#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/95/2219536.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_2219536_Fobs loop_ _publ_author_name 'Ramachandran, R.' 'Aridoss, G.' 'Velmurugan, D.' 'Kabilan, S.' 'Jeong, Y. T.' _publ_section_title ; 1-Bromoacetyl-2,6-bis(4-methoxyphenyl)-3,5-dimethylpiperidin-4-one ; _journal_coeditor_code CI2672 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2009 _journal_page_last o2010 _journal_volume 64 _journal_year 2008 _space_group_IT_number 9 _symmetry_space_group_name_Hall 'C -2yc' _symmetry_space_group_name_H-M 'C 1 c 1' _cell_angle_alpha 90.000 _cell_angle_beta 132.930 _cell_angle_gamma 90.000 _cell_length_a 12.9487 _cell_length_b 25.2882 _cell_length_c 8.9701 _exptl_crystal_F_000 952.00 _reflns_d_resolution_high 0.6860 _[local]_cod_data_source_file ci2672Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' CI2672 Cc R = 0.04' _shelx_refln_list_code 4 _shelx_F_calc_maximum 208.44 _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+1/2' 'x+1/2, y+1/2, 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 13 1 -13 37.96 47.81 7.38 o 12 2 -13 86.13 85.08 8.83 o 14 2 -13 32.50 32.13 15.78 o 13 3 -13 95.11 101.77 13.87 o 8 0 -12 72.96 93.00 16.09 o 10 0 -12 358.50 384.82 21.06 o 12 0 -12 35.77 32.16 10.32 o 14 0 -12 184.82 173.18 12.69 o 16 0 -12 121.63 120.33 11.48 o 7 1 -12 44.02 48.12 13.74 o 9 1 -12 143.52 162.66 11.23 o 11 1 -12 58.72 67.50 11.47 o 13 1 -12 6.48 19.61 7.54 o 15 1 -12 78.92 87.92 21.57 o 17 1 -12 32.59 33.25 9.14 o 8 2 -12 0.29 5.90 10.66 o 10 2 -12 18.28 31.43 8.72 o 12 2 -12 17.56 12.36 6.91 o 14 2 -12 9.60 5.91 10.54 o 16 2 -12 9.07 20.75 16.32 o 7 3 -12 54.43 58.58 14.03 o 9 3 -12 25.45 38.23 9.84 o 11 3 -12 8.43 2.75 7.56 o 13 3 -12 63.46 56.59 11.88 o 15 3 -12 44.83 47.76 11.94 o 17 3 -12 9.98 -5.57 19.20 o 8 4 -12 94.78 101.66 11.57 o 10 4 -12 171.91 189.38 10.55 o 12 4 -12 24.00 36.67 12.76 o 14 4 -12 15.96 12.57 12.05 o 16 4 -12 82.54 123.33 15.88 o 7 5 -12 71.95 99.33 11.91 o 9 5 -12 52.15 66.77 9.97 o 11 5 -12 158.52 161.79 10.75 o 13 5 -12 19.42 16.23 12.37 o 15 5 -12 134.75 148.12 14.59 o 8 6 -12 6.12 16.45 9.69 o 10 6 -12 81.05 77.06 10.32 o 12 6 -12 38.78 50.10 13.84 o 14 6 -12 85.50 74.34 21.78 o 16 6 -12 44.89 57.78 33.00 o 9 7 -12 6.85 14.65 9.66 o 11 7 -12 14.34 20.17 14.29 o 13 7 -12 97.78 78.84 14.39 o 15 7 -12 1.29 2.91 14.00 o 8 8 -12 33.91 35.40 10.87 o 10 8 -12 74.17 81.74 8.87 o 12 8 -12 101.22 115.44 21.38 o 14 8 -12 9.62 12.30 13.86 o 16 8 -12 5.24 3.25 21.64 o 9 9 -12 29.83 35.84 10.43 o 11 9 -12 86.22 85.30 19.41 o 13 9 -12 37.43 62.07 15.50 o 15 9 -12 33.34 25.81 29.79 o 8 10 -12 13.12 13.92 11.25 o 10 10 -12 24.80 24.54 8.84 o 12 10 -12 72.74 100.65 16.47 o 14 10 -12 9.84 -18.76 20.73 o 9 11 -12 10.85 8.38 9.86 o 11 11 -12 10.42 20.09 37.94 o 13 11 -12 31.51 27.33 21.92 o 15 11 -12 25.07 19.05 26.11 o 10 12 -12 3.76 16.70 7.99 o 12 12 -12 64.09 2.86 24.12 o 14 12 -12 23.31 -10.44 24.68 o 11 13 -12 88.72 129.75 28.92 o 13 13 -12 24.33 47.59 24.78 o 12 14 -12 77.54 83.28 38.62 o 5 1 -11 43.97 51.61 11.56 o 7 1 -11 136.85 149.25 11.25 o 9 1 -11 125.74 133.23 9.05 o 11 1 -11 84.76 79.83 6.96 o 13 1 -11 91.36 86.90 6.56 o 15 1 -11 13.58 -0.84 10.13 o 17 1 -11 11.29 1.20 12.76 o 4 2 -11 56.91 71.41 13.63 o 6 2 -11 120.18 151.89 11.77 o 8 2 -11 418.12 424.68 17.00 o 10 2 -11 260.43 260.13 10.43 o 12 2 -11 384.44 382.55 12.96 o 14 2 -11 147.27 144.80 12.03 o 16 2 -11 7.39 17.79 11.12 o 18 2 -11 57.69 58.24 28.15 o 5 3 -11 38.51 35.46 10.95 o 7 3 -11 400.90 412.18 14.65 o 9 3 -11 164.09 168.85 9.52 o 11 3 -11 140.89 126.09 7.23 o 13 3 -11 102.75 90.69 12.37 o 15 3 -11 30.88 36.11 16.39 o 17 3 -11 49.09 47.24 12.75 o 4 4 -11 1.89 -12.70 15.69 o 6 4 -11 0.28 -7.09 11.70 o 8 4 -11 79.38 84.50 9.41 o 10 4 -11 27.88 24.22 7.04 o 12 4 -11 148.06 152.60 17.63 o 14 4 -11 86.68 106.70 12.44 o 16 4 -11 35.47 46.65 18.78 o 18 4 -11 11.72 11.13 14.09 o 5 5 -11 10.77 19.20 10.42 o 7 5 -11 1.31 16.09 8.73 o 9 5 -11 61.04 55.18 8.10 o 11 5 -11 126.46 143.22 13.41 o 13 5 -11 6.35 14.39 10.94 o 15 5 -11 5.48 11.33 16.63 o 17 5 -11 29.42 26.52 11.95 o 4 6 -11 174.42 200.98 16.89 o 6 6 -11 164.81 192.75 13.16 o 8 6 -11 198.02 187.74 9.64 o 10 6 -11 227.43 223.31 9.84 o 12 6 -11 297.82 301.95 44.68 o 14 6 -11 134.32 158.24 14.47 o 16 6 -11 61.17 101.08 20.70 o 5 7 -11 48.91 65.20 15.40 o 7 7 -11 168.09 179.07 17.82 o 9 7 -11 208.45 208.64 9.78 o 11 7 -11 156.87 145.41 14.40 o 13 7 -11 151.61 171.48 18.08 o 15 7 -11 35.88 37.61 18.13 o 17 7 -11 6.37 -17.47 21.22 o 4 8 -11 22.21 42.80 16.51 o 6 8 -11 1.74 5.56 11.38 o 8 8 -11 73.79 82.38 8.68 o 10 8 -11 17.75 19.74 8.61 o 12 8 -11 120.43 115.06 20.94 o 14 8 -11 39.15 59.13 24.00 o 16 8 -11 1.63 -12.93 20.00 o 5 9 -11 18.40 23.84 17.49 o 7 9 -11 14.33 8.29 10.55 o 9 9 -11 8.87 6.74 7.26 o 11 9 -11 12.52 21.03 8.98 o 13 9 -11 51.60 39.54 13.81 o 15 9 -11 54.27 83.84 20.33 o 17 9 -11 85.64 121.83 24.40 o 6 10 -11 63.57 70.10 12.42 o 8 10 -11 62.00 60.05 9.95 o 10 10 -11 187.11 184.93 13.32 o 12 10 -11 135.51 127.26 13.58 o 14 10 -11 15.11 17.07 14.43 o 16 10 -11 38.55 50.87 21.45 o 5 11 -11 87.24 116.27 20.01 o 7 11 -11 86.51 100.95 11.52 o 9 11 -11 310.76 324.47 13.97 o 11 11 -11 61.55 88.54 11.81 o 13 11 -11 166.81 207.00 13.57 o 15 11 -11 85.35 104.73 21.12 o 6 12 -11 11.75 5.18 13.57 o 8 12 -11 40.25 39.06 10.08 o 10 12 -11 296.07 328.53 21.82 o 12 12 -11 11.28 22.97 11.49 o 14 12 -11 3.78 4.64 11.42 o 16 12 -11 0.53 11.52 16.72 o 7 13 -11 3.14 13.72 12.55 o 9 13 -11 27.23 55.47 9.12 o 11 13 -11 35.70 30.28 15.26 o 13 13 -11 18.29 26.48 14.96 o 15 13 -11 0.49 -5.13 16.98 o 6 14 -11 26.08 41.09 14.30 o 8 14 -11 39.45 55.67 10.66 o 10 14 -11 190.07 176.60 24.07 o 12 14 -11 33.91 31.55 16.44 o 14 14 -11 14.18 5.62 15.96 o 16 14 -11 8.69 -6.46 21.45 o 7 15 -11 16.66 43.76 13.33 o 9 15 -11 107.40 115.76 10.14 o 11 15 -11 25.68 11.46 19.44 o 13 15 -11 101.53 125.57 19.02 o 15 15 -11 2.22 -11.98 25.34 o 8 16 -11 19.69 17.93 11.84 o 10 16 -11 101.79 94.45 11.50 o 12 16 -11 28.74 27.01 17.97 o 14 16 -11 12.65 22.79 17.85 o 7 17 -11 34.70 33.13 13.75 o 9 17 -11 17.27 24.90 10.67 o 11 17 -11 2.39 -17.67 17.67 o 13 17 -11 2.56 13.53 18.69 o 8 18 -11 36.70 38.90 12.88 o 10 18 -11 35.22 33.24 9.17 o 12 18 -11 16.68 23.93 26.60 o 9 19 -11 37.28 61.73 12.10 o 11 19 -11 130.43 166.74 30.91 o 13 19 -11 9.15 33.30 27.82 o 2 0 -10 159.58 179.62 31.10 o 4 0 -10 449.69 451.98 27.35 o 6 0 -10 377.27 376.88 18.31 o 8 0 -10 95.39 99.05 11.18 o 10 0 -10 334.56 315.44 32.53 o 12 0 -10 846.65 756.67 30.37 o 14 0 -10 257.77 271.71 20.66 o 16 0 -10 50.76 72.18 17.99 o 18 0 -10 26.09 31.05 21.26 o 1 1 -10 91.39 79.90 23.64 o 3 1 -10 63.14 65.23 12.24 o 5 1 -10 368.22 380.69 12.94 o 7 1 -10 272.39 298.91 10.59 o 9 1 -10 228.71 214.34 9.00 o 11 1 -10 163.31 164.09 7.30 o 13 1 -10 161.76 153.40 10.50 o 15 1 -10 329.12 326.71 18.48 o 17 1 -10 50.41 38.85 13.99 o 2 2 -10 2.41 -13.72 19.78 o 4 2 -10 7.69 3.26 12.69 o 6 2 -10 1.21 4.13 6.37 o 8 2 -10 55.01 64.36 7.46 o 10 2 -10 12.82 12.54 5.75 o 12 2 -10 2.21 7.51 7.36 o 14 2 -10 20.32 19.53 9.44 o 16 2 -10 7.41 -5.52 19.72 o 18 2 -10 0.22 -3.35 15.12 o 3 3 -10 33.10 47.05 12.88 o 5 3 -10 24.84 26.36 7.82 o 7 3 -10 171.03 178.06 8.70 o 9 3 -10 259.98 245.20 9.86 o 11 3 -10 51.21 56.56 9.86 o 13 3 -10 23.59 29.27 13.49 o 15 3 -10 50.56 57.49 11.13 o 17 3 -10 16.90 27.02 19.55 o 2 4 -10 126.87 123.84 21.34 o 4 4 -10 306.71 332.67 13.93 o 6 4 -10 304.81 333.73 12.22 o 8 4 -10 167.76 157.69 7.66 o 10 4 -10 185.29 179.41 7.95 o 12 4 -10 354.73 336.68 20.23 o 14 4 -10 175.39 164.47 11.26 o 16 4 -10 131.28 158.07 14.10 o 18 4 -10 23.31 37.10 15.82 o 3 5 -10 196.21 226.89 17.50 o 5 5 -10 233.41 257.53 11.53 o 7 5 -10 275.54 292.45 11.10 o 9 5 -10 394.94 387.97 13.53 o 11 5 -10 307.41 280.15 15.53 o 13 5 -10 148.83 131.47 16.49 o 15 5 -10 186.57 179.83 13.01 o 17 5 -10 36.89 43.45 14.05 o 2 6 -10 35.35 36.99 16.36 o 4 6 -10 11.54 13.77 9.87 o 6 6 -10 51.98 67.16 8.71 o 8 6 -10 132.18 122.69 7.52 o 10 6 -10 75.30 93.17 11.74 o 12 6 -10 31.12 43.11 10.96 o 14 6 -10 41.20 35.46 16.44 o 16 6 -10 32.69 42.62 12.04 o 18 6 -10 12.71 8.76 20.37 o 3 7 -10 9.69 13.25 14.26 o 5 7 -10 45.00 32.93 8.18 o 7 7 -10 20.78 22.67 7.55 o 9 7 -10 55.06 54.21 6.21 o 11 7 -10 58.93 60.17 11.08 o 13 7 -10 139.83 136.44 18.13 o 15 7 -10 5.25 7.81 21.78 o 17 7 -10 31.30 49.14 13.68 o 2 8 -10 69.62 79.83 21.09 o 4 8 -10 189.41 200.09 12.15 o 6 8 -10 290.85 289.09 13.27 o 8 8 -10 124.59 134.22 8.31 o 10 8 -10 184.30 177.50 15.19 o 12 8 -10 127.05 102.48 9.06 o 14 8 -10 145.53 160.14 20.33 o 16 8 -10 147.56 154.92 10.80 o 18 8 -10 18.87 2.98 13.56 o 3 9 -10 125.72 157.16 16.43 o 5 9 -10 93.98 110.93 11.88 o 7 9 -10 273.99 295.96 11.42 o 9 9 -10 172.88 188.68 9.08 o 11 9 -10 236.88 252.48 13.48 o 13 9 -10 153.49 168.47 13.75 o 15 9 -10 48.82 66.35 14.36 o 17 9 -10 22.94 40.78 12.70 o 2 10 -10 69.95 105.51 17.59 o 4 10 -10 106.34 107.08 11.84 o 6 10 -10 131.02 137.12 11.27 o 8 10 -10 58.09 68.92 7.47 o 10 10 -10 44.66 34.18 10.15 o 12 10 -10 208.08 237.17 15.48 o 14 10 -10 50.75 50.23 12.71 o 16 10 -10 69.68 76.04 11.89 o 3 11 -10 5.48 29.69 19.42 o 5 11 -10 16.69 19.93 18.11 o 7 11 -10 83.23 82.75 9.89 o 9 11 -10 2.47 -2.27 6.09 o 11 11 -10 16.05 22.70 10.43 o 13 11 -10 13.20 18.89 12.63 o 15 11 -10 16.73 23.06 24.52 o 17 11 -10 55.32 31.34 18.31 o 4 12 -10 71.97 106.88 13.15 o 6 12 -10 110.38 119.26 11.59 o 8 12 -10 192.25 174.78 10.21 o 10 12 -10 258.31 270.78 15.17 o 12 12 -10 70.86 77.63 11.58 o 14 12 -10 82.68 113.22 15.44 o 16 12 -10 89.73 76.80 12.65 o 3 13 -10 109.73 139.96 16.31 o 5 13 -10 78.44 96.38 13.86 o 7 13 -10 140.36 154.28 11.18 o 9 13 -10 66.00 55.74 7.32 o 11 13 -10 183.96 189.82 13.74 o 13 13 -10 10.79 8.64 15.71 o 15 13 -10 132.63 143.37 26.00 o 17 13 -10 58.68 89.73 17.24 o 4 14 -10 96.99 111.59 13.36 o 6 14 -10 37.16 33.06 12.52 o 8 14 -10 52.34 41.49 8.98 o 10 14 -10 120.91 135.72 18.15 o 12 14 -10 116.13 98.24 16.82 o 14 14 -10 3.53 -21.31 21.97 o 16 14 -10 32.71 27.12 25.76 o 3 15 -10 6.98 28.55 14.97 o 5 15 -10 22.41 10.43 13.82 o 7 15 -10 50.22 42.66 11.59 o 9 15 -10 68.57 51.24 8.60 o 11 15 -10 19.86 1.00 16.56 o 13 15 -10 23.97 24.80 16.49 o 15 15 -10 18.77 30.82 26.37 o 4 16 -10 35.15 35.00 11.83 o 6 16 -10 21.16 30.36 12.63 o 8 16 -10 93.46 101.65 12.31 o 10 16 -10 89.66 92.91 9.61 o 12 16 -10 77.27 92.34 16.89 o 14 16 -10 36.05 45.81 25.67 o 16 16 -10 30.27 44.73 28.20 o 5 17 -10 81.17 109.98 15.51 o 7 17 -10 34.75 31.40 15.49 o 9 17 -10 6.12 14.53 10.80 o 11 17 -10 66.66 54.45 17.77 o 13 17 -10 42.09 9.29 17.72 o 15 17 -10 35.38 27.31 28.10 o 6 18 -10 47.12 55.36 18.23 o 8 18 -10 26.59 25.92 14.04 o 10 18 -10 152.00 159.91 13.48 o 12 18 -10 38.62 54.87 18.03 o 14 18 -10 3.79 -12.51 28.06 o 5 19 -10 39.40 67.05 15.60 o 7 19 -10 10.60 0.12 15.54 o 9 19 -10 32.34 36.81 13.45 o 11 19 -10 0.78 5.13 10.67 o 13 19 -10 9.72 12.04 27.92 o 15 19 -10 43.71 67.40 28.95 o 6 20 -10 1.72 -10.13 18.44 o 8 20 -10 27.89 39.72 25.08 o 10 20 -10 76.37 69.45 12.79 o 12 20 -10 21.88 24.27 11.27 o 14 20 -10 3.97 -1.64 12.98 o 7 21 -10 54.72 79.89 18.13 o 9 21 -10 12.69 12.74 16.53 o 11 21 -10 29.13 8.33 20.68 o 13 21 -10 54.89 65.66 25.25 o 8 22 -10 14.38 6.26 24.94 o 10 22 -10 62.43 58.66 36.53 o 12 22 -10 11.82 28.58 13.01 o 9 23 -10 28.29 61.17 19.95 o 11 23 -10 17.70 22.41 14.11 o -1 1 -9 36.56 51.59 39.27 o 1 1 -9 36.38 59.32 18.82 o 3 1 -9 526.75 540.04 18.75 o 5 1 -9 260.15 275.99 9.91 o 7 1 -9 498.39 441.22 13.20 o 9 1 -9 343.49 337.93 11.32 o 11 1 -9 830.10 758.74 21.20 o 13 1 -9 125.77 127.26 10.40 o 15 1 -9 126.99 127.03 12.95 o 17 1 -9 17.19 47.58 17.89 o 0 2 -9 166.13 182.67 44.50 o 2 2 -9 153.39 170.17 13.54 o 4 2 -9 418.63 437.08 14.35 o 6 2 -9 1105.41 1107.97 26.31 o 8 2 -9 1374.73 1305.30 35.38 o 10 2 -9 155.48 158.78 10.74 o 12 2 -9 152.18 132.53 11.33 o 14 2 -9 33.14 21.02 10.15 o 16 2 -9 145.75 170.49 21.40 o 18 2 -9 15.92 17.15 15.22 o -1 3 -9 58.47 52.49 24.84 o 1 3 -9 52.73 36.93 19.24 o 3 3 -9 363.24 406.73 15.19 o 5 3 -9 362.07 350.64 11.62 o 7 3 -9 440.20 444.47 12.54 o 9 3 -9 1149.00 1097.81 29.88 o 11 3 -9 160.47 168.99 15.03 o 13 3 -9 305.30 328.23 17.20 o 15 3 -9 68.47 69.01 12.34 o 17 3 -9 49.84 69.67 11.26 o 0 4 -9 5.52 -11.77 21.59 o 2 4 -9 106.95 100.10 13.00 o 4 4 -9 123.16 128.57 8.17 o 6 4 -9 170.80 159.32 8.05 o 8 4 -9 34.42 35.96 4.59 o 10 4 -9 368.22 358.39 22.69 o 12 4 -9 189.48 218.03 18.36 o 14 4 -9 70.60 78.36 10.71 o 16 4 -9 62.54 82.21 21.61 o 18 4 -9 69.01 78.29 22.53 o 1 5 -9 70.27 68.97 15.76 o 3 5 -9 179.04 179.43 10.97 o 5 5 -9 196.16 200.07 8.28 o 7 5 -9 397.83 403.26 12.83 o 9 5 -9 67.98 62.90 4.27 o 11 5 -9 318.95 311.80 23.61 o 13 5 -9 32.99 21.58 8.40 o 15 5 -9 37.33 43.13 8.91 o 17 5 -9 11.91 6.50 15.53 o 0 6 -9 28.52 -4.45 17.95 o 2 6 -9 145.84 153.85 15.74 o 4 6 -9 443.60 445.53 15.97 o 6 6 -9 912.54 871.73 23.50 o 8 6 -9 527.83 504.23 14.48 o 10 6 -9 639.95 637.24 20.35 o 12 6 -9 345.08 347.76 18.14 o 14 6 -9 169.65 173.25 14.16 o 16 6 -9 9.97 14.06 10.95 o 18 6 -9 33.36 25.60 16.35 o 1 7 -9 156.87 176.11 15.13 o 3 7 -9 153.70 156.38 10.76 o 5 7 -9 505.00 500.16 14.74 o 7 7 -9 1076.76 1088.88 28.07 o 9 7 -9 708.80 650.49 23.89 o 11 7 -9 114.51 137.76 11.33 o 13 7 -9 76.54 103.74 7.77 o 15 7 -9 41.33 52.66 9.86 o 17 7 -9 82.41 111.79 16.22 o 0 8 -9 23.40 13.82 17.85 o 2 8 -9 26.47 17.74 11.54 o 4 8 -9 417.33 416.12 15.14 o 6 8 -9 112.21 113.80 7.86 o 8 8 -9 190.52 155.54 7.03 o 10 8 -9 60.02 76.46 18.22 o 12 8 -9 383.59 404.06 22.11 o 14 8 -9 19.30 25.90 8.49 o 16 8 -9 4.24 -0.48 12.98 o 18 8 -9 28.03 47.46 17.10 o 1 9 -9 101.06 96.78 13.90 o 3 9 -9 116.92 115.92 11.76 o 5 9 -9 76.09 76.30 6.84 o 7 9 -9 394.76 364.14 12.45 o 9 9 -9 114.06 97.64 9.59 o 11 9 -9 131.10 117.66 15.39 o 13 9 -9 7.02 -0.33 11.72 o 15 9 -9 20.39 16.92 9.94 o 17 9 -9 2.31 -11.56 15.16 o 0 10 -9 30.73 27.11 18.28 o 2 10 -9 132.49 127.18 12.96 o 4 10 -9 186.02 185.43 10.59 o 6 10 -9 57.79 57.18 7.58 o 8 10 -9 154.54 167.41 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