#------------------------------------------------------------------------------ #$Date: 2009-05-03 21:56:13 +0300 (Sun, 03 May 2009) $ #$Revision: 691 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2220278.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_2220278_Fobs loop_ _publ_author_name 'Raja, K. Kanmani' 'Bilal, I. Mohammed' 'Thambidurai, S.' 'Rajagopal, G.' 'SubbiahPandi, A.' _publ_section_title ; 2-Bromo-4-chloro-6-[(2,6-diisopropylphenyl)iminomethyl]phenol ; _journal_coeditor_code LX2070 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2265 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 91.360 _cell_angle_gamma 90.000 _cell_length_a 11.3560 _cell_length_b 15.0450 _cell_length_c 22.6600 _exptl_crystal_F_000 1616.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file lx2070Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' DPMP IN P2(1)/N' _shelx_refln_list_code 4 _shelx_F_calc_maximum 570.07 _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+1/2' '-x, -y, -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 2 0 0 12360.30 13310.51 415.81 o 4 0 0 94006.87 92971.62 2842.28 o 6 0 0 5555.82 5829.44 198.21 o 8 0 0 189.55 146.17 50.18 o 10 0 0 88.89 -60.21 70.76 o 12 0 0 149.15 207.15 94.70 o 1 1 0 175.69 139.58 4.96 o 2 1 0 258.22 209.77 8.94 o 3 1 0 2278.75 2218.53 37.18 o 4 1 0 16980.24 18430.02 284.71 o 5 1 0 165.52 232.81 12.58 o 6 1 0 30.45 59.04 20.77 o 7 1 0 4852.94 4337.67 113.84 o 8 1 0 690.36 661.86 19.89 o 9 1 0 1414.78 1395.10 66.97 o 10 1 0 5.83 77.29 44.98 o 11 1 0 219.06 191.89 59.87 o 12 1 0 47.89 108.21 62.91 o 13 1 0 136.73 377.25 78.33 o 1 2 0 492.48 486.17 6.70 o 2 2 0 4329.60 4382.40 48.40 o 3 2 0 69.55 60.24 4.79 o 4 2 0 2297.47 2505.42 34.20 o 5 2 0 967.92 996.28 16.81 o 6 2 0 5465.14 5190.72 68.21 o 7 2 0 277.32 283.74 14.54 o 8 2 0 1965.14 1857.36 38.73 o 9 2 0 5.07 33.75 15.43 o 10 2 0 710.28 793.42 34.34 o 11 2 0 18.00 58.86 24.75 o 12 2 0 19.24 9.63 49.83 o 13 2 0 1.49 -10.33 92.51 o 1 3 0 8167.15 8177.71 83.92 o 2 3 0 1396.36 1637.21 18.58 o 3 3 0 2457.18 2488.39 30.73 o 4 3 0 9855.33 9913.95 125.05 o 5 3 0 309.88 320.21 12.91 o 6 3 0 22.38 36.83 6.48 o 7 3 0 2041.79 1837.25 29.10 o 8 3 0 3435.84 3200.23 46.23 o 9 3 0 1336.23 1417.07 26.54 o 10 3 0 164.44 137.63 20.91 o 11 3 0 9.14 18.04 28.92 o 12 3 0 6.97 34.90 31.91 o 13 3 0 110.54 131.97 66.65 o 0 4 0 164388.34 157607.16 2391.97 o 1 4 0 20240.39 20263.51 218.52 o 2 4 0 17.98 39.49 6.44 o 3 4 0 6095.81 5712.47 63.29 o 4 4 0 16011.97 16147.97 186.47 o 5 4 0 965.47 1019.71 18.58 o 6 4 0 7.76 17.51 9.51 o 7 4 0 1133.46 1150.37 21.90 o 8 4 0 3.20 -2.58 14.77 o 9 4 0 65.52 63.99 20.65 o 10 4 0 125.34 103.13 22.69 o 11 4 0 6.33 -18.17 19.06 o 12 4 0 3.42 53.10 42.71 o 13 4 0 3.25 -12.32 28.64 o 1 5 0 10051.34 9432.46 134.48 o 2 5 0 18627.34 18455.15 230.59 o 3 5 0 440.36 457.79 12.36 o 4 5 0 3906.45 4412.64 50.43 o 5 5 0 6552.31 6534.37 102.81 o 6 5 0 1864.06 2019.98 29.38 o 7 5 0 1561.10 1507.15 27.36 o 8 5 0 26.93 -9.37 17.43 o 9 5 0 1113.41 1048.48 31.69 o 10 5 0 15.11 -29.38 19.59 o 11 5 0 277.88 250.55 19.99 o 12 5 0 231.00 217.12 24.26 o 0 6 0 120.38 143.83 12.25 o 1 6 0 1167.60 1258.37 20.49 o 2 6 0 1027.19 1014.47 18.33 o 3 6 0 819.86 763.28 17.76 o 4 6 0 1376.37 1482.31 25.32 o 5 6 0 3151.87 3337.43 46.96 o 6 6 0 1253.89 1297.13 32.79 o 7 6 0 704.62 640.13 17.96 o 8 6 0 1168.33 1103.65 33.23 o 9 6 0 542.95 523.21 24.99 o 10 6 0 14.50 35.42 40.89 o 11 6 0 146.96 194.10 21.93 o 12 6 0 7.02 4.18 25.54 o 1 7 0 3837.39 3905.73 53.98 o 2 7 0 992.41 1105.96 20.21 o 3 7 0 1099.71 925.69 20.78 o 4 7 0 11282.86 11664.23 137.76 o 5 7 0 557.70 542.18 15.03 o 6 7 0 710.28 690.48 18.62 o 7 7 0 35.19 26.44 13.24 o 8 7 0 2221.90 2193.80 42.61 o 9 7 0 1.80 -19.71 22.30 o 10 7 0 39.79 13.66 21.87 o 11 7 0 20.03 15.15 21.66 o 12 7 0 63.40 91.42 36.29 o 0 8 0 21291.42 23424.27 359.91 o 1 8 0 2235.37 1992.56 33.99 o 2 8 0 210.48 195.66 12.52 o 3 8 0 5296.59 5290.43 71.93 o 4 8 0 5479.36 5919.88 73.55 o 5 8 0 2336.01 2338.66 35.30 o 6 8 0 597.86 625.31 31.46 o 7 8 0 908.84 953.01 27.55 o 8 8 0 14.43 -12.27 19.87 o 9 8 0 60.83 41.48 21.69 o 10 8 0 45.43 36.13 22.57 o 11 8 0 29.02 -19.50 23.87 o 12 8 0 9.62 -1.65 23.33 o 1 9 0 3786.47 3707.54 54.17 o 2 9 0 1976.29 1918.87 31.41 o 3 9 0 987.78 1021.83 25.44 o 4 9 0 54.34 12.82 15.18 o 5 9 0 2166.50 2208.68 35.42 o 6 9 0 520.78 452.12 19.70 o 7 9 0 135.82 138.75 23.30 o 8 9 0 143.23 102.39 23.67 o 9 9 0 109.33 153.70 27.03 o 10 9 0 122.12 96.36 24.83 o 11 9 0 222.41 216.50 27.85 o 0 10 0 110.71 146.79 22.78 o 1 10 0 320.48 312.65 26.13 o 2 10 0 6.47 -21.48 14.32 o 3 10 0 355.60 326.33 18.27 o 4 10 0 50.78 41.29 18.57 o 5 10 0 1288.79 1370.51 31.43 o 6 10 0 458.52 482.32 19.88 o 7 10 0 418.33 401.03 27.36 o 8 10 0 357.43 327.97 27.61 o 9 10 0 254.48 245.00 28.51 o 10 10 0 84.81 50.38 28.03 o 11 10 0 5.08 -50.35 33.56 o 1 11 0 1111.55 1067.31 32.97 o 2 11 0 268.38 265.43 19.73 o 3 11 0 4.18 -4.19 19.24 o 4 11 0 602.13 564.87 23.39 o 5 11 0 970.37 927.39 22.67 o 6 11 0 720.21 702.99 25.61 o 7 11 0 123.25 142.90 33.30 o 8 11 0 288.43 297.43 36.45 o 9 11 0 16.81 -33.36 32.29 o 10 11 0 19.71 -4.19 33.73 o 0 12 0 1128.00 1129.07 44.04 o 1 12 0 21.77 5.30 20.71 o 2 12 0 2.24 9.80 22.19 o 3 12 0 2234.03 2249.46 56.73 o 4 12 0 270.65 275.75 25.31 o 5 12 0 141.27 86.65 32.41 o 6 12 0 50.51 37.84 25.65 o 7 12 0 469.71 583.03 40.35 o 8 12 0 3.07 -47.90 36.32 o 9 12 0 10.37 -13.28 41.38 o 10 12 0 26.84 16.11 37.72 o 1 13 0 2186.75 2301.10 50.97 o 2 13 0 228.03 212.52 27.02 o 3 13 0 1754.70 1791.66 45.89 o 4 13 0 22.24 38.57 26.58 o 5 13 0 117.41 92.97 27.96 o 6 13 0 57.85 50.66 51.67 o 7 13 0 8.49 10.81 39.49 o 8 13 0 43.97 19.13 41.98 o 9 13 0 0.34 -20.42 39.74 o 0 14 0 31.27 35.23 54.94 o 1 14 0 6.93 11.75 32.40 o 2 14 0 82.98 62.96 32.88 o 3 14 0 34.57 9.81 28.59 o 4 14 0 88.04 39.37 27.07 o 5 14 0 39.89 35.12 30.04 o 6 14 0 134.46 163.26 56.07 o 7 14 0 1.81 -0.78 47.91 o 8 14 0 54.50 30.37 43.67 o 1 15 0 55.23 68.53 37.59 o 2 15 0 140.58 54.31 34.97 o 3 15 0 36.92 33.65 36.05 o 4 15 0 94.80 21.57 32.08 o 5 15 0 1.57 -47.27 32.24 o 6 15 0 64.13 37.74 45.56 o 7 15 0 71.79 52.87 46.85 o 0 16 0 159.39 267.18 56.95 o 1 16 0 194.24 195.83 38.04 o 2 16 0 36.16 25.98 39.04 o 3 16 0 25.59 19.51 38.10 o 4 16 0 107.62 96.14 39.71 o 5 16 0 12.07 57.18 55.76 o 6 16 0 138.45 82.93 105.12 o 1 17 0 158.86 204.87 44.35 o 2 17 0 101.86 102.28 41.61 o 3 17 0 97.19 26.14 38.28 o 4 17 0 5.05 38.82 42.93 o -13 0 1 278.55 438.24 110.91 o -11 0 1 196.92 194.80 75.66 o -9 0 1 2562.63 3149.19 140.37 o -7 0 1 1722.40 1655.62 88.59 o -5 0 1 6898.74 6486.46 214.00 o -3 0 1 2489.97 2505.11 87.46 o 1 0 1 1127.06 800.18 36.27 o 3 0 1 7437.73 7415.58 235.46 o 5 0 1 2241.01 2354.48 92.77 o 7 0 1 7069.08 7037.44 240.61 o 9 0 1 790.60 855.06 75.42 o 11 0 1 1043.50 918.66 92.92 o 13 0 1 72.44 57.13 103.70 o -13 1 1 8.13 -5.53 102.54 o -12 1 1 5.90 3.49 137.79 o -11 1 1 78.36 119.70 55.84 o -10 1 1 996.28 1038.46 139.13 o -9 1 1 198.56 267.96 73.47 o -8 1 1 2247.44 2148.62 77.39 o -7 1 1 761.83 653.49 40.67 o -6 1 1 1056.26 1022.89 45.23 o -5 1 1 15.46 6.52 33.71 o -4 1 1 14899.63 15573.52 241.41 o -3 1 1 7163.85 7075.60 111.16 o -2 1 1 26309.89 28879.67 350.28 o -1 1 1 10829.78 10123.40 118.55 o 0 1 1 9884.02 1.01 0.62 o 1 1 1 19025.74 17462.58 238.85 o 2 1 1 1694.83 1743.01 19.84 o 3 1 1 3883.11 3895.02 50.44 o 4 1 1 7174.75 6724.68 94.50 o 5 1 1 1122.18 1165.43 31.37 o 6 1 1 56.14 73.53 9.75 o 7 1 1 2998.15 2938.06 52.64 o 8 1 1 157.88 164.35 13.68 o 9 1 1 626.85 653.58 23.69 o 10 1 1 22.51 20.72 25.07 o 11 1 1 119.75 132.08 24.58 o 12 1 1 2.18 65.69 61.80 o 13 1 1 22.78 -6.82 73.14 o -13 2 1 112.47 310.85 108.33 o -12 2 1 12.71 0.75 32.03 o -11 2 1 57.62 50.90 32.40 o -10 2 1 418.07 448.15 36.67 o -9 2 1 126.85 126.60 26.22 o -8 2 1 287.17 278.56 17.79 o -7 2 1 1262.44 1108.88 26.54 o -6 2 1 443.96 552.79 25.55 o -5 2 1 2641.42 2765.65 37.91 o -4 2 1 2180.92 2637.20 35.82 o -3 2 1 25354.81 24327.04 264.60 o -2 2 1 6595.72 6971.36 71.92 o -1 2 1 113.36 153.40 3.83 o 0 2 1 4129.22 4053.03 38.27 o 1 2 1 8653.19 8081.26 82.95 o 2 2 1 3612.33 3966.59 43.94 o 3 2 1 15975.44 16876.61 194.99 o 4 2 1 50.66 18.45 6.10 o 5 2 1 787.69 1188.44 19.47 o 6 2 1 5.90 12.66 7.57 o 7 2 1 489.31 471.56 22.68 o 8 2 1 625.96 695.31 16.85 o 9 2 1 0.53 3.51 11.43 o 10 2 1 70.67 72.57 25.11 o 11 2 1 28.93 23.00 49.04 o 12 2 1 71.01 87.65 50.00 o 13 2 1 28.73 175.09 71.14 o -13 3 1 22.44 13.43 32.63 o -12 3 1 6.63 -3.10 29.92 o -11 3 1 31.17 31.52 54.42 o -10 3 1 20.26 5.54 17.09 o -9 3 1 0.14 3.01 13.16 o -8 3 1 743.00 605.30 19.08 o -7 3 1 168.77 206.81 10.58 o -6 3 1 154.85 104.48 7.67 o -5 3 1 7693.14 8032.53 94.43 o -4 3 1 1175.32 1256.79 25.86 o -3 3 1 1812.68 1729.37 24.66 o -2 3 1 1373.54 1393.23 14.71 o -1 3 1 2312.88 2332.79 25.41 o 0 3 1 14455.94 15051.98 162.53 o 1 3 1 2397.59 2518.63 28.95 o 2 3 1 309.42 250.26 7.17 o 3 3 1 2833.38 2671.94 32.99 o 4 3 1 3220.71 3312.67 43.28 o 5 3 1 4325.72 4997.83 56.53 o 6 3 1 389.91 387.80 11.10 o 7 3 1 256.92 238.21 11.95 o 8 3 1 1.68 -9.72 10.87 o 9 3 1 94.44 121.28 13.01 o 10 3 1 464.82 486.59 47.36 o 11 3 1 21.25 1.81 18.94 o 12 3 1 58.02 31.08 23.15 o 13 3 1 22.05 31.73 58.49 o -13 4 1 156.47 186.64 29.25 o -12 4 1 54.69 46.75 20.11 o -11 4 1 11.63 -5.31 18.06 o -10 4 1 0.93 4.37 16.88 o -9 4 1 2167.55 2177.50 33.97 o -8 4 1 1001.46 924.54 18.00 o -7 4 1 377.68 321.56 11.99 o -6 4 1 574.66 658.72 16.20 o -5 4 1 1914.01 1948.89 27.37 o -4 4 1 7775.63 7670.80 122.40 o -3 4 1 109.51 87.63 5.62 o -2 4 1 66.56 64.09 5.94 o -1 4 1 5.44 3.77 5.11 o 0 4 1 324.03 310.06 15.32 o 1 4 1 349.79 329.97 7.89 o 2 4 1 61.51 68.81 6.70 o 3 4 1 731.99 700.71 14.16 o 4 4 1 3852.11 3845.78 50.89 o 5 4 1 2987.98 3024.94 45.35 o 6 4 1 36.87 29.83 9.85 o 7 4 1 2403.56 2252.13 34.21 o 8 4 1 1275.77 1312.14 27.76 o 9 4 1 2601.52 2509.63 48.87 o 10 4 1 3.11 -31.70 21.13 o 11 4 1 230.42 238.44 24.92 o 12 4 1 214.94 241.94 22.51 o 13 4 1 24.52 39.03 29.81 o -12 5 1 0.58 -16.27 29.75 o -11 5 1 306.38 314.75 50.44 o -10 5 1 15.08 14.32 19.53 o -9 5 1 76.67 58.55 32.73 o -8 5 1 754.30 715.27 21.55 o -7 5 1 1466.44 1417.68 35.09 o -6 5 1 66.97 116.19 11.19 o -5 5 1 4357.03 4547.89 59.92 o -4 5 1 20542.77 21280.77 283.16 o -3 5 1 12.75 14.74 7.19 o -2 5 1 222.24 219.18 9.14 o -1 5 1 6791.60 6804.27 75.50 o 0 5 1 21589.57 22236.64 240.19 o 1 5 1 68.46 33.35 6.40 o 2 5 1 5405.78 5760.00 74.67 o 3 5 1 5448.41 6000.46 71.93 o 4 5 1 4191.45 3840.82 51.59 o 5 5 1 4150.71 4402.19 54.05 o 6 5 1 1380.75 1384.38 29.23 o 7 5 1 588.24 616.37 16.99 o 8 5 1 130.57 149.79 15.50 o 9 5 1 43.16 54.64 19.18 o 10 5 1 0.60 -25.97 17.31 o 11 5 1 8.73 16.23 23.77 o 12 5 1 0.31 11.57 23.64 o -12 6 1 33.28 22.69 22.05 o -11 6 1 90.89 77.39 24.81 o -10 6 1 2.10 -8.14 22.15 o -9 6 1 23.67 30.99 20.83 o -8 6 1 20.48 19.02 15.84 o -7 6 1 389.18 362.64 15.42 o -6 6 1 587.46 504.39 19.20 o -5 6 1 146.72 128.33 12.87 o -4 6 1 216.07 237.59 13.83 o -3 6 1 898.14 925.77 18.08 o -2 6 1 20991.00 20229.82 234.34 o -1 6 1 2357.42 2204.32 30.47 o 0 6 1 6065.06 5906.34 66.87 o 1 6 1 35.14 24.07 7.14 o 2 6 1 11115.25 10657.78 135.51 o 3 6 1 420.15 292.61 10.33 o 4 6 1 245.38 342.38 12.81 o 5 6 1 3687.15 3933.97 59.40 o 6 6 1 42.26 50.94 12.60 o 7 6 1 867.65 920.27 22.71 o 8 6 1 1066.52 1068.28 33.43 o 9 6 1 77.40 71.57 21.24 o 10 6 1 58.87 37.26 19.69 o 11 6 1 77.69 30.47 27.37 o 12 6 1 66.63 54.00 26.19 o -12 7 1 18.04 -22.15 23.52 o -11 7 1 23.70 16.22 21.73 o -10 7 1 7.20 -19.52 20.28 o -9 7 1 20.85 41.08 19.08 o -8 7 1 791.27 686.55 23.79 o -7 7 1 7.41 -3.72 13.75 o -6 7 1 9.82 -3.30 14.42 o -5 7 1 2431.72 2364.94 36.83 o -4 7 1 242.03 327.57 13.39 o -3 7 1 104.79 114.03 12.10 o -2 7 1 130.48 125.61 10.37 o -1 7 1 13258.02 13618.90 172.48 o 0 7 1 319.39 301.55 10.84 o 1 7 1 5452.13 5337.81 71.29 o 2 7 1 2089.83 2172.60 34.13 o 3 7 1 1727.36 1559.52 27.54 o 4 7 1 2.52 -14.71 9.81 o 5 7 1 3101.77 3199.74 46.54 o 6 7 1 79.35 61.61 11.44 o 7 7 1 191.28 192.38 21.79 o 8 7 1 0.95 -28.06 18.71 o 9 7 1 14.73 26.96 23.65 o 10 7 1 16.00 -14.53 24.21 o 11 7 1 8.24 6.99 22.97 o 12 7 1 0.43 -8.20 28.55 o -12 8 1 106.90 116.51 26.64 o -11 8 1 94.92 89.80 24.50 o -10 8 1 37.22 20.75 22.84 o -9 8 1 71.98 73.89 21.75 o -8 8 1 953.13 975.35 37.88 o -7 8 1 141.87 133.79 20.38 o -6 8 1 37.98 12.11 9.90 o -5 8 1 0.18 -19.26 12.84 o -4 8 1 2720.79 2592.55 37.62 o -3 8 1 34.52 6.02 13.11 o -2 8 1 87.85 72.07 11.47 o -1 8 1 2.93 -16.28 10.85 o 0 8 1 185.78 170.85 11.67 o 1 8 1 145.27 128.15 11.80 o 2 8 1 14.44 21.20 11.51 o 3 8 1 15.09 -19.74 13.16 o 4 8 1 4409.90 4304.84 55.76 o 5 8 1 267.49 248.55 17.14 o 6 8 1 2.61 -19.14 12.79 o 7 8 1 388.86 366.51 19.75 o 8 8 1 1228.35 1179.81 33.40 o 9 8 1 5.79 15.44 21.64 o 10 8 1 6.43 -34.09 22.73 o 11 8 1 265.58 201.92 23.14 o 12 8 1 219.06 287.84 27.85 o -11 9 1 108.95 111.27 27.32 o -10 9 1 2.45 -6.81 24.95 o -9 9 1 74.17 62.18 24.28 o -8 9 1 633.65 635.57 27.30 o -7 9 1 73.51 28.67 23.14 o -6 9 1 1930.98 1916.01 35.73 o -5 9 1 1355.87 1415.51 28.28 o -4 9 1 1403.69 1457.57 28.02 o -3 9 1 265.74 299.01 16.61 o -2 9 1 407.87 411.97 17.96 o -1 9 1 2501.63 2582.34 41.19 o 0 9 1 2232.22 2044.94 32.88 o 1 9 1 17.12 -2.45 11.68 o 2 9 1 832.01 767.79 19.75 o 3 9 1 1393.97 1567.46 31.17 o 4 9 1 730.89 662.80 18.99 o 5 9 1 1062.04 1099.33 27.95 o 6 9 1 544.91 543.46 20.77 o 7 9 1 281.24 229.45 23.94 o 8 9 1 86.31 98.62 23.38 o 9 9 1 157.55 115.37 24.17 o 10 9 1 132.80 103.40 25.60 o 11 9 1 78.19 71.07 24.26 o -11 10 1 88.74 84.46 33.67 o -10 10 1 137.50 79.45 28.03 o -9 10 1 9.75 -38.68 25.78 o -8 10 1 49.18 62.07 25.08 o -7 10 1 176.20 197.13 25.50 o -6 10 1 18.52 30.09 18.35 o -5 10 1 1223.11 1232.53 25.33 o -4 10 1 0.23 9.75 15.80 o -3 10 1 1977.53 1888.97 36.00 o -2 10 1 7861.56 7855.07 102.47 o -1 10 1 310.53 321.53 16.81 o 0 10 1 36.97 52.57 18.28 o 1 10 1 5675.59 5767.86 79.99 o 2 10 1 3007.75 2934.61 47.46 o 3 10 1 53.66 28.44 16.27 o 4 10 1 271.00 313.17 16.68 o 5 10 1 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