#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:36:18 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181260 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/38/2233840.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_2233840_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chia, Tze Shyang' 'Sapnakumari, M.' 'Narayana, B.' 'Sarojini, B. K.' _publ_section_title ; (E)-3-(4-Chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one ; _journal_coeditor_code HB6622 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o629 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 80.351 _cell_angle_beta 85.483 _cell_angle_gamma 83.545 _cell_length_a 5.8875 _cell_length_b 7.4926 _cell_length_c 13.6022 _exptl_crystal_F_000 268.00 _reflns_d_resolution_high 0.7330 _cod_data_source_file hb6622Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mo_bks33_0m in P-1 (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 155.60 _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 2 0 0 2364.52 2483.95 30.27 o 3 0 0 175.70 181.66 2.35 o 5 0 0 2.71 3.43 0.67 o 6 0 0 28.68 30.28 1.17 o 7 0 0 26.52 30.23 1.28 o -7 1 0 2.89 1.72 0.51 o -6 1 0 17.11 16.29 0.88 o -5 1 0 58.31 59.62 1.22 o -4 1 0 0.68 0.57 0.35 o -3 1 0 164.14 151.01 3.20 o -1 1 0 5506.71 5811.63 123.08 o 0 1 0 0.09 -0.28 0.14 o 1 1 0 1547.20 1702.87 25.65 o 2 1 0 115.24 120.73 1.98 o 3 1 0 23.17 19.57 1.23 o 4 1 0 136.34 140.12 2.57 o 5 1 0 256.90 267.89 3.87 o 6 1 0 64.76 66.56 1.72 o 7 1 0 194.25 205.15 3.52 o 8 1 0 48.49 48.41 2.24 o -7 2 0 1.11 -0.69 0.60 o -6 2 0 84.53 85.79 1.82 o -5 2 0 88.19 90.12 1.47 o -4 2 0 3.16 1.43 0.33 o -3 2 0 256.29 267.06 2.48 o -2 2 0 24.25 20.86 0.56 o 0 2 0 202.85 218.59 3.07 o 1 2 0 2227.16 2369.72 24.73 o 2 2 0 1448.26 1530.58 14.53 o 3 2 0 1.24 0.83 0.25 o 4 2 0 523.69 523.84 6.23 o 5 2 0 65.06 67.45 1.68 o 6 2 0 68.74 68.46 1.81 o 7 2 0 105.19 110.25 2.48 o -7 3 0 91.93 93.20 2.11 o -6 3 0 7.03 10.63 0.80 o -5 3 0 0.80 1.61 0.47 o -4 3 0 4.63 9.66 0.47 o -3 3 0 85.49 72.55 0.88 o -2 3 0 446.07 484.01 4.85 o -1 3 0 40.84 35.56 1.69 o 0 3 0 13.35 14.97 1.43 o 1 3 0 363.54 379.87 3.55 o 2 3 0 4.35 6.27 1.00 o 3 3 0 0.40 0.74 0.27 o 4 3 0 23.90 27.23 1.48 o 5 3 0 592.45 600.61 7.65 o 6 3 0 772.24 791.51 9.92 o 7 3 0 10.48 12.93 1.08 o -6 4 0 13.14 12.14 0.85 o -5 4 0 23.14 19.48 0.91 o -4 4 0 54.41 49.78 1.29 o -3 4 0 131.23 127.44 2.09 o -2 4 0 0.11 0.57 0.18 o -1 4 0 94.72 81.31 1.36 o 0 4 0 92.25 89.79 1.47 o 1 4 0 459.22 450.70 4.27 o 2 4 0 508.04 531.64 4.16 o 3 4 0 150.19 151.56 1.60 o 4 4 0 147.53 146.49 2.04 o 5 4 0 122.81 125.90 2.17 o 6 4 0 172.02 167.77 3.21 o 7 4 0 20.66 27.01 1.92 o -6 5 0 1.09 1.35 0.55 o -5 5 0 172.80 167.98 3.07 o -4 5 0 34.92 36.64 1.18 o -3 5 0 22.73 20.65 0.84 o -2 5 0 32.01 32.62 1.04 o -1 5 0 71.33 71.81 2.03 o 0 5 0 46.34 41.47 1.04 o 1 5 0 188.86 191.38 2.34 o 2 5 0 14.69 15.80 0.71 o 3 5 0 118.77 118.72 1.79 o 4 5 0 12.06 14.19 0.81 o 5 5 0 8.01 10.35 0.76 o 6 5 0 32.46 34.49 1.31 o 7 5 0 37.33 33.93 2.26 o -5 6 0 48.14 52.70 1.43 o -4 6 0 20.37 21.84 0.90 o -3 6 0 29.07 29.56 1.05 o -2 6 0 13.49 12.83 0.69 o -1 6 0 153.30 152.33 2.36 o 0 6 0 17.10 18.32 0.94 o 1 6 0 507.94 511.20 6.30 o 2 6 0 59.75 59.29 1.26 o 3 6 0 418.08 411.26 4.72 o 4 6 0 23.79 23.10 1.50 o 5 6 0 153.71 146.38 3.44 o 6 6 0 0.07 0.42 0.72 o -5 7 0 1.19 0.86 0.62 o -4 7 0 16.84 22.65 1.41 o -3 7 0 5.22 5.70 0.49 o -2 7 0 86.82 84.89 2.38 o -1 7 0 13.54 14.88 0.82 o 0 7 0 146.70 142.75 2.84 o 1 7 0 31.00 32.89 1.19 o 2 7 0 275.58 281.79 3.49 o 3 7 0 84.63 83.88 1.67 o 4 7 0 37.11 35.67 1.80 o 5 7 0 0.01 -0.84 0.69 o 6 7 0 16.93 18.45 1.68 o -4 8 0 0.01 -0.87 0.65 o -3 8 0 67.46 65.54 1.94 o -2 8 0 1.55 2.39 0.53 o -1 8 0 117.88 115.75 2.21 o 0 8 0 185.17 184.78 3.08 o 1 8 0 249.23 246.50 3.83 o 2 8 0 179.79 183.92 3.24 o 3 8 0 9.73 11.76 1.25 o 4 8 0 12.59 12.56 1.28 o 5 8 0 27.84 27.00 1.86 o -2 9 0 44.47 45.63 1.40 o -1 9 0 0.97 1.19 0.59 o 0 9 0 2.40 2.40 0.64 o 1 9 0 14.33 15.33 1.14 o 2 9 0 31.88 31.24 2.49 o 3 9 0 0.48 -0.64 0.57 o 4 9 0 3.85 3.16 1.05 o 0 10 0 89.12 89.18 2.22 o 1 10 0 8.35 7.07 0.95 o -4 -9 1 21.07 20.83 1.61 o -3 -9 1 48.01 49.70 1.71 o -2 -9 1 138.77 132.91 3.97 o -1 -9 1 128.22 130.76 2.71 o 0 -9 1 6.33 6.83 0.83 o 1 -9 1 123.69 121.55 2.48 o 2 -9 1 41.98 40.46 2.58 o -5 -8 1 16.34 17.80 1.99 o -4 -8 1 74.79 76.46 2.62 o -3 -8 1 64.05 65.63 1.91 o -2 -8 1 147.43 150.34 2.88 o -1 -8 1 31.87 26.71 1.29 o 0 -8 1 57.01 57.89 1.60 o 1 -8 1 92.20 87.83 3.12 o 2 -8 1 22.58 24.28 1.37 o 3 -8 1 11.82 12.31 1.09 o 4 -8 1 5.29 4.12 0.84 o -6 -7 1 87.23 81.09 2.96 o -5 -7 1 22.24 23.44 2.22 o -4 -7 1 161.36 148.33 3.69 o -3 -7 1 0.79 1.92 0.52 o -2 -7 1 0.04 0.28 0.40 o -1 -7 1 0.03 -0.58 0.45 o 0 -7 1 274.44 279.56 4.00 o 1 -7 1 34.17 35.03 1.35 o 2 -7 1 0.02 1.07 0.52 o 3 -7 1 159.45 156.77 2.87 o 4 -7 1 6.93 7.83 0.92 o 5 -7 1 33.41 38.68 1.49 o -6 -6 1 12.20 12.85 1.22 o -5 -6 1 82.77 85.60 4.57 o -4 -6 1 3.99 4.77 0.88 o -3 -6 1 31.20 33.99 1.18 o -2 -6 1 153.42 149.57 2.19 o -1 -6 1 63.33 64.71 1.25 o 0 -6 1 3.98 3.63 0.53 o 1 -6 1 0.35 0.59 0.39 o 2 -6 1 17.78 16.79 0.82 o 3 -6 1 4.74 5.08 0.53 o 4 -6 1 130.38 119.95 2.50 o 5 -6 1 8.51 8.16 0.88 o -7 -5 1 3.36 2.35 0.96 o -6 -5 1 105.95 105.49 2.11 o -5 -5 1 0.12 0.78 0.43 o -4 -5 1 48.41 51.54 1.21 o -3 -5 1 149.80 138.16 1.68 o -2 -5 1 282.21 289.71 3.14 o -1 -5 1 7.13 7.25 0.47 o 0 -5 1 210.13 200.91 3.23 o 1 -5 1 4.59 4.26 0.98 o 2 -5 1 267.87 258.48 3.41 o 3 -5 1 36.31 33.02 0.94 o 4 -5 1 283.75 258.51 3.05 o 5 -5 1 77.23 70.47 1.66 o 6 -5 1 16.21 16.49 1.09 o -7 -4 1 84.73 79.87 2.97 o -6 -4 1 16.84 16.23 1.13 o -5 -4 1 37.74 38.35 1.20 o -4 -4 1 248.63 231.46 2.80 o -3 -4 1 1897.61 1928.20 14.67 o -2 -4 1 322.88 345.31 3.05 o -1 -4 1 116.33 110.41 1.56 o 0 -4 1 56.70 56.38 1.30 o 1 -4 1 4.59 3.28 0.35 o 2 -4 1 0.83 0.53 0.21 o 3 -4 1 10.37 5.55 1.63 o 4 -4 1 66.08 60.75 1.24 o 5 -4 1 1.64 0.54 0.50 o 6 -4 1 42.87 37.15 1.29 o -7 -3 1 10.17 12.11 1.07 o -6 -3 1 105.25 108.79 2.42 o -5 -3 1 80.54 82.26 1.95 o -4 -3 1 1731.14 1740.45 18.83 o -3 -3 1 62.50 83.17 1.41 o -2 -3 1 70.65 71.23 1.86 o -1 -3 1 88.44 84.22 1.20 o 0 -3 1 197.09 202.15 2.95 o 1 -3 1 95.66 86.40 1.31 o 2 -3 1 752.56 771.05 13.32 o 3 -3 1 5.48 6.15 0.66 o 4 -3 1 473.48 528.60 5.61 o 5 -3 1 72.86 65.40 1.60 o 6 -3 1 75.19 75.14 1.77 o 7 -3 1 5.89 4.95 0.77 o -7 -2 1 39.17 40.34 1.52 o -6 -2 1 19.67 18.38 1.08 o -5 -2 1 305.01 296.89 4.58 o -4 -2 1 641.38 627.91 7.30 o -3 -2 1 83.61 91.10 1.30 o -2 -2 1 270.95 277.22 3.89 o -1 -2 1 183.67 176.46 2.20 o 0 -2 1 74.64 79.13 1.70 o 1 -2 1 682.04 686.86 7.53 o 2 -2 1 27.22 34.24 0.72 o 3 -2 1 57.10 46.46 1.72 o 5 -2 1 2.28 3.77 0.44 o 6 -2 1 49.51 52.21 1.23 o 7 -2 1 0.14 -0.13 0.43 o -7 -1 1 48.94 48.85 1.57 o -6 -1 1 64.50 64.20 1.67 o -5 -1 1 1313.49 1368.86 15.55 o -4 -1 1 633.78 654.90 12.82 o -3 -1 1 197.45 235.75 3.13 o -2 -1 1 493.75 532.92 6.96 o -1 -1 1 576.56 615.42 7.83 o 0 -1 1 251.72 250.25 3.50 o 1 -1 1 2100.37 2310.16 34.57 o 2 -1 1 176.56 223.13 3.18 o 3 -1 1 3410.73 3880.35 36.63 o 4 -1 1 20.11 4.63 0.81 o 5 -1 1 167.09 173.17 2.39 o 6 -1 1 124.06 126.86 2.34 o 7 -1 1 4.15 5.06 0.65 o -7 0 1 0.01 -0.35 0.46 o -6 0 1 109.48 110.36 2.16 o -5 0 1 102.59 105.61 1.96 o -4 0 1 5.39 2.71 1.05 o -3 0 1 16.31 20.03 0.64 o -2 0 1 9.26 7.08 0.95 o -1 0 1 654.12 704.07 8.75 o 0 0 1 8.43 7.05 0.34 o 1 0 1 91.49 97.45 1.45 o 2 0 1 1979.15 2039.01 27.35 o 3 0 1 37.38 30.22 0.86 o 4 0 1 4.18 8.31 0.65 o 5 0 1 9.38 9.13 0.80 o 6 0 1 67.89 69.24 1.70 o 7 0 1 2.24 2.67 0.62 o -7 1 1 94.46 101.16 1.96 o -6 1 1 22.50 23.53 0.96 o -5 1 1 211.24 214.26 2.49 o -4 1 1 12.45 13.33 0.56 o -3 1 1 176.24 199.20 1.93 o -1 1 1 210.22 215.67 3.79 o 0 1 1 0.04 -0.53 0.26 o 1 1 1 291.94 312.78 4.15 o 2 1 1 503.49 560.08 6.38 o 3 1 1 0.82 0.04 0.25 o 4 1 1 3.82 5.54 0.63 o 5 1 1 423.64 431.12 5.63 o 6 1 1 18.95 21.05 1.12 o 7 1 1 121.34 129.67 2.73 o 8 1 1 25.14 30.38 1.52 o -7 2 1 9.11 9.56 0.97 o -6 2 1 65.23 64.87 1.41 o -5 2 1 5.21 6.39 0.59 o -4 2 1 29.61 25.94 0.70 o -3 2 1 31.71 30.25 2.17 o -2 2 1 307.34 305.36 3.99 o -1 2 1 1305.60 1389.84 14.69 o 0 2 1 16.05 21.15 1.38 o 1 2 1 1922.72 2115.50 21.91 o 2 2 1 204.13 198.79 3.11 o 3 2 1 18.33 15.71 0.57 o 4 2 1 145.44 151.98 2.15 o 5 2 1 42.43 41.77 2.08 o 6 2 1 54.53 53.84 1.62 o 7 2 1 0.47 -0.38 0.54 o -7 3 1 2.98 2.52 0.58 o -6 3 1 51.65 51.11 1.37 o -5 3 1 82.41 80.71 1.58 o -4 3 1 5.64 8.30 0.55 o -3 3 1 1016.84 1091.23 12.10 o -2 3 1 960.00 1096.74 12.04 o -1 3 1 1023.05 1042.97 10.15 o 1 3 1 915.33 972.12 9.49 o 2 3 1 6.49 12.92 0.43 o 3 3 1 341.98 383.48 3.40 o 4 3 1 182.17 188.38 2.58 o 5 3 1 751.89 778.31 8.26 o 6 3 1 8.46 7.47 0.83 o 7 3 1 110.81 112.15 2.63 o -6 4 1 49.22 47.25 1.29 o -5 4 1 12.48 13.76 0.73 o -4 4 1 210.70 211.43 3.20 o -3 4 1 9.77 13.32 0.68 o -2 4 1 232.29 234.51 2.57 o -1 4 1 291.83 304.57 3.64 o 0 4 1 0.75 1.06 0.20 o 1 4 1 0.16 0.69 0.22 o 2 4 1 4.54 4.34 0.49 o 3 4 1 25.30 26.56 0.61 o 4 4 1 359.47 352.66 4.22 o 5 4 1 67.33 62.10 1.49 o 6 4 1 128.58 120.09 2.64 o 7 4 1 0.05 0.61 0.63 o -6 5 1 22.68 24.88 3.70 o -5 5 1 63.68 61.20 1.37 o -4 5 1 185.48 193.74 3.59 o -3 5 1 166.77 177.07 2.82 o -2 5 1 719.26 741.91 7.34 o -1 5 1 51.01 49.24 1.55 o 0 5 1 102.49 102.53 1.99 o 1 5 1 49.05 47.64 1.01 o 2 5 1 149.17 157.52 2.08 o 3 5 1 28.61 25.07 0.77 o 4 5 1 1163.82 1185.37 13.24 o 5 5 1 42.11 41.81 1.43 o 6 5 1 101.92 100.67 2.45 o 7 5 1 1.32 0.36 0.86 o -5 6 1 7.44 9.46 1.32 o -4 6 1 7.37 5.14 0.63 o -3 6 1 113.16 114.02 2.20 o -2 6 1 1.67 1.92 0.37 o -1 6 1 1.56 2.12 0.40 o 0 6 1 0.24 0.55 0.37 o 1 6 1 42.29 44.61 1.24 o 2 6 1 2.61 3.72 0.45 o 3 6 1 1140.06 1146.93 11.40 o 4 6 1 5.30 4.23 0.84 o 5 6 1 122.24 120.72 3.30 o 6 6 1 7.50 10.28 1.13 o -5 7 1 24.77 20.97 1.62 o -4 7 1 161.12 154.10 2.84 o -3 7 1 6.75 5.88 0.71 o -2 7 1 19.87 20.52 0.83 o -1 7 1 0.02 -0.11 0.37 o 0 7 1 90.07 95.43 1.88 o 1 7 1 0.15 -0.04 0.40 o 2 7 1 308.60 305.48 3.67 o 3 7 1 131.19 128.55 2.12 o 4 7 1 0.96 1.68 0.61 o 5 7 1 16.09 14.34 1.38 o 6 7 1 76.42 72.69 2.77 o -4 8 1 48.87 43.34 1.20 o -3 8 1 19.02 18.63 1.56 o -2 8 1 0.00 -0.40 0.43 o -1 8 1 0.54 1.23 0.48 o 0 8 1 3.37 2.96 0.59 o 1 8 1 25.52 26.46 1.21 o 2 8 1 91.44 96.77 2.19 o 3 8 1 21.15 19.94 1.06 o 4 8 1 15.88 15.21 1.13 o 5 8 1 26.37 23.65 1.95 o -2 9 1 6.93 9.03 0.78 o -1 9 1 2.04 3.56 0.64 o 0 9 1 68.87 70.99 1.82 o 1 9 1 1.29 1.51 0.64 o 2 9 1 15.24 12.97 1.05 o 3 9 1 0.01 -0.68 0.47 o 4 9 1 52.98 54.40 1.85 o 0 10 1 3.47 3.16 0.73 o 1 10 1 0.96 1.79 0.82 o 2 10 1 30.81 29.34 1.53 o -3 -9 2 27.06 26.95 1.87 o -2 -9 2 6.70 5.32 0.92 o -1 -9 2 23.39 24.89 1.38 o 0 -9 2 84.93 86.04 2.13 o 1 -9 2 198.12 195.09 3.40 o 2 -9 2 11.45 9.81 1.05 o -5 -8 2 6.77 6.05 1.51 o -4 -8 2 81.96 76.49 2.68 o -3 -8 2 1.39 2.60 0.67 o -2 -8 2 57.08 57.39 1.40 o -1 -8 2 3.25 2.96 0.66 o 0 -8 2 49.08 49.00 1.52 o 1 -8 2 158.13 161.19 2.86 o 2 -8 2 9.91 9.41 0.82 o 3 -8 2 16.31 17.16 1.26 o -6 -7 2 5.84 6.92 1.30 o -5 -7 2 93.65 86.78 4.92 o -4 -7 2 0.17 1.84 0.79 o -3 -7 2 8.01 8.13 0.92 o -2 -7 2 11.11 11.61 0.94 o -1 -7 2 18.31 17.98 1.02 o 0 -7 2 0.33 -0.17 0.44 o 1 -7 2 5.77 5.88 0.93 o 2 -7 2 192.63 192.99 3.04 o 3 -7 2 75.38 77.42 1.70 o 4 -7 2 31.70 29.98 1.04 o 5 -7 2 35.13 36.97 1.59 o -6 -6 2 73.99 70.20 4.47 o -5 -6 2 37.70 37.27 1.64 o -4 -6 2 38.88 37.86 1.75 o -3 -6 2 16.57 17.01 1.05 o -2 -6 2 188.10 181.40 2.53 o -1 -6 2 151.77 149.79 2.13 o 0 -6 2 778.62 781.45 12.66 o 1 -6 2 132.95 126.34 2.18 o 2 -6 2 72.67 72.78 1.56 o 3 -6 2 123.86 121.52 2.12 o 4 -6 2 4.30 4.61 0.63 o 5 -6 2 42.40 37.49 3.04 o -7 -5 2 206.97 208.06 5.16 o -6 -5 2 11.01 9.45 1.27 o -5 -5 2 66.36 61.75 1.40 o -4 -5 2 8.15 10.19 0.64 o -3 -5 2 195.62 190.72 2.25 o -2 -5 2 53.40 54.11 1.47 o 0 -5 2 55.87 51.64 1.93 o 1 -5 2 23.71 28.42 1.06 o 2 -5 2 94.77 92.26 1.69 o 3 -5 2 5.05 4.43 0.52 o 4 -5 2 47.10 44.87 1.18 o 5 -5 2 9.94 8.28 0.58 o 6 -5 2 58.70 65.57 1.78 o -7 -4 2 30.79 28.40 1.38 o -6 -4 2 4.38 4.51 0.67 o -5 -4 2 156.21 148.50 2.18 o -4 -4 2 38.15 37.12 1.02 o -3 -4 2 607.33 582.19 5.69 o -2 -4 2 21.23 23.71 0.61 o -1 -4 2 1698.06 1712.94 13.90 o 0 -4 2 21.22 28.13 0.76 o 1 -4 2 312.38 310.14 3.88 o 3 -4 2 66.33 63.34 1.31 o 4 -4 2 44.87 42.51 0.99 o 5 -4 2 7.48 11.27 0.73 o 6 -4 2 27.29 33.17 1.97 o -7 -3 2 15.84 16.35 1.19 o -6 -3 2 2.88 2.90 0.65 o -5 -3 2 0.02 0.41 0.45 o -4 -3 2 7.30 7.20 0.59 o -3 -3 2 3.29 3.08 0.39 o -2 -3 2 168.26 173.13 3.45 o -1 -3 2 269.43 298.55 2.76 o 0 -3 2 58.80 53.28 0.93 o 1 -3 2 22.16 22.54 0.68 o 2 -3 2 142.87 126.95 1.68 o 3 -3 2 10.73 7.38 0.82 o 4 -3 2 85.04 90.60 1.52 o 5 -3 2 131.13 123.49 1.94 o 6 -3 2 71.98 63.96 1.38 o 7 -3 2 1.65 1.20 0.68 o -7 -2 2 0.41 -0.46 0.51 o -6 -2 2 198.73 195.76 3.32 o -5 -2 2 106.37 109.20 2.18 o -4 -2 2 95.17 97.17 1.90 o -3 -2 2 285.98 298.50 3.10 o -2 -2 2 1809.74 1930.19 15.44 o -1 -2 2 1335.70 1363.61 12.99 o 0 -2 2 251.76 257.66 3.02 o 1 -2 2 1176.99 1113.67 18.92 o 2 -2 2 4.71 5.53 0.31 o 3 -2 2 376.87 375.87 4.06 o 4 -2 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