#------------------------------------------------------------------------------ #$Date: 2016-04-06 16:41:11 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181871 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/01/2020112.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2020112 _cell_angle_alpha 90.000 _cell_angle_beta 111.787 _cell_angle_gamma 90.000 _cell_length_a 7.6647 _cell_length_b 26.6935 _cell_length_c 7.5350 _exptl_crystal_F_000 852.00 _reflns_d_resolution_high 0.7828 _cod_data_source_file lf3020Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 244.18 _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 33788.77 33007.11 691.30 o 2 0 0 5549.83 5551.47 81.04 o 3 0 0 11232.26 10931.88 148.81 o 4 0 0 34069.93 35372.53 414.41 o 5 0 0 17813.05 17857.01 286.52 o 6 0 0 7536.92 8164.61 223.59 o 7 0 0 2026.94 2197.37 110.29 o 8 0 0 7164.43 7847.91 370.33 o 1 1 0 4464.91 4461.95 72.18 o 2 1 0 654.60 709.40 16.06 o 3 1 0 208.41 180.70 12.02 o 4 1 0 3505.30 3656.55 57.18 o 5 1 0 1883.35 2085.09 55.72 o 6 1 0 475.23 497.79 33.84 o 7 1 0 186.92 204.76 23.78 o 8 1 0 179.79 265.11 48.23 o 1 2 0 5622.10 5819.15 134.84 o 2 2 0 19699.91 19494.97 177.96 o 3 2 0 7994.92 8094.66 96.87 o 4 2 0 3949.03 4173.10 72.53 o 5 2 0 1796.04 1807.12 51.65 o 6 2 0 2410.41 2399.98 65.40 o 7 2 0 444.77 525.79 37.23 o 8 2 0 559.75 610.17 55.00 o 1 3 0 40.26 79.67 12.05 o 2 3 0 8460.77 8870.45 154.68 o 3 3 0 2984.28 3217.68 50.83 o 4 3 0 88.85 80.52 8.61 o 5 3 0 83.85 94.62 10.79 o 6 3 0 344.86 381.24 24.69 o 7 3 0 369.76 401.03 32.26 o 8 3 0 31.82 41.58 18.46 o 9 3 0 443.44 482.55 93.24 o 0 4 0 6793.54 7427.12 197.87 o 1 4 0 16722.25 16148.70 271.81 o 2 4 0 3090.89 3080.43 47.46 o 3 4 0 21529.73 21674.21 215.21 o 4 4 0 1105.28 1064.45 38.57 o 5 4 0 8833.99 9020.68 209.01 o 6 4 0 2420.97 2467.39 65.58 o 7 4 0 4968.48 5173.83 107.75 o 8 4 0 2569.77 2582.42 159.95 o 9 4 0 1771.40 1907.84 190.02 o 1 5 0 7321.07 7089.80 232.88 o 2 5 0 6760.90 6807.56 96.79 o 3 5 0 2727.49 3076.54 49.55 o 4 5 0 96.79 104.47 8.64 o 5 5 0 2627.68 2742.97 66.22 o 6 5 0 1773.58 1878.39 56.19 o 7 5 0 858.49 816.48 58.39 o 8 5 0 180.72 220.36 42.11 o 0 6 0 24112.41 24354.55 398.60 o 1 6 0 12202.94 11848.62 184.12 o 2 6 0 6934.14 6416.80 118.46 o 3 6 0 19732.75 20000.82 248.56 o 4 6 0 28213.35 28294.15 416.84 o 5 6 0 16531.80 16284.30 248.52 o 6 6 0 4640.12 4682.01 94.63 o 7 6 0 6834.75 7083.54 539.79 o 8 6 0 3919.49 4176.95 235.74 o 1 7 0 3469.16 3392.53 78.57 o 2 7 0 1422.62 1529.04 76.69 o 3 7 0 1930.44 2005.18 50.29 o 4 7 0 15.52 23.37 8.25 o 5 7 0 21.14 31.71 13.08 o 6 7 0 212.60 204.57 25.95 o 7 7 0 539.30 615.23 69.52 o 8 7 0 653.52 684.84 143.41 o 0 8 0 7567.18 8263.45 236.34 o 1 8 0 741.74 778.45 22.42 o 2 8 0 532.97 534.45 41.71 o 3 8 0 1091.47 1242.33 33.48 o 4 8 0 1240.27 1155.55 38.37 o 5 8 0 7.48 9.35 7.56 o 6 8 0 254.78 215.15 22.30 o 7 8 0 97.60 128.84 80.71 o 8 8 0 4.58 23.47 48.11 o 1 9 0 985.26 1012.57 31.30 o 2 9 0 1592.49 1609.55 76.23 o 3 9 0 1963.44 1939.81 59.45 o 4 9 0 1971.18 2123.14 61.60 o 5 9 0 505.86 487.03 31.73 o 6 9 0 117.88 148.52 18.45 o 7 9 0 315.96 275.79 55.47 o 8 9 0 5.34 23.30 111.93 o 0 10 0 15298.56 15174.26 396.30 o 1 10 0 30287.02 30756.77 412.93 o 2 10 0 11897.75 11192.79 330.82 o 3 10 0 6720.78 6422.40 303.62 o 4 10 0 11555.40 11847.54 275.28 o 5 10 0 12253.03 12354.28 193.78 o 6 10 0 6879.58 6887.82 320.34 o 7 10 0 3922.61 3812.59 181.59 o 8 10 0 1035.18 1114.63 123.73 o 1 11 0 4621.57 5115.09 137.22 o 2 11 0 17.97 31.82 12.32 o 3 11 0 4.99 5.44 20.58 o 4 11 0 40.09 49.46 12.27 o 5 11 0 1964.61 2014.84 79.96 o 6 11 0 2011.98 2097.79 105.20 o 7 11 0 340.10 366.55 58.76 o 8 11 0 157.96 182.06 42.04 o 0 12 0 7124.11 7273.00 237.19 o 1 12 0 16382.43 17247.57 285.26 o 2 12 0 15465.83 15290.07 447.49 o 3 12 0 8753.85 9889.12 1488.50 o 4 12 0 3272.66 3197.40 107.58 o 5 12 0 412.75 407.33 43.86 o 6 12 0 2143.63 2076.06 106.69 o 7 12 0 2946.46 2974.71 160.82 o 8 12 0 2602.28 2496.99 149.56 o 1 13 0 968.15 1072.84 41.68 o 2 13 0 497.60 606.88 49.90 o 3 13 0 436.49 356.95 70.71 o 4 13 0 9.98 1.51 11.81 o 5 13 0 147.19 145.53 27.42 o 6 13 0 531.25 587.41 55.84 o 7 13 0 495.27 522.61 68.16 o 8 13 0 23.02 10.99 23.57 o 0 14 0 7015.69 7566.05 253.41 o 1 14 0 172.19 122.08 15.13 o 2 14 0 2638.65 2525.87 109.95 o 3 14 0 1946.98 2008.39 161.97 o 4 14 0 2869.30 2981.81 88.19 o 5 14 0 61.31 68.81 20.08 o 6 14 0 871.38 840.89 67.36 o 7 14 0 1194.49 932.17 182.60 o 8 14 0 1570.17 1700.83 124.17 o 1 15 0 384.57 432.15 27.77 o 2 15 0 31.90 29.18 25.95 o 3 15 0 293.81 285.40 63.05 o 4 15 0 359.65 377.05 31.14 o 5 15 0 169.53 203.71 40.65 o 6 15 0 3102.27 3105.76 215.86 o 7 15 0 1060.27 991.48 175.28 o 8 15 0 553.83 621.76 164.71 o 0 16 0 18769.29 20713.21 548.58 o 1 16 0 12598.28 12424.59 214.34 o 2 16 0 10492.31 10280.38 261.93 o 3 16 0 9984.42 9540.86 395.44 o 4 16 0 10916.85 10539.69 449.80 o 5 16 0 2877.19 2807.47 127.62 o 6 16 0 7512.17 7147.78 417.11 o 7 16 0 3159.46 3301.46 240.43 o 8 16 0 3075.92 3026.12 234.63 o 1 17 0 2056.50 2101.95 70.22 o 2 17 0 17.36 9.15 18.75 o 3 17 0 159.61 124.79 37.54 o 4 17 0 10.42 -49.23 46.90 o 5 17 0 274.26 250.90 41.58 o 6 17 0 601.22 747.98 67.98 o 7 17 0 51.92 16.22 29.99 o 0 18 0 151.08 149.05 36.31 o 1 18 0 162.35 141.48 24.07 o 2 18 0 2958.72 2870.87 127.20 o 3 18 0 374.34 469.35 85.04 o 4 18 0 5139.43 4637.65 283.75 o 5 18 0 130.45 122.05 30.66 o 6 18 0 1031.54 958.79 78.72 o 7 18 0 239.19 196.81 71.57 o 1 19 0 278.30 263.67 25.17 o 2 19 0 424.12 423.88 49.11 o 3 19 0 74.96 65.53 30.53 o 4 19 0 215.69 171.29 54.59 o 5 19 0 265.50 220.28 40.06 o 6 19 0 3.90 11.07 19.68 o 7 19 0 47.20 -29.85 28.92 o 0 20 0 4020.59 4278.90 194.62 o 1 20 0 5438.77 5614.65 133.34 o 2 20 0 1997.58 2078.80 202.06 o 3 20 0 6757.87 6598.07 330.07 o 4 20 0 3417.66 3149.90 233.31 o 5 20 0 3518.01 3359.36 150.01 o 6 20 0 2547.78 2674.87 138.80 o 7 20 0 1988.32 2188.60 226.30 o 1 21 0 21.10 66.65 19.38 o 2 21 0 1531.66 1644.90 136.63 o 3 21 0 1164.24 1182.13 89.46 o 4 21 0 55.84 18.49 31.13 o 5 21 0 30.58 48.13 69.82 o 6 21 0 1070.69 1076.95 86.84 o 0 22 0 2687.45 2807.88 145.12 o 1 22 0 6990.09 7328.52 169.21 o 2 22 0 853.25 925.06 75.88 o 3 22 0 6396.75 6221.54 236.56 o 4 22 0 6390.18 5844.97 331.11 o 5 22 0 3898.14 3620.66 263.26 o 6 22 0 1073.97 1103.12 90.20 o 1 23 0 12.39 88.44 21.55 o 2 23 0 16.72 55.92 31.84 o 3 23 0 42.29 41.22 25.73 o 4 23 0 6.60 95.76 45.65 o 5 23 0 855.14 890.72 79.04 o 6 23 0 21.64 17.32 18.16 o 0 24 0 166.12 171.51 32.56 o 1 24 0 117.39 115.97 20.22 o 2 24 0 2689.42 2567.59 194.48 o 3 24 0 1240.72 1331.40 126.06 o 4 24 0 993.08 1070.77 138.76 o 5 24 0 2.81 12.07 49.74 o 6 24 0 209.76 260.92 43.97 o 1 25 0 1013.94 1002.94 90.14 o 2 25 0 653.74 654.71 69.54 o 3 25 0 2.12 -24.62 20.00 o 4 25 0 37.02 79.07 51.05 o 5 25 0 750.47 694.48 73.79 o 6 25 0 212.88 337.07 88.49 o 0 26 0 10443.22 11058.55 467.51 o 1 26 0 8310.09 8595.27 262.65 o 2 26 0 10181.72 10111.62 299.04 o 3 26 0 4246.52 3973.81 180.38 o 4 26 0 6368.62 5775.43 338.18 o 5 26 0 3672.02 3490.39 167.79 o 1 27 0 18.39 161.01 38.09 o 2 27 0 48.81 101.48 36.31 o 3 27 0 25.34 48.52 26.21 o 4 27 0 207.93 255.38 78.79 o 5 27 0 439.35 442.83 62.31 o 0 28 0 6976.32 7083.37 369.91 o 1 28 0 2004.26 2222.76 125.16 o 2 28 0 1751.15 1794.76 116.44 o 3 28 0 2394.28 2224.36 135.60 o 4 28 0 1292.27 1171.08 147.95 o 5 28 0 1332.46 1247.50 100.61 o 1 29 0 379.95 456.31 58.96 o 2 29 0 77.11 88.73 31.97 o 3 29 0 86.98 50.89 34.15 o 4 29 0 30.15 55.94 42.20 o 0 30 0 2346.52 2349.64 212.05 o 1 30 0 2313.84 2173.56 143.07 o 2 30 0 709.53 716.05 98.46 o 3 30 0 1935.03 1889.11 160.80 o 4 30 0 1983.96 1823.82 188.68 o 1 31 0 441.41 440.85 68.71 o 2 31 0 0.92 33.57 23.65 o 3 31 0 71.88 104.25 41.28 o 0 32 0 5990.20 5906.92 360.58 o 1 32 0 3150.45 3090.62 178.39 o 2 32 0 5087.33 5199.11 329.77 o 3 32 0 4606.44 4272.30 201.89 o 1 33 0 2.70 64.60 34.39 o 2 33 0 127.58 181.34 66.63 o 0 34 0 255.20 279.81 79.82 o -9 1 1 258.44 428.38 96.14 o -8 1 1 74.71 99.38 34.66 o -7 1 1 369.69 396.58 27.78 o -6 1 1 79.69 98.33 13.61 o -5 1 1 5.38 19.62 9.02 o -4 1 1 2422.39 2748.93 165.76 o -3 1 1 861.93 830.93 22.24 o -2 1 1 5021.12 5199.61 67.87 o -1 1 1 754.63 784.37 22.75 o 0 1 1 68.44 81.47 6.20 o 1 1 1 101.56 92.97 7.34 o 2 1 1 2032.69 2057.67 26.15 o 3 1 1 1017.03 1060.10 20.97 o 4 1 1 2464.55 2519.28 40.61 o 5 1 1 1994.58 2011.02 46.41 o 6 1 1 1288.42 1457.60 60.60 o 7 1 1 1085.98 1189.56 58.26 o 8 1 1 429.08 512.37 86.49 o -9 2 1 5672.94 6095.27 357.11 o -8 2 1 2726.51 2874.35 156.57 o -7 2 1 1284.60 1382.13 51.63 o -6 2 1 5724.13 6026.66 164.76 o -5 2 1 12372.26 12479.50 199.09 o -4 2 1 13189.66 13381.45 206.32 o -3 2 1 7121.95 6854.71 85.14 o -2 2 1 30484.54 30010.52 383.34 o -1 2 1 21422.01 20501.82 204.24 o 0 2 1 15249.73 15323.77 204.00 o 1 2 1 30525.48 30473.58 260.48 o 2 2 1 1212.87 1080.89 19.40 o 3 2 1 3477.12 3228.69 55.06 o 4 2 1 8260.09 8309.63 106.81 o 5 2 1 2192.58 2379.63 70.07 o 6 2 1 3406.12 3566.48 97.99 o 7 2 1 4103.82 4485.30 118.41 o 8 2 1 1752.61 1903.45 116.61 o -9 3 1 52.44 70.02 46.96 o -8 3 1 308.27 347.01 32.69 o -7 3 1 266.90 290.04 24.38 o -6 3 1 18.79 33.37 18.18 o -5 3 1 1146.64 1107.47 43.72 o -4 3 1 868.13 885.20 23.37 o -3 3 1 651.22 560.88 18.18 o -2 3 1 188.35 229.74 15.09 o -1 3 1 6136.94 6067.31 114.90 o 0 3 1 15814.00 16198.09 188.29 o 1 3 1 6922.52 6755.12 67.15 o 2 3 1 33.29 21.37 2.97 o 3 3 1 6263.67 6496.99 80.93 o 4 3 1 4788.87 4986.53 84.01 o 5 3 1 2283.51 2222.81 45.36 o 6 3 1 4369.00 4438.25 110.61 o 7 3 1 2222.49 2472.52 84.80 o 8 3 1 1566.00 1777.78 112.93 o -9 4 1 2909.06 3268.82 262.51 o -8 4 1 2903.10 3171.91 149.22 o -7 4 1 801.71 778.18 47.87 o -6 4 1 4485.50 4617.79 95.76 o -5 4 1 4006.70 4010.16 80.87 o -4 4 1 9485.79 9419.48 145.14 o -3 4 1 7064.96 6720.24 120.82 o -2 4 1 73.20 94.93 13.92 o -1 4 1 960.13 903.39 25.59 o 0 4 1 11305.37 11420.16 202.14 o 1 4 1 10784.25 10840.61 316.21 o 2 4 1 6845.23 6766.53 88.42 o 3 4 1 1750.11 1688.67 37.02 o 4 4 1 4455.13 4780.06 102.55 o 5 4 1 2326.61 2682.67 166.96 o 6 4 1 134.95 123.58 19.01 o 7 4 1 1076.24 1114.16 55.67 o 8 4 1 636.55 726.07 73.43 o -9 5 1 140.16 157.42 57.58 o -8 5 1 65.00 62.16 21.40 o -7 5 1 80.35 90.42 16.29 o -6 5 1 747.20 717.87 37.33 o -5 5 1 4099.02 4248.35 83.88 o -4 5 1 2092.20 2204.96 63.78 o -3 5 1 929.86 876.23 52.18 o -2 5 1 2373.57 2437.44 70.06 o -1 5 1 1895.62 1952.26 47.73 o 0 5 1 18.45 17.65 6.30 o 1 5 1 1489.68 1501.36 41.56 o 2 5 1 4793.24 5661.73 237.41 o 3 5 1 137.83 154.16 9.59 o 4 5 1 252.89 249.64 14.90 o 5 5 1 1999.02 1939.24 53.22 o 6 5 1 725.00 793.50 43.26 o 7 5 1 63.96 32.13 18.45 o 8 5 1 48.57 99.42 31.68 o -9 6 1 2335.64 2450.48 235.57 o -8 6 1 681.78 747.48 72.59 o -7 6 1 2551.50 2539.61 88.20 o -6 6 1 405.68 403.85 28.03 o -5 6 1 3727.07 3667.34 82.79 o -4 6 1 10218.78 10320.43 245.75 o -3 6 1 3852.06 3868.06 146.27 o -2 6 1 4170.15 3936.90 95.39 o -1 6 1 725.21 676.65 38.73 o 0 6 1 3801.42 3630.35 91.42 o 1 6 1 21284.10 22147.72 273.56 o 2 6 1 6691.30 6930.12 152.29 o 3 6 1 3664.76 3865.65 62.91 o 4 6 1 663.31 663.71 20.99 o 5 6 1 903.39 982.78 36.48 o 6 6 1 4600.88 4489.65 143.33 o 7 6 1 335.41 402.53 67.19 o 8 6 1 696.16 627.01 106.14 o -9 7 1 98.83 114.14 43.48 o -8 7 1 799.53 917.06 84.49 o -7 7 1 227.89 219.16 28.83 o -6 7 1 250.83 302.10 41.22 o -5 7 1 362.01 352.57 51.36 o -4 7 1 810.92 896.92 59.71 o -3 7 1 1227.72 1070.65 68.83 o -2 7 1 2954.32 2911.83 112.25 o -1 7 1 61.24 74.34 9.67 o 0 7 1 26245.38 26029.73 439.78 o 1 7 1 10149.31 10285.33 152.49 o 2 7 1 1084.87 1112.24 38.60 o 3 7 1 2524.54 2246.57 180.78 o 4 7 1 754.23 757.22 27.07 o 5 7 1 6226.42 6370.83 150.61 o 6 7 1 2072.27 2158.28 111.97 o 7 7 1 2176.87 2389.36 133.24 o 8 7 1 1744.26 1854.09 122.97 o -9 8 1 4177.81 4210.72 313.79 o -8 8 1 4291.46 4050.58 188.24 o -7 8 1 11367.20 11315.81 336.41 o -6 8 1 12678.81 12631.66 250.29 o -5 8 1 11357.47 11442.35 289.40 o -4 8 1 12537.50 12104.66 281.43 o -3 8 1 15657.58 15100.00 214.13 o -2 8 1 5974.16 5273.36 173.08 o -1 8 1 17756.83 17239.76 834.69 o 0 8 1 21822.91 21393.57 300.19 o 1 8 1 21086.65 20940.14 354.32 o 2 8 1 22412.74 23379.34 431.63 o 3 8 1 14303.94 14117.53 465.19 o 4 8 1 10626.22 10835.14 370.17 o 5 8 1 10592.32 10711.15 171.27 o 6 8 1 4800.81 4761.50 187.48 o 7 8 1 821.44 1031.65 87.71 o 8 8 1 2489.76 2555.50 147.39 o -9 9 1 21.29 1.69 35.04 o -8 9 1 696.40 694.79 122.23 o -7 9 1 590.27 597.60 60.75 o -6 9 1 194.74 226.71 28.35 o -5 9 1 2.24 -1.64 14.89 o -4 9 1 1185.23 1239.41 126.72 o -3 9 1 7909.21 7917.33 151.12 o -2 9 1 2139.07 2066.53 101.01 o -1 9 1 865.55 904.17 38.40 o 0 9 1 237.74 302.97 26.07 o 1 9 1 5627.13 5443.90 121.31 o 2 9 1 2222.73 1995.38 78.34 o 3 9 1 2824.45 2724.87 264.56 o 4 9 1 1454.37 1442.43 67.20 o 5 9 1 2061.94 2152.27 79.31 o 6 9 1 1760.00 1843.12 112.89 o 7 9 1 1896.10 1947.09 152.95 o 8 9 1 855.34 937.78 88.89 o -9 10 1 206.85 263.95 88.83 o -8 10 1 1170.79 1287.50 102.95 o -7 10 1 1006.62 1048.95 110.32 o -6 10 1 3.34 0.21 19.00 o -5 10 1 303.42 291.58 32.93 o -4 10 1 506.52 506.01 46.91 o -3 10 1 6912.38 6582.55 377.29 o -2 10 1 102.44 93.34 10.28 o -1 10 1 331.53 355.99 24.89 o 0 10 1 5440.99 5405.91 112.22 o 1 10 1 1262.28 1168.57 84.76 o 2 10 1 553.92 635.08 78.10 o 3 10 1 90.33 142.62 48.60 o 4 10 1 2817.73 2894.17 106.61 o 5 10 1 2682.29 2701.08 99.14 o 6 10 1 753.26 745.82 72.82 o 7 10 1 98.60 143.38 37.46 o 8 10 1 323.13 308.01 53.08 o -8 11 1 1.27 13.28 49.81 o -7 11 1 51.17 34.55 72.72 o -6 11 1 680.95 680.53 66.26 o -5 11 1 50.57 74.66 40.83 o -4 11 1 2224.22 1984.33 126.98 o -3 11 1 53.07 22.93 29.37 o -2 11 1 151.20 192.17 14.92 o -1 11 1 298.13 307.98 25.63 o 0 11 1 15808.36 16888.52 261.67 o 1 11 1 939.99 1052.34 81.57 o 2 11 1 226.20 314.79 36.55 o 3 11 1 3175.20 3344.16 202.32 o 4 11 1 218.70 208.26 32.74 o 5 11 1 114.65 110.91 19.26 o 6 11 1 393.93 421.48 74.98 o 7 11 1 28.92 30.76 36.78 o 8 11 1 727.97 853.24 113.76 o -8 12 1 2625.39 2595.96 168.78 o -7 12 1 3094.26 2989.60 141.94 o -6 12 1 2807.50 2862.82 148.23 o -5 12 1 4651.61 4404.31 112.57 o -4 12 1 15367.28 15182.32 245.30 o -3 12 1 13048.43 13691.31 266.70 o -2 12 1 9538.77 9280.57 163.86 o -1 12 1 5132.32 4970.57 126.88 o 0 12 1 16531.75 16545.81 262.88 o 1 12 1 18364.99 18782.26 433.49 o 2 12 1 3610.74 3604.40 131.58 o 3 12 1 2294.88 2427.03 174.51 o 4 12 1 2725.84 2626.70 104.05 o 5 12 1 3746.48 3751.74 268.28 o 6 12 1 1470.47 1500.32 106.39 o 7 12 1 728.73 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