#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/03/2210309.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_2210309_Fobs loop_ _publ_author_name 'Vitze, Hannes' 'Lerner, Hans-Wolfram' 'Bolte, Michael' _publ_section_title ; Dinitratotetrapyrazolezinc(II) ; _journal_coeditor_code KJ2026 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2299 _journal_page_last m2300 _journal_volume 62 _journal_year 2006 _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 107.533 _cell_angle_gamma 90.000 _cell_length_a 8.2654 _cell_length_b 8.7649 _cell_length_c 13.5367 _exptl_crystal_F_000 472.00 _reflns_d_resolution_high 0.7690 _[local]_cod_data_source_file kj2026Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wa587 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.27 _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 2009.73 1925.05 22.99 o 4 0 0 89.29 101.48 3.60 o 6 0 0 1678.47 1636.91 11.54 o 8 0 0 383.02 366.28 5.19 o 10 0 0 4.96 8.86 3.29 o 2 1 0 19119.46 21845.30 108.59 o 3 1 0 1416.11 1265.08 23.92 o 4 1 0 207.45 216.55 3.04 o 5 1 0 930.09 892.27 9.79 o 6 1 0 7.29 8.60 2.89 o 7 1 0 608.79 613.69 5.08 o 8 1 0 337.27 338.10 22.01 o 9 1 0 415.92 405.73 3.70 o 10 1 0 1.97 4.72 1.69 o 0 2 0 442.22 397.71 11.25 o 1 2 0 3847.52 3772.85 27.80 o 2 2 0 195.69 210.86 4.41 o 3 2 0 224.71 210.03 3.01 o 4 2 0 865.34 802.40 5.05 o 5 2 0 59.99 60.12 2.09 o 6 2 0 871.93 868.02 13.51 o 7 2 0 27.34 28.61 2.62 o 8 2 0 566.87 605.78 10.45 o 9 2 0 1.46 7.86 2.71 o 10 2 0 575.21 547.60 10.10 o 1 3 0 9396.36 9380.16 49.14 o 2 3 0 181.40 161.43 4.15 o 3 3 0 330.68 279.25 6.46 o 4 3 0 518.35 521.71 4.63 o 5 3 0 1242.37 1217.81 16.53 o 6 3 0 394.00 401.85 5.02 o 7 3 0 1005.22 1013.32 6.35 o 8 3 0 10.62 12.36 2.71 o 9 3 0 86.05 87.96 2.68 o 0 4 0 4614.85 4603.16 35.00 o 1 4 0 589.15 571.12 8.18 o 2 4 0 6254.46 6307.96 31.19 o 3 4 0 732.85 731.88 15.48 o 4 4 0 714.52 701.17 14.82 o 5 4 0 268.12 257.79 5.60 o 6 4 0 746.07 704.62 28.63 o 7 4 0 134.47 148.11 2.48 o 8 4 0 125.13 121.52 5.43 o 9 4 0 108.49 110.70 3.14 o 1 5 0 474.67 469.81 14.14 o 2 5 0 966.90 1023.33 9.52 o 3 5 0 1723.41 1863.30 12.59 o 4 5 0 83.15 78.90 2.53 o 5 5 0 312.63 318.70 5.06 o 6 5 0 2.06 3.43 2.38 o 7 5 0 130.90 129.81 2.50 o 8 5 0 2.55 1.14 2.10 o 9 5 0 257.26 247.03 6.04 o 0 6 0 188.93 173.24 7.35 o 1 6 0 63.96 68.06 4.07 o 2 6 0 1076.69 1074.66 10.62 o 3 6 0 58.91 67.69 3.61 o 4 6 0 414.69 444.66 27.85 o 5 6 0 17.40 20.27 2.86 o 6 6 0 988.91 982.85 11.67 o 7 6 0 29.24 35.37 3.63 o 8 6 0 148.97 140.10 5.52 o 1 7 0 1203.21 1168.38 12.67 o 2 7 0 279.12 279.29 6.48 o 3 7 0 1058.18 1095.40 63.80 o 4 7 0 159.57 155.56 3.01 o 5 7 0 407.20 415.20 4.42 o 6 7 0 8.88 9.60 3.12 o 7 7 0 393.45 337.13 27.61 o 8 7 0 23.80 23.84 2.60 o 0 8 0 315.52 316.92 6.85 o 1 8 0 30.73 30.93 6.10 o 2 8 0 589.38 585.43 8.46 o 3 8 0 12.14 12.83 2.71 o 4 8 0 574.49 589.18 10.38 o 5 8 0 161.39 151.20 3.26 o 6 8 0 155.10 147.98 3.36 o 7 8 0 5.47 9.72 2.81 o 1 9 0 817.97 872.88 18.06 o 2 9 0 78.45 75.20 5.38 o 3 9 0 13.87 18.89 3.35 o 4 9 0 56.43 42.85 2.84 o 5 9 0 147.46 141.00 3.81 o 6 9 0 2.97 1.41 2.73 o 0 10 0 185.33 172.67 8.26 o 1 10 0 192.94 187.23 5.25 o 2 10 0 366.22 352.61 5.59 o 3 10 0 91.80 88.50 3.08 o 4 10 0 732.68 710.01 19.84 o 1 11 0 129.77 127.26 4.48 o 2 11 0 10.93 11.92 2.86 o -9 0 1 578.44 560.83 7.81 o -7 0 1 547.36 550.75 6.70 o -3 0 1 1048.53 952.60 16.17 o 3 0 1 226.37 242.47 4.34 o 5 0 1 6231.47 6707.68 26.04 o 7 0 1 760.87 831.09 7.49 o 9 0 1 61.26 67.22 3.57 o -10 1 1 200.43 193.36 4.74 o -9 1 1 3.85 5.50 1.83 o -8 1 1 276.03 288.32 3.15 o -7 1 1 335.47 330.35 3.00 o -6 1 1 346.34 322.39 4.03 o -5 1 1 3.51 3.53 4.39 o -4 1 1 4042.26 3854.10 25.11 o -3 1 1 6209.24 6064.50 36.69 o -2 1 1 10948.29 11407.52 65.46 o 1 1 1 0.45 1.23 1.25 o 2 1 1 1267.10 1284.33 22.10 o 3 1 1 301.71 315.79 6.72 o 4 1 1 3899.92 3872.19 54.62 o 5 1 1 283.44 281.23 3.24 o 6 1 1 1358.39 1337.19 24.29 o 7 1 1 183.25 187.00 3.38 o 8 1 1 283.62 314.58 21.43 o 9 1 1 7.56 6.02 2.64 o 10 1 1 104.34 90.88 4.23 o -10 2 1 29.40 29.60 2.14 o -9 2 1 178.62 174.63 2.98 o -8 2 1 2.29 3.64 2.90 o -7 2 1 1271.09 1293.11 23.77 o -6 2 1 158.80 157.57 2.27 o -5 2 1 3737.53 3844.06 40.86 o -4 2 1 534.63 547.30 30.05 o -3 2 1 1692.73 1617.97 15.01 o -2 2 1 28.60 25.08 4.25 o -1 2 1 4285.79 3949.51 27.30 o 0 2 1 5058.18 4671.63 42.32 o 1 2 1 3768.92 3519.27 78.21 o 2 2 1 46.66 55.10 1.83 o 3 2 1 212.11 162.10 6.11 o 4 2 1 16.36 20.67 3.37 o 5 2 1 1447.38 1474.17 35.83 o 6 2 1 13.33 18.66 2.54 o 7 2 1 382.87 385.56 7.91 o 8 2 1 71.27 74.43 2.95 o 9 2 1 245.89 244.27 3.39 o -10 3 1 107.14 104.33 3.55 o -9 3 1 62.08 63.51 3.22 o -8 3 1 876.53 844.83 31.08 o -7 3 1 37.25 35.46 2.34 o -6 3 1 740.40 732.29 9.82 o -5 3 1 533.15 500.02 4.23 o -4 3 1 463.00 440.69 16.32 o -3 3 1 63.57 71.38 4.99 o -2 3 1 4262.13 4202.58 25.60 o -1 3 1 1125.70 992.04 12.14 o 0 3 1 22.26 27.51 7.62 o 1 3 1 2.61 3.03 2.17 o 2 3 1 200.68 163.29 6.03 o 3 3 1 226.16 251.81 3.62 o 4 3 1 1460.06 1476.06 28.49 o 5 3 1 239.37 256.31 3.34 o 6 3 1 1355.47 1392.64 7.34 o 7 3 1 40.91 42.78 2.58 o 8 3 1 554.82 572.81 11.88 o 9 3 1 18.59 22.56 2.28 o -9 4 1 27.03 33.05 2.84 o -8 4 1 0.15 3.79 1.94 o -7 4 1 233.83 219.77 10.04 o -6 4 1 195.01 193.92 5.89 o -5 4 1 734.55 710.34 13.93 o -4 4 1 110.04 110.98 3.64 o -3 4 1 1158.94 1106.07 8.00 o -2 4 1 65.10 79.00 3.51 o -1 4 1 4881.74 4941.38 62.62 o 0 4 1 2643.21 2744.15 36.55 o 1 4 1 1060.74 917.88 10.41 o 2 4 1 1270.08 1262.81 69.80 o 3 4 1 1116.49 1088.29 11.09 o 4 4 1 921.16 970.28 16.70 o 5 4 1 1198.60 1174.99 38.23 o 6 4 1 27.20 28.85 2.27 o 7 4 1 580.11 605.42 9.29 o 8 4 1 30.08 30.40 2.80 o 9 4 1 80.48 79.97 6.14 o -9 5 1 19.49 18.53 2.47 o -8 5 1 143.00 132.42 2.78 o -7 5 1 60.47 62.09 3.44 o -6 5 1 913.84 884.74 4.60 o -5 5 1 0.41 1.79 2.04 o -4 5 1 956.76 916.30 23.63 o -3 5 1 486.42 483.91 9.30 o -2 5 1 3179.47 3214.06 135.80 o -1 5 1 63.08 58.94 3.98 o 0 5 1 1487.73 1468.73 20.74 o 1 5 1 859.73 835.15 9.97 o 2 5 1 5050.48 5142.22 129.10 o 3 5 1 65.15 64.56 3.72 o 4 5 1 388.35 369.71 4.27 o 5 5 1 42.39 43.30 2.51 o 6 5 1 263.76 268.22 4.35 o 7 5 1 109.64 112.74 4.92 o 8 5 1 67.31 64.71 2.59 o 9 5 1 7.54 8.59 5.22 o -8 6 1 25.33 25.72 2.54 o -7 6 1 710.01 698.50 6.51 o -6 6 1 50.18 50.68 2.13 o -5 6 1 869.33 881.87 9.49 o -4 6 1 190.61 199.24 5.53 o -3 6 1 894.50 926.70 8.44 o -2 6 1 7.77 7.27 3.20 o -1 6 1 519.81 470.96 6.56 o 0 6 1 162.51 159.50 4.11 o 1 6 1 435.19 409.84 6.62 o 2 6 1 22.23 18.14 2.54 o 3 6 1 1409.52 1384.52 21.70 o 4 6 1 20.23 22.21 3.10 o 5 6 1 285.04 289.88 3.60 o 6 6 1 108.69 109.73 2.79 o 7 6 1 490.25 478.58 8.28 o 8 6 1 11.38 13.82 2.21 o -8 7 1 243.88 233.67 7.26 o -7 7 1 38.47 32.07 2.40 o -6 7 1 485.67 484.23 16.64 o -5 7 1 86.19 88.36 12.67 o -4 7 1 269.48 279.36 5.03 o -3 7 1 179.68 197.82 6.06 o -2 7 1 349.53 348.14 7.12 o -1 7 1 162.82 173.78 5.23 o 0 7 1 550.18 566.47 6.18 o 1 7 1 203.37 194.51 6.13 o 2 7 1 755.45 791.78 15.12 o 3 7 1 144.74 137.82 2.91 o 4 7 1 290.69 282.82 19.02 o 5 7 1 1.49 2.26 4.80 o 6 7 1 484.02 513.77 13.56 o 7 7 1 4.68 7.11 6.78 o -7 8 1 55.23 50.06 4.34 o -6 8 1 0.11 1.14 2.39 o -5 8 1 166.51 173.03 6.60 o -4 8 1 12.02 12.78 3.32 o -3 8 1 1549.41 1736.18 13.97 o -2 8 1 18.89 17.11 3.84 o -1 8 1 860.25 855.70 11.88 o 0 8 1 0.91 2.70 3.23 o 1 8 1 318.70 330.43 6.55 o 2 8 1 3.84 6.26 4.09 o 3 8 1 413.52 439.75 4.34 o 4 8 1 101.00 99.80 3.54 o 5 8 1 514.55 516.24 16.79 o 6 8 1 0.77 2.33 2.67 o 7 8 1 279.76 247.48 12.99 o -6 9 1 118.57 108.02 2.62 o -5 9 1 67.79 67.08 2.66 o -4 9 1 301.23 288.45 8.75 o -3 9 1 7.98 8.13 3.35 o -2 9 1 346.81 346.75 15.08 o -1 9 1 41.87 41.81 4.48 o 0 9 1 1316.70 1314.26 27.30 o 1 9 1 292.77 278.87 4.69 o 2 9 1 345.61 335.65 22.26 o 3 9 1 181.95 190.87 3.58 o 4 9 1 390.62 358.43 9.16 o 5 9 1 28.09 28.72 3.48 o 6 9 1 145.45 129.54 3.91 o -5 10 1 156.88 156.23 3.21 o -4 10 1 29.06 25.77 2.31 o -3 10 1 278.53 300.92 6.27 o -2 10 1 46.74 52.40 3.24 o -1 10 1 87.53 101.30 3.41 o 0 10 1 40.14 37.27 3.32 o 1 10 1 568.56 530.74 10.54 o 2 10 1 12.75 10.15 2.88 o 3 10 1 458.12 433.57 5.13 o 4 10 1 1.59 6.57 3.53 o -2 11 1 32.79 35.72 2.88 o -1 11 1 13.50 18.12 3.69 o 0 11 1 326.66 330.58 6.46 o 1 11 1 2.45 2.29 2.58 o 2 11 1 121.11 118.20 3.71 o -10 0 2 40.69 49.08 5.25 o -8 0 2 30.80 35.70 2.52 o -6 0 2 1306.69 1297.66 9.23 o -4 0 2 3016.32 3121.99 149.92 o -2 0 2 386.79 348.38 7.94 o 2 0 2 2806.73 2617.17 57.70 o 4 0 2 8730.64 9174.49 48.51 o 6 0 2 1073.20 1061.38 26.68 o 8 0 2 40.72 48.14 4.58 o -10 1 2 86.97 82.70 3.76 o -9 1 2 736.61 740.65 7.27 o -8 1 2 76.61 70.85 3.24 o -7 1 2 388.74 413.75 19.36 o -6 1 2 303.04 328.57 14.41 o -5 1 2 363.24 341.27 12.55 o -4 1 2 130.41 149.55 4.18 o -3 1 2 10653.87 11366.11 158.35 o -2 1 2 1868.19 1830.70 34.85 o -1 1 2 258.75 217.59 5.55 o 0 1 2 170.56 156.80 2.73 o 1 1 2 57.89 62.02 2.01 o 2 1 2 489.10 464.83 5.57 o 3 1 2 4855.05 4645.25 71.84 o 4 1 2 108.02 118.32 3.66 o 5 1 2 3383.81 3508.19 21.48 o 6 1 2 126.72 132.61 3.03 o 7 1 2 5.82 10.67 2.19 o 8 1 2 180.88 177.15 8.72 o 9 1 2 396.82 398.83 7.82 o -10 2 2 325.17 312.92 6.25 o -9 2 2 27.76 28.10 1.96 o -8 2 2 1440.62 1483.99 14.89 o -7 2 2 198.62 192.45 5.84 o -6 2 2 2434.49 2452.58 64.98 o -5 2 2 310.57 284.63 9.07 o -4 2 2 1777.08 1678.85 13.39 o -3 2 2 201.04 216.44 5.95 o -2 2 2 190.04 140.42 3.00 o -1 2 2 7552.69 7338.54 81.60 o 0 2 2 130.87 120.27 2.28 o 1 2 2 4099.47 4049.14 78.55 o 2 2 2 460.41 399.34 5.15 o 3 2 2 592.23 577.46 8.52 o 4 2 2 2366.74 2248.43 8.34 o 5 2 2 395.37 379.39 7.80 o 6 2 2 259.01 275.82 6.01 o 7 2 2 45.06 44.04 2.25 o 8 2 2 147.51 161.91 3.34 o 9 2 2 77.19 79.83 3.02 o -10 3 2 1.94 1.03 2.16 o -9 3 2 119.55 122.01 2.44 o -8 3 2 102.02 92.98 3.16 o -7 3 2 1512.93 1503.49 25.08 o -6 3 2 208.49 193.06 5.80 o -5 3 2 1383.87 1326.23 84.44 o -4 3 2 1224.25 1310.59 15.69 o -3 3 2 1039.97 1040.87 17.25 o -2 3 2 130.96 129.41 3.48 o -1 3 2 5377.58 5160.04 45.47 o 0 3 2 676.22 600.76 8.32 o 1 3 2 1895.06 1672.80 15.48 o 2 3 2 670.42 619.47 9.10 o 3 3 2 1124.90 1113.80 47.42 o 4 3 2 118.50 118.08 3.71 o 5 3 2 808.04 803.69 15.83 o 6 3 2 13.34 13.37 3.47 o 7 3 2 929.28 988.51 23.51 o 8 3 2 8.03 5.73 2.85 o 9 3 2 254.24 244.70 11.47 o -9 4 2 97.85 99.00 4.38 o -8 4 2 243.02 235.35 8.37 o -7 4 2 37.79 38.96 2.50 o -6 4 2 252.24 268.46 8.24 o -5 4 2 0.14 2.31 2.57 o -4 4 2 894.81 887.28 8.18 o -3 4 2 191.89 218.46 7.73 o -2 4 2 3301.19 3332.39 75.20 o -1 4 2 767.94 813.72 18.96 o 0 4 2 383.65 317.18 4.48 o 1 4 2 20.36 32.97 11.51 o 2 4 2 3733.74 3580.24 28.01 o 3 4 2 75.91 84.59 2.71 o 4 4 2 2631.14 2465.23 85.72 o 5 4 2 58.85 58.50 3.85 o 6 4 2 949.12 931.04 10.81 o 7 4 2 2.37 4.30 2.13 o 8 4 2 148.49 153.37 4.30 o 9 4 2 8.67 6.87 2.39 o -9 5 2 291.67 283.18 4.12 o -8 5 2 0.83 0.06 1.67 o -7 5 2 797.47 826.50 15.63 o -6 5 2 1.02 2.73 1.97 o -5 5 2 405.25 424.28 5.76 o -4 5 2 78.37 78.19 3.12 o -3 5 2 484.91 471.17 9.73 o -2 5 2 85.96 94.19 3.47 o -1 5 2 1417.85 1364.01 7.31 o 0 5 2 178.03 196.95 2.82 o 1 5 2 605.10 582.51 10.57 o 2 5 2 2019.57 1992.35 27.50 o 3 5 2 3160.52 3097.92 34.34 o 4 5 2 23.86 25.92 2.55 o 5 5 2 176.11 175.96 5.63 o 6 5 2 572.05 577.16 11.29 o 7 5 2 139.54 150.61 2.89 o 8 5 2 0.44 2.93 2.25 o -9 6 2 8.50 7.45 3.55 o -8 6 2 440.21 448.20 9.93 o -7 6 2 89.33 88.45 2.47 o -6 6 2 1322.53 1322.13 24.87 o -5 6 2 42.09 39.61 2.31 o -4 6 2 266.71 282.71 5.35 o -3 6 2 16.14 13.92 3.81 o -2 6 2 1324.45 1328.28 31.75 o -1 6 2 8.86 15.96 2.45 o 0 6 2 2829.82 2870.08 50.78 o 1 6 2 0.67 1.17 2.75 o 2 6 2 753.47 741.90 19.22 o 3 6 2 78.40 78.07 3.30 o 4 6 2 79.35 78.67 4.48 o 5 6 2 305.10 286.06 3.50 o 6 6 2 681.88 674.06 9.94 o 7 6 2 6.69 9.09 2.53 o 8 6 2 423.16 377.90 16.70 o -8 7 2 128.71 126.60 2.73 o -7 7 2 321.69 318.95 7.30 o -6 7 2 58.25 60.74 4.25 o -5 7 2 703.39 698.39 11.97 o -4 7 2 231.04 236.80 4.43 o -3 7 2 773.09 809.18 23.14 o -2 7 2 213.77 212.04 7.01 o -1 7 2 465.73 491.88 7.18 o 0 7 2 20.08 20.58 2.21 o 1 7 2 636.95 671.85 15.04 o 2 7 2 1048.84 1055.21 19.35 o 3 7 2 1143.09 1108.22 6.52 o 4 7 2 134.53 127.15 3.29 o 5 7 2 630.26 584.95 33.44 o 6 7 2 18.48 19.35 2.77 o 7 7 2 329.49 307.87 3.98 o -7 8 2 15.35 14.69 2.29 o -6 8 2 31.06 29.92 1.99 o -5 8 2 14.59 17.74 2.17 o -4 8 2 1048.64 1109.28 8.99 o -3 8 2 15.07 13.27 2.93 o -2 8 2 986.01 968.16 22.21 o -1 8 2 26.27 27.10 2.56 o 0 8 2 29.33 36.83 2.48 o 1 8 2 117.58 106.57 4.84 o 2 8 2 414.97 414.20 18.74 o 3 8 2 415.61 437.25 4.77 o 4 8 2 1132.49 1082.30 20.94 o 5 8 2 196.78 176.76 4.08 o 6 8 2 156.84 172.01 3.82 o -6 9 2 16.98 14.54 2.11 o -5 9 2 567.00 583.79 9.41 o -4 9 2 0.05 2.64 2.77 o -3 9 2 181.39 193.22 3.45 o -2 9 2 93.34 89.69 2.88 o -1 9 2 460.95 446.98 6.08 o 0 9 2 3.35 3.93 3.69 o 1 9 2 1466.33 1479.67 8.93 o 2 9 2 69.16 62.05 3.73 o 3 9 2 10.02 10.77 4.42 o 4 9 2 42.28 36.35 4.22 o 5 9 2 162.69 159.96 6.12 o -5 10 2 19.39 22.39 2.33 o -4 10 2 365.36 362.37 12.38 o -3 10 2 8.61 8.38 3.03 o -2 10 2 354.73 367.02 4.41 o -1 10 2 13.22 15.13 3.44 o 0 10 2 560.63 558.35 11.05 o 1 10 2 8.39 13.70 3.03 o 2 10 2 296.16 281.30 6.05 o 3 10 2 22.81 28.27 3.59 o 4 10 2 348.06 330.77 14.17 o -2 11 2 0.06 -1.78 3.19 o -1 11 2 114.73 113.97 10.10 o 0 11 2 11.65 12.95 3.49 o 1 11 2 303.88 277.64 5.03 o -9 0 3 775.01 756.36 17.61 o -7 0 3 627.98 654.52 6.32 o -5 0 3 329.90 294.54 4.34 o -3 0 3 165.59 203.83 8.87 o -1 0 3 1710.29 1646.54 13.15 o 1 0 3 8434.24 8376.84 62.55 o 3 0 3 4334.60 4292.99 16.07 o 5 0 3 1858.09 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