#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/86/2218686.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_2218686_Fobs loop_ _publ_author_name 'Sunil, Abraham C.' 'Bezuidenhoudt, Barend C. B.' 'Janse van Rensburg, J. Marthinus' _publ_section_title ; Tetrakis(\m-4-ethylbenzoato-\k^2^O:O')bis[(4-ethylbenzoic acid-\kO)copper(II)] ; _journal_coeditor_code FI2063 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m939 _journal_volume 64 _journal_year 2008 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 81.848 _cell_angle_beta 88.594 _cell_angle_gamma 79.468 _cell_length_a 10.6167 _cell_length_b 10.7394 _cell_length_c 10.8096 _exptl_crystal_F_000 534.00 _reflns_d_resolution_high 0.7570 _[local]_cod_data_source_file fi2063Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 7IAS2_0m in P-1' _shelx_refln_list_code 4 _shelx_F_calc_maximum 200.30 _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' 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 2479.21 2690.28 52.57 o 3 0 0 208.74 186.56 6.00 o 4 0 0 1071.24 1250.29 30.79 o 5 0 0 39.47 54.79 4.38 o 6 0 0 3.68 4.01 3.28 o 7 0 0 97.61 91.11 7.14 o 8 0 0 2023.87 1990.53 52.01 o 9 0 0 142.43 145.83 10.83 o 10 0 0 415.26 436.00 19.64 o 11 0 0 209.12 230.47 25.25 o 12 0 0 423.64 446.72 41.70 o 13 0 0 291.47 259.35 34.69 o -13 1 0 32.22 35.79 25.68 o -12 1 0 240.12 246.28 34.99 o -11 1 0 712.19 624.60 49.42 o -10 1 0 13.95 24.12 16.13 o -9 1 0 493.89 504.97 21.75 o -8 1 0 367.33 340.17 28.82 o -7 1 0 299.23 289.41 14.00 o -6 1 0 187.16 202.19 13.48 o -5 1 0 43.64 56.66 6.19 o -4 1 0 88.18 89.33 3.45 o -3 1 0 249.12 275.49 6.52 o -2 1 0 12965.97 14659.34 200.66 o -1 1 0 5960.34 6483.72 91.46 o 1 1 0 1671.82 1522.73 43.34 o 2 1 0 7997.12 8527.83 220.81 o 3 1 0 586.48 536.98 13.53 o 4 1 0 6.77 5.52 6.83 o 5 1 0 781.67 821.60 21.23 o 6 1 0 2989.48 3193.04 73.26 o 7 1 0 1148.31 1191.09 31.70 o 8 1 0 2699.80 2877.59 69.54 o 9 1 0 52.64 51.96 12.39 o 10 1 0 643.00 630.87 18.61 o 11 1 0 213.13 225.75 23.87 o 12 1 0 236.63 207.56 24.96 o 13 1 0 355.71 360.75 37.29 o -13 2 0 164.98 143.60 33.49 o -12 2 0 19.78 -0.62 22.59 o -11 2 0 60.06 55.87 26.04 o -10 2 0 23.33 7.99 20.74 o -9 2 0 1988.68 1898.56 95.36 o -8 2 0 100.18 116.22 17.92 o -7 2 0 153.63 165.67 11.65 o -6 2 0 267.79 257.80 13.72 o -5 2 0 66.44 76.77 4.57 o -4 2 0 8.11 -0.37 5.20 o -3 2 0 15.99 4.93 1.46 o -2 2 0 1241.47 1602.85 24.60 o -1 2 0 1473.77 1465.09 19.44 o 0 2 0 3388.37 3617.68 46.58 o 1 2 0 1364.58 1292.08 18.86 o 2 2 0 459.21 574.85 9.80 o 3 2 0 14.16 12.45 2.08 o 4 2 0 94.09 130.41 5.41 o 5 2 0 2314.70 2510.10 57.40 o 6 2 0 1125.83 1134.99 28.94 o 7 2 0 1437.44 1507.90 60.83 o 8 2 0 2369.50 2466.40 59.99 o 9 2 0 131.91 141.41 12.47 o 10 2 0 158.36 161.11 12.45 o 11 2 0 331.14 341.70 25.41 o 12 2 0 223.86 216.76 23.59 o 13 2 0 40.54 -1.90 19.20 o 14 2 0 59.47 46.78 22.51 o -12 3 0 93.55 132.83 34.38 o -11 3 0 54.88 54.28 27.80 o -10 3 0 282.13 263.94 37.77 o -9 3 0 390.82 325.23 37.82 o -8 3 0 253.19 226.34 31.64 o -7 3 0 0.03 -6.11 6.02 o -6 3 0 182.55 188.61 9.22 o -5 3 0 584.23 539.83 18.26 o -4 3 0 1936.49 2015.87 29.27 o -3 3 0 739.53 657.33 11.83 o -2 3 0 120.38 74.63 3.91 o -1 3 0 10942.52 11899.80 161.77 o 0 3 0 79.82 61.48 3.19 o 1 3 0 1113.85 1250.24 20.91 o 2 3 0 16.22 21.48 2.08 o 3 3 0 179.17 228.74 8.68 o 4 3 0 18.83 14.90 1.85 o 5 3 0 58.33 33.16 3.81 o 6 3 0 1272.73 1165.91 30.25 o 7 3 0 1224.37 1113.85 29.97 o 8 3 0 863.19 864.57 25.66 o 9 3 0 103.49 129.28 8.80 o 10 3 0 544.43 541.79 20.31 o 11 3 0 328.82 292.15 22.91 o 12 3 0 400.25 303.67 26.21 o 13 3 0 109.76 107.41 22.81 o 14 3 0 0.25 27.40 19.86 o -12 4 0 109.02 139.80 37.47 o -11 4 0 82.99 111.96 33.80 o -10 4 0 73.65 53.48 27.32 o -9 4 0 573.84 588.06 52.78 o -8 4 0 367.86 384.85 42.10 o -7 4 0 269.06 274.22 34.64 o -6 4 0 243.33 237.13 10.44 o -5 4 0 841.13 811.29 17.54 o -4 4 0 483.71 447.58 10.14 o -3 4 0 3320.21 3375.53 54.55 o -2 4 0 6910.99 7362.81 110.80 o -1 4 0 5475.36 5965.69 90.37 o 0 4 0 98.33 182.39 6.47 o 1 4 0 6.14 24.09 7.72 o 2 4 0 81.16 69.13 4.15 o 3 4 0 190.04 161.44 6.01 o 4 4 0 281.40 236.26 7.59 o 5 4 0 21.66 6.49 3.18 o 6 4 0 1312.90 1197.56 32.06 o 7 4 0 1893.01 1836.45 46.40 o 8 4 0 726.64 721.44 23.06 o 9 4 0 470.39 458.55 31.73 o 10 4 0 1295.89 1308.56 38.05 o 11 4 0 173.63 159.92 34.71 o 12 4 0 89.28 83.58 16.46 o 13 4 0 18.01 -2.65 16.15 o -11 5 0 259.75 208.51 41.88 o -10 5 0 74.66 28.20 27.93 o -9 5 0 290.69 351.13 44.79 o -8 5 0 88.63 89.63 27.10 o -7 5 0 87.07 82.17 25.29 o -6 5 0 120.77 116.60 9.79 o -5 5 0 247.13 242.48 8.38 o -4 5 0 1242.44 1141.20 23.82 o -3 5 0 1270.81 1218.09 23.59 o -2 5 0 454.60 379.87 10.55 o -1 5 0 9570.97 10312.35 153.82 o 0 5 0 386.94 450.61 12.73 o 1 5 0 17.53 22.01 3.53 o 2 5 0 307.68 313.19 9.65 o 3 5 0 20.15 25.44 3.29 o 4 5 0 48.94 46.89 4.81 o 5 5 0 1142.00 1112.79 47.78 o 6 5 0 1005.50 1004.93 25.12 o 7 5 0 1740.34 1705.60 45.03 o 8 5 0 72.74 60.90 10.50 o 9 5 0 109.96 121.37 10.07 o 10 5 0 131.57 150.51 15.96 o 11 5 0 148.68 174.21 18.54 o 12 5 0 0.31 -8.37 12.31 o 13 5 0 5.80 3.93 14.83 o -11 6 0 85.76 143.51 38.88 o -10 6 0 503.49 502.10 56.88 o -9 6 0 26.55 7.28 23.39 o -8 6 0 1.00 0.04 21.05 o -7 6 0 151.92 163.45 33.05 o -6 6 0 637.38 620.12 21.51 o -5 6 0 358.34 378.68 11.86 o -4 6 0 168.33 162.11 8.03 o -3 6 0 1085.93 1147.12 23.47 o -2 6 0 1087.01 1163.53 23.43 o -1 6 0 2038.15 2091.57 40.46 o 0 6 0 1036.32 1074.08 26.32 o 1 6 0 120.75 107.79 6.55 o 2 6 0 128.05 118.54 7.09 o 3 6 0 482.52 473.35 16.65 o 4 6 0 412.32 409.87 10.36 o 5 6 0 153.61 128.49 8.51 o 6 6 0 217.92 220.52 12.41 o 7 6 0 1291.90 1364.71 57.33 o 8 6 0 501.98 461.54 19.55 o 9 6 0 885.38 921.22 38.83 o 10 6 0 51.40 72.02 20.23 o 11 6 0 0.43 8.36 17.43 o 12 6 0 0.30 18.39 15.03 o 13 6 0 4.56 13.72 17.25 o -10 7 0 552.60 563.70 60.41 o -9 7 0 290.48 227.18 43.25 o -8 7 0 378.93 371.70 48.89 o -7 7 0 859.05 895.86 69.11 o -6 7 0 173.15 231.48 15.32 o -5 7 0 498.24 500.32 15.02 o -4 7 0 582.96 544.76 25.95 o -3 7 0 262.79 257.65 10.85 o -2 7 0 765.63 794.63 18.76 o -1 7 0 0.87 -2.61 3.66 o 0 7 0 68.66 78.47 7.22 o 1 7 0 224.66 207.84 9.07 o 2 7 0 166.15 142.99 8.21 o 3 7 0 623.44 581.26 15.74 o 4 7 0 1180.80 1099.40 20.20 o 5 7 0 1807.75 1955.65 48.91 o 6 7 0 548.62 518.64 18.11 o 7 7 0 196.18 216.95 32.66 o 8 7 0 177.03 128.74 33.76 o 9 7 0 371.73 343.39 22.89 o 10 7 0 13.19 11.86 10.50 o 11 7 0 166.72 194.40 20.58 o 12 7 0 87.85 82.42 17.93 o 13 7 0 457.70 436.22 37.86 o -9 8 0 517.19 478.23 58.56 o -8 8 0 234.40 253.96 44.61 o -7 8 0 350.34 227.13 42.10 o -6 8 0 483.64 456.90 33.52 o -5 8 0 367.29 403.76 19.53 o -4 8 0 31.19 38.48 7.20 o -3 8 0 185.92 190.07 12.13 o -2 8 0 1921.05 1961.32 42.86 o -1 8 0 94.68 100.13 9.75 o 0 8 0 282.57 250.96 11.39 o 1 8 0 331.98 309.05 12.14 o 2 8 0 645.72 613.28 21.34 o 3 8 0 1001.21 1074.31 24.91 o 4 8 0 1655.83 1694.04 36.45 o 5 8 0 1552.69 1600.87 46.55 o 6 8 0 911.15 986.58 73.17 o 7 8 0 117.00 139.60 14.61 o 8 8 0 35.76 33.26 10.97 o 9 8 0 0.93 1.43 9.01 o 10 8 0 0.04 -2.33 14.28 o 11 8 0 156.58 112.75 21.40 o 12 8 0 31.23 77.98 20.92 o -8 9 0 180.01 127.27 36.63 o -7 9 0 131.99 117.78 35.52 o -6 9 0 162.41 159.94 15.78 o -5 9 0 286.89 288.92 18.12 o -4 9 0 846.25 826.48 31.13 o -3 9 0 427.46 468.46 19.41 o -2 9 0 1182.59 1210.78 33.52 o -1 9 0 41.52 38.35 7.90 o 0 9 0 1.36 3.58 4.88 o 1 9 0 137.12 129.49 20.53 o 2 9 0 39.40 53.42 10.43 o 3 9 0 1107.77 1194.15 54.02 o 4 9 0 782.31 804.22 21.10 o 5 9 0 1777.75 1772.66 38.79 o 6 9 0 1447.74 1414.50 48.76 o 7 9 0 1.89 7.59 11.30 o 8 9 0 83.22 96.29 19.06 o 9 9 0 10.36 -3.18 10.50 o 10 9 0 199.44 168.48 24.80 o 11 9 0 62.71 74.84 20.30 o 12 9 0 170.20 176.16 28.42 o -7 10 0 49.76 42.54 12.86 o -6 10 0 205.61 222.57 19.21 o -5 10 0 264.35 255.12 22.09 o -4 10 0 295.14 295.63 19.81 o -3 10 0 220.02 211.65 17.34 o -2 10 0 191.48 203.04 15.14 o -1 10 0 196.72 195.81 19.83 o 0 10 0 5.51 21.50 7.30 o 1 10 0 43.69 48.89 9.64 o 2 10 0 103.02 123.48 12.88 o 3 10 0 200.98 225.59 15.59 o 4 10 0 1493.96 1516.55 43.28 o 5 10 0 2541.18 2513.50 60.89 o 6 10 0 1179.28 1129.57 63.28 o 7 10 0 1.20 -5.52 10.46 o 8 10 0 46.64 34.07 16.42 o 9 10 0 20.59 28.07 15.97 o 10 10 0 54.90 73.87 20.48 o 11 10 0 74.55 63.10 22.15 o -6 11 0 46.64 78.03 15.86 o -5 11 0 13.39 10.02 10.41 o -4 11 0 7.61 15.02 10.47 o -3 11 0 45.17 52.75 12.31 o -2 11 0 2.61 -0.75 7.19 o -1 11 0 266.68 285.80 28.37 o 0 11 0 60.44 71.22 10.50 o 1 11 0 909.19 940.11 30.59 o 2 11 0 1132.23 1202.52 42.69 o 3 11 0 1700.31 1763.01 101.92 o 4 11 0 506.32 496.60 26.88 o 5 11 0 5.78 -6.30 10.04 o 6 11 0 236.08 260.18 30.67 o 7 11 0 61.17 62.27 19.68 o 8 11 0 343.21 416.53 38.48 o 9 11 0 8.33 5.47 14.56 o 10 11 0 197.67 218.00 31.68 o -4 12 0 36.41 31.04 12.34 o -3 12 0 70.94 56.33 14.06 o -2 12 0 113.32 71.19 14.38 o -1 12 0 431.64 489.74 23.52 o 0 12 0 422.70 418.91 22.46 o 1 12 0 625.29 621.00 28.54 o 2 12 0 329.67 319.17 22.93 o 3 12 0 89.22 87.11 15.25 o 4 12 0 315.30 330.07 23.63 o 5 12 0 56.14 70.23 13.20 o 6 12 0 6.60 6.66 14.12 o 7 12 0 261.18 251.45 33.05 o 8 12 0 0.48 -0.35 15.05 o 9 12 0 483.39 476.90 44.48 o -2 13 0 301.80 262.03 31.09 o -1 13 0 61.48 74.79 19.05 o 0 13 0 47.31 59.43 14.38 o 1 13 0 81.25 110.09 16.28 o 2 13 0 472.30 493.95 27.04 o 3 13 0 306.29 274.29 24.08 o 4 13 0 263.31 246.15 22.64 o 5 13 0 19.08 16.70 11.35 o 6 13 0 296.51 220.56 33.80 o 7 13 0 302.30 325.27 39.05 o 2 14 0 261.80 282.21 22.86 o 3 14 0 195.15 199.32 35.26 o -7 -13 1 176.59 155.20 31.02 o -6 -13 1 65.13 83.18 24.49 o -5 -13 1 365.53 365.28 25.41 o -4 -13 1 609.69 633.91 40.33 o -3 -13 1 720.55 763.41 39.51 o -2 -13 1 713.83 761.26 36.89 o -1 -13 1 633.72 688.67 48.81 o 0 -13 1 115.29 78.42 14.84 o 1 -13 1 1.89 7.58 13.84 o 2 -13 1 13.85 21.89 12.56 o -9 -12 1 20.91 58.96 22.24 o -8 -12 1 53.54 34.55 19.77 o -7 -12 1 6.70 0.88 15.22 o -6 -12 1 3.60 13.59 14.78 o -5 -12 1 228.72 205.98 26.10 o -4 -12 1 753.49 717.72 35.20 o -3 -12 1 1045.25 1014.58 77.87 o -2 -12 1 486.63 495.87 30.68 o -1 -12 1 63.78 71.48 13.15 o 0 -12 1 11.96 -3.16 8.41 o 1 -12 1 95.73 82.62 12.34 o 2 -12 1 44.58 52.88 13.89 o 3 -12 1 93.02 103.11 16.16 o 4 -12 1 217.14 227.62 20.61 o -10 -11 1 12.81 14.12 19.86 o -9 -11 1 85.51 114.21 25.95 o -8 -11 1 106.76 122.19 25.99 o -7 -11 1 262.54 223.34 30.49 o -6 -11 1 25.48 18.45 15.09 o -5 -11 1 43.93 31.62 16.66 o -4 -11 1 771.15 780.82 29.60 o -3 -11 1 62.78 74.09 13.62 o -2 -11 1 6.91 5.68 8.64 o -1 -11 1 0.59 5.57 6.86 o 0 -11 1 0.05 1.16 7.11 o 1 -11 1 97.18 83.25 12.69 o 2 -11 1 5.34 -0.61 7.19 o 3 -11 1 664.26 626.87 29.77 o 4 -11 1 702.89 663.06 30.46 o 5 -11 1 261.24 227.06 36.10 o 6 -11 1 108.52 132.53 16.72 o -11 -10 1 1.38 2.21 18.67 o -10 -10 1 75.99 110.50 25.37 o -9 -10 1 106.88 121.18 24.84 o -8 -10 1 392.75 392.09 36.49 o -7 -10 1 350.38 349.94 34.11 o -6 -10 1 218.53 212.30 27.10 o -5 -10 1 547.14 523.79 20.99 o -4 -10 1 42.36 44.28 8.97 o -3 -10 1 36.97 31.72 7.58 o -2 -10 1 583.96 564.95 24.22 o -1 -10 1 22.57 29.62 8.90 o 0 -10 1 37.96 36.03 8.28 o 1 -10 1 74.76 78.29 13.87 o 2 -10 1 124.65 121.95 12.15 o 3 -10 1 1178.73 1109.14 38.99 o 4 -10 1 302.35 296.92 20.15 o 5 -10 1 138.27 160.32 22.04 o 6 -10 1 121.64 132.68 15.56 o 7 -10 1 30.27 68.93 30.76 o -12 -9 1 1.63 7.33 19.24 o -11 -9 1 0.94 -9.00 15.93 o -10 -9 1 176.54 164.95 26.21 o -9 -9 1 241.72 276.25 30.80 o -8 -9 1 633.09 681.26 46.29 o -7 -9 1 71.84 68.48 13.70 o -6 -9 1 556.49 567.62 28.49 o -5 -9 1 261.70 272.35 12.62 o -4 -9 1 1946.20 1899.19 42.27 o -3 -9 1 234.89 257.81 13.37 o -2 -9 1 110.11 104.05 9.74 o -1 -9 1 35.92 42.22 7.23 o 0 -9 1 4.35 7.10 5.71 o 1 -9 1 6.59 9.28 5.90 o 2 -9 1 2.78 7.46 6.04 o 3 -9 1 880.95 913.19 28.17 o 4 -9 1 1479.99 1487.28 45.56 o 5 -9 1 295.23 286.65 21.71 o 6 -9 1 338.14 308.51 20.45 o 7 -9 1 116.17 54.01 28.82 o 8 -9 1 168.88 175.02 40.03 o -12 -8 1 17.76 14.83 18.40 o -11 -8 1 33.84 31.82 17.83 o -10 -8 1 272.95 256.70 29.39 o -9 -8 1 150.53 160.61 28.68 o -8 -8 1 535.64 533.94 30.27 o -7 -8 1 73.94 69.18 12.86 o -6 -8 1 547.28 574.00 27.90 o -5 -8 1 475.51 482.11 22.46 o -4 -8 1 146.54 163.67 9.97 o -3 -8 1 57.30 76.18 10.47 o -2 -8 1 149.84 136.30 8.92 o -1 -8 1 130.38 128.11 8.92 o 0 -8 1 90.77 83.68 8.68 o 1 -8 1 123.69 114.32 8.80 o 2 -8 1 998.42 1017.34 26.07 o 3 -8 1 831.36 860.88 25.88 o 4 -8 1 725.51 845.01 25.52 o 5 -8 1 262.83 276.94 22.94 o 6 -8 1 605.24 595.75 38.94 o 7 -8 1 128.33 138.30 34.11 o 8 -8 1 27.02 38.26 25.90 o 9 -8 1 2.32 10.90 24.67 o -13 -7 1 615.62 715.38 53.22 o -12 -7 1 121.75 174.29 23.53 o -11 -7 1 689.30 738.30 39.88 o -10 -7 1 241.97 221.49 21.90 o -9 -7 1 218.45 262.82 21.84 o -8 -7 1 94.18 92.40 14.26 o -7 -7 1 11.02 9.96 12.18 o -6 -7 1 584.81 552.62 21.72 o -5 -7 1 1004.26 988.81 21.82 o -4 -7 1 7.33 9.07 4.22 o -3 -7 1 26.49 21.86 4.42 o -2 -7 1 40.86 36.66 5.36 o -1 -7 1 25.45 14.84 4.60 o 0 -7 1 17.22 9.98 5.53 o 1 -7 1 11.36 12.17 4.66 o 2 -7 1 1370.08 1418.47 28.43 o 3 -7 1 574.61 619.04 17.38 o 4 -7 1 983.02 949.86 34.30 o 5 -7 1 167.52 186.59 13.08 o 6 -7 1 9.24 13.22 4.15 o 7 -7 1 19.62 6.35 20.96 o 8 -7 1 22.88 10.50 22.90 o 9 -7 1 70.65 88.96 31.82 o 10 -7 1 291.63 298.84 46.91 o -13 -6 1 0.72 -25.84 17.48 o -12 -6 1 47.35 64.02 18.04 o -11 -6 1 280.33 250.54 23.80 o -10 -6 1 1036.06 1013.94 45.12 o -9 -6 1 1485.75 1607.74 59.45 o -8 -6 1 885.55 796.09 35.58 o -7 -6 1 556.91 499.49 26.48 o -6 -6 1 82.89 89.10 6.92 o -5 -6 1 698.10 690.98 19.71 o -4 -6 1 6.36 11.55 3.26 o -3 -6 1 161.09 180.30 8.77 o -2 -6 1 110.27 139.97 8.15 o -1 -6 1 488.46 477.96 13.69 o 0 -6 1 694.23 648.34 21.63 o 1 -6 1 314.76 258.71 10.19 o 2 -6 1 3486.26 3581.93 58.86 o 3 -6 1 1492.48 1533.39 29.29 o 4 -6 1 55.68 51.08 5.21 o 5 -6 1 86.83 104.19 6.33 o 6 -6 1 63.78 26.52 19.68 o 7 -6 1 0.30 -8.30 15.22 o 8 -6 1 0.55 -18.05 18.49 o 9 -6 1 64.22 75.28 29.96 o 10 -6 1 451.91 428.76 51.15 o 11 -6 1 233.61 263.19 44.57 o -13 -5 1 13.41 17.96 16.42 o -12 -5 1 559.32 526.61 74.53 o -11 -5 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