#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/44/2014472.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_2014472_Fobs loop_ _publ_author_name 'Kuch\'ar, Juraj' '\N,N-dimethylethylenediamine) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m492 _journal_page_last m494 _journal_volume 60 _journal_year 2004 _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 97.609 _cell_angle_gamma 90.000 _cell_length_a 6.6940 _cell_length_b 13.8197 _cell_length_c 9.1759 _exptl_crystal_F_000 504.00 _reflns_d_resolution_high 0.7696 _[local]_cod_data_source_file fr1492Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CDPC abc in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.17 _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 13886.83 13692.31 263.90 o 4 0 0 4347.95 4177.07 80.93 o 6 0 0 2723.75 2752.43 66.48 o 8 0 0 1553.30 1567.60 54.91 o 1 1 0 28.01 40.71 0.96 o 2 1 0 0.59 4.54 0.63 o 3 1 0 369.51 280.72 4.31 o 4 1 0 388.08 420.05 6.34 o 5 1 0 872.84 850.75 13.45 o 6 1 0 16.11 16.08 2.20 o 7 1 0 55.45 60.51 3.22 o 8 1 0 1.52 3.98 3.45 o 0 2 0 24518.29 26781.90 533.46 o 1 2 0 741.56 844.31 14.40 o 2 2 0 8345.27 8155.87 111.26 o 3 2 0 5.90 10.95 0.92 o 4 2 0 4436.24 4221.37 63.49 o 5 2 0 332.86 333.38 6.00 o 6 2 0 3666.94 3594.61 60.90 o 7 2 0 36.03 32.81 4.81 o 8 2 0 2061.66 2065.20 41.47 o 1 3 0 10510.44 10790.30 160.69 o 2 3 0 216.59 249.55 3.82 o 3 3 0 410.72 367.46 5.53 o 4 3 0 64.34 65.00 2.32 o 5 3 0 4.08 3.87 1.55 o 6 3 0 1.13 4.15 2.39 o 7 3 0 114.85 109.16 5.44 o 8 3 0 8.06 8.53 3.51 o 0 4 0 12914.07 13334.40 226.90 o 1 4 0 580.05 610.08 8.67 o 2 4 0 13895.20 13442.49 183.12 o 3 4 0 285.47 297.25 4.66 o 4 4 0 6813.59 6575.40 89.91 o 5 4 0 63.23 66.98 2.49 o 6 4 0 3697.84 3636.38 70.87 o 7 4 0 12.42 13.72 3.12 o 8 4 0 1288.10 1331.36 27.64 o 1 5 0 407.79 387.87 5.76 o 2 5 0 47.41 64.32 2.19 o 3 5 0 7.67 25.58 1.21 o 4 5 0 433.92 448.78 6.91 o 5 5 0 137.87 128.68 4.65 o 6 5 0 3.02 5.17 2.53 o 7 5 0 188.66 199.74 6.51 o 8 5 0 0.29 -5.35 3.56 o 0 6 0 29586.62 30328.61 584.21 o 1 6 0 1220.74 1254.11 17.94 o 2 6 0 11312.67 10930.95 149.12 o 3 6 0 749.32 768.28 11.09 o 4 6 0 3582.84 3644.87 50.19 o 5 6 0 24.28 25.77 2.23 o 6 6 0 2662.35 2604.21 51.31 o 7 6 0 9.01 10.92 3.12 o 8 6 0 809.21 798.20 32.20 o 1 7 0 157.73 114.39 2.67 o 2 7 0 2.28 1.83 1.03 o 3 7 0 566.07 519.25 7.81 o 4 7 0 13.63 13.96 1.73 o 5 7 0 388.66 395.55 7.95 o 6 7 0 12.08 8.12 3.68 o 7 7 0 61.38 64.25 5.39 o 0 8 0 9948.43 9610.82 185.58 o 1 8 0 340.28 372.07 6.09 o 2 8 0 7312.32 7152.43 97.82 o 3 8 0 7.93 3.58 1.39 o 4 8 0 1921.62 1854.35 28.42 o 5 8 0 272.07 266.50 6.07 o 6 8 0 2360.16 2271.76 55.82 o 7 8 0 28.75 24.90 4.67 o 1 9 0 466.39 495.94 7.06 o 2 9 0 100.83 117.65 5.84 o 3 9 0 379.60 367.01 12.48 o 4 9 0 48.70 53.95 5.45 o 5 9 0 35.11 34.60 3.38 o 6 9 0 13.44 13.24 4.19 o 7 9 0 128.24 129.16 10.00 o 0 10 0 4610.77 4340.02 84.44 o 1 10 0 743.85 765.78 14.18 o 2 10 0 5924.55 6064.05 83.18 o 3 10 0 0.00 0.41 2.44 o 4 10 0 4104.84 4164.00 81.71 o 5 10 0 1.53 -3.33 2.98 o 6 10 0 1404.65 1420.16 45.42 o 7 10 0 3.74 4.75 7.12 o 1 11 0 407.78 369.58 7.67 o 2 11 0 18.19 20.32 3.23 o 3 11 0 0.94 -1.89 2.56 o 4 11 0 115.15 126.86 5.71 o 5 11 0 26.39 25.73 3.87 o 6 11 0 7.75 2.82 3.85 o 0 12 0 3416.99 3514.55 85.08 o 1 12 0 136.30 140.84 4.39 o 2 12 0 2663.72 2704.72 46.34 o 3 12 0 43.61 41.53 3.22 o 4 12 0 3681.12 3885.34 76.75 o 5 12 0 1.03 -0.49 3.76 o 6 12 0 825.65 912.89 30.89 o 1 13 0 244.76 236.68 6.78 o 2 13 0 51.67 45.35 3.45 o 3 13 0 89.87 96.11 4.78 o 4 13 0 18.32 27.26 4.24 o 5 13 0 90.62 108.72 8.29 o 0 14 0 2566.51 2510.78 72.87 o 1 14 0 0.21 -2.84 2.93 o 2 14 0 2358.32 2335.25 46.89 o 3 14 0 39.26 34.74 3.90 o 4 14 0 1670.19 1798.50 92.19 o 5 14 0 48.11 50.11 6.94 o 1 15 0 5.14 8.32 3.26 o 2 15 0 3.04 3.49 3.39 o 3 15 0 153.54 179.60 6.90 o 4 15 0 0.00 0.85 5.51 o 0 16 0 1238.16 1199.85 43.72 o 1 16 0 28.78 20.66 4.67 o 2 16 0 1720.27 1696.16 34.90 o 3 16 0 41.19 39.13 4.55 o 1 17 0 109.39 120.36 10.68 o 2 17 0 17.33 17.95 5.15 o -7 0 1 2444.96 2416.92 58.81 o -5 0 1 6016.32 5883.82 203.70 o -3 0 1 23004.24 23575.19 454.24 o -1 0 1 29592.07 31123.42 734.60 o 1 0 1 33919.92 32413.53 717.40 o 3 0 1 13460.95 13200.14 254.38 o 5 0 1 2341.57 2339.89 45.98 o 7 0 1 1362.29 1410.33 49.15 o -8 1 1 358.74 391.22 9.91 o -7 1 1 0.05 -1.18 2.33 o -6 1 1 31.73 38.97 2.50 o -5 1 1 26.58 34.12 2.40 o -4 1 1 210.99 207.04 4.38 o -3 1 1 192.29 220.78 3.93 o -2 1 1 5878.30 6068.52 90.79 o -1 1 1 249.87 290.39 4.61 o 0 1 1 0.18 6.39 0.49 o 1 1 1 187.28 176.07 2.72 o 2 1 1 1009.30 1278.10 17.68 o 3 1 1 139.98 131.27 3.18 o 4 1 1 1286.50 1252.14 17.57 o 5 1 1 62.50 57.29 1.99 o 6 1 1 502.88 502.22 9.74 o 7 1 1 33.21 27.34 3.26 o 8 1 1 262.60 281.12 9.94 o -8 2 1 2.34 0.11 3.57 o -7 2 1 2067.95 2066.76 35.83 o -6 2 1 0.45 -2.80 1.86 o -5 2 1 4165.75 4160.34 70.17 o -4 2 1 364.36 391.40 5.94 o -3 2 1 7203.52 7077.91 96.67 o -2 2 1 383.67 415.47 6.54 o -1 2 1 13956.83 14535.47 198.23 o 0 2 1 190.85 160.39 2.70 o 1 2 1 11972.29 11586.57 259.24 o 2 2 1 251.01 252.38 3.85 o 3 2 1 9244.18 8919.87 121.78 o 4 2 1 61.84 65.33 2.08 o 5 2 1 6183.04 6049.73 82.91 o 6 2 1 86.45 92.88 4.30 o 7 2 1 2430.84 2505.32 49.56 o 8 2 1 0.17 2.19 6.44 o -8 3 1 12.70 7.34 3.45 o -7 3 1 2.90 1.73 2.80 o -6 3 1 40.32 43.45 2.62 o -5 3 1 18.64 24.78 2.07 o -4 3 1 1296.12 1282.19 19.76 o -3 3 1 671.15 699.23 9.96 o -2 3 1 5263.95 5486.24 74.93 o -1 3 1 2972.75 3236.54 44.29 o 0 3 1 5801.71 5618.82 77.54 o 1 3 1 95.75 127.89 2.51 o 2 3 1 0.22 10.59 0.79 o 3 3 1 35.60 36.17 1.29 o 4 3 1 582.48 565.83 8.37 o 5 3 1 8.78 10.54 1.97 o 6 3 1 4.21 3.10 2.53 o 7 3 1 66.11 72.69 4.20 o 8 3 1 12.59 18.95 3.82 o -8 4 1 4.65 5.31 3.44 o -7 4 1 2259.55 2278.42 45.25 o -6 4 1 45.90 43.86 4.65 o -5 4 1 3811.67 3747.86 56.61 o -4 4 1 189.35 206.74 4.08 o -3 4 1 10129.24 9940.43 135.68 o -2 4 1 6.96 6.93 0.82 o -1 4 1 25017.49 25073.83 372.76 o 0 4 1 228.45 236.79 3.86 o 1 4 1 10691.68 10143.68 151.58 o 2 4 1 4.65 5.27 0.91 o 3 4 1 6648.92 6431.28 87.89 o 4 4 1 185.62 213.13 3.85 o 5 4 1 4831.79 4678.17 78.48 o 6 4 1 27.83 35.90 4.48 o 7 4 1 2170.44 2179.54 43.42 o 8 4 1 0.79 -2.90 3.69 o -8 5 1 37.94 41.31 4.10 o -7 5 1 11.67 12.37 3.12 o -6 5 1 65.02 60.48 3.32 o -5 5 1 36.84 35.10 2.04 o -4 5 1 21.24 18.23 1.47 o -3 5 1 118.60 125.60 2.90 o -2 5 1 1413.05 1428.83 19.90 o -1 5 1 1229.81 1298.45 19.73 o 0 5 1 870.12 1075.17 14.03 o 1 5 1 351.89 380.83 9.12 o 2 5 1 518.57 486.00 7.84 o 3 5 1 99.87 106.38 2.48 o 4 5 1 483.10 445.49 7.74 o 5 5 1 206.83 217.79 5.27 o 6 5 1 640.33 647.12 18.71 o 7 5 1 1.46 4.71 3.92 o 8 5 1 146.08 162.51 8.69 o -8 6 1 0.84 -2.93 3.94 o -7 6 1 1803.67 1793.18 36.11 o -6 6 1 9.53 9.65 2.58 o -5 6 1 3018.10 2973.58 45.18 o -4 6 1 139.84 142.06 3.41 o -3 6 1 10712.25 10474.71 142.92 o -2 6 1 1.28 6.22 1.00 o -1 6 1 15861.02 15500.78 211.37 o 0 6 1 230.96 279.10 5.60 o 1 6 1 13747.76 13529.71 202.82 o 2 6 1 25.86 26.59 1.34 o 3 6 1 7433.56 7163.91 97.98 o 4 6 1 53.84 51.79 2.10 o 5 6 1 1918.35 1956.14 33.54 o 6 6 1 35.18 36.62 2.72 o 7 6 1 1614.18 1631.00 41.08 o -7 7 1 45.32 34.80 3.51 o -6 7 1 166.85 172.21 5.58 o -5 7 1 116.35 124.11 3.88 o -4 7 1 125.42 114.35 3.16 o -3 7 1 257.66 235.81 4.22 o -2 7 1 2923.24 2976.47 42.09 o -1 7 1 219.63 241.49 4.09 o 0 7 1 3.12 4.82 1.93 o 1 7 1 932.45 969.07 12.77 o 2 7 1 59.57 49.25 1.78 o 3 7 1 159.14 181.27 3.94 o 4 7 1 80.23 67.72 2.58 o 5 7 1 13.40 14.38 2.73 o 6 7 1 419.08 402.93 11.49 o 7 7 1 0.24 0.81 4.19 o -7 8 1 988.70 964.32 25.63 o -6 8 1 4.24 4.99 2.68 o -5 8 1 3163.19 3098.60 52.56 o -4 8 1 181.77 182.67 7.73 o -3 8 1 4796.36 4708.15 64.60 o -2 8 1 2.77 5.12 1.28 o -1 8 1 5664.78 5540.91 83.47 o 0 8 1 68.59 70.91 2.34 o 1 8 1 7230.08 6899.00 87.83 o 2 8 1 51.23 70.72 2.96 o 3 8 1 6255.00 6149.83 92.01 o 4 8 1 119.55 121.25 4.50 o 5 8 1 3395.53 3473.38 68.40 o 6 8 1 8.64 3.99 3.12 o 7 8 1 1545.90 1616.75 41.08 o -7 9 1 77.75 72.84 5.87 o -6 9 1 69.69 63.37 10.68 o -5 9 1 304.17 281.38 6.41 o -4 9 1 116.21 132.90 7.01 o -3 9 1 309.24 296.59 5.20 o -2 9 1 442.39 429.41 6.80 o -1 9 1 297.94 336.04 6.06 o 0 9 1 1237.49 1215.96 17.24 o 1 9 1 358.66 392.16 9.46 o 2 9 1 122.18 111.94 4.02 o 3 9 1 323.59 334.71 7.40 o 4 9 1 47.52 64.19 6.16 o 5 9 1 103.48 108.64 5.14 o 6 9 1 62.13 63.95 4.50 o 7 9 1 4.50 4.65 4.91 o -7 10 1 1156.08 1145.06 30.19 o -6 10 1 7.41 8.13 4.07 o -5 10 1 2901.03 2963.07 58.69 o -4 10 1 51.65 54.48 3.13 o -3 10 1 5361.22 5416.15 74.44 o -2 10 1 14.14 17.83 1.76 o -1 10 1 6560.88 6514.96 83.22 o 0 10 1 71.76 63.34 2.51 o 1 10 1 4015.92 3906.19 59.25 o 2 10 1 219.30 240.73 11.20 o 3 10 1 3076.47 3168.62 54.09 o 4 10 1 46.05 52.46 7.83 o 5 10 1 2948.11 2999.95 59.67 o 6 10 1 40.95 44.43 4.28 o -6 11 1 57.54 59.21 5.74 o -5 11 1 10.29 7.16 3.45 o -4 11 1 105.50 107.09 5.45 o -3 11 1 3.92 4.48 2.84 o -2 11 1 1.17 -0.17 1.90 o -1 11 1 221.32 218.75 4.42 o 0 11 1 289.18 260.35 6.71 o 1 11 1 47.02 55.82 2.84 o 2 11 1 503.45 489.36 11.32 o 3 11 1 410.36 398.14 9.93 o 4 11 1 56.14 70.32 3.77 o 5 11 1 3.12 1.75 3.63 o 6 11 1 44.60 48.43 4.83 o -6 12 1 0.28 -0.68 5.21 o -5 12 1 1028.15 1118.08 35.77 o -4 12 1 159.61 153.23 6.47 o -3 12 1 3422.22 3419.00 67.76 o -2 12 1 51.01 54.46 3.03 o -1 12 1 4073.50 4066.72 69.48 o 0 12 1 55.85 60.17 2.94 o 1 12 1 3484.06 3442.25 58.49 o 2 12 1 3.41 5.23 2.53 o 3 12 1 2316.52 2373.51 41.12 o 4 12 1 0.00 0.74 3.51 o 5 12 1 1653.86 1723.75 35.53 o 6 12 1 0.44 -0.69 4.58 o -5 13 1 20.17 19.87 5.26 o -4 13 1 434.54 471.68 14.62 o -3 13 1 4.15 2.15 3.17 o -2 13 1 11.32 13.67 3.00 o -1 13 1 35.96 34.80 2.70 o 0 13 1 143.30 133.82 7.50 o 1 13 1 233.67 245.69 7.10 o 2 13 1 92.37 93.81 4.13 o 3 13 1 0.84 1.83 3.01 o 4 13 1 90.55 105.85 5.40 o 5 13 1 0.00 2.27 4.13 o -5 14 1 1198.39 1301.20 41.18 o -4 14 1 0.91 -1.53 5.02 o -3 14 1 1765.27 1768.47 36.19 o -2 14 1 8.90 5.70 3.12 o -1 14 1 2647.16 2610.25 45.16 o 0 14 1 21.83 18.15 3.12 o 1 14 1 3308.10 3267.51 64.90 o 2 14 1 44.64 47.56 4.29 o 3 14 1 1701.56 1722.80 35.55 o 4 14 1 32.74 35.61 4.47 o 5 14 1 1131.09 1192.96 31.27 o -4 15 1 54.87 58.29 6.32 o -3 15 1 202.58 191.70 8.62 o -2 15 1 6.82 -0.77 3.26 o -1 15 1 12.96 14.91 4.07 o 0 15 1 207.50 231.89 7.10 o 1 15 1 0.01 3.38 3.26 o 2 15 1 25.56 33.23 3.98 o 3 15 1 0.16 2.80 3.90 o 4 15 1 69.34 79.98 7.04 o -3 16 1 1489.15 1544.21 51.69 o -2 16 1 19.12 18.82 4.55 o -1 16 1 1326.27 1335.11 34.03 o 0 16 1 39.77 30.75 4.79 o 1 16 1 1405.08 1394.95 29.09 o 2 16 1 9.74 8.83 3.84 o 3 16 1 1198.92 1221.13 31.30 o -2 17 1 24.32 27.74 5.59 o -1 17 1 82.37 83.18 6.95 o 0 17 1 183.39 188.96 8.87 o 1 17 1 2.79 7.21 10.17 o 2 17 1 324.87 350.87 10.24 o -8 0 2 957.01 946.95 30.00 o -6 0 2 3089.54 3150.43 89.82 o -4 0 2 18039.52 18267.28 431.08 o -2 0 2 12403.52 12467.20 294.30 o 0 0 2 22724.04 22678.33 652.65 o 2 0 2 10657.96 10716.28 206.58 o 4 0 2 5580.70 5340.14 103.49 o 6 0 2 867.48 898.87 32.20 o 8 0 2 1281.62 1422.53 50.50 o -8 1 2 7.34 2.87 2.75 o -7 1 2 87.07 102.18 6.21 o -6 1 2 109.60 98.75 3.51 o -5 1 2 455.46 452.29 8.77 o -4 1 2 360.85 406.84 7.79 o -3 1 2 505.71 471.28 8.59 o -2 1 2 306.15 345.19 5.57 o -1 1 2 159.09 97.86 1.83 o 0 1 2 214.77 263.06 3.87 o 1 1 2 249.32 213.38 3.79 o 2 1 2 251.11 261.75 4.08 o 3 1 2 357.57 296.62 4.70 o 4 1 2 13.39 13.25 1.30 o 5 1 2 1185.40 1182.59 16.85 o 6 1 2 73.61 73.66 3.26 o 7 1 2 403.17 433.55 12.70 o 8 1 2 20.87 19.70 4.79 o -8 2 2 1017.56 1039.97 19.14 o -7 2 2 145.39 124.12 4.28 o -6 2 2 2750.79 2764.28 47.18 o -5 2 2 0.02 1.00 1.68 o -4 2 2 11026.68 10980.63 164.07 o -3 2 2 876.58 975.15 15.06 o -2 2 2 7522.30 7457.82 111.52 o -1 2 2 1936.82 2153.12 29.51 o 0 2 2 7826.04 8022.69 109.54 o 1 2 2 7320.88 8144.63 126.22 o 2 2 2 21129.26 21230.82 315.53 o 3 2 2 14.70 11.64 1.10 o 4 2 2 8718.78 8566.26 116.96 o 5 2 2 1.00 1.63 1.69 o 6 2 2 3419.06 3418.00 57.86 o 7 2 2 5.69 7.80 4.75 o 8 2 2 1638.24 1715.15 42.30 o -8 3 2 6.43 6.59 3.39 o -7 3 2 74.69 82.55 3.72 o -6 3 2 0.71 -0.23 2.02 o -5 3 2 127.14 135.08 3.94 o -4 3 2 109.82 114.94 2.85 o -3 3 2 3668.68 3717.70 65.80 o -2 3 2 331.11 366.05 5.97 o -1 3 2 1058.16 976.65 14.40 o 0 3 2 951.40 1012.74 21.52 o 1 3 2 493.00 470.97 8.83 o 2 3 2 344.70 364.30 6.02 o 3 3 2 93.16 72.10 1.96 o 4 3 2 1.26 0.86 1.32 o 5 3 2 8.08 6.31 1.75 o 6 3 2 36.97 37.35 2.66 o 7 3 2 178.33 196.63 6.42 o 8 3 2 23.05 24.73 4.91 o -8 4 2 1102.39 1141.77 24.12 o -7 4 2 33.61 36.06 2.92 o -6 4 2 4620.14 4674.59 79.06 o -5 4 2 0.07 -1.58 1.77 o -4 4 2 10580.32 10382.37 155.19 o -3 4 2 83.84 87.51 2.27 o -2 4 2 9293.03 9078.70 123.87 o -1 4 2 9.99 19.86 1.72 o 0 4 2 4232.51 3939.00 54.49 o 1 4 2 231.19 250.52 8.95 o 2 4 2 12931.81 12706.89 189.24 o 3 4 2 117.54 119.28 2.57 o 4 4 2 6162.38 6025.10 90.13 o 5 4 2 3.60 7.22 1.82 o 6 4 2 3357.47 3420.68 66.88 o 7 4 2 0.51 -1.71 3.04 o 8 4 2 1074.02 1129.35 41.35 o -8 5 2 2.36 2.55 4.43 o -7 5 2 0.31 -4.09 2.73 o -6 5 2 87.76 77.12 3.42 o -5 5 2 72.72 71.78 3.65 o -4 5 2 120.57 124.18 4.01 o -3 5 2 164.27 159.94 3.08 o -2 5 2 396.44 435.75 6.47 o -1 5 2 813.84 751.62 10.65 o 0 5 2 145.83 142.11 2.84 o 1 5 2 724.21 665.46 13.05 o 2 5 2 666.76 755.06 11.87 o 3 5 2 730.77 725.46 11.51 o 4 5 2 45.77 51.33 2.87 o 5 5 2 501.41 511.29 8.72 o 6 5 2 1.88 2.70 2.45 o 7 5 2 447.85 466.92 21.69 o -8 6 2 608.42 636.82 28.81 o -7 6 2 13.29 8.74 3.05 o -6 6 2 3222.65 3248.78 55.39 o -5 6 2 51.73 45.93 2.53 o -4 6 2 7166.84 7004.77 108.23 o -3 6 2 33.12 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