#------------------------------------------------------------------------------ #$Date: 2013-02-22 12:27:16 +0200 (Fri, 22 Feb 2013) $ #$Revision: 74188 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/65/2236548.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_2236548_Fobs loop_ _publ_author_name 'Zhu, Xue-mei' 'Pei, Li-jun' 'Cai, Zhao-sheng' 'Song, Zhan-qian' 'Shang, Shi-bin' _publ_section_title ; 2,3,6-Trichloro-5-(trichloromethyl)pyridine ; _journal_coeditor_code PV2577 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2723 _journal_volume 68 _journal_year 2012 _space_group_IT_number 57 _symmetry_space_group_name_Hall '-P 2c 2b' _symmetry_space_group_name_H-M 'P b c m' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 8.3100 _cell_length_b 17.0180 _cell_length_c 7.3160 _exptl_crystal_F_000 584.00 _reflns_d_resolution_high 0.8286 _[local]_cod_data_source_file pv2577Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in Pbcm' _shelx_refln_list_code 4 _shelx_f_calc_maximum 242.97 _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, y+1/2, -z+1/2' 'x, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x, 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 1 0 0 329.84 556.73 16.78 o 2 0 0 959.76 1425.61 10.74 o 3 0 0 46838.65 43123.61 332.51 o 4 0 0 844.46 1108.08 12.38 o 5 0 0 298.22 307.49 8.23 o 6 0 0 751.73 737.10 42.26 o 7 0 0 630.02 657.42 26.08 o 8 0 0 903.39 933.56 31.31 o 9 0 0 510.24 495.30 29.15 o 10 0 0 4.89 -8.79 8.79 o 1 1 0 95.16 145.06 2.50 o 2 1 0 67.60 58.42 2.63 o 3 1 0 779.84 773.40 32.63 o 4 1 0 2430.51 2358.96 14.69 o 5 1 0 72.16 87.11 4.76 o 6 1 0 221.26 213.30 7.06 o 7 1 0 212.52 207.06 7.70 o 8 1 0 0.57 -6.13 6.13 o 9 1 0 118.06 133.65 8.95 o 10 1 0 5.85 10.54 8.40 o 0 2 0 1026.16 1125.73 8.00 o 1 2 0 224.51 293.95 4.12 o 2 2 0 1532.23 1552.47 14.51 o 3 2 0 967.54 1073.88 9.18 o 4 2 0 294.33 284.50 6.24 o 5 2 0 433.99 417.23 7.76 o 6 2 0 439.84 466.99 9.49 o 7 2 0 513.55 482.42 30.00 o 8 2 0 1.41 0.55 7.66 o 9 2 0 112.95 107.97 8.21 o 1 3 0 2697.35 2756.55 150.03 o 2 3 0 8940.50 9280.71 162.28 o 3 3 0 8182.06 8072.22 116.92 o 4 3 0 1630.85 1793.37 14.83 o 5 3 0 8324.96 9034.46 211.69 o 6 3 0 768.97 832.27 11.68 o 7 3 0 72.60 63.62 6.12 o 8 3 0 604.34 602.54 18.84 o 9 3 0 140.97 174.39 18.26 o 0 4 0 2660.09 2208.27 67.94 o 1 4 0 467.87 468.97 23.45 o 2 4 0 3069.38 3278.77 63.78 o 3 4 0 2296.92 2316.45 13.84 o 4 4 0 243.59 250.65 6.85 o 5 4 0 896.97 923.53 28.74 o 6 4 0 862.86 865.87 18.64 o 7 4 0 191.09 195.57 7.71 o 8 4 0 223.12 206.27 9.00 o 9 4 0 31.80 32.09 6.69 o 1 5 0 11765.05 11656.17 348.21 o 2 5 0 14940.09 15473.15 170.93 o 3 5 0 178.45 203.20 5.16 o 4 5 0 963.34 1008.97 34.75 o 5 5 0 58.63 45.67 16.22 o 6 5 0 930.35 913.84 12.75 o 7 5 0 1366.89 1383.92 59.44 o 8 5 0 46.98 41.97 16.67 o 9 5 0 183.57 182.73 9.38 o 0 6 0 10266.77 9562.76 182.76 o 1 6 0 133.43 127.80 3.89 o 2 6 0 6576.16 6685.83 106.74 o 3 6 0 4904.21 5568.21 124.23 o 4 6 0 169.65 163.06 5.43 o 5 6 0 1984.02 1963.25 16.72 o 6 6 0 898.52 939.52 22.35 o 7 6 0 169.07 149.21 7.40 o 8 6 0 0.01 -1.18 5.95 o 9 6 0 100.18 105.11 13.05 o 1 7 0 281.23 262.68 5.14 o 2 7 0 583.52 623.89 11.29 o 3 7 0 0.58 -0.66 5.87 o 4 7 0 120.45 133.23 5.35 o 5 7 0 36.52 37.18 5.39 o 6 7 0 422.15 441.62 18.53 o 7 7 0 12.13 13.14 6.62 o 8 7 0 0.54 1.66 6.19 o 9 7 0 142.14 104.74 9.09 o 0 8 0 1561.19 1541.04 21.44 o 1 8 0 157.22 138.67 5.44 o 2 8 0 10043.99 10021.99 149.96 o 3 8 0 1388.61 1338.61 30.04 o 4 8 0 32.38 55.65 5.19 o 5 8 0 4079.98 4159.65 175.85 o 6 8 0 190.41 174.02 7.58 o 7 8 0 85.21 68.23 6.66 o 8 8 0 33.91 51.64 6.85 o 9 8 0 23.18 7.13 7.09 o 1 9 0 694.60 564.37 18.60 o 2 9 0 858.79 824.50 9.77 o 3 9 0 86.96 81.75 5.14 o 4 9 0 952.35 971.80 11.96 o 5 9 0 0.13 -1.82 5.12 o 6 9 0 61.74 70.31 6.08 o 7 9 0 939.72 941.70 15.69 o 8 9 0 233.78 220.41 10.10 o 9 9 0 0.74 -5.45 10.76 o 0 10 0 1001.60 902.03 17.58 o 1 10 0 2842.11 2616.75 76.29 o 2 10 0 442.47 377.42 10.58 o 3 10 0 64.32 243.10 127.53 o 4 10 0 74.74 71.16 7.15 o 5 10 0 36.76 39.15 8.78 o 6 10 0 11.10 12.42 11.06 o 7 10 0 137.09 145.68 8.53 o 8 10 0 249.23 250.12 18.23 o 1 11 0 1382.98 1420.15 83.19 o 2 11 0 115.44 108.80 5.40 o 3 11 0 309.46 318.54 8.53 o 4 11 0 463.80 471.72 10.12 o 5 11 0 419.26 424.75 37.66 o 6 11 0 2.44 13.59 4.98 o 7 11 0 409.31 424.65 16.14 o 8 11 0 65.75 73.69 8.15 o 0 12 0 290.23 232.48 12.68 o 1 12 0 615.82 615.62 9.68 o 2 12 0 336.61 344.34 16.74 o 3 12 0 20.56 27.54 5.42 o 4 12 0 137.52 134.71 7.01 o 5 12 0 464.65 464.18 10.96 o 6 12 0 19.65 18.64 15.80 o 7 12 0 3.32 3.47 11.25 o 8 12 0 341.38 357.14 26.70 o 1 13 0 732.49 725.42 50.38 o 2 13 0 4.23 5.17 4.84 o 3 13 0 230.04 221.36 18.62 o 4 13 0 2647.37 2603.91 133.18 o 5 13 0 60.04 43.91 6.48 o 6 13 0 0.49 1.81 5.64 o 7 13 0 412.26 432.24 13.19 o 0 14 0 6682.79 7139.94 52.08 o 1 14 0 426.45 391.02 20.16 o 2 14 0 186.55 169.90 11.32 o 3 14 0 1568.31 1419.62 55.47 o 4 14 0 52.75 58.30 15.48 o 5 14 0 2.76 4.62 5.85 o 6 14 0 7.22 7.61 5.76 o 7 14 0 3.28 -2.16 7.03 o 1 15 0 21.89 17.29 5.64 o 2 15 0 0.28 3.45 6.42 o 3 15 0 88.31 75.01 6.98 o 4 15 0 83.02 71.30 8.19 o 5 15 0 32.30 41.85 6.47 o 6 15 0 30.78 26.75 6.47 o 0 16 0 299.89 358.73 18.77 o 1 16 0 549.85 600.78 12.28 o 2 16 0 493.84 492.58 13.12 o 3 16 0 7.11 0.71 10.74 o 4 16 0 13.36 18.46 6.16 o 5 16 0 325.39 308.20 11.22 o 6 16 0 9.67 1.86 7.19 o 1 17 0 206.74 217.60 9.37 o 2 17 0 947.02 948.76 18.17 o 3 17 0 151.87 159.23 9.86 o 4 17 0 2.01 -0.72 6.18 o 5 17 0 465.39 491.24 13.51 o 0 18 0 0.43 2.48 12.54 o 1 18 0 17.34 8.17 6.42 o 2 18 0 136.92 151.18 8.42 o 3 18 0 96.69 108.06 8.44 o 4 18 0 39.75 53.62 9.58 o 1 19 0 5.72 10.30 6.21 o 2 19 0 125.35 169.89 9.56 o 3 19 0 11.94 9.97 7.39 o 0 20 0 515.68 558.22 21.46 o 1 20 0 8.94 3.66 7.01 o 2 20 0 10.75 9.23 7.66 o 1 1 1 5612.08 5052.80 1239.65 o 2 1 1 109.85 113.64 3.37 o 3 1 1 3487.63 3850.79 177.05 o 4 1 1 2457.11 2754.48 16.23 o 5 1 1 2205.92 2149.49 43.01 o 6 1 1 76.29 87.65 10.92 o 7 1 1 368.27 342.53 14.81 o 8 1 1 615.85 559.17 51.92 o 9 1 1 13.50 -6.27 6.27 o 0 2 1 846.72 983.17 11.42 o 1 2 1 2312.55 1979.89 254.74 o 2 2 1 473.91 506.89 26.54 o 3 2 1 372.82 354.69 7.53 o 4 2 1 17.33 12.74 3.29 o 5 2 1 148.31 169.72 9.19 o 6 2 1 83.50 72.92 10.79 o 7 2 1 514.19 494.39 24.48 o 8 2 1 135.58 140.40 11.42 o 9 2 1 67.50 79.02 14.55 o 1 3 1 1115.88 1193.01 129.28 o 2 3 1 3354.95 3571.07 262.98 o 3 3 1 0.43 -0.12 3.32 o 4 3 1 151.47 161.85 8.55 o 5 3 1 58.88 50.44 4.86 o 6 3 1 156.74 152.20 9.32 o 7 3 1 85.02 77.31 6.04 o 8 3 1 0.65 7.27 11.21 o 9 3 1 51.92 46.19 6.74 o 0 4 1 18728.17 19984.64 250.37 o 1 4 1 51.53 49.19 10.71 o 2 4 1 5076.90 5039.19 554.25 o 3 4 1 783.78 827.42 20.99 o 4 4 1 28.78 29.46 4.01 o 5 4 1 846.23 915.21 20.58 o 6 4 1 223.78 206.81 7.40 o 7 4 1 101.79 109.23 6.60 o 8 4 1 124.35 121.05 7.96 o 9 4 1 28.76 35.62 10.84 o 1 5 1 31.25 32.99 3.88 o 2 5 1 10.03 6.14 2.44 o 3 5 1 23.24 25.12 12.04 o 4 5 1 165.40 151.78 5.21 o 5 5 1 127.80 115.50 5.89 o 6 5 1 8.37 15.75 5.00 o 7 5 1 10.86 14.21 8.46 o 8 5 1 67.81 64.04 6.85 o 9 5 1 48.19 48.57 8.16 o 0 6 1 2347.15 2212.75 18.48 o 1 6 1 1512.89 1376.15 93.54 o 2 6 1 25.10 23.63 5.03 o 3 6 1 4479.78 4734.34 250.48 o 4 6 1 3.94 5.66 4.05 o 5 6 1 149.59 148.69 6.83 o 6 6 1 1131.94 1174.83 14.88 o 7 6 1 130.33 124.03 7.49 o 8 6 1 28.06 32.21 6.02 o 9 6 1 12.47 10.78 9.22 o 1 7 1 1510.35 1596.43 53.48 o 2 7 1 2498.67 2687.03 138.78 o 3 7 1 1435.69 1375.08 20.59 o 4 7 1 416.78 396.01 23.49 o 5 7 1 5067.32 5331.20 133.61 o 6 7 1 2.11 10.24 5.04 o 7 7 1 204.41 184.01 8.30 o 8 7 1 374.10 393.95 11.86 o 9 7 1 2.95 0.96 6.19 o 0 8 1 1759.92 1684.10 17.90 o 1 8 1 604.41 574.20 7.60 o 2 8 1 3.92 7.14 3.04 o 3 8 1 497.70 503.16 8.56 o 4 8 1 301.83 287.11 15.44 o 5 8 1 103.59 96.43 6.33 o 6 8 1 6.89 5.82 5.87 o 7 8 1 5.98 -0.53 5.62 o 8 8 1 130.69 150.66 10.77 o 9 8 1 1.70 9.38 6.29 o 1 9 1 1285.40 1260.86 26.29 o 2 9 1 1667.49 1575.77 76.82 o 3 9 1 159.07 172.97 18.74 o 4 9 1 230.76 213.59 9.07 o 5 9 1 13.06 16.08 8.89 o 6 9 1 306.76 268.70 8.89 o 7 9 1 17.39 9.95 6.06 o 8 9 1 4.00 5.85 6.22 o 0 10 1 5528.69 5687.31 37.17 o 1 10 1 753.26 734.26 77.74 o 2 10 1 1771.01 1677.28 59.93 o 3 10 1 1008.25 940.56 11.74 o 4 10 1 25.83 22.78 4.93 o 5 10 1 375.28 358.09 9.73 o 6 10 1 9.97 11.42 7.73 o 7 10 1 13.27 8.93 8.57 o 8 10 1 0.29 -5.66 6.84 o 1 11 1 407.80 352.21 12.62 o 2 11 1 298.72 270.47 7.31 o 3 11 1 207.76 185.57 6.91 o 4 11 1 670.03 652.24 11.61 o 5 11 1 370.08 353.51 18.27 o 6 11 1 54.25 54.17 7.65 o 7 11 1 103.40 111.65 7.87 o 8 11 1 0.56 12.78 6.42 o 0 12 1 629.04 642.67 14.78 o 1 12 1 703.42 661.28 10.51 o 2 12 1 0.42 4.37 6.67 o 3 12 1 748.06 718.77 20.40 o 4 12 1 37.68 39.52 5.39 o 5 12 1 13.11 5.54 5.04 o 6 12 1 223.47 222.22 9.09 o 7 12 1 80.75 83.73 23.32 o 8 12 1 137.06 145.50 17.81 o 1 13 1 916.25 872.07 44.61 o 2 13 1 754.05 668.44 37.61 o 3 13 1 48.29 54.02 5.86 o 4 13 1 9.51 6.98 5.30 o 5 13 1 448.80 439.05 11.21 o 6 13 1 95.91 91.31 15.36 o 7 13 1 123.60 134.20 16.72 o 0 14 1 666.01 650.02 16.97 o 1 14 1 1066.31 1023.49 14.93 o 2 14 1 153.70 133.07 7.85 o 3 14 1 54.12 54.06 6.22 o 4 14 1 163.51 169.58 12.54 o 5 14 1 41.43 48.05 8.36 o 6 14 1 1.17 -4.54 5.93 o 7 14 1 5.83 4.28 6.89 o 1 15 1 31.21 37.66 5.94 o 2 15 1 85.70 107.81 15.53 o 3 15 1 99.36 107.45 7.14 o 4 15 1 96.71 96.17 8.66 o 5 15 1 1.02 -2.47 10.10 o 6 15 1 4.05 4.89 16.57 o 0 16 1 281.16 284.98 13.46 o 1 16 1 0.65 2.60 5.32 o 2 16 1 1.30 10.55 5.22 o 3 16 1 681.44 668.79 13.85 o 4 16 1 2.70 13.34 8.11 o 5 16 1 9.82 12.76 7.38 o 6 16 1 339.61 328.01 12.21 o 1 17 1 99.14 83.41 7.11 o 2 17 1 19.29 21.70 5.98 o 3 17 1 4.98 5.45 6.14 o 4 17 1 432.02 425.01 36.51 o 5 17 1 3.85 2.77 6.85 o 0 18 1 9.97 17.86 8.20 o 1 18 1 13.61 16.09 6.05 o 2 18 1 13.85 13.97 7.53 o 3 18 1 51.29 53.37 7.05 o 4 18 1 0.00 -6.61 6.61 o 1 19 1 213.70 207.12 13.54 o 2 19 1 208.12 197.09 10.18 o 3 19 1 16.73 27.86 7.34 o 0 20 1 37.76 21.68 10.73 o 1 20 1 251.23 273.82 11.64 o 0 0 2 59033.04 49844.68 538.64 o 1 0 2 6478.48 6269.05 440.48 o 2 0 2 17177.43 13445.73 3892.80 o 3 0 2 3027.63 3371.32 169.63 o 4 0 2 520.65 627.50 8.69 o 5 0 2 3294.47 3294.53 267.97 o 6 0 2 338.95 340.52 16.74 o 7 0 2 7.35 8.64 5.21 o 8 0 2 63.69 55.34 6.93 o 9 0 2 120.06 110.08 10.35 o 1 1 2 11610.21 11287.55 1374.75 o 2 1 2 6964.83 4566.63 1245.39 o 3 1 2 189.33 185.00 15.68 o 4 1 2 1074.56 1161.27 84.24 o 5 1 2 196.03 187.83 25.02 o 6 1 2 347.58 358.16 32.72 o 7 1 2 310.44 312.67 15.50 o 8 1 2 0.07 -5.97 5.97 o 9 1 2 46.88 53.57 6.78 o 0 2 2 1148.28 1257.84 12.22 o 1 2 2 219.43 214.66 19.19 o 2 2 2 485.79 476.78 99.77 o 3 2 2 268.32 297.33 13.80 o 4 2 2 198.66 198.70 18.04 o 5 2 2 140.77 143.64 6.02 o 6 2 2 214.55 229.80 20.80 o 7 2 2 414.22 400.84 21.60 o 8 2 2 8.96 5.48 9.81 o 9 2 2 96.75 92.02 7.80 o 1 3 2 2634.94 2693.27 171.41 o 2 3 2 150.08 120.14 17.58 o 3 3 2 1841.01 1772.52 157.78 o 4 3 2 696.71 712.46 65.57 o 5 3 2 3501.62 3650.02 173.50 o 6 3 2 3.76 -1.52 4.89 o 7 3 2 1031.17 1008.88 15.00 o 8 3 2 468.06 482.33 52.86 o 9 3 2 9.57 20.19 6.07 o 0 4 2 12628.21 14197.40 223.07 o 1 4 2 1499.61 1501.89 123.58 o 2 4 2 2391.70 2251.34 304.16 o 3 4 2 3864.25 3978.56 366.82 o 4 4 2 139.54 126.63 9.43 o 5 4 2 1621.85 1686.94 78.62 o 6 4 2 163.96 161.43 7.08 o 7 4 2 23.51 27.86 10.55 o 8 4 2 310.59 322.73 11.05 o 9 4 2 8.63 18.95 6.20 o 1 5 2 367.43 366.76 24.24 o 2 5 2 662.86 613.01 90.04 o 3 5 2 1875.00 1893.66 165.75 o 4 5 2 1899.86 1810.62 102.56 o 5 5 2 183.36 207.82 7.04 o 6 5 2 27.61 23.84 5.56 o 7 5 2 2.41 10.56 5.12 o 8 5 2 30.12 28.67 6.60 o 9 5 2 22.46 35.23 6.36 o 0 6 2 11356.18 10616.04 209.28 o 1 6 2 0.27 -0.48 2.51 o 2 6 2 2269.61 2422.60 207.43 o 3 6 2 5903.25 6146.82 552.21 o 4 6 2 114.54 98.57 5.50 o 5 6 2 628.42 630.97 42.68 o 6 6 2 1185.81 1208.15 26.19 o 7 6 2 203.07 198.56 9.10 o 8 6 2 36.28 30.69 6.93 o 9 6 2 109.56 121.60 8.90 o 1 7 2 1501.73 1492.53 102.28 o 2 7 2 273.63 268.77 19.73 o 3 7 2 317.85 293.94 25.62 o 4 7 2 2121.32 2228.68 73.09 o 5 7 2 249.29 231.41 8.02 o 6 7 2 0.10 3.51 5.45 o 7 7 2 185.03 204.03 10.01 o 8 7 2 1.33 -1.44 6.33 o 9 7 2 1.37 9.19 6.60 o 0 8 2 4305.24 4163.54 30.32 o 1 8 2 662.94 640.60 33.05 o 2 8 2 386.08 371.63 32.55 o 3 8 2 1600.56 1622.58 105.22 o 4 8 2 29.77 41.39 4.76 o 5 8 2 32.23 35.50 5.43 o 6 8 2 336.13 343.90 9.61 o 7 8 2 430.69 410.90 11.37 o 8 8 2 347.00 358.85 22.36 o 1 9 2 2784.61 2714.62 88.77 o 2 9 2 762.36 680.30 32.01 o 3 9 2 303.11 271.57 13.87 o 4 9 2 859.98 808.02 41.45 o 5 9 2 285.59 244.09 8.39 o 6 9 2 363.41 354.24 10.15 o 7 9 2 1.27 3.08 10.12 o 8 9 2 168.48 154.84 9.39 o 0 10 2 11.56 15.95 5.54 o 1 10 2 1101.87 1028.91 28.21 o 2 10 2 0.73 9.29 3.93 o 3 10 2 219.56 195.74 7.18 o 4 10 2 52.67 44.38 6.85 o 5 10 2 104.38 100.72 11.83 o 6 10 2 37.28 37.90 6.25 o 7 10 2 36.23 52.31 11.70 o 8 10 2 34.66 42.37 7.18 o 1 11 2 48.56 42.77 4.80 o 2 11 2 67.04 68.94 5.30 o 3 11 2 545.79 568.80 11.23 o 4 11 2 0.01 2.05 4.45 o 5 11 2 526.24 575.01 27.76 o 6 11 2 61.97 71.47 9.12 o 7 11 2 77.11 90.71 9.21 o 8 11 2 43.74 51.74 8.42 o 0 12 2 1914.74 1930.49 24.14 o 1 12 2 0.27 1.22 8.37 o 2 12 2 488.43 452.56 9.85 o 3 12 2 1583.43 1606.19 31.47 o 4 12 2 111.92 119.00 8.26 o 5 12 2 172.26 157.46 7.91 o 6 12 2 513.74 477.52 12.75 o 7 12 2 49.06 62.87 7.40 o 1 13 2 643.88 588.48 11.28 o 2 13 2 1054.35 1049.16 27.00 o 3 13 2 19.32 27.47 5.62 o 4 13 2 33.03 36.29 5.67 o 5 13 2 27.55 43.80 12.48 o 6 13 2 311.51 297.97 20.81 o 7 13 2 0.34 -1.30 7.11 o 0 14 2 2214.71 2125.33 28.96 o 1 14 2 737.92 693.94 26.65 o 2 14 2 738.97 671.74 13.81 o 3 14 2 255.01 216.48 8.53 o 4 14 2 40.93 47.20 5.97 o 5 14 2 138.30 138.22 8.37 o 6 14 2 37.83 49.74 7.41 o 1 15 2 22.51 12.75 7.78 o 2 15 2 34.59 25.15 5.83 o 3 15 2 21.57 25.35 6.00 o 4 15 2 0.36 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