#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/70/2207040.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_2207040_Fobs loop_ _publ_author_name 'Chopra, Deepak' 'Mohan, T. P.' 'Sreedhar, K. S.' 'Guru Row, T. N.' _publ_section_title ; 4-Fluoro-3-phenoxybenzoic acid ; _journal_coeditor_code OB6585 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3228 _journal_page_last o3229 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 113.821 _cell_angle_gamma 90.000 _cell_length_a 16.6585 _cell_length_b 5.1494 _cell_length_c 13.9160 _exptl_crystal_F_000 480.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ob6585Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' fpa2 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 137.12 _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 2 0 0 1041.68 955.38 14.67 o 3 0 0 627.31 637.78 6.05 o 4 0 0 705.75 676.58 6.51 o 5 0 0 68.87 68.45 1.23 o 6 0 0 1138.27 1097.38 10.42 o 7 0 0 14.98 14.55 0.65 o 8 0 0 3.82 4.20 0.49 o 9 0 0 1308.97 1441.83 13.88 o 10 0 0 113.59 112.51 2.19 o 11 0 0 49.33 46.70 3.18 o 12 0 0 120.90 113.49 4.32 o 13 0 0 6.10 7.47 1.00 o 14 0 0 5.96 3.82 0.94 o 15 0 0 12.18 11.60 1.34 o 16 0 0 25.51 34.94 2.16 o 17 0 0 0.32 2.15 1.04 o 18 0 0 0.18 1.75 1.03 o 1 1 0 4777.91 4981.02 45.07 o 2 1 0 3009.20 3137.36 19.62 o 3 1 0 0.02 0.00 0.22 o 4 1 0 5921.25 5902.86 36.38 o 5 1 0 773.48 780.76 5.16 o 6 1 0 5.48 3.46 0.27 o 7 1 0 171.11 177.41 1.83 o 8 1 0 4.15 3.47 0.35 o 9 1 0 0.06 0.73 0.46 o 10 1 0 313.76 319.75 3.60 o 11 1 0 2.68 1.77 0.44 o 12 1 0 0.22 0.43 0.45 o 13 1 0 42.71 39.15 1.42 o 14 1 0 6.76 7.04 0.81 o 15 1 0 0.11 0.23 0.64 o 16 1 0 1.14 0.88 0.67 o 17 1 0 1.96 2.82 0.74 o 0 2 0 0.43 0.91 0.44 o 1 2 0 716.25 706.13 5.63 o 2 2 0 2249.03 2369.06 15.54 o 3 2 0 296.65 285.07 2.78 o 4 2 0 7.68 6.53 0.44 o 5 2 0 461.74 483.90 4.07 o 6 2 0 158.92 143.70 1.78 o 7 2 0 4.67 5.30 0.40 o 8 2 0 8.17 10.92 0.69 o 9 2 0 0.58 2.96 0.53 o 10 2 0 13.64 11.39 0.91 o 11 2 0 0.08 0.00 0.75 o 12 2 0 60.33 57.78 1.57 o 13 2 0 72.89 66.86 1.97 o 14 2 0 92.60 82.69 1.97 o 15 2 0 4.44 6.23 0.89 o 16 2 0 0.67 2.47 0.73 o 17 2 0 1.49 3.14 0.95 o 1 3 0 128.36 133.80 2.06 o 2 3 0 33.62 38.24 1.08 o 3 3 0 350.55 339.90 3.59 o 4 3 0 211.20 212.23 2.65 o 5 3 0 45.71 44.21 1.11 o 6 3 0 45.50 43.97 1.11 o 7 3 0 162.43 146.83 2.41 o 8 3 0 233.25 189.81 2.86 o 9 3 0 544.00 501.43 6.71 o 10 3 0 85.02 85.17 2.39 o 11 3 0 11.89 14.92 0.93 o 12 3 0 4.47 7.10 0.72 o 13 3 0 1.59 2.15 0.63 o 14 3 0 1.31 2.71 0.98 o 15 3 0 0.78 4.57 0.77 o 0 4 0 12.85 17.18 1.26 o 1 4 0 43.51 40.68 1.27 o 2 4 0 34.85 26.93 1.05 o 3 4 0 1.85 4.87 0.57 o 4 4 0 105.35 92.73 1.91 o 5 4 0 288.77 287.33 4.03 o 6 4 0 91.11 79.78 1.99 o 7 4 0 19.23 19.81 1.05 o 8 4 0 16.78 20.05 1.03 o 9 4 0 18.02 14.06 1.08 o 10 4 0 1.07 4.57 0.76 o 11 4 0 3.24 3.56 0.91 o 12 4 0 0.25 2.04 0.88 o 13 4 0 2.26 4.21 0.95 o 1 5 0 16.64 16.02 1.33 o 2 5 0 2.77 5.00 0.99 o 3 5 0 0.90 4.33 0.95 o 4 5 0 0.00 0.19 0.82 o 5 5 0 5.15 4.83 1.13 o 6 5 0 12.75 14.36 1.47 o 7 5 0 0.03 3.19 1.39 o 8 5 0 22.28 21.92 2.57 o 9 5 0 0.65 4.68 1.30 o 10 5 0 2.36 3.98 1.14 o 0 6 0 0.05 0.00 1.60 o 1 6 0 0.17 0.93 1.78 o 2 6 0 0.22 4.63 4.29 o 3 6 0 2.87 5.84 1.59 o -18 1 1 1.41 3.26 0.78 o -17 1 1 18.10 18.13 1.18 o -16 1 1 9.53 11.47 1.26 o -15 1 1 0.18 0.02 0.90 o -14 1 1 11.67 9.47 0.88 o -13 1 1 78.49 83.51 2.00 o -12 1 1 14.02 16.12 0.80 o -11 1 1 3.07 5.66 0.55 o -10 1 1 10.33 8.09 0.57 o -9 1 1 13.39 14.96 0.66 o -8 1 1 208.50 205.78 2.62 o -7 1 1 601.52 600.08 5.00 o -6 1 1 215.33 194.54 2.14 o -5 1 1 1911.32 2015.03 14.00 o -4 1 1 18801.62 17323.30 180.10 o -3 1 1 2308.55 2449.96 16.69 o -2 1 1 2180.76 2131.04 12.50 o -1 1 1 67.87 52.16 0.71 o 0 1 1 504.49 534.95 3.87 o 1 1 1 1286.96 1330.28 8.71 o 2 1 1 250.43 256.46 2.13 o 3 1 1 52.38 68.80 0.89 o 4 1 1 1.22 1.50 0.28 o 5 1 1 1377.12 1451.62 9.60 o 6 1 1 56.46 60.48 0.95 o 7 1 1 12.48 13.14 0.49 o 8 1 1 180.49 159.97 1.96 o 9 1 1 125.20 121.05 1.87 o 10 1 1 23.18 26.20 0.91 o 11 1 1 21.54 21.10 0.85 o 12 1 1 23.90 26.07 1.00 o 13 1 1 5.12 4.43 0.74 o 14 1 1 6.16 6.44 0.79 o 15 1 1 0.34 0.84 0.64 o 16 1 1 0.41 2.48 0.73 o 17 1 1 0.04 2.25 0.73 o -17 2 1 9.97 11.44 1.05 o -16 2 1 1.25 2.65 0.75 o -15 2 1 3.58 3.54 0.81 o -14 2 1 0.33 1.01 0.87 o -13 2 1 114.28 97.22 2.07 o -12 2 1 335.18 328.89 3.98 o -11 2 1 11.73 11.75 0.80 o -10 2 1 134.55 141.93 2.25 o -9 2 1 110.70 107.59 1.88 o -8 2 1 432.27 383.64 3.98 o -7 2 1 254.14 241.29 2.47 o -6 2 1 259.51 255.55 2.57 o -5 2 1 82.51 90.53 1.35 o -4 2 1 58.09 69.00 1.18 o -3 2 1 1461.01 1594.30 10.05 o -2 2 1 24.45 19.44 0.65 o -1 2 1 187.94 195.65 2.17 o 0 2 1 33.77 31.89 0.80 o 1 2 1 123.08 144.44 1.79 o 2 2 1 539.26 569.94 4.58 o 3 2 1 488.11 500.45 4.15 o 4 2 1 151.45 159.39 1.87 o 5 2 1 190.62 189.07 2.10 o 6 2 1 34.60 39.44 0.88 o 7 2 1 39.29 38.51 0.88 o 8 2 1 7.34 8.55 0.61 o 9 2 1 0.28 1.78 0.45 o 10 2 1 16.05 15.17 0.79 o 11 2 1 0.04 0.39 0.52 o 12 2 1 1.31 0.26 0.52 o 13 2 1 37.81 37.08 1.31 o 14 2 1 3.48 5.50 0.80 o 15 2 1 0.22 1.94 0.83 o 16 2 1 0.04 2.03 0.91 o -16 3 1 3.95 6.46 1.05 o -15 3 1 0.61 2.85 0.74 o -14 3 1 6.52 7.50 0.77 o -13 3 1 0.88 3.03 0.62 o -12 3 1 0.46 2.68 0.66 o -11 3 1 50.19 51.20 1.62 o -10 3 1 1.35 3.34 0.65 o -9 3 1 522.53 497.66 6.28 o -8 3 1 126.10 100.14 2.01 o -7 3 1 19.47 21.53 0.94 o -6 3 1 10.76 13.06 0.65 o -5 3 1 43.83 39.29 1.06 o -4 3 1 0.08 0.00 0.35 o -3 3 1 68.47 75.97 1.50 o -2 3 1 119.24 116.56 1.89 o -1 3 1 1.72 1.71 0.45 o 0 3 1 567.29 578.29 5.18 o 1 3 1 666.74 686.18 5.87 o 2 3 1 0.68 0.00 0.47 o 3 3 1 43.00 41.22 1.09 o 4 3 1 30.28 37.49 1.02 o 5 3 1 15.27 13.74 0.65 o 6 3 1 9.83 13.42 0.75 o 7 3 1 0.18 2.52 0.54 o 8 3 1 242.02 220.65 3.12 o 9 3 1 254.46 251.78 3.45 o 10 3 1 35.75 35.09 1.50 o 11 3 1 23.46 20.67 1.20 o 12 3 1 5.57 3.97 0.73 o 13 3 1 0.00 2.24 1.09 o 14 3 1 1.03 3.35 0.73 o 15 3 1 5.64 7.51 1.56 o -14 4 1 8.77 11.85 1.10 o -13 4 1 1.07 3.33 0.78 o -12 4 1 5.39 5.81 0.88 o -11 4 1 28.10 28.15 1.79 o -10 4 1 3.26 3.41 0.67 o -9 4 1 2.93 4.26 0.60 o -8 4 1 3.14 5.09 0.71 o -7 4 1 35.47 29.04 1.23 o -6 4 1 1.08 3.30 0.61 o -5 4 1 0.19 2.35 0.82 o -4 4 1 47.00 42.75 1.29 o -3 4 1 35.27 32.50 1.13 o -2 4 1 4.53 5.81 0.62 o -1 4 1 32.56 33.92 1.16 o 0 4 1 85.53 77.41 1.76 o 1 4 1 60.44 53.99 1.45 o 2 4 1 59.81 56.72 1.48 o 3 4 1 24.27 21.60 0.97 o 4 4 1 2.67 3.88 0.60 o 5 4 1 142.34 131.24 2.57 o 6 4 1 196.08 198.74 4.48 o 7 4 1 2.47 3.48 0.91 o 8 4 1 25.76 26.58 1.75 o 9 4 1 40.46 33.70 1.94 o 10 4 1 16.93 14.68 1.34 o 11 4 1 20.35 19.57 1.56 o 12 4 1 1.54 3.69 0.97 o 13 4 1 5.27 7.49 1.16 o -10 5 1 6.88 8.53 1.27 o -9 5 1 0.91 2.03 1.09 o -8 5 1 0.55 2.04 1.03 o -7 5 1 0.17 3.30 1.19 o -6 5 1 1.63 4.63 0.77 o -5 5 1 29.24 24.36 1.26 o -4 5 1 2.42 3.20 0.71 o -3 5 1 2.57 5.12 0.68 o -2 5 1 0.26 3.03 0.96 o -1 5 1 25.55 30.56 1.47 o 0 5 1 1.67 2.08 1.15 o 1 5 1 4.71 10.03 1.18 o 2 5 1 6.39 9.14 1.93 o 3 5 1 0.66 4.55 1.09 o 4 5 1 21.29 19.70 1.74 o 5 5 1 0.03 1.60 1.05 o 6 5 1 2.80 3.05 1.12 o 7 5 1 0.59 3.78 1.10 o 8 5 1 6.47 9.37 1.27 o 9 5 1 0.07 1.32 1.75 o -3 6 1 0.68 1.05 1.40 o -2 6 1 7.78 7.53 1.98 o -1 6 1 2.24 5.57 1.12 o 0 6 1 0.96 1.97 0.99 o 1 6 1 0.00 0.36 0.98 o 2 6 1 4.95 9.85 4.11 o -18 0 2 3.89 3.02 1.21 o -17 0 2 2.79 2.54 1.06 o -16 0 2 5.29 5.31 1.51 o -15 0 2 0.03 0.54 0.87 o -14 0 2 3.39 3.15 0.89 o -13 0 2 55.00 57.40 2.25 o -12 0 2 75.96 66.57 2.33 o -11 0 2 228.05 213.02 4.18 o -10 0 2 0.97 2.72 0.51 o -9 0 2 790.40 710.10 7.50 o -8 0 2 0.07 2.27 0.88 o -7 0 2 15.94 18.91 0.71 o -6 0 2 771.49 681.45 7.50 o -5 0 2 1145.18 1255.54 11.56 o -4 0 2 9622.40 9115.01 79.52 o -3 0 2 4975.43 4863.16 42.48 o -2 0 2 1256.57 1467.75 13.21 o -1 0 2 1534.94 1762.71 25.84 o 0 0 2 2025.20 2190.61 19.79 o 1 0 2 17192.59 14813.28 299.02 o 2 0 2 19.36 20.34 0.59 o 3 0 2 22.20 20.60 0.65 o 4 0 2 19.01 19.88 0.72 o 5 0 2 958.05 1023.74 9.87 o 6 0 2 403.19 438.69 5.00 o 7 0 2 890.84 949.52 9.60 o 8 0 2 1.12 1.26 0.43 o 9 0 2 394.45 390.63 5.63 o 10 0 2 389.77 408.18 5.35 o 11 0 2 16.17 11.95 1.13 o 12 0 2 11.65 15.52 1.31 o 13 0 2 5.95 9.68 1.72 o 14 0 2 11.99 13.17 1.36 o 15 0 2 0.08 0.00 0.88 o 16 0 2 27.13 28.13 2.07 o 17 0 2 57.39 67.57 3.14 o -18 1 2 10.99 13.62 1.26 o -17 1 2 42.02 40.26 1.66 o -16 1 2 70.90 78.35 2.19 o -15 1 2 49.96 59.11 1.86 o -14 1 2 24.36 24.81 1.20 o -13 1 2 6.67 5.60 1.13 o -12 1 2 40.85 39.57 1.14 o -11 1 2 52.66 43.89 1.15 o -10 1 2 53.86 58.56 1.26 o -9 1 2 19.88 21.55 0.77 o -8 1 2 323.03 336.55 3.32 o -7 1 2 99.51 93.34 1.42 o -6 1 2 625.49 617.58 5.00 o -5 1 2 339.91 364.61 3.24 o -4 1 2 6369.42 6086.33 38.61 o -3 1 2 17955.38 15920.30 245.31 o -2 1 2 45.39 45.86 0.69 o -1 1 2 160.68 154.20 1.68 o 0 1 2 203.94 175.92 2.19 o 1 1 2 5.76 6.09 1.24 o 2 1 2 680.61 660.80 4.67 o 3 1 2 130.23 111.82 1.24 o 4 1 2 81.25 80.07 1.07 o 5 1 2 399.35 438.63 3.54 o 6 1 2 1019.39 1112.62 7.77 o 7 1 2 87.59 87.86 1.30 o 8 1 2 158.19 139.89 1.78 o 9 1 2 3.17 3.72 0.46 o 10 1 2 24.90 25.12 0.90 o 11 1 2 17.47 14.04 0.78 o 12 1 2 29.01 29.27 1.08 o 13 1 2 10.15 14.06 0.96 o 14 1 2 3.07 6.31 0.81 o 15 1 2 1.77 4.27 0.92 o 16 1 2 0.26 2.14 0.83 o -17 2 2 7.76 8.71 0.95 o -16 2 2 0.56 1.46 0.72 o -15 2 2 8.83 8.61 0.90 o -14 2 2 9.10 8.10 0.79 o -13 2 2 257.55 247.27 3.41 o -12 2 2 397.12 370.62 4.26 o -11 2 2 3.29 3.26 0.60 o -10 2 2 95.68 94.94 2.40 o -9 2 2 137.19 130.21 2.08 o -8 2 2 1226.31 1172.31 9.29 o -7 2 2 2149.35 2215.86 14.70 o -6 2 2 0.19 0.87 0.35 o -5 2 2 7.34 11.59 0.53 o -4 2 2 989.95 1077.60 7.76 o -3 2 2 833.55 950.07 6.99 o -2 2 2 575.81 586.27 4.73 o -1 2 2 499.08 496.89 4.16 o 0 2 2 400.19 405.49 3.56 o 1 2 2 43.41 52.93 0.99 o 2 2 2 0.79 1.05 0.32 o 3 2 2 33.99 30.37 0.74 o 4 2 2 17.98 19.32 0.76 o 5 2 2 6.06 3.54 0.53 o 6 2 2 266.52 247.62 2.56 o 7 2 2 18.26 12.84 0.57 o 8 2 2 18.68 20.84 0.83 o 9 2 2 0.01 0.94 0.46 o 10 2 2 14.86 12.44 0.75 o 11 2 2 0.94 0.21 0.49 o 12 2 2 17.51 21.18 1.14 o 13 2 2 0.10 1.57 0.75 o 14 2 2 0.92 1.11 0.77 o 15 2 2 1.61 4.24 0.89 o 16 2 2 1.77 3.13 0.86 o -16 3 2 1.11 2.55 0.78 o -15 3 2 0.11 1.87 0.60 o -14 3 2 1.81 3.73 0.68 o -13 3 2 5.12 6.32 0.76 o -12 3 2 74.91 60.08 1.70 o -11 3 2 57.06 51.43 1.57 o -10 3 2 13.69 13.05 0.88 o -9 3 2 90.64 80.44 1.89 o -8 3 2 1.23 2.02 0.55 o -7 3 2 12.36 15.08 0.83 o -6 3 2 59.65 59.71 1.32 o -5 3 2 21.42 22.86 0.85 o -4 3 2 4.67 0.60 0.61 o -3 3 2 6.03 9.55 0.85 o -2 3 2 887.84 950.75 7.57 o -1 3 2 65.54 59.56 1.35 o 0 3 2 420.83 418.45 4.14 o 1 3 2 46.39 42.18 1.11 o 2 3 2 5.56 8.15 0.72 o 3 3 2 10.92 8.44 0.54 o 4 3 2 69.54 67.93 1.35 o 5 3 2 135.57 121.57 2.20 o 6 3 2 3.47 2.49 0.59 o 7 3 2 161.22 151.02 2.84 o 8 3 2 0.64 0.00 0.92 o 9 3 2 33.81 29.45 1.38 o 10 3 2 66.73 66.01 1.99 o 11 3 2 9.97 9.57 1.13 o 12 3 2 1.27 2.29 0.78 o 13 3 2 8.62 10.90 1.19 o 14 3 2 9.38 13.10 1.31 o -14 4 2 32.52 29.81 1.61 o -13 4 2 0.34 1.81 0.69 o -12 4 2 4.27 6.14 0.75 o -11 4 2 16.90 17.22 1.04 o -10 4 2 22.08 18.47 1.06 o -9 4 2 2.59 4.67 0.90 o -8 4 2 0.36 1.23 0.60 o -7 4 2 0.06 0.85 0.60 o -6 4 2 56.02 53.45 1.65 o -5 4 2 15.30 17.08 0.99 o -4 4 2 25.34 22.28 1.24 o -3 4 2 21.17 20.64 0.96 o -2 4 2 161.85 141.23 3.04 o -1 4 2 2.72 2.64 0.58 o 0 4 2 18.38 23.26 0.99 o 1 4 2 4.05 2.96 0.61 o 2 4 2 14.06 14.90 0.94 o 3 4 2 59.88 68.33 2.16 o 4 4 2 12.58 11.62 1.07 o 5 4 2 263.30 247.89 5.38 o 6 4 2 155.74 147.61 4.07 o 7 4 2 0.05 3.27 1.00 o 8 4 2 6.52 4.43 0.96 o 9 4 2 2.99 1.00 1.52 o 10 4 2 0.00 2.11 0.87 o 11 4 2 2.63 4.09 0.99 o 12 4 2 0.22 1.77 0.90 o -11 5 2 4.18 8.43 1.25 o -10 5 2 3.31 5.37 0.90 o -9 5 2 7.80 8.17 1.11 o -8 5 2 11.11 11.18 1.06 o -7 5 2 0.68 2.97 0.78 o -6 5 2 0.99 2.95 1.07 o -5 5 2 1.06 2.75 0.83 o -4 5 2 43.22 41.12 1.82 o -3 5 2 2.62 2.23 0.68 o -2 5 2 3.15 3.41 0.92 o -1 5 2 0.02 1.00 0.79 o 0 5 2 16.29 17.97 1.34 o 1 5 2 5.10 6.19 1.08 o 2 5 2 163.45 173.23 3.92 o 3 5 2 13.57 13.85 1.53 o 4 5 2 26.36 29.34 1.99 o 5 5 2 8.24 11.07 1.40 o 6 5 2 3.26 6.04 1.71 o 7 5 2 3.07 7.33 1.25 o 8 5 2 0.28 3.63 1.10 o 9 5 2 0.01 4.32 1.12 o -3 6 2 3.33 3.76 2.03 o -2 6 2 0.81 2.75 1.74 o -1 6 2 8.37 13.41 2.82 o 0 6 2 1.06 2.29 1.02 o 1 6 2 0.14 3.38 1.26 o -19 1 3 4.45 6.66 0.92 o -18 1 3 0.23 0.83 0.77 o -17 1 3 12.31 13.04 1.06 o -16 1 3 143.45 137.83 2.91 o -15 1 3 29.63 33.28 1.43 o -14 1 3 23.73 26.74 1.22 o -13 1 3 0.01 1.56 0.57 o -12 1 3 2.05 3.34 0.52 o -11 1 3 97.31 96.14 1.69 o -10 1 3 19.93 21.98 0.80 o -9 1 3 221.88 223.82 2.61 o -8 1 3 89.57 80.24 1.37 o -7 1 3 1109.70 1141.67 8.96 o -6 1 3 1365.23 1450.31 9.65 o -5 1 3 190.25 176.58 1.74 o -4 1 3 25.97 24.52 0.57 o -3 1 3 5353.69 5408.16 33.45 o -2 1 3 78.81 89.78 1.01 o -1 1 3 114.56 115.30 1.76 o 0 1 3 351.01 376.09 3.97 o 1 1 3 50.51 51.95 0.84 o 2 1 3 208.60 201.63 1.83 o 3 1 3 539.61 582.12 4.35 o 4 1 3 759.28 810.07 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