#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2213172.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_2213172_Fobs loop_ _publ_author_name 'Gayathri, D.' 'Velmurugan, D.' 'Ravikumar, K.' 'Saravanakumar, D.' 'Kandaswamy, M.' _publ_section_title ; 4-Nitro-2-[(phenylhydrazono)methyl]phenol ; _journal_coeditor_code BT2326 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2224 _journal_page_last o2225 _journal_volume 63 _journal_year 2007 _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 113.068 _cell_angle_gamma 90.000 _cell_length_a 12.8167 _cell_length_b 8.2176 _cell_length_c 12.5848 _exptl_crystal_F_000 536.00 _reflns_d_resolution_high 0.7563 _[local]_cod_data_source_file bt2326Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MT53 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 174.51 _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 1 0 0 1602.14 1442.85 50.05 o 2 0 0 627.05 638.17 6.86 o 3 0 0 222.91 201.08 2.20 o 4 0 0 1933.38 1927.62 20.43 o 5 0 0 19.02 28.10 0.45 o 6 0 0 38.35 46.09 0.70 o 7 0 0 114.94 130.72 1.64 o 8 0 0 148.80 139.63 1.77 o 9 0 0 3.78 3.90 0.27 o 10 0 0 1.58 1.54 0.27 o 11 0 0 94.18 91.17 1.98 o 12 0 0 142.64 141.17 2.74 o 13 0 0 39.68 42.42 1.32 o 14 0 0 16.27 15.96 0.84 o 15 0 0 5.10 4.82 0.80 o 1 1 0 398.96 417.78 3.19 o 2 1 0 184.45 178.00 1.39 o 3 1 0 2071.94 2216.14 16.58 o 4 1 0 613.24 642.24 4.89 o 5 1 0 130.41 140.82 1.17 o 6 1 0 12.32 19.53 0.30 o 7 1 0 92.74 113.58 1.41 o 8 1 0 17.92 17.02 0.30 o 9 1 0 2.17 2.24 0.19 o 10 1 0 11.79 11.56 0.31 o 11 1 0 195.94 203.56 2.13 o 12 1 0 27.49 28.93 0.77 o 13 1 0 8.89 9.20 0.45 o 14 1 0 11.17 11.65 0.84 o 15 1 0 0.03 -0.13 0.38 o 0 2 0 114.37 117.69 1.34 o 1 2 0 2080.60 2267.15 16.99 o 2 2 0 30455.46 24145.82 499.95 o 3 2 0 71.38 55.41 0.50 o 4 2 0 45.29 34.84 0.39 o 5 2 0 41.31 49.43 0.51 o 6 2 0 486.22 489.38 4.09 o 7 2 0 2.17 3.91 0.16 o 8 2 0 3.98 4.16 0.20 o 9 2 0 143.37 146.84 1.68 o 10 2 0 6.27 5.77 0.30 o 11 2 0 13.43 13.85 0.41 o 12 2 0 14.72 14.79 0.54 o 13 2 0 0.61 0.67 0.67 o 14 2 0 11.30 13.01 0.84 o 15 2 0 0.40 0.94 0.57 o 1 3 0 6.62 3.88 0.13 o 2 3 0 3.11 3.33 0.10 o 3 3 0 416.85 468.54 3.61 o 4 3 0 58.41 67.43 0.62 o 5 3 0 262.33 296.21 2.50 o 6 3 0 11.90 12.90 0.44 o 7 3 0 20.04 18.23 0.40 o 8 3 0 0.14 0.35 0.20 o 9 3 0 1092.31 1159.08 11.25 o 10 3 0 2.65 2.70 0.27 o 11 3 0 45.99 46.82 0.85 o 12 3 0 0.23 0.00 0.27 o 13 3 0 0.37 0.27 0.31 o 14 3 0 2.92 3.48 0.57 o 0 4 0 1.44 0.13 0.13 o 1 4 0 0.35 0.85 0.09 o 2 4 0 11.68 12.40 0.23 o 3 4 0 185.41 197.71 1.76 o 4 4 0 2966.65 3212.14 25.63 o 5 4 0 130.36 117.04 2.12 o 6 4 0 2.01 2.32 0.15 o 7 4 0 55.15 52.66 0.72 o 8 4 0 12.77 13.14 0.44 o 9 4 0 1.29 1.61 0.24 o 10 4 0 10.72 11.94 0.54 o 11 4 0 0.13 0.07 0.27 o 12 4 0 13.33 13.30 0.59 o 13 4 0 4.99 7.17 0.62 o 14 4 0 14.90 19.41 1.14 o 1 5 0 0.93 0.50 0.11 o 2 5 0 1.78 1.28 0.09 o 3 5 0 0.47 0.84 0.13 o 4 5 0 51.72 50.28 0.86 o 5 5 0 58.14 58.62 1.31 o 6 5 0 0.46 0.40 0.15 o 7 5 0 1067.74 1088.46 12.64 o 8 5 0 0.18 0.27 0.18 o 9 5 0 27.17 28.06 0.73 o 10 5 0 31.59 28.53 0.80 o 11 5 0 31.86 34.38 0.86 o 12 5 0 2.03 2.31 0.40 o 13 5 0 0.10 -0.18 0.46 o 0 6 0 36.25 38.77 0.94 o 1 6 0 19.43 17.79 0.34 o 2 6 0 5.24 4.47 0.20 o 3 6 0 1.03 2.14 0.24 o 4 6 0 23.48 21.45 0.44 o 5 6 0 80.31 78.92 1.02 o 6 6 0 0.04 0.91 0.44 o 7 6 0 41.40 37.82 0.67 o 8 6 0 17.36 18.93 0.63 o 9 6 0 1.92 2.92 0.35 o 10 6 0 3.18 3.23 0.35 o 11 6 0 1.09 1.93 0.35 o 12 6 0 9.11 11.05 0.59 o 1 7 0 7.73 8.01 0.30 o 2 7 0 12.64 11.47 0.38 o 3 7 0 26.88 27.84 0.56 o 4 7 0 0.33 0.13 0.22 o 5 7 0 352.95 370.10 3.79 o 6 7 0 50.71 48.08 0.86 o 7 7 0 105.70 100.13 1.43 o 8 7 0 7.91 6.83 0.43 o 9 7 0 7.17 7.34 0.50 o 10 7 0 1.86 2.07 0.40 o 11 7 0 1.65 1.47 0.40 o 0 8 0 3.38 2.60 0.36 o 1 8 0 0.01 0.00 0.24 o 2 8 0 23.92 23.00 0.57 o 3 8 0 6.03 5.98 0.36 o 4 8 0 86.64 94.02 1.36 o 5 8 0 3.13 4.07 0.46 o 6 8 0 2.38 2.19 0.29 o 7 8 0 31.79 29.60 0.80 o 8 8 0 0.99 0.98 0.35 o 9 8 0 2.67 2.50 0.40 o 10 8 0 5.19 7.42 0.76 o 1 9 0 4.67 4.70 0.40 o 2 9 0 0.80 0.50 0.25 o 3 9 0 47.22 46.97 1.07 o 4 9 0 77.14 74.23 1.85 o 5 9 0 0.09 -0.27 0.27 o 6 9 0 0.41 0.27 0.31 o 7 9 0 0.24 0.00 0.34 o 0 10 0 5.67 5.12 0.94 o 1 10 0 4.09 5.45 0.46 o 2 10 0 24.36 24.07 1.14 o 3 10 0 0.01 -0.16 0.35 o 4 10 0 0.02 -0.33 0.50 o 5 10 0 1.04 0.27 0.34 o -15 1 1 6.10 8.56 1.07 o -14 1 1 0.08 -0.13 0.34 o -13 1 1 249.16 268.46 3.91 o -12 1 1 18.42 18.67 0.80 o -11 1 1 281.65 288.85 2.61 o -10 1 1 30.27 30.81 0.58 o -9 1 1 23.54 21.82 0.40 o -8 1 1 34.02 36.23 0.44 o -7 1 1 19.97 23.36 0.35 o -6 1 1 86.72 91.95 0.82 o -5 1 1 108.09 104.23 0.90 o -4 1 1 436.24 445.35 3.44 o -3 1 1 306.43 300.89 2.33 o -2 1 1 397.60 399.56 3.28 o -1 1 1 76.23 83.98 0.94 o 0 1 1 245.11 254.14 1.95 o 1 1 1 4025.69 4452.11 33.52 o 2 1 1 2991.55 3293.07 24.61 o 3 1 1 810.39 864.76 6.99 o 4 1 1 442.59 474.57 3.65 o 5 1 1 1001.07 1176.52 8.90 o 6 1 1 388.52 378.83 2.99 o 7 1 1 948.76 1040.59 7.93 o 8 1 1 2.45 1.83 0.13 o 9 1 1 11.25 11.44 0.30 o 10 1 1 5.03 6.73 0.33 o 11 1 1 32.13 31.68 0.69 o 12 1 1 24.93 24.10 0.70 o 13 1 1 3.94 3.95 0.46 o 14 1 1 1.53 1.37 0.34 o 15 1 1 1.15 1.18 0.45 o -15 2 1 16.87 19.27 1.03 o -14 2 1 7.24 8.70 0.76 o -13 2 1 23.36 22.25 0.77 o -12 2 1 52.92 55.36 1.49 o -11 2 1 0.16 -0.03 0.17 o -10 2 1 77.05 74.72 0.91 o -9 2 1 2.60 1.62 0.17 o -8 2 1 23.28 24.82 0.38 o -7 2 1 4.29 4.93 0.16 o -6 2 1 94.48 105.12 0.93 o -5 2 1 83.53 86.53 0.79 o -4 2 1 130.05 128.31 1.15 o -3 2 1 3144.75 3548.38 28.23 o -2 2 1 29672.39 25306.72 1550.97 o -1 2 1 777.96 855.94 6.44 o 0 2 1 33.43 29.00 0.28 o 1 2 1 1520.47 1697.16 13.57 o 2 2 1 2464.17 2841.76 21.31 o 3 2 1 688.56 741.63 5.63 o 4 2 1 116.19 122.73 1.05 o 5 2 1 112.14 103.40 0.90 o 6 2 1 39.68 35.80 0.42 o 7 2 1 3.85 4.11 0.21 o 8 2 1 48.85 50.16 0.64 o 9 2 1 2.50 2.64 0.22 o 10 2 1 147.74 148.55 1.65 o 11 2 1 11.56 11.60 0.49 o 12 2 1 0.08 0.65 0.38 o 13 2 1 3.90 6.95 0.50 o 14 2 1 41.93 42.25 1.41 o -15 3 1 24.37 26.76 1.61 o -14 3 1 0.37 0.13 0.38 o -13 3 1 0.00 -0.13 0.27 o -12 3 1 0.72 0.87 0.27 o -11 3 1 67.31 67.55 1.63 o -10 3 1 121.68 124.79 2.40 o -9 3 1 420.00 408.77 3.54 o -8 3 1 88.41 90.72 1.05 o -7 3 1 8.18 6.26 0.20 o -6 3 1 264.05 265.59 2.31 o -5 3 1 634.20 649.22 5.33 o -4 3 1 61.15 61.81 0.58 o -3 3 1 17.04 21.78 0.28 o -2 3 1 1.64 1.52 0.12 o -1 3 1 468.15 535.28 4.10 o 0 3 1 929.02 944.77 7.16 o 1 3 1 201.22 216.54 1.86 o 2 3 1 19.90 22.63 0.39 o 3 3 1 1785.36 2040.28 15.32 o 4 3 1 417.94 407.20 3.19 o 5 3 1 274.61 279.35 2.24 o 6 3 1 28.60 25.78 0.33 o 7 3 1 24.54 22.95 0.42 o 8 3 1 367.07 386.12 4.01 o 9 3 1 13.01 11.45 0.42 o 10 3 1 54.58 49.66 1.09 o 11 3 1 3.17 3.30 0.35 o 12 3 1 0.12 0.27 0.27 o 13 3 1 0.01 0.17 0.34 o 14 3 1 14.87 16.44 1.03 o -14 4 1 12.27 13.83 0.77 o -13 4 1 2.78 2.82 0.40 o -12 4 1 0.15 0.33 0.27 o -11 4 1 19.54 19.28 0.67 o -10 4 1 89.84 94.09 1.33 o -9 4 1 41.22 38.66 0.74 o -8 4 1 270.15 271.46 2.63 o -7 4 1 8.25 7.25 0.30 o -6 4 1 0.67 0.76 0.11 o -5 4 1 177.65 196.05 1.79 o -4 4 1 6396.09 7033.51 60.17 o -3 4 1 17.93 15.76 0.26 o -2 4 1 37.37 39.39 0.43 o -1 4 1 256.41 268.52 2.16 o 0 4 1 365.60 390.40 3.06 o 1 4 1 175.47 181.68 1.60 o 2 4 1 0.31 0.15 0.10 o 3 4 1 393.26 460.50 3.90 o 4 4 1 3.82 7.14 0.37 o 5 4 1 73.67 76.78 1.41 o 6 4 1 2.61 1.86 0.15 o 7 4 1 72.24 69.14 0.88 o 8 4 1 39.46 40.77 0.99 o 9 4 1 11.18 11.56 0.51 o 10 4 1 8.68 8.13 0.39 o 11 4 1 15.05 13.27 0.54 o 12 4 1 1.84 1.78 0.46 o 13 4 1 4.28 5.57 0.62 o 14 4 1 8.52 14.45 1.61 o -14 5 1 0.00 -0.45 0.45 o -13 5 1 0.44 -0.19 0.54 o -12 5 1 0.00 -0.10 0.29 o -11 5 1 11.95 9.83 0.54 o -10 5 1 10.35 10.17 0.49 o -9 5 1 49.20 47.15 0.83 o -8 5 1 440.98 443.31 4.59 o -7 5 1 135.02 133.55 1.52 o -6 5 1 20.29 20.32 0.42 o -5 5 1 119.19 114.32 1.27 o -4 5 1 2.23 2.03 0.24 o -3 5 1 12.53 16.09 0.29 o -2 5 1 24.05 22.28 0.33 o -1 5 1 25.45 23.13 0.33 o 0 5 1 113.50 112.11 1.03 o 1 5 1 65.56 75.99 0.87 o 2 5 1 62.22 58.95 0.81 o 3 5 1 73.63 73.84 1.08 o 4 5 1 39.39 39.20 0.52 o 5 5 1 111.36 113.57 1.27 o 6 5 1 115.00 122.27 1.40 o 7 5 1 274.34 275.03 3.01 o 8 5 1 40.94 35.29 0.80 o 9 5 1 52.18 48.93 0.87 o 10 5 1 67.68 66.93 1.27 o 11 5 1 1.89 1.87 0.40 o 12 5 1 12.33 12.14 1.24 o 13 5 1 0.13 0.27 0.80 o -13 6 1 0.37 0.54 0.54 o -12 6 1 12.21 11.94 0.59 o -11 6 1 2.22 2.01 0.40 o -10 6 1 2.17 1.61 0.31 o -9 6 1 12.14 12.15 0.45 o -8 6 1 30.87 30.37 0.69 o -7 6 1 54.46 54.47 1.11 o -6 6 1 1341.64 1332.94 12.90 o -5 6 1 0.03 0.22 0.19 o -4 6 1 1.87 1.52 0.22 o -3 6 1 19.18 16.85 0.39 o -2 6 1 57.51 58.98 0.71 o -1 6 1 111.25 109.28 1.11 o 0 6 1 12.90 12.41 0.30 o 1 6 1 1.13 0.67 0.12 o 2 6 1 43.46 46.98 0.74 o 3 6 1 63.95 63.61 0.93 o 4 6 1 3.28 2.81 0.22 o 5 6 1 129.05 132.80 1.51 o 6 6 1 9.72 9.18 0.37 o 7 6 1 14.80 13.86 0.48 o 8 6 1 0.62 0.43 0.24 o 9 6 1 0.75 1.72 0.81 o 10 6 1 6.36 7.45 0.49 o 11 6 1 8.97 11.21 0.63 o 12 6 1 21.21 25.96 1.87 o -11 7 1 0.57 0.57 0.35 o -10 7 1 3.22 2.84 0.40 o -9 7 1 16.93 13.66 0.56 o -8 7 1 0.05 0.32 0.24 o -7 7 1 9.92 10.19 0.45 o -6 7 1 168.82 168.53 2.06 o -5 7 1 223.27 219.65 2.51 o -4 7 1 0.74 0.62 0.22 o -3 7 1 2.00 1.49 0.24 o -2 7 1 1.02 0.85 0.19 o -1 7 1 16.44 19.05 0.44 o 0 7 1 8.57 6.47 0.26 o 1 7 1 12.38 12.37 0.43 o 2 7 1 12.20 9.77 0.44 o 3 7 1 4.70 4.55 0.26 o 4 7 1 10.55 10.52 0.42 o 5 7 1 254.26 261.46 2.62 o 6 7 1 2.36 3.15 0.32 o 7 7 1 1.79 1.23 0.31 o 8 7 1 5.05 5.71 0.43 o 9 7 1 1.03 1.98 0.35 o 10 7 1 7.73 6.72 0.54 o 11 7 1 3.87 6.16 0.80 o -10 8 1 5.45 5.26 0.64 o -9 8 1 1.64 1.96 0.40 o -8 8 1 60.33 52.65 1.20 o -7 8 1 10.38 8.37 0.45 o -6 8 1 13.75 12.98 0.54 o -5 8 1 36.67 34.74 1.02 o -4 8 1 52.72 49.56 1.00 o -3 8 1 59.19 59.97 0.98 o -2 8 1 0.38 0.00 0.24 o -1 8 1 1.25 0.91 0.26 o 0 8 1 3.02 3.51 0.22 o 1 8 1 93.96 92.47 1.32 o 2 8 1 4.65 5.50 0.36 o 3 8 1 9.15 8.65 0.40 o 4 8 1 50.13 51.17 0.93 o 5 8 1 2.42 2.51 0.30 o 6 8 1 3.41 2.84 0.40 o 7 8 1 0.05 -0.22 0.31 o 8 8 1 1.27 1.61 0.40 o 9 8 1 1.49 3.15 0.40 o -8 9 1 0.01 1.07 0.80 o -7 9 1 0.85 0.45 0.42 o -6 9 1 1.71 0.80 0.35 o -5 9 1 0.00 -0.27 0.27 o -4 9 1 44.06 45.22 1.51 o -3 9 1 50.54 53.73 1.10 o -2 9 1 3.86 3.13 0.40 o -1 9 1 0.21 0.11 0.24 o 0 9 1 0.00 0.00 0.27 o 1 9 1 16.54 17.28 0.73 o 2 9 1 8.22 7.41 0.44 o 3 9 1 144.14 155.13 1.96 o 4 9 1 2.35 1.41 0.40 o 5 9 1 3.59 3.32 0.46 o 6 9 1 0.62 0.23 0.39 o 7 9 1 0.84 1.34 0.39 o -6 10 1 0.49 0.27 0.54 o -5 10 1 0.26 0.20 0.34 o -4 10 1 3.81 3.58 0.40 o -3 10 1 16.64 16.42 0.67 o -2 10 1 6.83 7.45 0.62 o -1 10 1 21.89 23.67 0.93 o 0 10 1 6.17 7.01 0.62 o 1 10 1 0.09 -0.27 0.27 o 2 10 1 33.52 38.75 1.25 o 3 10 1 19.80 20.08 0.73 o 4 10 1 2.47 2.22 0.80 o 5 10 1 0.09 0.00 0.57 o -16 0 2 0.10 0.00 0.80 o -15 0 2 2.92 3.75 0.80 o -14 0 2 123.68 134.09 4.01 o -13 0 2 4.26 3.31 0.46 o -12 0 2 155.27 162.50 2.52 o -11 0 2 0.04 -0.09 0.31 o -10 0 2 15.80 15.80 0.46 o -9 0 2 0.24 0.27 0.13 o -8 0 2 332.72 378.35 4.28 o -7 0 2 278.97 331.57 3.71 o -6 0 2 0.29 0.94 0.15 o -5 0 2 1541.47 1611.46 17.06 o -4 0 2 180.44 181.41 2.04 o -3 0 2 3862.29 4232.59 44.72 o -2 0 2 479.44 510.42 5.45 o -1 0 2 11952.47 8837.16 189.76 o 0 0 2 12767.88 11204.43 224.41 o 1 0 2 3548.51 3827.68 41.02 o 2 0 2 1015.15 1015.81 10.84 o 3 0 2 419.17 423.27 4.62 o 4 0 2 17.20 19.25 1.00 o 5 0 2 3.46 3.38 0.17 o 6 0 2 359.14 398.19 4.45 o 7 0 2 531.02 596.38 6.55 o 8 0 2 3.21 2.45 0.28 o 9 0 2 0.19 0.47 0.22 o 10 0 2 0.62 0.71 0.31 o 11 0 2 137.73 134.02 2.74 o 12 0 2 217.46 196.90 3.69 o 13 0 2 0.27 -0.27 0.38 o 14 0 2 0.23 0.00 0.54 o -16 1 2 0.00 0.54 0.80 o -15 1 2 9.15 11.11 0.76 o -14 1 2 21.23 20.80 0.82 o -13 1 2 49.54 51.12 0.93 o -12 1 2 190.52 203.41 2.34 o -11 1 2 432.89 446.99 3.87 o -10 1 2 0.48 0.42 0.15 o -9 1 2 1.67 1.53 0.17 o -8 1 2 7.80 6.06 0.23 o -7 1 2 0.00 0.33 0.09 o -6 1 2 87.67 77.83 0.73 o -5 1 2 58.36 71.39 0.70 o -4 1 2 1521.67 1570.51 11.79 o -3 1 2 376.61 394.66 3.05 o -2 1 2 2261.70 2350.17 18.85 o -1 1 2 0.63 0.69 0.26 o 0 1 2 1815.44 2010.02 15.06 o 1 1 2 379.40 435.63 3.32 o 2 1 2 1519.50 1613.03 12.12 o 3 1 2 9.36 8.78 0.29 o 4 1 2 2919.13 3309.58 24.71 o 5 1 2 1256.63 1441.90 10.85 o 6 1 2 989.19 1101.04 8.37 o 7 1 2 36.82 42.58 0.51 o 8 1 2 14.29 11.05 0.30 o 9 1 2 8.81 7.42 0.33 o 10 1 2 7.35 7.10 0.36 o 11 1 2 2.87 2.22 0.25 o 12 1 2 0.19 0.27 0.31 o 13 1 2 0.76 0.54 0.34 o 14 1 2 3.74 4.69 0.50 o -15 2 2 0.40 0.05 0.45 o -14 2 2 4.24 4.91 0.46 o -13 2 2 0.60 0.80 0.27 o -12 2 2 65.70 70.62 1.24 o -11 2 2 31.99 29.12 0.58 o -10 2 2 161.89 166.34 1.62 o -9 2 2 60.21 60.76 0.73 o -8 2 2 3.86 2.98 0.27 o -7 2 2 86.57 83.41 0.85 o -6 2 2 317.43 358.38 3.02 o -5 2 2 1324.56 1476.55 11.86 o -4 2 2 11.62 10.30 0.24 o -3 2 2 881.53 952.67 7.69 o -2 2 2 5411.57 5978.57 44.61 o -1 2 2 77.23 83.59 0.80 o 0 2 2 463.10 458.87 3.53 o 1 2 2 541.31 617.32 5.03 o 2 2 2 319.66 338.42 2.63 o 3 2 2 217.23 240.14 1.90 o 4 2 2 2.39 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