#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:48:54 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181295 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/73/2237315.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_2237315_Fobs loop_ _publ_author_name 'Sreenivasa, S.' 'Anitha, H. C.' 'ManojKumar, K. E.' 'Tonannavar, J.' 'Jayashree, Yenagi' 'Suchetan, P. A.' 'Palakshamurthy, B. S.' _publ_section_title ; 1-Tosyl-4-[2-(trifluoromethyl)benzyl]piperazine ; _journal_coeditor_code GK2548 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o239 _journal_volume 69 _journal_year 2013 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 72.036 _cell_angle_beta 77.024 _cell_angle_gamma 62.384 _cell_length_a 9.5044 _cell_length_b 9.8389 _cell_length_c 12.1473 _exptl_crystal_F_000 416.00 _reflns_d_resolution_high 0.8410 _cod_data_source_file gk2548Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Phy_Yashaswita_13_06_0m in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 154.53 _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' 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 0 715.29 710.60 4.80 o 2 0 0 356.16 352.75 2.27 o 3 0 0 10.25 7.49 0.17 o 4 0 0 1.42 5.40 0.21 o 5 0 0 156.05 176.83 1.52 o 6 0 0 21.31 18.44 0.42 o 7 0 0 152.19 141.24 1.91 o 8 0 0 180.12 184.98 2.75 o 9 0 0 9.84 13.24 0.90 o -9 1 0 23.41 25.59 1.15 o -8 1 0 74.51 75.02 1.56 o -7 1 0 31.80 32.59 0.79 o -6 1 0 29.96 25.27 0.85 o -5 1 0 0.77 1.80 0.23 o -4 1 0 722.43 696.88 5.82 o -3 1 0 576.57 545.30 4.20 o -2 1 0 324.54 332.32 2.55 o -1 1 0 2.24 1.06 0.15 o 0 1 0 1403.21 1363.88 8.51 o 1 1 0 193.67 171.75 1.01 o 2 1 0 2915.25 2763.17 17.93 o 3 1 0 359.20 370.42 2.45 o 4 1 0 27.98 38.70 0.34 o 5 1 0 60.85 50.77 0.62 o 6 1 0 20.98 22.09 0.40 o 7 1 0 12.70 14.17 0.37 o 8 1 0 11.89 7.34 0.43 o 9 1 0 6.36 5.51 0.52 o 10 1 0 1.18 0.97 0.52 o -8 2 0 0.63 0.02 0.43 o -7 2 0 28.77 29.59 0.79 o -6 2 0 7.87 7.41 0.38 o -5 2 0 28.93 25.79 0.83 o -4 2 0 247.22 269.97 2.60 o -3 2 0 192.96 229.00 2.38 o -2 2 0 34.68 42.72 0.47 o -1 2 0 97.37 111.83 0.96 o 0 2 0 7366.59 6320.52 62.82 o 1 2 0 767.49 779.95 4.69 o 2 2 0 188.40 184.96 1.21 o 3 2 0 126.45 163.42 1.22 o 4 2 0 286.40 324.96 2.30 o 5 2 0 113.17 106.85 0.86 o 6 2 0 0.53 1.31 0.10 o 7 2 0 154.45 149.47 1.64 o 8 2 0 143.38 130.79 1.61 o 9 2 0 53.76 57.05 1.30 o 10 2 0 0.20 0.00 0.52 o -8 3 0 88.28 88.24 2.12 o -7 3 0 64.54 71.58 1.81 o -6 3 0 1.04 0.37 0.27 o -5 3 0 98.38 97.77 1.44 o -4 3 0 115.35 107.98 1.73 o -3 3 0 400.18 411.13 4.37 o -2 3 0 34.93 27.29 0.67 o -1 3 0 715.58 740.73 5.82 o 0 3 0 664.82 641.24 3.97 o 1 3 0 591.14 645.83 3.92 o 2 3 0 94.92 112.77 1.02 o 3 3 0 347.52 370.26 2.78 o 4 3 0 86.33 109.43 0.86 o 5 3 0 481.85 467.18 3.23 o 6 3 0 538.83 554.72 4.06 o 7 3 0 172.17 166.57 1.67 o 8 3 0 128.18 133.57 1.57 o 9 3 0 139.63 132.44 1.81 o 10 3 0 4.61 3.83 0.58 o -7 4 0 19.75 22.07 1.11 o -6 4 0 171.20 168.01 4.14 o -5 4 0 231.38 226.96 2.85 o -4 4 0 137.24 140.13 1.90 o -3 4 0 22.85 14.02 0.56 o -2 4 0 202.06 217.24 2.12 o -1 4 0 443.76 416.46 3.50 o 0 4 0 1074.52 1225.82 9.38 o 1 4 0 301.07 297.03 1.91 o 2 4 0 32.95 39.22 0.41 o 3 4 0 1370.16 1378.51 9.53 o 4 4 0 534.17 572.98 3.60 o 5 4 0 20.02 27.82 0.31 o 6 4 0 73.89 66.83 0.67 o 7 4 0 185.82 191.15 1.76 o 8 4 0 28.62 31.48 0.66 o 9 4 0 3.22 2.82 0.35 o 10 4 0 1.47 1.70 0.68 o -6 5 0 0.33 0.27 0.76 o -5 5 0 63.26 59.17 2.18 o -4 5 0 83.85 87.05 1.31 o -3 5 0 29.10 26.38 0.62 o -2 5 0 251.28 268.09 2.81 o -1 5 0 39.61 37.88 0.61 o 0 5 0 34.27 36.93 0.63 o 1 5 0 1.61 3.06 0.10 o 2 5 0 344.33 376.09 2.70 o 3 5 0 336.03 324.10 2.10 o 4 5 0 19.21 32.30 0.36 o 5 5 0 1.13 1.01 0.09 o 6 5 0 120.33 130.06 1.21 o 7 5 0 67.26 68.33 0.71 o 8 5 0 32.27 32.47 0.64 o 9 5 0 50.77 48.84 1.12 o 10 5 0 0.00 0.00 0.30 o 11 5 0 12.34 10.48 1.05 o -5 6 0 16.01 17.03 0.87 o -4 6 0 13.96 17.09 1.11 o -3 6 0 54.01 48.64 1.00 o -2 6 0 71.72 75.56 1.14 o -1 6 0 140.02 156.38 1.84 o 0 6 0 49.79 51.76 0.65 o 1 6 0 195.88 185.56 1.55 o 2 6 0 148.91 150.40 1.14 o 3 6 0 75.95 81.29 0.66 o 4 6 0 276.64 281.79 1.71 o 5 6 0 26.72 22.37 0.34 o 6 6 0 225.22 228.59 1.82 o 7 6 0 35.62 31.93 0.49 o 8 6 0 33.62 33.50 0.56 o 9 6 0 18.32 15.75 0.71 o 10 6 0 0.88 1.32 0.36 o -4 7 0 19.24 19.73 1.05 o -3 7 0 3.22 4.63 0.61 o -2 7 0 14.69 13.44 0.51 o -1 7 0 80.92 84.66 1.25 o 0 7 0 106.33 100.31 1.51 o 1 7 0 98.90 97.04 1.16 o 2 7 0 149.52 146.27 1.35 o 3 7 0 102.60 103.73 0.91 o 4 7 0 20.06 20.09 0.33 o 5 7 0 19.14 18.44 0.35 o 6 7 0 0.17 0.67 0.16 o 7 7 0 11.99 12.04 0.34 o 8 7 0 45.26 42.45 0.66 o 9 7 0 2.37 1.84 0.38 o 10 7 0 0.02 0.00 0.27 o -3 8 0 0.01 0.16 0.39 o -2 8 0 0.04 0.00 0.28 o -1 8 0 9.64 10.56 0.54 o 0 8 0 8.54 8.21 0.55 o 1 8 0 5.60 6.83 0.44 o 2 8 0 101.82 96.29 1.16 o 3 8 0 34.12 34.41 0.64 o 4 8 0 1.08 0.98 0.17 o 5 8 0 3.21 4.25 0.23 o 6 8 0 162.54 156.30 1.62 o 7 8 0 180.04 171.43 1.58 o 8 8 0 22.56 25.81 0.59 o 9 8 0 13.09 12.15 0.87 o 10 8 0 0.42 0.21 0.30 o -2 9 0 2.36 3.96 0.65 o -1 9 0 1.03 1.41 0.42 o 0 9 0 1.69 0.98 0.39 o 1 9 0 62.63 56.86 1.25 o 2 9 0 2.83 3.83 0.35 o 3 9 0 2.87 3.35 0.32 o 4 9 0 0.00 0.00 0.29 o 5 9 0 1.49 1.60 0.26 o 6 9 0 0.00 0.00 0.20 o 7 9 0 4.62 3.96 0.32 o 8 9 0 64.56 63.27 1.83 o 9 9 0 36.70 39.32 1.12 o 0 10 0 0.62 0.00 0.47 o 1 10 0 5.95 7.11 1.06 o 2 10 0 49.34 46.83 2.19 o 3 10 0 15.61 16.39 0.87 o 4 10 0 1.97 0.80 0.35 o 5 10 0 12.14 10.71 0.80 o 6 10 0 1.04 0.21 0.48 o 7 10 0 2.34 1.38 0.42 o 8 10 0 30.08 33.07 0.88 o 4 11 0 3.67 2.88 0.47 o 5 11 0 6.66 6.40 0.57 o 6 11 0 2.30 2.65 0.45 o -7 -10 1 44.72 44.48 1.38 o -6 -10 1 2.89 2.79 0.47 o -5 -10 1 0.13 0.00 0.60 o -4 -10 1 0.84 0.00 0.38 o -3 -10 1 0.12 0.76 0.76 o -2 -10 1 2.06 2.72 0.68 o -1 -10 1 2.30 2.69 0.62 o -9 -9 1 3.21 2.05 0.40 o -8 -9 1 51.12 49.18 1.08 o -7 -9 1 0.10 0.97 0.38 o -6 -9 1 3.97 4.08 0.62 o -5 -9 1 9.68 8.20 0.59 o -4 -9 1 69.62 71.23 1.33 o -3 -9 1 59.87 50.79 0.95 o -2 -9 1 40.22 43.15 1.06 o -1 -9 1 0.12 0.03 0.29 o 0 -9 1 7.42 6.03 0.57 o 1 -9 1 8.81 8.98 0.87 o -9 -8 1 3.07 3.08 0.44 o -8 -8 1 2.14 3.68 0.33 o -7 -8 1 153.18 152.19 1.73 o -6 -8 1 0.85 0.92 0.20 o -5 -8 1 0.43 1.45 0.20 o -4 -8 1 101.87 106.02 1.38 o -3 -8 1 9.04 8.27 0.33 o -2 -8 1 54.66 51.11 0.83 o -1 -8 1 117.53 114.38 1.64 o 0 -8 1 67.15 65.57 1.29 o 1 -8 1 0.06 0.23 0.33 o 2 -8 1 0.54 2.18 2.04 o 3 -8 1 2.58 2.91 1.13 o -10 -7 1 5.55 5.58 0.79 o -9 -7 1 0.06 0.00 0.24 o -8 -7 1 151.06 157.93 1.58 o -7 -7 1 197.27 203.55 1.81 o -6 -7 1 70.81 69.10 0.81 o -5 -7 1 51.69 50.94 0.64 o -4 -7 1 0.89 0.78 0.12 o -3 -7 1 0.65 0.96 0.12 o -2 -7 1 3.61 5.47 0.23 o -1 -7 1 0.12 0.00 0.17 o 0 -7 1 73.00 73.09 1.16 o 1 -7 1 15.66 13.71 0.55 o 2 -7 1 13.60 17.00 1.23 o 3 -7 1 3.81 2.50 0.78 o 4 -7 1 13.74 15.40 1.37 o -10 -6 1 0.35 0.30 0.33 o -9 -6 1 0.02 0.15 0.30 o -8 -6 1 38.13 38.91 0.67 o -7 -6 1 115.56 112.73 1.10 o -6 -6 1 44.60 48.79 0.62 o -5 -6 1 9.60 8.80 0.24 o -4 -6 1 2.84 2.60 0.14 o -3 -6 1 10.28 10.05 0.22 o -2 -6 1 3.37 1.70 0.17 o -1 -6 1 113.54 111.27 1.09 o 0 -6 1 10.24 9.18 0.61 o 1 -6 1 97.62 97.22 1.28 o 2 -6 1 7.98 5.96 0.56 o 3 -6 1 0.30 1.00 0.37 o 4 -6 1 6.53 6.03 0.98 o 5 -6 1 0.15 0.90 0.60 o -10 -5 1 7.29 7.05 0.57 o -9 -5 1 77.68 75.80 1.86 o -8 -5 1 120.28 117.93 1.22 o -7 -5 1 100.71 98.89 0.99 o -6 -5 1 1.86 1.69 0.16 o -5 -5 1 126.09 111.49 0.91 o -4 -5 1 45.09 46.69 0.45 o -3 -5 1 341.11 338.22 2.17 o -2 -5 1 11.92 16.13 0.25 o -1 -5 1 7.67 13.73 0.30 o 0 -5 1 11.63 8.44 0.33 o 1 -5 1 288.45 269.12 3.08 o 2 -5 1 397.86 407.54 4.52 o 3 -5 1 63.26 60.42 1.26 o 4 -5 1 110.75 116.05 2.02 o 5 -5 1 143.93 149.06 2.92 o 6 -5 1 9.67 8.63 1.29 o -10 -4 1 1.81 2.05 0.40 o -9 -4 1 0.53 0.13 0.28 o -8 -4 1 461.55 450.19 4.50 o -7 -4 1 287.76 295.90 2.17 o -6 -4 1 76.00 73.25 0.70 o -5 -4 1 21.24 23.70 0.41 o -4 -4 1 315.88 364.08 2.18 o -3 -4 1 90.07 95.87 0.80 o -2 -4 1 182.34 178.06 1.24 o -1 -4 1 336.79 354.79 2.86 o 0 -4 1 62.76 49.90 0.61 o 1 -4 1 475.78 460.91 3.85 o 2 -4 1 284.95 292.52 2.81 o 3 -4 1 419.75 417.89 5.74 o 4 -4 1 16.12 15.00 0.76 o 5 -4 1 30.37 31.14 1.09 o 6 -4 1 31.09 33.23 1.23 o 7 -4 1 0.03 0.00 0.76 o -10 -3 1 26.83 28.57 1.14 o -9 -3 1 5.69 6.62 0.49 o -8 -3 1 7.53 7.65 0.35 o -7 -3 1 22.59 20.98 0.37 o -6 -3 1 47.77 49.30 0.55 o -5 -3 1 0.00 0.20 0.13 o -4 -3 1 38.27 42.26 0.42 o -3 -3 1 216.56 247.34 1.81 o -2 -3 1 1074.75 1098.29 6.75 o -1 -3 1 1118.03 1183.10 8.06 o 0 -3 1 51.50 60.80 0.58 o 1 -3 1 183.70 210.10 1.66 o 2 -3 1 367.66 346.29 3.30 o 3 -3 1 46.41 42.35 0.57 o 4 -3 1 38.85 31.76 0.76 o 5 -3 1 39.36 36.67 1.83 o 6 -3 1 36.58 35.23 1.15 o 7 -3 1 22.52 19.06 1.45 o 8 -3 1 11.03 14.45 1.37 o -10 -2 1 0.76 1.19 0.64 o -9 -2 1 3.71 2.52 0.34 o -8 -2 1 89.58 83.66 1.16 o -7 -2 1 19.28 22.28 0.44 o -6 -2 1 383.46 369.58 2.55 o -5 -2 1 1.87 3.45 0.13 o -4 -2 1 60.57 56.17 0.54 o -3 -2 1 1022.84 1017.04 7.24 o -2 -2 1 746.20 668.86 4.09 o -1 -2 1 704.22 709.45 4.07 o 0 -2 1 3817.31 3562.42 31.53 o 1 -2 1 683.40 630.12 6.16 o 2 -2 1 106.89 104.52 1.47 o 3 -2 1 0.07 0.60 0.14 o 4 -2 1 65.44 66.07 0.74 o 5 -2 1 97.01 95.82 1.84 o 6 -2 1 3.93 4.96 0.53 o 7 -2 1 64.27 61.76 1.62 o 8 -2 1 32.79 39.16 1.93 o -10 -1 1 48.83 51.96 1.87 o -9 -1 1 32.36 29.49 1.17 o -8 -1 1 111.68 117.46 1.66 o -7 -1 1 52.91 46.78 0.76 o -6 -1 1 186.38 180.96 1.43 o -5 -1 1 29.86 34.28 0.39 o -4 -1 1 806.83 778.23 5.32 o -3 -1 1 64.58 58.21 0.56 o -2 -1 1 11290.08 9195.70 144.23 o -1 -1 1 982.84 1024.55 6.63 o 0 -1 1 138.11 140.76 1.96 o 1 -1 1 7032.35 5584.72 77.76 o 2 -1 1 766.69 745.24 8.77 o 3 -1 1 350.80 387.30 3.34 o 4 -1 1 108.24 109.84 1.02 o 5 -1 1 113.48 123.15 1.50 o 6 -1 1 99.67 109.11 2.05 o 7 -1 1 0.47 0.47 0.26 o 8 -1 1 10.24 11.55 1.12 o 9 -1 1 56.08 49.98 2.18 o -9 0 1 5.05 4.41 0.65 o -8 0 1 21.47 23.71 0.92 o -7 0 1 29.66 26.20 0.55 o -6 0 1 24.34 23.26 0.43 o -5 0 1 24.83 24.79 0.28 o -4 0 1 758.24 751.76 4.86 o -3 0 1 158.72 159.50 1.20 o -2 0 1 5.34 4.82 0.14 o -1 0 1 1617.24 1520.95 10.57 o 0 0 1 258.35 225.62 3.02 o 1 0 1 2483.40 1919.65 34.98 o 2 0 1 262.76 229.83 3.21 o 3 0 1 656.28 639.27 6.20 o 4 0 1 15.77 26.98 0.38 o 5 0 1 190.46 214.61 2.03 o 6 0 1 170.42 155.45 2.00 o 7 0 1 0.97 0.97 0.27 o 8 0 1 13.02 12.48 0.77 o 9 0 1 2.14 1.45 0.73 o 10 0 1 3.65 2.75 1.13 o -9 1 1 48.52 50.78 1.59 o -8 1 1 54.46 54.01 1.28 o -7 1 1 1.70 2.77 0.31 o -6 1 1 2.33 2.31 0.18 o -5 1 1 10.28 9.67 0.27 o -4 1 1 0.24 0.22 0.05 o -3 1 1 66.08 76.99 0.71 o -2 1 1 110.86 102.86 1.06 o -1 1 1 4727.13 4331.08 29.76 o 0 1 1 13.54 10.04 0.17 o 1 1 1 4071.70 3543.21 38.76 o 2 1 1 276.39 273.83 2.74 o 3 1 1 165.04 163.82 1.44 o 4 1 1 0.16 0.21 0.07 o 5 1 1 585.48 582.02 4.96 o 6 1 1 104.89 98.54 1.31 o 7 1 1 47.77 50.37 1.16 o 8 1 1 63.71 61.96 1.12 o 9 1 1 122.33 120.19 3.03 o 10 1 1 59.56 58.58 1.65 o -8 2 1 3.23 3.00 0.57 o -7 2 1 151.03 146.32 3.10 o -6 2 1 91.77 93.72 1.45 o -5 2 1 45.64 46.60 0.66 o -4 2 1 5.76 9.01 0.23 o -3 2 1 5.01 9.22 0.20 o -2 2 1 354.67 346.55 2.42 o -1 2 1 217.81 275.29 1.83 o 0 2 1 485.35 541.08 3.28 o 1 2 1 23879.50 14255.58 148.81 o 2 2 1 316.89 324.78 2.04 o 3 2 1 903.12 829.35 5.19 o 4 2 1 2336.89 2356.82 17.76 o 5 2 1 15.27 7.81 0.21 o 6 2 1 14.90 24.43 0.50 o 7 2 1 30.94 31.47 0.67 o 8 2 1 112.26 98.87 1.51 o 9 2 1 95.14 94.85 1.73 o 10 2 1 3.89 3.59 0.56 o -8 3 1 21.18 21.30 1.53 o -7 3 1 124.67 123.90 2.20 o -6 3 1 40.89 38.85 0.91 o -5 3 1 122.81 116.33 1.66 o -4 3 1 19.55 21.40 0.47 o -3 3 1 274.88 260.03 2.01 o -2 3 1 375.13 487.34 2.99 o -1 3 1 211.71 224.18 1.53 o 0 3 1 5919.31 5427.76 36.42 o 1 3 1 403.83 399.86 2.76 o 2 3 1 795.02 842.92 5.69 o 3 3 1 256.00 242.53 1.67 o 4 3 1 1812.32 1817.02 10.91 o 5 3 1 171.06 180.13 1.23 o 6 3 1 1.30 0.76 0.13 o 7 3 1 1.78 1.51 0.16 o 8 3 1 11.10 12.78 0.49 o 9 3 1 67.67 59.15 1.53 o 10 3 1 30.63 34.11 1.22 o -7 4 1 3.47 3.15 0.64 o -6 4 1 0.04 0.03 0.55 o -5 4 1 8.97 7.50 0.45 o -4 4 1 0.58 1.42 0.25 o -3 4 1 279.91 285.43 2.69 o -2 4 1 516.12 519.66 4.38 o -1 4 1 1222.38 1291.07 7.88 o 0 4 1 387.30 413.16 2.76 o 1 4 1 854.18 915.66 6.42 o 2 4 1 127.40 120.40 1.02 o 3 4 1 29.59 35.55 0.39 o 4 4 1 21.01 16.76 0.28 o 5 4 1 21.88 27.90 0.35 o 6 4 1 12.88 15.20 0.27 o 7 4 1 85.61 80.59 0.96 o 8 4 1 70.94 64.11 0.97 o 9 4 1 197.93 192.61 3.38 o 10 4 1 33.62 32.30 1.94 o 11 4 1 0.01 0.22 0.46 o -6 5 1 58.04 64.11 1.95 o -5 5 1 3.38 2.85 0.44 o -4 5 1 60.41 57.82 1.03 o -3 5 1 82.13 82.63 1.03 o -2 5 1 79.80 76.31 0.94 o -1 5 1 36.20 30.60 0.47 o 0 5 1 1851.74 1884.45 12.44 o 1 5 1 366.05 386.33 2.96 o 2 5 1 4.98 3.66 0.15 o 3 5 1 92.29 97.53 0.81 o 4 5 1 352.74 382.26 2.31 o 5 5 1 1.54 1.66 0.10 o 6 5 1 77.26 67.77 0.66 o 7 5 1 231.98 234.43 1.94 o 8 5 1 13.70 10.22 0.39 o 9 5 1 11.83 13.14 0.68 o 10 5 1 3.29 1.65 0.46 o 11 5 1 7.96 7.41 0.91 o -5 6 1 36.02 35.51 1.14 o -4 6 1 107.05 103.85 1.90 o -3 6 1 158.15 161.89 3.03 o -2 6 1 16.99 14.88 0.74 o -1 6 1 37.91 43.75 0.63 o 0 6 1 109.47 106.68 1.00 o 1 6 1 271.26 320.25 2.17 o 2 6 1 34.27 37.41 0.42 o 3 6 1 15.32 21.91 0.30 o 4 6 1 80.83 75.42 0.62 o 5 6 1 122.14 136.41 1.05 o 6 6 1 34.14 29.90 0.47 o 7 6 1 9.78 8.67 0.27 o 8 6 1 0.22 0.00 0.15 o 9 6 1 0.31 0.00 0.25 o 10 6 1 1.53 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