#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:35:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181075 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/55/2215547.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_2215547_Fobs loop_ _publ_author_name 'Jiang, Hong' 'Li, Chunmei' 'Cao, Longji' 'Zhou, Dianxiang' _publ_section_title ; 8-(4-Fluorophenyl)-11,11-dimethyl-5,9-dioxo-6,8,9,10,11,12-hexahydro-5H-quinolino[1,2-a]quinazoline-7-carbonitrile dimethylformamide solvate ; _journal_coeditor_code HK2326 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o4133 _journal_volume 63 _journal_year 2007 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.122 _cell_angle_gamma 90.000 _cell_length_a 36.1399 _cell_length_b 11.7012 _cell_length_c 11.7800 _exptl_crystal_F_000 2048.00 _reflns_d_resolution_high 0.8407 _cod_data_source_file hk2326Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 060720b in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 408.47 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 2772.61 2462.65 87.21 o 6 0 0 1360.43 1809.40 79.40 o 8 0 0 122705.34 108036.23 2684.41 o 10 0 0 0.09 228.44 78.79 o 12 0 0 29974.06 26224.48 709.80 o 14 0 0 7797.69 7440.15 260.67 o 16 0 0 22221.40 21042.26 607.48 o 18 0 0 50042.22 52435.79 1386.72 o 20 0 0 19697.28 22435.76 666.20 o 22 0 0 11581.60 12032.42 483.42 o 24 0 0 629.69 786.37 151.76 o 26 0 0 398.44 630.79 152.68 o 28 0 0 80.70 -83.37 119.57 o 30 0 0 577.82 798.42 191.71 o 32 0 0 55.79 -7.13 135.59 o 34 0 0 5341.27 4610.67 329.88 o 36 0 0 770.74 935.79 394.92 o 38 0 0 18.18 -58.53 213.34 o 1 1 0 11998.77 12741.57 328.37 o 3 1 0 1552.09 1428.52 82.61 o 5 1 0 7263.17 7396.80 172.83 o 7 1 0 798.59 1278.76 82.09 o 9 1 0 41589.23 38773.34 709.45 o 11 1 0 63866.40 60708.86 1094.31 o 13 1 0 1550.96 1816.68 144.34 o 15 1 0 1720.85 2108.85 245.17 o 17 1 0 1.08 -59.20 46.74 o 19 1 0 108.68 85.61 63.14 o 21 1 0 15.71 -61.10 57.34 o 23 1 0 61.52 -60.83 63.53 o 25 1 0 20.81 -45.09 76.48 o 27 1 0 133.58 75.58 82.95 o 29 1 0 501.17 799.80 126.29 o 31 1 0 1152.48 1716.61 166.68 o 33 1 0 973.70 957.71 146.11 o 35 1 0 630.42 731.20 175.90 o 37 1 0 342.74 81.52 182.36 o 39 1 0 65.79 -16.93 236.79 o 0 2 0 5099.08 5096.97 201.41 o 2 2 0 666.36 1192.57 117.33 o 4 2 0 723.13 924.91 166.36 o 6 2 0 28151.33 28250.18 750.28 o 8 2 0 41018.02 38816.34 1016.47 o 10 2 0 3322.41 3504.23 120.35 o 12 2 0 109.36 -4.99 50.07 o 14 2 0 3309.79 3073.88 120.96 o 16 2 0 12849.58 13375.10 299.19 o 18 2 0 3857.40 3224.07 229.81 o 20 2 0 80.42 134.06 81.54 o 22 2 0 393.17 462.59 89.19 o 24 2 0 817.06 969.80 112.55 o 26 2 0 1178.37 1290.76 135.37 o 28 2 0 289.66 74.99 89.65 o 30 2 0 161.48 293.37 110.17 o 32 2 0 145.93 126.50 108.85 o 34 2 0 3.59 24.40 118.41 o 36 2 0 1127.01 1180.07 432.41 o 38 2 0 194.21 155.75 288.46 o 40 2 0 201.80 42.76 255.88 o 1 3 0 166850.03 166448.59 3546.03 o 3 3 0 2037.05 2190.66 108.18 o 5 3 0 44250.74 42045.43 1098.70 o 7 3 0 59.29 -43.55 71.14 o 9 3 0 856.59 790.21 92.49 o 11 3 0 6660.03 5288.73 208.07 o 13 3 0 7093.30 7348.09 234.42 o 15 3 0 4559.59 4506.53 172.93 o 17 3 0 929.36 1407.74 130.97 o 19 3 0 8737.87 10474.28 291.10 o 21 3 0 3702.76 4092.49 171.57 o 23 3 0 279.80 262.92 95.36 o 25 3 0 14.56 -102.50 83.33 o 27 3 0 53.21 23.05 97.60 o 29 3 0 29.29 -81.02 126.53 o 31 3 0 23.74 -77.82 211.83 o 33 3 0 2437.37 2670.11 426.55 o 35 3 0 266.45 -79.32 197.12 o 37 3 0 2319.98 2655.69 786.73 o 39 3 0 459.43 141.50 472.89 o 0 4 0 87179.49 78716.59 2426.32 o 2 4 0 102122.13 96927.84 2100.23 o 4 4 0 2686.71 2404.55 336.05 o 6 4 0 20207.38 19808.28 485.64 o 8 4 0 1138.62 1043.64 115.19 o 10 4 0 989.39 1232.93 150.53 o 12 4 0 6855.78 6272.77 244.93 o 14 4 0 1062.08 1378.53 218.02 o 16 4 0 740.10 993.67 114.92 o 18 4 0 1582.09 1486.72 140.09 o 20 4 0 12198.61 12425.09 376.57 o 22 4 0 256.02 261.44 106.49 o 24 4 0 1944.78 2655.23 318.10 o 26 4 0 16.22 -52.94 118.89 o 28 4 0 146.32 82.08 143.70 o 30 4 0 68.13 92.79 180.13 o 32 4 0 4808.94 5302.07 1080.92 o 34 4 0 128.83 -2.27 214.09 o 36 4 0 11.30 181.23 235.65 o 38 4 0 1826.77 1888.00 754.03 o 40 4 0 407.85 272.55 264.19 o 1 5 0 1221.34 1396.14 120.64 o 3 5 0 0.07 20.57 64.61 o 5 5 0 5285.53 5216.52 185.95 o 7 5 0 200.95 331.63 77.06 o 9 5 0 7065.11 6575.56 218.06 o 11 5 0 1599.18 1816.65 137.71 o 13 5 0 10507.06 10092.88 354.57 o 15 5 0 8.47 -100.48 66.99 o 17 5 0 538.31 581.13 98.99 o 19 5 0 765.81 1266.90 169.52 o 21 5 0 476.18 238.70 128.54 o 23 5 0 311.96 183.66 133.27 o 25 5 0 664.06 822.47 180.14 o 27 5 0 1509.26 1727.14 327.99 o 29 5 0 324.23 311.26 223.99 o 31 5 0 1644.53 1847.09 751.90 o 33 5 0 6.52 -74.30 203.00 o 35 5 0 1.96 111.62 216.61 o 37 5 0 4.23 -201.70 204.36 o 39 5 0 4.53 -203.56 368.10 o 0 6 0 22429.54 23107.78 819.10 o 2 6 0 308.70 499.87 101.47 o 4 6 0 4994.89 5028.52 193.04 o 6 6 0 1.62 23.25 71.06 o 8 6 0 12.19 -51.41 105.50 o 10 6 0 5059.69 4869.38 200.76 o 12 6 0 45.12 -65.09 67.25 o 14 6 0 982.95 1193.57 146.90 o 16 6 0 163.43 150.69 170.40 o 18 6 0 0.60 -9.22 168.64 o 20 6 0 2644.52 2983.62 368.16 o 22 6 0 797.53 872.93 185.54 o 24 6 0 0.23 -186.86 154.73 o 26 6 0 210.83 219.21 229.95 o 28 6 0 442.10 160.06 396.91 o 30 6 0 1.02 -181.22 184.02 o 32 6 0 452.64 236.66 295.67 o 34 6 0 645.11 639.40 280.21 o 36 6 0 37.28 -88.48 424.75 o 1 7 0 28275.17 26044.59 657.88 o 3 7 0 155.69 93.18 93.23 o 5 7 0 4938.89 4172.40 184.99 o 7 7 0 12991.81 12693.62 428.76 o 9 7 0 262.49 429.53 105.98 o 11 7 0 1961.67 2101.75 151.85 o 13 7 0 693.10 895.84 203.63 o 15 7 0 323.04 285.91 153.79 o 17 7 0 841.70 815.11 267.16 o 19 7 0 1992.80 2798.95 379.55 o 21 7 0 784.51 1266.83 584.65 o 23 7 0 1374.21 1318.68 302.97 o 25 7 0 75.44 16.00 191.50 o 27 7 0 210.71 106.46 213.67 o 29 7 0 86.89 57.03 217.15 o 31 7 0 488.12 452.69 264.23 o 33 7 0 228.13 394.00 251.56 o 35 7 0 778.58 812.10 290.57 o 0 8 0 1733.17 1842.86 254.12 o 2 8 0 1364.60 1725.03 173.73 o 4 8 0 199.92 122.65 109.17 o 6 8 0 1676.44 1948.27 178.55 o 8 8 0 117.46 -74.40 92.12 o 10 8 0 1657.98 1952.15 229.59 o 12 8 0 103.36 10.41 137.23 o 14 8 0 217.87 -9.36 145.03 o 16 8 0 22.20 -44.48 130.36 o 18 8 0 395.97 202.17 156.83 o 20 8 0 599.80 609.91 183.25 o 22 8 0 134.73 223.54 202.90 o 24 8 0 76.16 154.13 206.28 o 26 8 0 418.90 390.90 215.23 o 28 8 0 18.31 29.32 214.13 o 30 8 0 294.28 194.25 233.90 o 32 8 0 404.11 136.24 226.59 o 34 8 0 4.29 -45.49 223.00 o 1 9 0 540.54 592.91 143.10 o 3 9 0 255.72 16.36 109.98 o 5 9 0 606.44 661.72 156.49 o 7 9 0 154.75 148.75 162.01 o 9 9 0 1120.87 1436.03 223.48 o 11 9 0 941.13 1153.45 218.21 o 13 9 0 661.85 206.07 158.17 o 15 9 0 500.91 213.70 158.41 o 17 9 0 65.45 -4.47 145.85 o 19 9 0 18.45 71.92 198.55 o 21 9 0 0.68 144.81 207.32 o 23 9 0 0.24 89.44 215.81 o 25 9 0 186.28 342.12 346.39 o 27 9 0 52.58 43.40 199.52 o 29 9 0 496.60 0.57 223.15 o 31 9 0 2.41 40.34 235.03 o 0 10 0 4247.26 3845.76 334.19 o 2 10 0 2161.49 2063.10 209.39 o 4 10 0 687.04 896.87 197.04 o 6 10 0 1635.05 1799.40 247.78 o 8 10 0 882.18 605.75 187.89 o 10 10 0 3843.67 4064.11 446.21 o 12 10 0 905.66 984.32 210.78 o 14 10 0 2039.44 1866.71 304.55 o 16 10 0 171.09 353.26 220.07 o 18 10 0 387.08 255.65 221.36 o 20 10 0 21.42 174.37 228.88 o 22 10 0 587.54 531.31 257.74 o 24 10 0 5.84 178.41 220.61 o 26 10 0 45.43 -8.19 212.65 o 28 10 0 40.01 226.61 248.69 o 1 11 0 150.47 239.37 228.05 o 3 11 0 699.98 441.30 168.23 o 5 11 0 337.39 380.59 169.63 o 7 11 0 9.76 13.69 153.04 o 9 11 0 294.23 181.56 183.06 o 11 11 0 17.41 47.61 153.00 o 13 11 0 358.93 47.82 220.99 o 15 11 0 196.05 364.62 234.09 o 17 11 0 76.92 241.27 225.00 o 19 11 0 17.10 -23.92 210.56 o 21 11 0 26.23 1.65 201.80 o 23 11 0 0.64 96.81 217.06 o 25 11 0 36.12 128.32 206.30 o 0 12 0 0.30 -374.91 249.94 o 2 12 0 11.39 126.71 202.74 o 4 12 0 620.46 682.14 265.74 o 6 12 0 58.09 -18.14 196.24 o 8 12 0 30.57 -81.35 154.37 o 10 12 0 1.00 255.84 270.76 o 12 12 0 37.22 114.64 201.50 o 14 12 0 595.54 653.71 339.06 o 16 12 0 381.66 342.83 240.74 o 18 12 0 224.49 452.73 352.84 o 20 12 0 564.96 1062.81 419.61 o 1 13 0 217.94 -54.60 214.71 o 3 13 0 38.72 -58.49 215.53 o 5 13 0 93.19 -32.92 215.60 o 7 13 0 148.22 16.84 288.02 o 9 13 0 302.93 248.90 312.01 o 11 13 0 0.37 589.37 541.51 o 13 13 0 177.03 562.59 312.19 o -41 1 1 304.17 271.88 672.87 o -39 1 1 57.63 -22.38 167.56 o -37 1 1 400.03 333.82 172.65 o -35 1 1 564.45 523.12 156.26 o -33 1 1 1822.76 2027.36 202.45 o -31 1 1 775.74 832.95 136.61 o -29 1 1 0.08 -110.58 84.08 o -27 1 1 156.31 132.04 88.10 o -25 1 1 57.01 -15.93 68.81 o -23 1 1 612.82 690.35 95.70 o -21 1 1 3287.66 3113.53 233.19 o -19 1 1 338.07 322.44 68.08 o -17 1 1 165.84 254.21 59.07 o -15 1 1 162.62 199.24 51.87 o -13 1 1 3.60 -19.71 38.68 o -11 1 1 1452.41 1868.58 154.29 o -9 1 1 1114.64 1483.34 118.27 o -7 1 1 10942.54 11358.66 278.78 o -5 1 1 3390.07 2713.81 112.24 o -3 1 1 29059.01 27795.10 715.31 o -1 1 1 56706.02 54291.32 1180.24 o 1 1 1 9957.73 9548.77 264.29 o 3 1 1 23276.41 23290.19 608.26 o 5 1 1 2268.02 2020.18 68.88 o 7 1 1 856.25 916.81 86.75 o 9 1 1 15764.72 14386.02 292.42 o 11 1 1 5455.10 5791.18 148.89 o 13 1 1 38.94 130.46 52.80 o 15 1 1 13.75 34.16 50.01 o 17 1 1 16761.09 17673.98 379.12 o 19 1 1 928.89 1211.12 107.99 o 21 1 1 953.80 1238.79 115.65 o 23 1 1 167.89 90.10 75.31 o 25 1 1 470.76 405.90 99.38 o 27 1 1 3.54 -114.46 82.74 o 29 1 1 229.54 63.60 95.47 o 31 1 1 760.90 796.47 134.46 o 33 1 1 946.37 1066.99 187.80 o 35 1 1 4.95 -81.87 137.07 o 37 1 1 940.58 679.29 311.95 o 39 1 1 65.07 126.40 351.82 o -42 2 1 1.46 55.22 252.19 o -40 2 1 316.62 -283.92 477.84 o -38 2 1 915.61 344.08 252.29 o -36 2 1 1.69 -186.39 193.17 o -34 2 1 0.50 -223.97 149.31 o -32 2 1 337.05 227.82 174.14 o -30 2 1 50.13 48.61 113.79 o -28 2 1 13.22 -73.35 89.59 o -26 2 1 31.00 -23.89 78.07 o -24 2 1 280.36 196.11 88.88 o -22 2 1 350.61 324.52 89.61 o -20 2 1 17.79 -79.89 53.26 o -18 2 1 2257.29 2456.09 193.64 o -16 2 1 5441.88 5514.57 192.77 o -14 2 1 954.78 1124.00 90.89 o -12 2 1 21061.10 19293.36 549.52 o -10 2 1 2820.42 2217.70 97.15 o -8 2 1 54666.79 51149.77 1321.41 o -6 2 1 5468.43 4978.51 182.81 o -4 2 1 18791.77 17652.74 483.86 o -2 2 1 3217.06 3219.03 122.23 o 0 2 1 353.52 334.44 68.54 o 2 2 1 793.85 1077.87 72.05 o 4 2 1 125072.49 115878.06 2884.44 o 6 2 1 9150.57 9739.43 385.96 o 8 2 1 408.45 581.07 76.54 o 10 2 1 774.67 985.73 96.76 o 12 2 1 9864.81 9532.14 247.25 o 14 2 1 41.99 -13.99 46.63 o 16 2 1 12813.59 13321.93 300.98 o 18 2 1 509.50 660.93 91.33 o 20 2 1 1117.07 1111.87 107.69 o 22 2 1 122.81 38.95 71.19 o 24 2 1 39.21 24.96 77.46 o 26 2 1 928.59 951.83 124.59 o 28 2 1 80.20 28.70 94.09 o 30 2 1 1783.05 1921.51 213.00 o 32 2 1 562.71 251.03 142.86 o 34 2 1 367.80 361.03 150.42 o 36 2 1 125.37 -106.74 161.59 o 38 2 1 509.05 163.96 202.96 o 40 2 1 85.26 -238.75 229.40 o -41 3 1 21.99 -102.09 253.67 o -39 3 1 942.46 344.47 733.52 o -37 3 1 445.23 373.67 262.60 o -35 3 1 137.42 -92.41 503.27 o -33 3 1 211.99 -68.57 337.73 o -31 3 1 63.12 38.35 172.29 o -29 3 1 0.41 -59.41 153.10 o -27 3 1 7.53 -74.23 101.05 o -25 3 1 89.24 159.39 110.41 o -23 3 1 532.57 481.62 115.95 o -21 3 1 1144.90 1562.86 148.96 o -19 3 1 1061.06 1351.72 133.31 o -17 3 1 715.11 945.71 97.31 o -15 3 1 97.86 -56.15 47.85 o -13 3 1 9282.80 7969.88 287.67 o -11 3 1 2614.44 2829.20 213.29 o -9 3 1 1068.14 1578.51 134.11 o -7 3 1 2057.99 2315.99 261.99 o -5 3 1 4608.44 4254.29 172.56 o -3 3 1 698.30 1129.36 101.69 o -1 3 1 660.16 500.50 83.62 o 1 3 1 19027.97 17406.77 416.22 o 3 3 1 9573.57 9209.10 241.43 o 5 3 1 25156.89 24026.84 554.28 o 7 3 1 3341.32 2758.78 234.34 o 9 3 1 1701.79 1295.04 100.79 o 11 3 1 1025.86 1081.46 90.79 o 13 3 1 1654.79 1590.56 170.84 o 15 3 1 339.37 401.18 82.74 o 17 3 1 2063.35 2339.13 159.24 o 19 3 1 459.02 372.09 104.12 o 21 3 1 2731.34 3507.22 202.55 o 23 3 1 178.08 41.28 97.13 o 25 3 1 285.70 200.47 121.28 o 27 3 1 186.04 125.35 119.80 o 29 3 1 16.31 -9.92 107.52 o 31 3 1 187.79 134.33 131.63 o 33 3 1 67.24 97.85 156.49 o 35 3 1 135.87 16.87 159.56 o 37 3 1 201.03 181.35 180.74 o 39 3 1 3.07 70.00 235.21 o -40 4 1 134.05 21.94 262.53 o -38 4 1 760.28 793.87 575.37 o -36 4 1 44.28 -206.41 209.41 o -34 4 1 695.33 761.73 264.41 o -32 4 1 111.81 15.81 322.75 o -30 4 1 32.99 -198.19 166.84 o -28 4 1 608.25 846.22 268.85 o -26 4 1 478.68 454.47 174.14 o -24 4 1 821.65 946.28 149.72 o -22 4 1 672.34 616.86 117.79 o -20 4 1 789.66 806.66 103.86 o -18 4 1 45.93 52.35 61.52 o -16 4 1 4984.99 4540.33 216.25 o -14 4 1 171.25 269.51 127.63 o -12 4 1 1728.68 1791.96 174.72 o -10 4 1 4866.69 4811.54 206.46 o -8 4 1 2232.32 1827.88 328.01 o -6 4 1 1522.24 1591.96 154.00 o -4 4 1 18936.57 17203.89 431.88 o -2 4 1 21048.16 19873.64 485.77 o 0 4 1 334.38 237.79 76.18 o 2 4 1 3823.24 3992.15 143.41 o 4 4 1 15825.05 16627.76 411.24 o 6 4 1 3172.00 3180.22 120.42 o 8 4 1 640.07 884.87 97.17 o 10 4 1 5219.94 5213.37 421.78 o 12 4 1 571.98 785.42 103.33 o 14 4 1 509.41 624.74 136.33 o 16 4 1 7036.37 7020.83 277.01 o 18 4 1 2537.29 2712.60 149.15 o 20 4 1 351.53 189.26 92.20 o 22 4 1 51.29 -51.79 96.71 o 24 4 1 377.95 160.49 113.61 o 26 4 1 8.67 -55.12 104.53 o 28 4 1 87.49 -10.91 143.18 o 30 4 1 14.96 41.47 147.27 o 32 4 1 681.74 451.58 244.83 o 34 4 1 1.62 -124.81 210.18 o 36 4 1 3.35 132.36 252.30 o 38 4 1 401.11 554.21 272.46 o -39 5 1 214.52 -163.97 489.66 o -37 5 1 2.07 -95.75 206.71 o -35 5 1 258.61 -106.46 213.25 o -33 5 1 4.09 -92.03 200.90 o -31 5 1 5.12 -5.15 206.03 o -29 5 1 312.65 16.53 184.57 o -27 5 1 331.52 521.23 237.11 o -25 5 1 5.61 -123.91 304.45 o -23 5 1 445.61 618.98 128.33 o -21 5 1 31.61 59.44 74.77 o -19 5 1 27.80 -2.48 64.34 o -17 5 1 142.26 189.67 94.19 o -15 5 1 0.74 -46.73 134.04 o -13 5 1 543.81 520.45 107.86 o -11 5 1 14.96 6.12 79.81 o -9 5 1 8936.92 7966.01 300.20 o -7 5 1 1554.85 1638.47 135.45 o -5 5 1 1074.25 1094.88 117.05 o -3 5 1 12475.35 13090.86 357.46 o -1 5 1 0.24 -80.39 65.40 o 1 5 1 525.78 300.86 81.75 o 3 5 1 2177.90 1760.49 159.04 o 5 5 1 8779.67 8678.05 255.23 o 7 5 1 2932.07 2999.96 127.49 o 9 5 1 2.41 -38.80 49.32 o 11 5 1 0.07 -18.48 56.93 o 13 5 1 1417.25 1567.86 131.29 o 15 5 1 163.58 156.68 89.54 o 17 5 1 2989.37 4393.45 395.50 o 19 5 1 2117.20 2346.38 237.54 o 21 5 1 181.66 142.38 138.43 o 23 5 1 273.69 -27.73 131.99 o 25 5 1 1216.04 1538.91 225.13 o 27 5 1 737.07 605.66 174.32 o 29 5 1 860.31 763.36 262.05 o 31 5 1 2941.61 3015.30 412.26 o 33 5 1 40.87 -18.69 220.45 o 35 5 1 1.40 104.09 220.84 o 37 5 1 5.05 109.98 244.91 o -38 6 1 4.16 -16.59 228.16 o -36 6 1 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