#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/88/2208827.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_2208827_Fobs loop_ _publ_author_name 'Zhang, Huan-Xia' 'Qin, Da-Bin' 'Jing, Lin-Hai' 'Gu, Shao-Jin' 'Mao, Zhi-Hua' _publ_section_title ; 6-Bromopyridine-2-carbaldehyde ; _journal_coeditor_code CI2041 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1715 _journal_page_last o1716 _journal_volume 62 _journal_year 2006 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yab' _symmetry_space_group_name_H-M 'P 1 21/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.570 _cell_angle_gamma 90.000 _cell_length_a 6.9081 _cell_length_b 6.2900 _cell_length_c 15.0597 _exptl_crystal_F_000 360.00 _reflns_d_resolution_high 0.8278 _[local]_cod_data_source_file ci2041Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' J710 in p21/a' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.07 _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' '-x, -y, -z' 'x-1/2, -y-1/2, 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 11896.22 12536.51 50.42 o 4 0 0 3711.48 3716.66 34.43 o 6 0 0 1402.94 1357.56 30.00 o 8 0 0 10.10 0.01 25.41 o 1 1 0 550.95 534.83 7.91 o 2 1 0 10515.84 11330.28 50.53 o 3 1 0 1939.27 1830.39 21.73 o 4 1 0 1870.05 1872.36 24.79 o 5 1 0 471.31 413.52 17.18 o 6 1 0 4.43 9.96 17.70 o 7 1 0 7.67 0.01 20.35 o 8 1 0 40.86 68.15 14.39 o 0 2 0 431.71 447.61 9.70 o 1 2 0 11871.89 11979.23 36.50 o 2 2 0 338.63 338.83 9.75 o 3 2 0 21.40 14.43 13.02 o 4 2 0 19.21 32.24 14.43 o 5 2 0 621.13 677.19 19.66 o 6 2 0 9.86 19.45 16.79 o 7 2 0 87.99 102.49 14.34 o 8 2 0 3.18 0.01 23.21 o 1 3 0 564.06 627.66 13.58 o 2 3 0 537.15 499.14 14.01 o 3 3 0 640.16 628.28 15.93 o 4 3 0 726.63 717.99 19.97 o 5 3 0 1.78 3.51 17.40 o 6 3 0 95.48 28.21 23.36 o 7 3 0 21.70 16.90 22.76 o 0 4 0 214.34 209.46 11.61 o 1 4 0 1147.36 1227.46 21.73 o 2 4 0 151.79 141.38 11.01 o 3 4 0 65.45 69.28 11.43 o 4 4 0 8.40 0.01 18.70 o 5 4 0 40.21 35.78 20.74 o 6 4 0 6.66 0.01 22.17 o 7 4 0 16.66 0.01 24.04 o 1 5 0 289.44 276.47 14.83 o 2 5 0 153.74 146.04 13.14 o 3 5 0 701.34 659.99 22.69 o 4 5 0 69.14 34.58 21.35 o 5 5 0 80.14 62.22 14.06 o 6 5 0 2.17 8.79 21.17 o 0 6 0 499.96 527.65 19.57 o 1 6 0 137.99 136.01 13.59 o 2 6 0 147.72 171.51 14.49 o 3 6 0 2.99 0.01 22.71 o 4 6 0 1.06 0.01 24.33 o 5 6 0 42.32 27.71 24.59 o 1 7 0 7.27 14.57 22.74 o 2 7 0 13.93 21.37 23.29 o 3 7 0 16.40 0.01 25.60 o -8 0 1 225.95 205.12 18.33 o -6 0 1 284.75 328.61 18.58 o -4 0 1 3962.79 3931.01 24.58 o 0 0 1 3217.32 2379.07 9.84 o 2 0 1 7695.65 8244.17 38.33 o 4 0 1 2165.96 2149.62 26.82 o 6 0 1 64.45 18.62 22.61 o 8 0 1 6.51 28.89 21.85 o -8 1 1 3.11 14.31 21.22 o -7 1 1 19.57 0.01 20.57 o -6 1 1 440.99 423.13 26.41 o -5 1 1 355.75 352.43 14.51 o -4 1 1 1079.22 1121.16 20.02 o -3 1 1 1048.99 1032.54 16.09 o -2 1 1 823.46 851.92 12.27 o -1 1 1 234.10 238.87 5.89 o 0 1 1 7218.77 5949.12 24.54 o 1 1 1 2276.00 2429.63 16.97 o 2 1 1 1134.83 1075.92 14.27 o 3 1 1 3385.03 3324.04 29.02 o 4 1 1 9.99 17.05 12.27 o 5 1 1 256.41 215.55 12.78 o 6 1 1 22.56 6.06 18.56 o 7 1 1 12.98 16.14 20.06 o 8 1 1 2.11 0.01 23.37 o -8 2 1 0.11 0.01 24.84 o -7 2 1 89.67 99.72 16.13 o -6 2 1 31.00 34.14 17.92 o -5 2 1 0.41 0.01 17.56 o -4 2 1 25.89 11.51 15.56 o -3 2 1 3044.21 3137.49 39.41 o -2 2 1 1161.45 1145.52 16.07 o -1 2 1 8058.76 8614.76 29.30 o 0 2 1 4366.22 4203.42 18.63 o 1 2 1 408.92 429.80 9.94 o 2 2 1 142.18 139.91 7.93 o 3 2 1 767.22 740.31 15.94 o 4 2 1 293.39 274.83 12.43 o 5 2 1 400.24 399.61 17.64 o 6 2 1 74.38 87.51 11.73 o 7 2 1 18.52 14.35 21.73 o -7 3 1 8.37 10.24 21.22 o -6 3 1 28.07 2.74 20.92 o -5 3 1 116.19 114.19 12.43 o -4 3 1 741.19 736.35 19.34 o -3 3 1 6.38 10.14 13.50 o -2 3 1 1628.14 1585.44 21.89 o -1 3 1 690.58 777.56 14.82 o 0 3 1 330.96 298.37 10.31 o 1 3 1 360.62 382.11 11.35 o 2 3 1 4627.51 4700.91 37.48 o 3 3 1 32.19 18.19 15.11 o 4 3 1 1092.79 1104.10 23.25 o 5 3 1 47.85 47.23 10.67 o 6 3 1 0.88 0.01 20.96 o 7 3 1 1.02 19.27 19.11 o -7 4 1 14.59 0.01 23.72 o -6 4 1 5.94 9.70 20.47 o -5 4 1 12.75 21.96 17.45 o -4 4 1 11.52 11.31 18.47 o -3 4 1 310.99 307.38 14.47 o -2 4 1 260.71 239.39 12.53 o -1 4 1 2109.87 2196.10 27.76 o 0 4 1 1182.52 1340.41 21.94 o 1 4 1 817.94 857.00 18.77 o 2 4 1 122.56 134.34 10.58 o 3 4 1 65.14 56.70 11.84 o 4 4 1 92.78 60.39 22.02 o 5 4 1 168.34 190.98 15.62 o 6 4 1 48.63 32.37 22.53 o 7 4 1 16.96 9.66 24.64 o -6 5 1 14.31 31.86 21.94 o -5 5 1 192.81 186.38 16.61 o -4 5 1 64.61 57.92 12.24 o -3 5 1 373.48 384.11 18.40 o -2 5 1 6.13 13.33 18.16 o -1 5 1 22.97 0.01 20.70 o 0 5 1 83.03 62.14 12.52 o 1 5 1 1047.44 1022.05 23.33 o 2 5 1 168.24 179.81 14.41 o 3 5 1 461.03 448.80 18.66 o 4 5 1 42.64 6.50 22.41 o 5 5 1 2.14 0.01 24.43 o 6 5 1 0.16 0.01 21.84 o -5 6 1 0.13 0.01 25.32 o -4 6 1 4.37 0.01 25.74 o -3 6 1 71.57 71.61 13.13 o -2 6 1 293.25 273.63 17.32 o -1 6 1 81.52 45.71 15.54 o 0 6 1 502.17 516.74 19.83 o 1 6 1 12.60 0.01 21.54 o 2 6 1 40.69 0.01 23.51 o 3 6 1 69.96 0.01 25.51 o 4 6 1 63.87 22.61 25.33 o 5 6 1 1.92 0.01 24.71 o -3 7 1 37.51 28.27 25.11 o -2 7 1 21.39 24.00 22.76 o -1 7 1 6.50 0.01 25.25 o 0 7 1 0.42 0.01 25.09 o 1 7 1 41.98 19.69 25.63 o 2 7 1 43.21 27.85 25.34 o 3 7 1 71.34 53.06 26.70 o -8 0 2 4.23 0.01 24.54 o -6 0 2 182.97 148.43 21.73 o -4 0 2 1976.98 1947.94 31.53 o -2 0 2 2855.16 3132.12 25.32 o 0 0 2 135.08 113.53 3.20 o 2 0 2 991.98 992.31 13.62 o 4 0 2 1211.66 1217.29 20.59 o 6 0 2 122.64 125.96 13.17 o 8 0 2 1.95 0.01 23.09 o -8 1 2 21.62 37.75 21.97 o -7 1 2 16.33 0.01 22.06 o -6 1 2 31.31 51.07 17.92 o -5 1 2 507.10 510.04 17.39 o -4 1 2 27.49 2.23 13.80 o -3 1 2 1157.36 1207.62 17.48 o -2 1 2 7.56 5.29 9.43 o -1 1 2 725.54 823.83 12.43 o 0 1 2 1275.40 1126.05 10.92 o 1 1 2 11523.89 13178.36 177.12 o 2 1 2 2367.36 2510.00 22.05 o 3 1 2 2830.60 2778.56 27.09 o 4 1 2 56.95 45.42 8.09 o 5 1 2 12.17 38.19 18.69 o 6 1 2 32.48 33.75 17.57 o 7 1 2 76.84 76.29 13.89 o 8 1 2 3.12 16.63 21.32 o -8 2 2 12.03 16.03 22.03 o -7 2 2 4.86 33.38 12.05 o -6 2 2 2.92 0.01 18.29 o -5 2 2 129.82 154.65 14.15 o -4 2 2 532.64 517.54 16.20 o -3 2 2 1977.73 1886.87 28.24 o -2 2 2 1695.16 1751.57 19.94 o -1 2 2 2784.71 3062.37 26.06 o 0 2 2 23.39 25.82 10.40 o 1 2 2 28.77 30.19 6.07 o 2 2 2 270.67 290.73 10.38 o 3 2 2 977.62 926.12 17.34 o 4 2 2 184.33 166.15 10.37 o 5 2 2 408.25 391.89 16.59 o 6 2 2 43.33 52.52 10.84 o 7 2 2 13.03 19.78 19.81 o -7 3 2 2.35 0.01 22.28 o -6 3 2 187.81 182.92 24.58 o -5 3 2 3.61 0.01 18.89 o -4 3 2 858.34 875.69 21.07 o -3 3 2 24.08 9.17 15.08 o -2 3 2 53.34 54.49 13.90 o -1 3 2 0.06 2.88 11.69 o 0 3 2 4783.87 4368.11 34.27 o 1 3 2 9.38 0.00 13.36 o 2 3 2 3411.67 3572.62 33.23 o 3 3 2 1.57 0.01 15.31 o 4 3 2 145.79 135.38 13.17 o 5 3 2 0.05 0.01 18.06 o 6 3 2 59.77 14.73 23.56 o 7 3 2 0.12 20.67 19.17 o -7 4 2 6.53 0.01 24.48 o -6 4 2 15.05 0.01 23.89 o -5 4 2 47.49 50.66 18.97 o -4 4 2 70.14 67.49 19.91 o -3 4 2 931.84 944.34 23.05 o -2 4 2 703.81 733.88 19.53 o -1 4 2 1027.82 1052.07 22.45 o 0 4 2 263.09 250.88 13.06 o 1 4 2 0.12 0.01 16.72 o 2 4 2 35.36 42.95 11.41 o 3 4 2 350.68 325.72 15.37 o 4 4 2 141.03 141.16 14.01 o 5 4 2 153.66 159.11 16.18 o 6 4 2 26.81 3.71 22.13 o -6 5 2 17.06 5.80 23.84 o -5 5 2 92.71 76.70 24.74 o -4 5 2 25.10 27.94 20.21 o -3 5 2 21.84 19.14 11.32 o -2 5 2 19.80 6.35 19.25 o -1 5 2 341.64 418.36 16.41 o 0 5 2 374.74 368.14 17.07 o 1 5 2 880.12 937.63 22.32 o 2 5 2 214.16 225.72 14.48 o 3 5 2 224.24 218.28 15.06 o 4 5 2 0.22 29.68 17.71 o 5 5 2 0.15 0.01 21.88 o 6 5 2 9.41 17.35 22.21 o -5 6 2 8.98 4.76 24.23 o -4 6 2 83.35 55.19 26.32 o -3 6 2 3.08 0.01 21.34 o -2 6 2 572.00 567.41 21.91 o -1 6 2 11.07 0.01 21.80 o 0 6 2 200.88 198.10 17.30 o 1 6 2 9.69 2.31 20.78 o 2 6 2 117.99 106.58 15.05 o 3 6 2 2.08 0.01 21.15 o 4 6 2 179.42 172.20 18.35 o -3 7 2 16.55 5.91 24.94 o -2 7 2 12.89 0.01 24.75 o -1 7 2 52.54 67.87 15.56 o 0 7 2 74.64 57.87 26.37 o 1 7 2 193.56 188.62 19.96 o 2 7 2 130.22 125.38 16.71 o 3 7 2 43.06 26.47 27.69 o -8 0 3 0.91 0.01 24.17 o -6 0 3 71.16 40.80 19.91 o -4 0 3 1788.23 1706.18 28.85 o -2 0 3 3159.54 3294.61 27.12 o 0 0 3 341.18 284.48 5.89 o 2 0 3 3811.07 4130.13 28.24 o 4 0 3 1309.38 1309.87 22.30 o 6 0 3 62.01 40.73 11.28 o 8 0 3 2.17 25.70 22.31 o -8 1 3 0.67 10.91 21.92 o -7 1 3 89.21 75.01 21.75 o -6 1 3 67.79 52.34 19.23 o -5 1 3 462.64 490.87 22.39 o -4 1 3 60.10 68.32 8.18 o -3 1 3 99.95 109.43 12.02 o -2 1 3 1706.09 1843.65 21.93 o -1 1 3 9501.45 9993.85 139.33 o 0 1 3 4346.19 3933.61 22.66 o 1 1 3 8101.87 8714.23 137.01 o 2 1 3 147.31 164.46 7.25 o 3 1 3 96.35 90.26 7.56 o 4 1 3 84.68 81.99 9.12 o 5 1 3 242.11 246.28 13.14 o 6 1 3 40.26 21.96 19.46 o 7 1 3 47.88 69.61 13.24 o -8 2 3 0.38 0.01 22.13 o -7 2 3 0.03 13.60 20.06 o -6 2 3 20.07 0.01 18.82 o -5 2 3 270.80 286.71 20.96 o -4 2 3 216.37 205.70 12.28 o -3 2 3 2077.06 2107.53 30.87 o -2 2 3 807.98 826.44 17.74 o -1 2 3 1075.33 1195.23 18.62 o 0 2 3 271.24 268.59 8.97 o 1 2 3 681.45 672.79 12.17 o 2 2 3 787.54 790.40 14.47 o 3 2 3 1680.03 1740.48 24.59 o 4 2 3 646.49 609.45 17.44 o 5 2 3 283.23 301.12 17.05 o 6 2 3 16.72 5.80 18.04 o 7 2 3 3.32 0.01 21.56 o -7 3 3 0.35 0.01 21.14 o -6 3 3 187.08 209.16 25.00 o -5 3 3 2.28 0.01 18.93 o -4 3 3 131.44 133.83 12.99 o -3 3 3 3.63 2.21 14.19 o -2 3 3 1041.36 1081.79 24.37 o -1 3 3 9.10 0.00 13.95 o 0 3 3 6594.89 5896.95 40.62 o 1 3 3 1.63 6.63 11.94 o 2 3 3 2201.76 2284.52 27.10 o 3 3 3 3.31 0.01 15.25 o 4 3 3 72.93 106.65 11.50 o 5 3 3 0.05 0.01 18.23 o 6 3 3 179.96 202.17 15.39 o 7 3 3 0.84 0.01 21.99 o -7 4 3 0.46 6.54 23.81 o -6 4 3 0.75 14.40 18.88 o -5 4 3 94.08 66.27 22.05 o -4 4 3 126.63 138.04 12.15 o -3 4 3 606.39 607.45 25.55 o -2 4 3 513.31 554.73 22.84 o -1 4 3 431.83 437.74 21.49 o 0 4 3 157.58 125.09 13.69 o 1 4 3 145.40 138.89 11.55 o 2 4 3 194.66 183.01 11.65 o 3 4 3 819.68 876.28 22.15 o 4 4 3 226.00 221.40 16.22 o 5 4 3 189.11 166.69 14.72 o 6 4 3 15.11 36.68 12.81 o -6 5 3 8.64 0.01 23.63 o -5 5 3 65.26 55.12 14.79 o -4 5 3 10.45 23.21 19.10 o -3 5 3 0.54 0.01 19.66 o -2 5 3 277.70 285.36 23.02 o -1 5 3 819.25 888.71 28.75 o 0 5 3 213.51 173.15 15.44 o 1 5 3 1352.09 1324.41 26.59 o 2 5 3 0.92 8.01 18.70 o 3 5 3 64.00 66.77 12.00 o 4 5 3 15.56 12.02 20.02 o 5 5 3 93.86 89.46 14.54 o -5 6 3 2.03 10.78 23.33 o -4 6 3 181.39 185.87 18.35 o -3 6 3 0.23 0.01 21.50 o -2 6 3 159.64 160.09 15.60 o -1 6 3 21.11 22.88 20.22 o 0 6 3 25.94 0.01 21.68 o 1 6 3 8.33 13.65 20.62 o 2 6 3 201.51 206.52 15.35 o 3 6 3 5.27 3.66 21.08 o 4 6 3 69.94 53.87 25.26 o -3 7 3 18.07 16.69 24.20 o -2 7 3 31.98 59.77 13.02 o -1 7 3 141.65 138.47 27.32 o 0 7 3 147.41 142.18 16.82 o 1 7 3 79.29 68.30 14.40 o 2 7 3 27.56 18.99 23.68 o -8 0 4 0.01 2.29 21.70 o -6 0 4 146.69 153.76 21.21 o -4 0 4 1141.31 1112.20 26.10 o -2 0 4 820.34 803.08 16.58 o 0 0 4 775.55 640.56 9.81 o 2 0 4 5037.26 5465.40 34.49 o 4 0 4 1331.72 1345.69 22.98 o 6 0 4 0.02 0.01 18.19 o -8 1 4 5.52 0.01 23.58 o -7 1 4 49.18 71.95 20.79 o -6 1 4 16.29 44.30 16.46 o -5 1 4 6.99 17.05 16.53 o -4 1 4 48.05 4.73 14.91 o -3 1 4 1196.35 1238.77 24.62 o -2 1 4 684.46 709.76 16.12 o -1 1 4 5905.27 5934.81 36.32 o 0 1 4 1283.84 1128.06 13.47 o 1 1 4 2677.16 2932.43 23.23 o 2 1 4 217.16 228.27 8.76 o 3 1 4 26.30 22.39 12.78 o 4 1 4 122.18 135.13 9.99 o 5 1 4 398.29 389.51 17.34 o 6 1 4 59.32 74.19 10.83 o 7 1 4 82.28 66.39 15.04 o -7 2 4 6.33 5.60 19.99 o -6 2 4 53.38 24.76 20.24 o -5 2 4 288.53 278.20 21.89 o -4 2 4 655.15 642.22 24.20 o -3 2 4 1152.32 1223.71 25.17 o -2 2 4 100.51 88.91 12.31 o -1 2 4 225.40 262.73 12.90 o 0 2 4 2371.40 2406.41 22.42 o 1 2 4 1465.76 1481.97 18.10 o 2 2 4 1569.94 1652.79 21.21 o 3 2 4 2325.41 2454.70 29.34 o 4 2 4 38.87 15.34 17.02 o 5 2 4 282.41 262.93 14.74 o 6 2 4 5.57 0.01 19.87 o 7 2 4 1.01 8.72 21.63 o -7 3 4 0.06 11.50 19.82 o -6 3 4 83.06 78.35 24.18 o -5 3 4 3.33 0.79 17.85 o -4 3 4 131.02 136.23 19.75 o -3 3 4 9.62 0.01 15.25 o -2 3 4 4209.42 4555.51 45.15 o -1 3 4 5.05 4.08 12.45 o 0 3 4 3785.26 3614.36 31.87 o 1 3 4 12.03 4.12 13.91 o 2 3 4 1.12 0.01 14.75 o 3 3 4 29.40 21.13 15.62 o 4 3 4 452.82 402.92 17.76 o 5 3 4 4.48 0.01 18.32 o 6 3 4 118.74 104.22 14.42 o 7 3 4 0.49 1.75 22.37 o -7 4 4 3.00 0.01 24.51 o -6 4 4 5.22 13.53 22.05 o -5 4 4 209.77 222.41 24.44 o -3 4 4 609.98 626.18 26.97 o -2 4 4 315.89 337.57 21.74 o -1 4 4 18.30 34.50 8.89 o 0 4 4 15.17 2.11 17.02 o 1 4 4 1714.80 1795.38 26.73 o 2 4 4 437.62 455.21 16.25 o 3 4 4 846.07 885.99 24.06 o 4 4 4 256.07 278.40 16.09 o 5 4 4 5.69 17.80 18.68 o 6 4 4 22.56 0.01 24.04 o -6 5 4 0.33 10.01 22.25 o -5 5 4 20.01 23.47 21.66 o -4 5 4 56.56 72.64 20.93 o -3 5 4 423.98 459.55 27.31 o -2 5 4 155.63 167.56 21.23 o -1 5 4 1693.84 1764.07 39.00 o 0 5 4 63.94 55.72 13.18 o 1 5 4 187.23 227.00 13.82 o 2 5 4 14.57 29.67 18.94 o 3 5 4 246.53 216.49 16.83 o 4 5 4 64.38 33.03 22.63 o 5 5 4 115.25 141.89 15.59 o -4 6 4 66.13 39.44 25.70 o -3 6 4 15.73 25.24 21.54 o -2 6 4 42.04 37.02 13.04 o -1 6 4 1.51 11.53 10.94 o 0 6 4 55.37 58.22 13.20 o 1 6 4 9.56 2.89 21.93 o 2 6 4 322.16 345.88 19.10 o 3 6 4 2.92 0.01 23.43 o 4 6 4 89.62 102.30 14.36 o -2 7 4 63.60 74.18 25.84 o -1 7 4 118.28 133.96 26.66 o 0 7 4 84.51 83.68 15.02 o 1 7 4 22.47 15.22 23.96 o 2 7 4 0.48 0.01 24.53 o -8 0 5 4.27 27.78 20.93 o -6 0 5 276.86 289.21 24.39 o -4 0 5 1355.07 1378.77 28.67 o -2 0 5 10.01 19.92 5.64 o 0 0 5 9094.61 8675.38 122.32 o 2 0 5 5831.34 6238.58 39.63 o 4 0 5 112.34 102.32 11.27 o 6 0 5 49.70 39.89 12.21 o -8 1 5 4.83 0.01 22.92 o -7 1 5 25.49 9.39 22.92 o -6 1 5 5.53 0.01 18.77 o -5 1 5 5.54 7.10 16.52 o -4 1 5 219.15 203.88 17.69 o -3 1 5 2160.91 2316.36 22.49 o 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