 5 1 6523.20 6529.13 82.42 o 1 5 1 4595.88 4225.98 57.04 o 2 5 1 24.02 23.82 11.91 o 3 5 1 2081.69 2168.53 36.67 o 4 5 1 694.51 810.91 25.44 o 5 5 1 41.52 31.77 22.24 o 6 5 1 71.84 79.42 24.62 o 7 5 1 237.51 206.52 29.39 o 8 5 1 437.54 413.12 34.96 o 9 5 1 347.97 349.52 37.33 o 10 5 1 8.23 7.94 27.00 o 11 5 1 1.62 39.71 34.15 o -12 6 1 9.63 15.88 57.97 o -11 6 1 769.47 842.25 53.24 o -10 6 1 79.09 47.65 34.94 o -9 6 1 371.09 341.58 37.34 o -8 6 1 1.99 31.76 23.03 o -7 6 1 272.32 246.25 31.77 o -6 6 1 1.87 7.94 20.65 o -5 6 1 695.67 691.52 31.00 o -4 6 1 11.35 15.88 16.68 o -3 6 1 4578.76 5002.88 71.24 o -2 6 1 99.79 95.31 13.50 o -1 6 1 5763.51 5765.51 74.78 o 0 6 1 1237.18 1234.34 23.09 o 1 6 1 964.86 962.91 20.69 o 2 6 1 785.08 819.21 19.09 o 3 6 1 299.14 278.08 15.89 o 4 6 1 1188.43 1296.73 30.23 o 5 6 1 507.53 516.52 27.81 o 6 6 1 201.38 214.46 28.59 o 7 6 1 83.11 79.42 29.38 o 8 6 1 196.16 182.68 30.18 o 9 6 1 45.96 47.65 29.38 o 10 6 1 233.08 254.16 42.10 o 11 6 1 69.01 119.12 42.88 o 12 6 1 56.35 0.00 27.80 o -12 7 1 0.02 0.00 27.00 o -11 7 1 23.72 39.71 43.68 o -10 7 1 141.62 135.01 38.92 o -9 7 1 172.50 135.02 34.95 o -8 7 1 7.87 23.82 27.00 o -7 7 1 489.45 468.76 34.16 o -6 7 1 83.00 87.36 28.59 o -5 7 1 40.93 23.82 19.85 o -4 7 1 81.36 103.25 21.44 o -3 7 1 396.70 381.42 17.48 o -2 7 1 386.04 389.38 16.69 o -1 7 1 8933.39 9125.56 113.06 o 0 7 1 2210.72 2312.91 36.69 o 1 7 1 5116.28 4963.27 64.95 o 2 7 1 1376.56 1440.83 27.86 o 3 7 1 670.77 699.56 20.67 o 4 7 1 516.88 564.23 25.43 o 5 7 1 750.36 778.97 32.59 o 6 7 1 200.85 254.17 30.98 o 7 7 1 61.79 63.53 27.00 o 8 7 1 861.24 778.86 38.94 o 9 7 1 371.38 413.07 39.72 o 10 7 1 6.48 47.65 34.94 o 11 7 1 10.40 15.88 42.09 o -11 8 1 87.96 119.12 45.27 o -10 8 1 120.96 87.36 33.36 o -9 8 1 0.00 23.82 25.41 o -8 8 1 10.79 31.76 30.18 o -7 8 1 1302.89 1272.23 43.73 o -6 8 1 2.87 23.82 23.03 o -5 8 1 766.25 747.16 33.38 o -4 8 1 168.10 190.63 23.83 o -3 8 1 17.53 7.94 12.71 o -2 8 1 65.49 79.42 15.09 o -1 8 1 212.90 206.54 14.30 o 0 8 1 2.45 7.94 9.53 o 1 8 1 8.07 15.88 12.71 o 2 8 1 307.24 309.86 16.68 o 3 8 1 38.64 39.71 15.88 o 4 8 1 1687.76 1727.07 39.00 o 5 8 1 190.06 198.57 26.21 o 6 8 1 783.10 850.42 37.36 o 7 8 1 1281.67 1232.44 42.14 o 8 8 1 19.12 47.65 28.59 o 9 8 1 53.52 87.36 34.94 o 10 8 1 11.04 31.76 39.71 o 11 8 1 56.13 119.12 45.27 o -11 9 1 81.21 111.18 45.27 o -10 9 1 5.11 15.88 30.18 o -9 9 1 408.59 421.02 39.72 o -8 9 1 19.10 15.88 23.82 o -7 9 1 749.97 723.17 38.94 o -6 9 1 114.74 142.96 29.39 o -5 9 1 411.72 389.30 30.19 o -4 9 1 321.12 309.83 27.01 o -3 9 1 1205.84 1328.33 32.61 o -2 9 1 5.87 15.88 14.29 o -1 9 1 185.19 198.58 15.89 o 0 9 1 54.07 55.59 14.30 o 1 9 1 992.78 1041.85 23.86 o 2 9 1 1445.47 1448.30 30.24 o 3 9 1 12.35 15.88 16.68 o 4 9 1 298.56 278.04 25.42 o 5 9 1 49.17 39.71 25.41 o 6 9 1 83.44 63.53 26.21 o 7 9 1 80.58 87.36 30.18 o 8 9 1 505.26 524.35 38.93 o 9 9 1 1.70 31.76 30.18 o 10 9 1 42.11 79.41 39.71 o 11 9 1 15.81 31.76 52.41 o -11 10 1 172.12 119.13 44.48 o -10 10 1 12.82 15.88 30.18 o -9 10 1 13.50 31.76 33.35 o -8 10 1 66.31 63.53 31.77 o -7 10 1 9.84 7.94 23.03 o -6 10 1 357.05 405.14 33.36 o -5 10 1 572.65 564.17 31.78 o -4 10 1 75.87 47.65 23.83 o -3 10 1 78.38 103.25 22.24 o -2 10 1 0.01 7.94 13.50 o -1 10 1 118.55 103.25 16.68 o 0 10 1 81.97 87.36 16.68 o 1 10 1 1597.00 1639.47 32.63 o 2 10 1 878.52 898.39 26.24 o 3 10 1 68.73 79.42 22.24 o 4 10 1 5.04 15.88 23.82 o 5 10 1 348.66 349.54 29.39 o 6 10 1 254.89 317.73 32.57 o 7 10 1 37.83 31.77 30.97 o 8 10 1 44.94 39.71 30.18 o 9 10 1 32.53 55.59 38.91 o 10 10 1 33.25 39.71 38.91 o 11 10 1 31.71 87.35 60.35 o -10 11 1 13.60 7.94 28.59 o -9 11 1 109.06 103.24 40.50 o -8 11 1 9.25 31.76 29.38 o -7 11 1 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