#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/18/2211816.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_2211816_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Narasegowda, R. S.' 'Yathirajan, H. S.' 'Anilkumar, H. G.' 'Mohan, B. M.' _publ_section_title ; N-[4-Cyano-3-(trifluoromethyl)phenyl]-2-methyloxirane-2-carboxamide: a bicalutamide intermediate ; _journal_coeditor_code GK2038 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o33 _journal_page_last o35 _journal_volume 63 _journal_year 2007 _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 102.944 _cell_angle_gamma 90.000 _cell_length_a 10.2636 _cell_length_b 11.5179 _cell_length_c 10.4182 _exptl_crystal_F_000 552.00 _reflns_d_resolution_high 0.8104 _[local]_cod_data_source_file gk2038Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hsy56am in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 97.93 _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 4077.34 3749.00 47.47 o 4 0 0 321.14 289.83 2.76 o 6 0 0 13.35 10.40 0.36 o 8 0 0 18.90 20.07 0.56 o 10 0 0 10.51 11.87 0.69 o 12 0 0 0.00 -0.30 0.77 o 1 1 0 1228.10 1163.84 8.89 o 2 1 0 8236.62 7402.00 53.66 o 3 1 0 550.90 560.34 3.88 o 4 1 0 788.78 835.80 5.74 o 5 1 0 235.62 241.68 1.91 o 6 1 0 29.01 22.58 0.38 o 7 1 0 91.24 92.19 0.83 o 8 1 0 5.35 6.78 0.29 o 9 1 0 76.09 74.86 1.07 o 10 1 0 3.98 4.22 0.34 o 11 1 0 0.03 -0.06 0.51 o 12 1 0 7.21 8.80 1.83 o 0 2 0 665.94 753.23 10.18 o 1 2 0 481.74 516.24 3.59 o 2 2 0 91.35 99.53 0.84 o 3 2 0 57.88 66.95 0.56 o 4 2 0 3.11 2.60 0.15 o 5 2 0 354.02 360.31 2.58 o 6 2 0 23.73 22.52 0.36 o 7 2 0 218.77 208.44 1.78 o 8 2 0 24.76 26.74 0.49 o 9 2 0 1.91 2.55 0.25 o 10 2 0 5.05 4.95 0.33 o 11 2 0 10.75 9.77 0.75 o 12 2 0 1.14 0.44 0.59 o 1 3 0 279.87 286.18 2.04 o 2 3 0 1650.80 1536.35 11.51 o 3 3 0 84.01 79.35 0.72 o 4 3 0 12.28 14.44 0.35 o 5 3 0 22.87 28.53 0.35 o 6 3 0 6.05 4.87 0.18 o 7 3 0 54.84 53.51 0.67 o 8 3 0 138.05 134.44 1.34 o 9 3 0 33.70 31.89 0.57 o 10 3 0 16.74 18.07 0.55 o 11 3 0 0.95 0.97 0.47 o 12 3 0 1.46 1.19 0.62 o 0 4 0 3750.37 3657.64 48.29 o 1 4 0 196.78 175.62 3.04 o 2 4 0 717.18 733.55 6.03 o 3 4 0 44.14 50.15 0.71 o 4 4 0 1019.54 1051.85 7.84 o 5 4 0 0.27 0.78 0.17 o 6 4 0 99.76 100.99 0.99 o 7 4 0 267.83 259.77 2.19 o 8 4 0 0.02 -0.12 0.20 o 9 4 0 3.31 2.81 0.27 o 10 4 0 0.18 -0.12 0.31 o 11 4 0 2.03 0.89 0.46 o 1 5 0 5166.55 5374.45 40.21 o 2 5 0 40.87 57.00 0.82 o 3 5 0 87.40 85.79 1.30 o 4 5 0 545.94 573.13 4.38 o 5 5 0 124.26 125.59 1.15 o 6 5 0 0.87 0.85 0.19 o 7 5 0 19.75 21.44 0.47 o 8 5 0 5.93 6.35 0.31 o 9 5 0 18.64 17.67 0.49 o 10 5 0 16.41 20.86 0.54 o 11 5 0 10.92 14.81 0.81 o 0 6 0 34.82 44.21 0.56 o 1 6 0 4.24 1.69 0.25 o 2 6 0 266.74 313.71 2.52 o 3 6 0 2.28 4.68 0.30 o 4 6 0 1.84 2.51 0.28 o 5 6 0 59.11 62.62 0.79 o 6 6 0 2.14 2.84 0.26 o 7 6 0 27.15 27.25 0.51 o 8 6 0 16.40 17.36 0.46 o 9 6 0 10.72 10.78 0.41 o 10 6 0 20.63 24.51 0.59 o 11 6 0 0.71 1.31 0.62 o 1 7 0 38.23 28.23 0.77 o 2 7 0 78.49 81.33 1.50 o 3 7 0 7.81 10.40 0.34 o 4 7 0 227.55 223.58 1.92 o 5 7 0 156.17 152.76 1.53 o 6 7 0 5.18 6.69 0.31 o 7 7 0 0.58 0.24 0.29 o 8 7 0 0.15 -0.25 0.25 o 9 7 0 14.97 14.80 0.54 o 10 7 0 0.62 0.89 0.32 o 0 8 0 7.82 5.30 0.60 o 1 8 0 9.04 9.18 0.65 o 2 8 0 8.04 9.57 0.36 o 3 8 0 122.99 124.29 1.34 o 4 8 0 36.79 34.90 0.63 o 5 8 0 60.46 57.95 0.94 o 6 8 0 0.02 -0.24 0.39 o 7 8 0 181.59 192.48 2.21 o 8 8 0 0.01 -0.05 0.33 o 9 8 0 0.24 -0.15 0.35 o 10 8 0 14.66 16.67 1.00 o 1 9 0 20.56 24.35 0.65 o 2 9 0 158.91 153.61 1.85 o 3 9 0 17.93 21.45 1.09 o 4 9 0 0.01 0.81 0.26 o 5 9 0 382.55 375.44 3.48 o 6 9 0 197.55 197.65 2.07 o 7 9 0 1.14 0.53 0.41 o 8 9 0 0.03 -0.09 0.34 o 9 9 0 0.19 -0.17 0.54 o 0 10 0 21.41 18.07 0.86 o 1 10 0 1.64 2.63 0.78 o 2 10 0 11.79 10.08 0.61 o 3 10 0 139.06 137.34 2.98 o 4 10 0 43.71 44.50 1.02 o 5 10 0 18.97 22.44 0.71 o 6 10 0 0.41 0.02 0.33 o 7 10 0 38.69 38.91 1.20 o 8 10 0 0.11 0.27 0.44 o 1 11 0 116.07 103.01 1.72 o 2 11 0 3.79 3.98 0.39 o 3 11 0 88.21 79.92 1.70 o 4 11 0 11.61 8.62 0.49 o 5 11 0 10.49 7.62 0.63 o 6 11 0 28.70 31.71 0.85 o 7 11 0 0.45 -0.28 0.43 o 0 12 0 90.27 79.85 1.85 o 1 12 0 0.12 0.30 0.39 o 2 12 0 1.14 0.82 0.34 o 3 12 0 11.82 14.18 0.63 o 4 12 0 0.56 1.05 0.35 o 5 12 0 0.50 0.09 0.34 o 6 12 0 26.46 30.88 1.02 o 1 13 0 2.00 1.38 0.36 o 2 13 0 4.54 5.47 0.46 o 3 13 0 14.23 18.65 0.72 o 4 13 0 9.81 12.42 0.73 o 0 14 0 4.44 9.23 1.15 o 1 14 0 52.47 61.93 2.64 o 2 14 0 1.97 2.12 0.43 o -11 0 1 16.77 17.14 1.40 o -9 0 1 161.74 164.59 2.59 o -7 0 1 19.04 19.18 0.48 o -5 0 1 74.67 66.40 1.39 o -1 0 1 42.57 32.06 1.15 o 3 0 1 1861.20 1711.83 17.99 o 5 0 1 53.40 46.10 0.71 o 7 0 1 305.99 308.95 4.22 o 9 0 1 8.20 7.26 0.57 o 11 0 1 11.89 11.57 1.45 o -12 1 1 2.45 2.57 0.63 o -11 1 1 22.01 21.28 1.01 o -10 1 1 11.91 12.51 0.70 o -9 1 1 2.47 1.93 0.22 o -8 1 1 5.90 5.04 0.23 o -7 1 1 11.68 9.40 0.30 o -6 1 1 12.67 11.74 0.41 o -5 1 1 1185.65 1119.54 7.74 o -4 1 1 4063.41 3962.38 24.31 o -3 1 1 2258.13 2132.26 12.34 o -2 1 1 749.37 757.29 5.38 o -1 1 1 1222.66 1203.05 21.73 o 0 1 1 633.56 632.80 5.32 o 1 1 1 2943.54 2771.49 23.73 o 2 1 1 104.50 101.52 1.05 o 3 1 1 181.73 178.71 1.56 o 4 1 1 92.25 89.28 2.10 o 5 1 1 50.62 55.76 0.54 o 6 1 1 3.00 1.95 0.31 o 7 1 1 84.20 79.65 0.92 o 8 1 1 3.28 2.62 0.25 o 9 1 1 85.71 86.60 1.20 o 10 1 1 2.40 1.70 0.31 o 11 1 1 0.08 0.08 0.28 o 12 1 1 0.22 -0.19 0.57 o -12 2 1 21.02 20.60 1.08 o -11 2 1 0.08 -0.22 0.42 o -10 2 1 0.00 -0.03 0.39 o -9 2 1 8.20 7.81 0.33 o -8 2 1 23.62 22.67 0.45 o -7 2 1 0.41 1.39 0.19 o -6 2 1 177.27 193.61 1.48 o -5 2 1 203.76 204.76 1.53 o -4 2 1 29.73 34.57 0.40 o -3 2 1 420.15 484.17 3.13 o -2 2 1 5863.08 5475.35 46.58 o -1 2 1 44.25 55.06 0.90 o 0 2 1 4483.88 4204.40 31.83 o 1 2 1 2628.51 2475.99 16.21 o 2 2 1 345.87 381.76 2.89 o 3 2 1 6.53 3.78 0.61 o 4 2 1 354.18 323.32 6.30 o 5 2 1 697.13 704.56 5.33 o 6 2 1 12.85 20.09 0.40 o 7 2 1 270.92 268.65 2.24 o 8 2 1 157.12 149.89 1.42 o 9 2 1 1.21 1.33 0.29 o 10 2 1 24.00 21.26 0.77 o 11 2 1 0.11 0.53 0.30 o -12 3 1 3.25 3.74 0.69 o -11 3 1 18.50 20.56 0.97 o -10 3 1 50.22 50.75 0.96 o -9 3 1 5.68 5.45 0.28 o -8 3 1 2.22 1.41 0.21 o -7 3 1 25.39 22.53 0.45 o -6 3 1 37.07 39.14 0.45 o -5 3 1 33.55 36.74 0.56 o -4 3 1 1.65 1.52 0.17 o -3 3 1 34.96 30.46 0.36 o -2 3 1 147.30 130.35 1.52 o -1 3 1 4892.11 4721.60 61.87 o 0 3 1 612.89 618.09 4.73 o 1 3 1 755.07 768.64 5.69 o 2 3 1 15.54 20.47 0.76 o 3 3 1 47.09 51.47 0.55 o 4 3 1 8.34 6.66 0.24 o 5 3 1 30.39 21.82 0.39 o 6 3 1 0.81 0.39 0.17 o 7 3 1 4.38 5.11 0.26 o 8 3 1 77.98 73.90 0.87 o 9 3 1 86.85 97.88 1.09 o 10 3 1 14.83 14.81 0.57 o 11 3 1 7.24 7.15 0.45 o -12 4 1 0.40 0.07 0.47 o -11 4 1 0.03 0.17 0.43 o -10 4 1 13.94 11.49 0.47 o -9 4 1 45.59 41.46 0.65 o -8 4 1 4.88 5.34 0.28 o -7 4 1 86.58 85.83 0.90 o -6 4 1 5.40 6.75 0.23 o -5 4 1 0.28 0.39 0.12 o -4 4 1 70.89 75.01 0.66 o -3 4 1 0.33 0.30 0.13 o -2 4 1 607.93 637.81 6.89 o -1 4 1 242.22 235.40 2.73 o 0 4 1 1022.57 1032.45 9.66 o 1 4 1 2418.13 2463.96 17.26 o 2 4 1 136.47 141.74 1.62 o 3 4 1 1487.88 1524.78 11.29 o 4 4 1 1144.82 1174.69 8.74 o 5 4 1 4.44 7.23 0.28 o 6 4 1 0.30 0.01 0.17 o 7 4 1 24.96 24.08 0.48 o 8 4 1 0.01 0.16 0.22 o 9 4 1 7.47 9.20 0.37 o 10 4 1 19.37 19.27 0.58 o 11 4 1 0.27 0.09 0.30 o -11 5 1 4.66 4.17 0.57 o -10 5 1 3.09 3.25 0.33 o -9 5 1 15.00 15.13 0.45 o -8 5 1 103.96 106.38 1.11 o -7 5 1 240.51 244.51 2.08 o -6 5 1 0.00 -0.01 0.14 o -5 5 1 3.56 2.21 0.17 o -4 5 1 280.71 274.68 2.19 o -3 5 1 10.86 11.53 0.28 o -2 5 1 381.96 420.06 5.74 o -1 5 1 1682.08 1788.00 19.58 o 0 5 1 881.26 869.10 15.95 o 1 5 1 835.77 899.79 6.27 o 2 5 1 2893.01 2880.95 20.16 o 3 5 1 248.16 268.52 2.15 o 4 5 1 24.74 18.83 0.37 o 5 5 1 364.98 372.60 2.97 o 6 5 1 3.47 4.74 0.25 o 7 5 1 0.07 0.11 0.20 o 8 5 1 124.86 130.46 1.31 o 9 5 1 0.11 0.00 0.24 o 10 5 1 2.38 2.87 0.34 o 11 5 1 1.66 1.21 0.42 o -11 6 1 0.44 0.11 0.44 o -10 6 1 2.72 2.91 0.37 o -9 6 1 1.90 2.93 0.28 o -8 6 1 18.11 20.25 0.48 o -7 6 1 140.70 139.47 1.46 o -6 6 1 75.27 69.05 0.86 o -5 6 1 643.22 628.73 5.48 o -4 6 1 40.94 34.11 0.51 o -3 6 1 299.48 298.49 2.36 o -2 6 1 24.99 25.45 0.83 o -1 6 1 666.90 746.87 8.28 o 0 6 1 9.56 12.71 0.78 o 1 6 1 1194.19 1217.88 8.47 o 2 6 1 15.91 10.92 0.27 o 3 6 1 54.05 63.74 0.70 o 4 6 1 177.67 173.33 1.52 o 5 6 1 6.03 4.79 0.25 o 6 6 1 39.81 41.58 0.60 o 7 6 1 0.30 0.54 0.22 o 8 6 1 1.42 1.72 0.26 o 9 6 1 12.73 14.89 0.49 o 10 6 1 25.22 27.47 0.68 o -10 7 1 0.52 0.21 0.45 o -9 7 1 0.46 0.74 0.33 o -8 7 1 3.82 3.35 0.36 o -7 7 1 2.41 2.01 0.31 o -6 7 1 12.24 11.46 0.47 o -5 7 1 30.20 30.04 0.64 o -4 7 1 162.09 153.11 1.71 o -3 7 1 89.84 91.41 0.99 o -2 7 1 10.43 11.70 0.34 o -1 7 1 756.30 812.82 9.05 o 0 7 1 0.60 0.07 0.21 o 1 7 1 762.80 741.97 6.27 o 2 7 1 20.66 18.62 0.37 o 3 7 1 233.62 235.43 2.69 o 4 7 1 140.40 138.24 1.30 o 5 7 1 31.95 33.38 0.59 o 6 7 1 164.31 169.98 1.57 o 7 7 1 12.52 16.53 0.46 o 8 7 1 96.65 103.92 1.28 o 9 7 1 0.75 0.74 0.34 o 10 7 1 1.99 0.66 0.40 o -10 8 1 49.77 55.65 1.28 o -9 8 1 17.46 16.42 0.65 o -8 8 1 3.44 3.56 0.38 o -7 8 1 28.78 28.51 0.70 o -6 8 1 50.64 49.63 0.88 o -5 8 1 0.12 0.09 0.25 o -4 8 1 70.42 58.02 0.82 o -3 8 1 121.50 123.60 1.19 o -2 8 1 9.95 9.88 0.34 o -1 8 1 4.99 4.85 0.38 o 0 8 1 350.57 330.63 3.39 o 1 8 1 76.76 73.37 0.88 o 2 8 1 89.68 87.31 0.97 o 3 8 1 0.15 0.05 0.21 o 4 8 1 143.03 140.05 1.67 o 5 8 1 21.13 20.30 0.56 o 6 8 1 21.57 23.09 0.98 o 7 8 1 83.65 83.86 1.24 o 8 8 1 55.70 63.93 1.27 o 9 8 1 3.54 2.58 0.40 o -9 9 1 40.97 41.15 0.93 o -8 9 1 85.32 83.57 1.29 o -7 9 1 2.57 2.26 0.35 o -6 9 1 42.84 41.70 1.48 o -5 9 1 146.09 142.95 1.58 o -4 9 1 37.87 36.85 0.68 o -3 9 1 3.41 4.86 0.40 o -2 9 1 29.61 29.16 0.61 o -1 9 1 22.53 22.88 0.72 o 0 9 1 68.26 63.46 1.02 o 1 9 1 18.21 22.56 0.57 o 2 9 1 748.03 726.90 6.25 o 3 9 1 457.27 457.65 4.66 o 4 9 1 177.91 182.40 2.23 o 5 9 1 10.86 12.62 1.04 o 6 9 1 51.63 53.34 0.88 o 7 9 1 6.67 6.58 0.46 o 8 9 1 4.50 5.29 0.47 o 9 9 1 16.69 19.55 0.77 o -8 10 1 25.87 28.24 0.73 o -7 10 1 2.70 3.07 0.36 o -6 10 1 27.82 28.17 0.77 o -5 10 1 133.46 132.24 1.76 o -4 10 1 53.29 50.96 2.17 o -3 10 1 33.40 28.28 0.73 o -2 10 1 84.41 67.89 3.20 o -1 10 1 92.16 93.05 1.56 o 0 10 1 216.45 183.19 3.22 o 1 10 1 27.27 26.98 0.63 o 2 10 1 257.22 272.39 2.65 o 3 10 1 2.22 0.59 0.30 o 4 10 1 202.70 201.92 2.52 o 5 10 1 0.18 -0.03 0.33 o 6 10 1 2.14 2.46 0.47 o 7 10 1 13.55 14.67 0.78 o 8 10 1 0.15 -0.16 0.45 o -7 11 1 26.86 27.34 0.83 o -6 11 1 0.02 -0.34 0.34 o -5 11 1 22.17 21.32 0.72 o -4 11 1 27.15 27.38 0.76 o -3 11 1 32.23 29.56 0.76 o -2 11 1 10.79 9.40 0.56 o -1 11 1 1.39 1.02 0.38 o 0 11 1 21.84 17.11 0.73 o 1 11 1 27.14 24.20 0.62 o 2 11 1 2.42 2.05 0.35 o 3 11 1 78.13 73.84 1.22 o 4 11 1 14.14 11.77 0.56 o 5 11 1 48.78 44.48 1.15 o 6 11 1 0.37 0.10 0.43 o 7 11 1 0.74 0.82 0.48 o -6 12 1 17.50 18.35 0.73 o -5 12 1 1.23 1.39 0.38 o -4 12 1 2.37 3.14 0.41 o -3 12 1 119.60 114.48 1.65 o -2 12 1 0.20 0.15 0.38 o -1 12 1 1.77 2.04 0.42 o 0 12 1 4.36 6.10 0.52 o 1 12 1 1.86 1.43 0.34 o 2 12 1 38.25 37.99 0.88 o 3 12 1 0.00 -0.20 0.31 o 4 12 1 14.83 14.13 0.75 o 5 12 1 3.37 5.19 0.55 o 6 12 1 0.04 0.19 0.47 o -5 13 1 0.73 1.28 0.42 o -4 13 1 2.86 3.32 0.44 o -3 13 1 18.21 18.59 0.73 o -2 13 1 5.28 5.54 0.45 o -1 13 1 11.94 14.00 0.74 o 0 13 1 0.16 0.85 0.34 o 1 13 1 1.67 1.82 0.42 o 2 13 1 0.01 -0.28 0.44 o 3 13 1 3.93 4.55 0.55 o 4 13 1 2.31 2.98 0.53 o -2 14 1 44.97 50.59 1.74 o -1 14 1 0.05 0.07 0.46 o 0 14 1 3.08 3.90 0.45 o 1 14 1 11.74 14.58 0.95 o -12 0 2 1.66 1.62 0.85 o -10 0 2 11.49 12.34 0.88 o -8 0 2 3.60 2.60 0.25 o -6 0 2 4574.78 4540.24 41.62 o -4 0 2 778.51 806.85 7.57 o 0 0 2 128.64 101.11 1.00 o 2 0 2 1085.06 1179.72 15.41 o 4 0 2 234.88 228.02 3.20 o 6 0 2 374.67 353.01 4.90 o 8 0 2 38.48 44.53 1.19 o 10 0 2 0.73 0.21 0.39 o -12 1 2 0.00 0.23 0.54 o -11 1 2 2.48 2.56 0.49 o -10 1 2 0.20 -0.06 0.40 o -9 1 2 21.90 23.51 0.64 o -8 1 2 332.77 334.44 2.35 o -7 1 2 241.00 244.95 1.76 o -6 1 2 1283.85 1252.52 8.04 o -5 1 2 51.75 53.69 0.78 o -4 1 2 267.57 302.09 4.16 o -3 1 2 3257.77 3100.69 29.90 o -2 1 2 9591.02 8707.65 100.09 o -1 1 2 28.58 25.67 0.32 o 0 1 2 3049.68 2804.16 21.60 o 1 1 2 2.11 4.32 0.36 o 2 1 2 582.20 577.62 4.70 o 3 1 2 0.30 1.14 0.17 o 4 1 2 44.02 50.64 0.71 o 5 1 2 195.27 202.09 2.17 o 6 1 2 0.01 0.20 0.18 o 7 1 2 13.42 12.42 0.48 o 8 1 2 1.63 2.10 0.28 o 9 1 2 6.02 6.16 0.40 o 10 1 2 0.28 0.23 0.29 o 11 1 2 1.55 1.48 0.33 o -12 2 2 1.70 1.22 0.48 o -11 2 2 8.30 9.02 0.62 o -10 2 2 1.13 0.81 0.34 o -9 2 2 0.24 0.57 0.22 o -8 2 2 20.61 21.19 0.38 o -7 2 2 104.32 120.95 1.10 o -6 2 2 58.18 68.15 0.61 o -5 2 2 19.16 20.48 0.37 o -4 2 2 796.11 806.04 5.50 o -3 2 2 9.13 8.83 0.44 o -2 2 2 2.04 1.45 0.18 o -1 2 2 861.06 852.91 7.83 o 0 2 2 119.07 130.50 1.45 o 1 2 2 7722.84 7209.54 57.25 o 2 2 2 467.74 485.54 3.67 o 3 2 2 590.23 527.38 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