#------------------------------------------------------------------------------ #$Date: 2016-04-03 00:08:08 +0300 (Sun, 03 Apr 2016) $ #$Revision: 180967 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/47/2204753.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_2204753_Fobs loop_ _publ_author_name 'Benniston, Andrew C.' 'Clegg, William' 'Harrington, Ross W.' 'Li, Peiyi' _publ_section_title ; A sterically constrained bis(2,2':6',2''-terpyridine) ligand ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2452 _journal_page_last o2454 _journal_volume 60 _journal_year 2004 _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 101.839 _cell_angle_gamma 90.000 _cell_length_a 8.5942 _cell_length_b 42.2880 _cell_length_c 13.8795 _exptl_crystal_F_000 1984.00 _reflns_d_resolution_high 0.8220 _cod_data_source_file lh6325Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wc111 (acb) in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.32 _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 1 0 0 8258.75 9519.71 1120.46 o 4 0 0 4590.43 4957.12 441.75 o 5 0 0 2072.55 2265.05 155.73 o 6 0 0 1415.27 1585.22 124.97 o 7 0 0 4.44 2.22 11.81 o 8 0 0 173.37 237.79 31.10 o 9 0 0 1074.68 1002.62 109.89 o 10 0 0 308.32 310.28 39.98 o 1 1 0 46.77 79.11 7.29 o 2 1 0 439.80 391.81 27.83 o 3 1 0 175.56 184.56 13.47 o 4 1 0 1451.34 1357.32 160.17 o 5 1 0 9.26 26.67 2.91 o 6 1 0 173.24 171.83 9.44 o 7 1 0 22.98 19.07 4.23 o 8 1 0 68.26 57.94 11.21 o 9 1 0 133.64 150.94 17.35 o 10 1 0 16.76 7.79 10.99 o 1 2 0 136.52 138.20 9.54 o 2 2 0 17119.33 17697.97 1242.70 o 3 2 0 841.74 868.60 62.05 o 4 2 0 316.26 291.17 16.17 o 5 2 0 346.17 380.86 21.01 o 6 2 0 148.76 131.97 8.28 o 7 2 0 194.94 200.03 18.71 o 8 2 0 0.83 -2.04 9.31 o 9 2 0 97.85 106.87 14.30 o 10 2 0 1.80 3.81 10.47 o 1 3 0 444.80 618.34 51.67 o 2 3 0 33835.50 33910.09 3011.99 o 3 3 0 3861.97 3877.55 228.06 o 4 3 0 26.17 21.28 2.66 o 5 3 0 300.66 297.03 18.42 o 6 3 0 142.89 140.01 8.13 o 7 3 0 136.62 166.39 11.72 o 8 3 0 63.33 89.77 12.70 o 9 3 0 3.14 -0.85 22.68 o 10 3 0 0.16 -15.32 10.21 o 1 4 0 168.07 148.82 11.94 o 2 4 0 1083.60 1349.84 141.93 o 3 4 0 9438.05 8089.04 631.03 o 4 4 0 122.19 95.55 7.05 o 5 4 0 1645.82 1817.20 142.92 o 6 4 0 165.53 201.55 12.10 o 7 4 0 835.23 806.33 62.50 o 8 4 0 126.89 126.60 11.17 o 9 4 0 1.32 4.43 10.00 o 10 4 0 20.89 35.06 22.21 o 1 5 0 638.39 692.55 54.36 o 2 5 0 61.31 80.63 7.79 o 3 5 0 78.04 100.07 7.74 o 4 5 0 962.19 1016.31 60.44 o 5 5 0 455.32 492.41 29.64 o 6 5 0 933.21 919.29 65.72 o 7 5 0 344.71 334.05 30.90 o 8 5 0 302.05 322.14 23.04 o 9 5 0 17.43 16.19 9.98 o 10 5 0 317.80 326.48 45.13 o 0 6 0 36237.63 54275.94 6386.30 o 1 6 0 5104.42 4310.93 338.07 o 2 6 0 250.86 205.53 22.91 o 3 6 0 9912.04 9772.81 635.99 o 4 6 0 0.09 1.63 3.04 o 5 6 0 2712.23 3072.30 255.61 o 6 6 0 141.82 135.56 9.66 o 7 6 0 692.34 643.19 42.17 o 8 6 0 51.82 62.23 7.76 o 9 6 0 62.83 56.22 11.61 o 10 6 0 420.43 433.13 36.75 o 1 7 0 4045.68 3762.59 295.06 o 2 7 0 2168.74 2337.34 183.48 o 3 7 0 177.67 156.93 18.59 o 4 7 0 129.49 156.38 10.16 o 5 7 0 3132.75 3055.55 254.53 o 6 7 0 824.36 881.97 95.40 o 7 7 0 82.00 79.81 8.15 o 8 7 0 27.49 31.19 6.57 o 9 7 0 124.49 123.43 14.96 o 10 7 0 79.11 81.53 13.03 o 0 8 0 572.21 509.49 60.09 o 1 8 0 6660.64 6136.67 480.97 o 2 8 0 32366.44 35519.96 2779.25 o 3 8 0 957.83 926.73 60.06 o 4 8 0 119.34 101.88 7.90 o 5 8 0 272.15 370.56 31.46 o 6 8 0 251.41 266.08 23.23 o 7 8 0 270.30 321.99 27.77 o 8 8 0 772.63 816.04 53.10 o 9 8 0 772.88 799.88 61.83 o 10 8 0 314.86 348.10 30.94 o 1 9 0 2109.32 1857.65 121.19 o 2 9 0 3412.09 3330.18 261.27 o 3 9 0 462.91 409.53 32.78 o 4 9 0 515.91 591.22 39.26 o 5 9 0 222.52 227.37 16.06 o 6 9 0 51.79 51.28 6.83 o 7 9 0 366.84 373.50 31.47 o 8 9 0 150.86 160.92 13.25 o 9 9 0 56.63 86.58 12.15 o 10 9 0 138.33 181.34 18.87 o 0 10 0 7802.01 7151.82 841.51 o 1 10 0 1274.80 1345.93 88.00 o 2 10 0 270.23 240.05 19.43 o 3 10 0 4789.36 4062.68 317.03 o 4 10 0 72.85 56.63 8.89 o 5 10 0 88.95 113.10 8.67 o 6 10 0 19.42 27.64 5.35 o 7 10 0 5173.63 5466.76 428.27 o 8 10 0 59.14 76.02 8.20 o 9 10 0 472.21 538.12 35.89 o 10 10 0 42.65 47.61 17.19 o 1 11 0 2038.37 1769.90 146.90 o 2 11 0 68.64 44.75 4.29 o 3 11 0 8091.95 8559.32 665.29 o 4 11 0 2075.68 1897.29 149.36 o 5 11 0 1616.01 1471.17 115.76 o 6 11 0 963.46 953.81 74.84 o 7 11 0 1601.47 1565.07 159.70 o 8 11 0 1169.21 1169.20 74.81 o 9 11 0 7.21 -4.04 7.70 o 0 12 0 1489.42 1515.85 178.64 o 2 12 0 847.59 850.73 66.94 o 4 12 0 4268.18 4404.46 342.29 o 5 12 0 0.57 -3.27 6.55 o 6 12 0 129.90 168.10 15.37 o 7 12 0 681.88 658.05 52.97 o 8 12 0 155.01 150.13 12.37 o 9 12 0 3.76 -7.00 6.50 o 1 13 0 990.18 956.58 79.77 o 2 13 0 929.51 803.69 62.58 o 3 13 0 25.64 9.35 5.38 o 4 13 0 0.74 7.95 5.61 o 5 13 0 1090.45 1009.03 78.98 o 6 13 0 14.46 19.60 4.76 o 7 13 0 419.83 408.28 33.74 o 8 13 0 683.79 751.93 57.97 o 9 13 0 262.37 266.83 19.83 o 0 14 0 3002.47 2793.44 328.98 o 3 14 0 346.37 471.49 37.68 o 4 14 0 435.78 489.43 39.03 o 5 14 0 782.79 845.04 67.07 o 6 14 0 96.02 102.23 10.08 o 7 14 0 881.37 943.56 74.75 o 8 14 0 109.65 123.51 10.65 o 9 14 0 41.65 36.81 10.17 o 1 15 0 814.91 1076.88 89.45 o 2 15 0 2157.47 2018.48 131.90 o 3 15 0 5803.34 6552.85 513.63 o 4 15 0 9.89 33.48 7.01 o 5 15 0 1.28 8.04 3.88 o 6 15 0 192.93 176.18 29.46 o 7 15 0 39.18 69.99 8.46 o 8 15 0 163.61 172.15 16.19 o 9 15 0 102.65 118.69 13.88 o 0 16 0 464.63 442.39 52.61 o 1 16 0 709.31 740.28 61.84 o 2 16 0 5279.07 5741.78 372.12 o 3 16 0 1030.30 1208.47 95.14 o 4 16 0 10.20 13.40 4.68 o 5 16 0 18.07 14.89 5.73 o 6 16 0 663.83 624.29 50.08 o 7 16 0 163.12 164.20 15.20 o 8 16 0 177.57 185.39 21.04 o 9 16 0 85.70 43.26 27.59 o 1 17 0 61.12 90.53 8.59 o 2 17 0 1550.96 1733.01 112.72 o 3 17 0 1.92 10.87 2.98 o 4 17 0 24.29 34.88 4.79 o 5 17 0 215.03 171.93 15.21 o 6 17 0 369.48 377.40 31.02 o 7 17 0 1921.99 2006.80 155.91 o 8 17 0 84.64 82.54 13.09 o 9 17 0 68.47 80.48 16.60 o 0 18 0 1492.02 1494.10 176.30 o 1 18 0 4938.60 5025.71 417.64 o 2 18 0 2371.48 2339.99 194.68 o 4 18 0 12.02 13.01 3.59 o 5 18 0 697.34 702.35 55.72 o 6 18 0 0.11 8.82 6.90 o 7 18 0 238.63 276.98 23.96 o 8 18 0 5.14 4.91 7.01 o 9 18 0 336.64 301.95 27.36 o 1 19 0 6647.34 6603.95 549.16 o 2 19 0 1462.19 1304.94 154.32 o 3 19 0 13.27 12.16 2.96 o 4 19 0 3.97 1.85 3.29 o 5 19 0 388.34 337.80 32.03 o 6 19 0 743.34 661.60 53.02 o 7 19 0 1.25 4.21 6.08 o 8 19 0 162.72 133.98 18.94 o 9 19 0 168.81 178.08 18.58 o 0 20 0 496.66 588.29 69.91 o 1 20 0 362.16 351.69 33.90 o 2 20 0 5637.30 6446.03 535.93 o 3 20 0 859.21 884.16 69.40 o 4 20 0 1065.82 1102.68 86.18 o 5 20 0 14.83 10.54 7.72 o 6 20 0 348.20 333.77 27.89 o 7 20 0 46.59 63.36 10.76 o 8 20 0 59.40 42.32 10.05 o 9 20 0 24.03 17.53 7.86 o 1 21 0 566.37 627.96 52.74 o 2 21 0 3987.38 4115.45 342.16 o 3 21 0 1830.18 1957.29 153.02 o 4 21 0 0.33 -2.10 2.98 o 5 21 0 256.15 266.67 22.42 o 6 21 0 585.45 468.34 56.35 o 7 21 0 2168.89 1728.16 204.59 o 8 21 0 263.23 240.60 31.10 o 9 21 0 391.44 368.43 32.41 o 0 22 0 190.64 218.39 26.66 o 1 22 0 582.20 590.25 71.31 o 2 22 0 4325.40 4582.46 381.51 o 3 22 0 842.76 769.89 60.75 o 4 22 0 0.10 -1.35 4.79 o 5 22 0 9.59 12.63 5.85 o 6 22 0 12.85 7.48 5.14 o 8 22 0 211.97 207.16 27.36 o 9 22 0 25.23 56.92 10.06 o 1 23 0 375.47 387.99 38.93 o 2 23 0 212.25 221.66 27.59 o 3 23 0 113.86 94.70 13.09 o 4 23 0 415.65 414.24 32.75 o 5 23 0 14.70 11.22 4.91 o 6 23 0 12.61 20.11 6.08 o 7 23 0 264.15 235.92 29.93 o 8 23 0 102.77 132.58 18.71 o 9 23 0 96.20 105.19 13.22 o 0 24 0 1361.98 1406.42 166.25 o 1 24 0 1893.65 1873.87 156.16 o 2 24 0 430.19 484.66 40.84 o 3 24 0 605.20 535.45 64.07 o 4 24 0 113.51 131.17 17.54 o 5 24 0 109.75 114.10 15.90 o 6 24 0 2.99 -1.64 5.14 o 7 24 0 386.91 365.46 44.89 o 8 24 0 17.43 25.25 8.42 o 9 24 0 35.88 40.47 9.59 o 1 25 0 1094.77 1182.55 98.87 o 2 25 0 74.08 85.19 15.08 o 3 25 0 132.67 111.53 14.96 o 4 25 0 91.28 105.22 14.73 o 5 25 0 7.31 11.69 5.61 o 6 25 0 18.99 18.47 6.78 o 7 25 0 0.03 13.56 6.31 o 8 25 0 589.95 520.95 63.36 o 0 26 0 625.05 534.04 63.60 o 1 26 0 1235.34 1051.67 87.79 o 2 26 0 419.55 373.39 31.74 o 3 26 0 1446.90 1461.13 172.79 o 4 26 0 709.81 643.00 76.93 o 5 26 0 71.00 69.44 10.52 o 6 26 0 0.13 5.38 5.61 o 7 26 0 646.57 555.09 67.11 o 8 26 0 152.61 195.24 25.95 o 1 27 0 85.64 78.44 9.47 o 2 27 0 224.43 252.53 22.07 o 3 27 0 747.61 752.66 89.79 o 4 27 0 320.39 323.84 39.52 o 5 27 0 110.84 145.20 19.64 o 6 27 0 31.73 19.87 7.01 o 7 27 0 547.79 479.33 58.22 o 8 27 0 677.36 543.16 65.70 o 0 28 0 2798.88 3043.39 358.68 o 1 28 0 271.28 348.63 29.84 o 2 28 0 360.59 322.20 39.28 o 3 28 0 8.77 0.70 4.68 o 4 28 0 1202.63 1060.37 125.79 o 5 28 0 34.46 64.30 10.52 o 6 28 0 313.19 270.29 33.90 o 7 28 0 504.77 448.46 54.48 o 8 28 0 0.08 -6.08 6.55 o 1 29 0 55.70 61.93 6.69 o 2 29 0 673.99 648.15 77.39 o 3 29 0 206.62 240.13 30.16 o 4 29 0 565.35 487.75 58.69 o 5 29 0 105.02 70.85 10.76 o 6 29 0 0.48 6.08 6.31 o 7 29 0 309.50 221.89 28.06 o 8 29 0 11.66 25.49 7.95 o 0 30 0 830.26 932.70 110.60 o 1 30 0 105.53 120.97 11.66 o 2 30 0 395.67 411.76 49.57 o 3 30 0 257.74 214.65 26.89 o 4 30 0 194.92 207.63 26.42 o 5 30 0 861.35 697.72 83.47 o 6 30 0 499.47 428.12 52.14 o 7 30 0 0.57 -1.40 6.31 o 8 30 0 119.94 120.42 17.30 o 1 31 0 21.70 27.22 6.66 o 2 31 0 723.11 671.76 79.97 o 3 31 0 50.99 54.71 9.12 o 4 31 0 9.54 15.43 6.55 o 5 31 0 94.69 83.94 12.39 o 6 31 0 617.53 598.81 72.25 o 7 31 0 200.43 191.97 25.25 o 8 31 0 1.99 -1.87 7.95 o 0 32 0 46.07 77.39 11.46 o 1 32 0 1189.82 1156.86 96.56 o 2 32 0 29.42 23.62 6.31 o 3 32 0 2025.83 1744.99 206.46 o 4 32 0 104.79 101.95 14.73 o 5 32 0 363.42 314.25 38.81 o 6 32 0 549.99 498.27 60.33 o 7 32 0 1.45 -2.57 7.01 o 8 32 0 170.16 162.04 22.91 o 1 33 0 361.02 382.05 42.20 o 2 33 0 59.60 50.74 8.89 o 3 33 0 47.11 32.03 7.48 o 4 33 0 27.23 25.25 7.01 o 5 33 0 15.43 6.31 5.61 o 6 33 0 198.86 147.07 19.64 o 7 33 0 91.53 101.71 15.43 o 0 34 0 99.05 114.34 16.13 o 1 34 0 515.72 495.23 42.33 o 2 34 0 12.34 3.74 5.61 o 3 34 0 216.02 178.64 23.38 o 4 34 0 2.35 4.21 6.08 o 5 34 0 1.37 -2.57 6.08 o 6 34 0 716.15 603.72 72.72 o 7 34 0 258.30 333.89 41.62 o 1 35 0 3.56 11.22 6.31 o 2 35 0 13.48 29.46 7.48 o 3 35 0 90.38 120.42 16.83 o 4 35 0 151.15 83.01 12.39 o 5 35 0 122.30 127.90 18.47 o 6 35 0 517.39 456.88 55.42 o 7 35 0 12.83 7.48 7.01 o 0 36 0 87.42 99.14 14.73 o 1 36 0 604.82 628.04 75.52 o 2 36 0 209.22 177.94 23.62 o 3 36 0 107.88 97.27 14.03 o 4 36 0 2.66 8.65 6.55 o 5 36 0 141.93 121.35 17.30 o 6 36 0 256.38 211.14 27.12 o 7 36 0 0.32 1.87 7.25 o 1 37 0 1875.90 1918.25 226.80 o 2 37 0 228.35 232.42 29.70 o 3 37 0 3.97 -2.10 5.85 o 4 37 0 20.01 19.87 6.78 o 5 37 0 0.04 12.86 6.08 o 6 37 0 163.71 160.40 21.51 o 7 37 0 45.64 28.76 9.12 o 0 38 0 5331.59 5932.46 698.88 o 1 38 0 0.45 -2.10 6.08 o 2 38 0 65.23 75.52 11.92 o 3 38 0 228.38 229.14 29.46 o 4 38 0 0.45 1.87 6.31 o 5 38 0 81.37 79.73 12.63 o 6 38 0 30.86 24.32 7.95 o 1 39 0 139.82 136.08 19.41 o 2 39 0 45.87 42.56 8.65 o 3 39 0 88.44 69.68 11.46 o 4 39 0 195.95 167.18 22.45 o 5 39 0 0.00 -1.17 6.31 o 6 39 0 2.61 10.05 6.78 o 0 40 0 4080.40 4320.51 509.49 o 1 40 0 3529.99 3484.37 411.29 o 2 40 0 141.18 134.21 18.94 o 3 40 0 2698.95 2404.59 284.32 o 4 40 0 52.45 42.09 8.65 o 5 40 0 26.79 21.04 7.25 o 6 40 0 45.77 47.47 10.52 o 1 41 0 1352.75 1352.41 160.63 o 2 41 0 72.93 101.71 15.43 o 3 41 0 4.10 1.64 7.01 o 4 41 0 151.76 129.54 18.24 o 5 41 0 50.76 44.89 10.29 o 6 41 0 0.00 -1.40 7.72 o 1 42 0 1366.73 1422.32 169.05 o 2 42 0 2197.55 2376.77 281.28 o 3 42 0 503.81 525.63 63.83 o 4 42 0 63.58 58.22 11.22 o 5 42 0 215.96 233.82 30.16 o 1 43 0 12.80 0.00 8.18 o 2 43 0 9.44 4.91 7.72 o 3 43 0 262.66 283.15 36.24 o 4 43 0 98.96 102.18 15.20 o 5 43 0 205.52 208.80 27.82 o 1 44 0 707.58 705.43 85.11 o 2 44 0 694.32 714.55 86.28 o 3 44 0 110.72 133.04 19.17 o 4 44 0 0.07 -9.12 6.31 o 5 44 0 19.98 22.45 8.42 o 1 45 0 97.56 125.33 18.94 o 2 45 0 31.14 23.85 9.59 o 3 45 0 247.37 234.05 30.86 o 4 45 0 152.76 153.15 21.51 o 2 46 0 43.03 39.52 10.76 o 3 46 0 74.30 98.91 16.13 o 4 46 0 1382.88 1366.20 162.74 o 2 47 0 1154.66 1184.29 141.46 o 3 47 0 371.05 403.10 50.27 o 4 47 0 1.97 26.89 9.59 o 2 48 0 1085.20 1163.72 139.12 o 3 48 0 537.13 609.10 74.35 o 2 49 0 99.43 123.69 19.64 o 3 49 0 14.56 24.55 10.29 o 2 50 0 370.50 354.70 45.13 o -10 1 1 41.99 32.50 34.02 o -9 1 1 2.95 8.03 10.33 o -8 1 1 281.96 268.99 23.72 o -7 1 1 3.58 1.63 3.26 o -6 1 1 17.71 33.82 4.03 o -5 1 1 732.89 838.00 63.41 o -4 1 1 2060.88 2130.62 150.96 o -3 1 1 14714.09 15190.28 1261.01 o -2 1 1 0.10 7.62 7.72 o -1 1 1 591.14 529.58 36.04 o 1 1 1 654.62 605.83 33.51 o 2 1 1 21331.45 21502.89 1402.88 o 3 1 1 64.48 138.90 7.78 o 4 1 1 470.16 579.46 28.25 o 5 1 1 759.77 715.89 41.51 o 6 1 1 61.47 67.51 5.07 o 7 1 1 11.90 15.06 8.18 o 8 1 1 268.17 270.97 24.38 o 9 1 1 616.88 626.72 50.10 o 10 1 1 178.67 167.90 27.71 o -10 2 1 66.06 77.40 15.32 o -9 2 1 16.56 8.76 9.81 o -8 2 1 26.15 21.75 9.39 o -7 2 1 238.54 227.19 14.40 o -6 2 1 16.28 18.61 3.31 o -4 2 1 1494.35 1568.71 112.23 o -3 2 1 229.34 283.15 33.90 o -2 2 1 3256.21 3191.88 265.61 o 0 2 1 15.77 29.46 3.97 o 1 2 1 751.37 680.37 53.56 o 2 2 1 7016.91 6253.02 735.83 o 3 2 1 1779.08 1900.09 105.48 o 4 2 1 111.17 120.53 7.14 o 5 2 1 6.20 5.56 2.62 o 6 2 1 70.26 78.31 6.19 o 7 2 1 13.72 30.80 9.77 o 8 2 1 42.19 45.79 10.41 o 9 2 1 39.70 50.90 16.95 o 10 2 1 63.70 53.97 14.03 o -10 3 1 9.45 -16.32 10.90 o -9 3 1 116.83 186.56 19.17 o -8 3 1 20.81 11.61 9.48 o -7 3 1 24.23 19.65 4.38 o -6 3 1 39.14 58.96 5.53 o -5 3 1 393.15 442.92 31.58 o -3 3 1 516.43 467.80 42.38 o -2 3 1 39729.79 60185.71 7081.21 o -1 3 1 5632.08 4457.92 398.44 o 0 3 1 3.20 1.40 0.66 o 1 3 1 2412.07 2510.61 138.32 o 2 3 1 2043.94 1881.96 121.28 o 3 3 1 635.52 645.60 41.10 o 4 3 1 970.75 1041.44 53.68 o 5 3 1 345.20 328.41 17.73 o 6 3 1 73.75 81.65 6.26 o 7 3 1 13.31 19.03 8.89 o 8 3 1 109.56 147.86 15.85 o 9 3 1 185.57 219.42 21.16 o 10 3 1 470.40 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