#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/07/2230777.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_2230777_Fobs loop_ _publ_author_name 'Li, Li-Min' 'Li, Yu-Feng' 'Liu, Li' 'Zhang, Zeng-Hui' _publ_section_title ; Tris(1,10-phenanthroline)cobalt(II) bis(trichloroacetate) ; _journal_coeditor_code LH5253 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m973 _journal_volume 67 _journal_year 2011 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.940 _cell_angle_gamma 90.000 _cell_length_a 18.3670 _cell_length_b 10.7530 _cell_length_c 19.0200 _exptl_crystal_F_000 1867.70 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file lh5253Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 1 in Cc New: C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 673.97 _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+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-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 4 0 0 1872.03 1755.47 110.60 o 6 0 0 23296.43 23867.13 1348.13 o 8 0 0 15362.43 14503.01 822.41 o 10 0 0 5494.86 5016.46 661.00 o 12 0 0 5036.86 4449.58 351.35 o 14 0 0 447.24 348.88 171.99 o 16 0 0 11963.03 12096.65 663.89 o 18 0 0 2057.01 1975.15 443.81 o 20 0 0 993.97 886.60 76.42 o 22 0 0 703.96 715.43 119.38 o 3 1 0 45894.99 51080.90 2393.34 o 5 1 0 5111.55 4703.13 181.27 o 7 1 0 24813.13 25518.12 925.69 o 9 1 0 47598.06 51057.30 2279.39 o 11 1 0 1934.58 1867.44 85.58 o 13 1 0 4340.52 4210.52 172.57 o 15 1 0 210.45 208.26 31.07 o 17 1 0 128.43 120.86 85.08 o 19 1 0 1443.46 1548.58 102.60 o 21 1 0 5921.46 6166.68 293.39 o 23 1 0 3169.59 2928.29 277.11 o 0 2 0 166236.06 158322.92 14415.93 o 2 2 0 2326.07 2176.07 92.66 o 4 2 0 7541.73 7652.66 503.69 o 6 2 0 4368.91 4801.97 284.60 o 8 2 0 10129.16 11577.22 436.68 o 10 2 0 3683.37 4103.70 165.40 o 12 2 0 398.56 438.06 136.00 o 14 2 0 9239.28 8827.71 386.09 o 16 2 0 10034.37 9868.76 559.88 o 18 2 0 906.85 851.66 71.19 o 20 2 0 106.62 116.37 66.01 o 22 2 0 877.03 772.76 74.92 o 1 3 0 13885.18 14202.46 1309.86 o 3 3 0 5050.40 4726.99 157.74 o 5 3 0 8926.36 9498.72 595.80 o 7 3 0 5006.19 4627.10 151.33 o 9 3 0 1588.47 1912.98 198.06 o 11 3 0 3189.72 3108.98 248.74 o 13 3 0 749.08 743.27 72.46 o 15 3 0 3123.96 3334.21 201.51 o 17 3 0 284.43 236.60 57.00 o 19 3 0 566.62 725.18 119.33 o 21 3 0 730.98 704.57 67.61 o 0 4 0 1490.80 1433.56 236.75 o 2 4 0 6982.36 6516.98 358.39 o 4 4 0 9057.85 9879.59 412.35 o 6 4 0 36021.54 43338.93 3116.10 o 8 4 0 19324.57 20067.83 917.49 o 10 4 0 3055.29 2634.73 103.15 o 12 4 0 1378.43 1348.99 105.08 o 14 4 0 1942.45 1995.44 159.47 o 16 4 0 2161.37 1972.85 145.90 o 18 4 0 3330.83 2944.81 242.01 o 20 4 0 984.65 772.87 172.32 o 22 4 0 1133.31 1153.72 108.54 o 1 5 0 11073.85 10100.97 415.11 o 3 5 0 1364.31 1056.79 88.33 o 5 5 0 282.73 179.18 53.88 o 7 5 0 1915.81 2405.12 233.23 o 9 5 0 627.06 726.00 105.16 o 11 5 0 759.35 909.87 154.79 o 13 5 0 16523.42 15433.08 850.14 o 15 5 0 1016.36 1065.62 76.44 o 17 5 0 3718.18 4197.52 247.13 o 19 5 0 4518.14 5516.22 396.03 o 21 5 0 206.02 89.73 121.93 o 0 6 0 5513.32 4990.15 355.55 o 2 6 0 41.98 58.21 61.64 o 4 6 0 12743.23 12001.19 477.19 o 6 6 0 1104.66 1056.26 143.48 o 8 6 0 7397.07 7622.93 341.01 o 10 6 0 22410.30 22872.61 965.44 o 12 6 0 151.23 159.56 42.05 o 14 6 0 47.13 72.46 42.71 o 16 6 0 3673.41 3574.18 179.10 o 18 6 0 867.84 1079.50 157.52 o 20 6 0 7700.21 5884.10 1365.33 o 1 7 0 12774.22 12111.61 445.14 o 3 7 0 13035.08 11864.93 530.47 o 5 7 0 1204.37 1195.32 109.63 o 7 7 0 625.64 460.85 78.59 o 9 7 0 3355.32 3316.23 161.51 o 11 7 0 8.54 28.37 28.76 o 13 7 0 10658.42 10166.20 436.62 o 15 7 0 1414.16 1294.93 185.22 o 17 7 0 1417.84 1511.78 102.20 o 19 7 0 4189.00 4776.73 1193.84 o 0 8 0 11437.81 12162.71 1106.89 o 2 8 0 0.82 51.67 35.09 o 4 8 0 1162.23 1471.61 200.96 o 6 8 0 16341.23 15345.03 1083.61 o 8 8 0 375.89 447.51 73.50 o 10 8 0 3097.80 3074.55 161.78 o 12 8 0 1342.41 1295.60 183.54 o 14 8 0 588.74 608.45 118.95 o 16 8 0 74.43 109.95 38.97 o 18 8 0 2.71 -9.02 51.15 o 1 9 0 250.35 146.59 102.33 o 3 9 0 7830.01 7785.93 534.57 o 5 9 0 28.97 50.77 46.51 o 7 9 0 214.52 98.84 63.83 o 9 9 0 339.89 411.47 73.66 o 11 9 0 130.59 168.10 71.21 o 13 9 0 518.86 483.84 56.74 o 15 9 0 1060.19 1268.55 159.40 o 17 9 0 93.74 71.32 84.20 o 0 10 0 743.21 1421.34 259.46 o 2 10 0 3097.75 2869.91 309.80 o 4 10 0 72.13 100.33 43.55 o 6 10 0 45.79 147.76 59.24 o 8 10 0 271.59 517.92 145.90 o 10 10 0 1936.82 1946.30 208.44 o 12 10 0 2218.11 1822.35 151.59 o 14 10 0 632.23 653.29 83.84 o 16 10 0 717.88 883.68 242.85 o 1 11 0 42.50 120.90 50.63 o 3 11 0 4132.36 3996.73 384.73 o 5 11 0 19.08 32.00 35.44 o 7 11 0 3566.54 3622.14 214.35 o 9 11 0 4725.90 4958.41 454.86 o 11 11 0 371.51 670.23 217.11 o 13 11 0 1771.35 1904.79 346.56 o 0 12 0 9265.14 9068.02 1186.56 o 2 12 0 129.07 192.15 78.74 o 4 12 0 4203.24 4359.04 334.24 o 6 12 0 6682.12 6927.45 689.28 o 8 12 0 25.15 134.67 65.52 o 10 12 0 1118.63 1153.32 180.14 o 1 13 0 357.05 479.47 92.87 o 3 13 0 2702.95 2713.23 200.12 o 5 13 0 331.26 268.71 69.18 o 7 13 0 1056.29 1086.67 220.19 o -23 1 1 317.82 248.74 103.92 o -21 1 1 1111.13 1059.56 119.19 o -19 1 1 2310.58 2276.25 133.82 o -17 1 1 129.40 151.84 31.54 o -15 1 1 1133.84 964.62 62.29 o -13 1 1 596.63 620.31 61.96 o -11 1 1 2291.73 2274.79 104.96 o -9 1 1 8721.28 7815.15 303.03 o -7 1 1 1234.20 1325.27 65.80 o -5 1 1 1881.45 1916.39 61.18 o -3 1 1 4529.97 4096.36 139.08 o 3 1 1 150.02 219.82 26.98 o 5 1 1 446.96 401.98 53.55 o 7 1 1 430.47 339.83 38.92 o 9 1 1 5.24 14.48 7.58 o 11 1 1 2221.57 1924.52 147.31 o 13 1 1 215.87 215.12 38.91 o 15 1 1 5263.54 5056.53 235.00 o 17 1 1 363.99 396.39 55.55 o 19 1 1 7.11 4.51 17.81 o 21 1 1 736.47 600.39 113.17 o 23 1 1 3.43 -0.10 14.25 o -22 2 1 283.32 385.85 92.10 o -20 2 1 3.33 33.01 27.49 o -18 2 1 2789.91 3108.55 382.06 o -16 2 1 71.26 93.67 64.64 o -14 2 1 1446.98 1489.80 100.07 o -12 2 1 23102.03 23030.98 992.75 o -10 2 1 465.77 452.93 67.86 o -8 2 1 1183.19 1910.39 201.59 o -6 2 1 12017.11 12793.09 904.95 o -4 2 1 6112.90 6048.53 309.29 o -2 2 1 11278.38 13194.37 1633.61 o 0 2 1 1150.21 1006.84 52.39 o 2 2 1 6278.10 5379.45 361.50 o 4 2 1 5013.87 5144.99 221.65 o 6 2 1 290.10 311.03 28.00 o 8 2 1 13160.68 12020.13 464.72 o 10 2 1 19.42 65.30 24.89 o 12 2 1 7021.72 7842.38 395.45 o 14 2 1 3882.18 3513.94 158.90 o 16 2 1 14.41 64.32 42.88 o 18 2 1 1095.63 1226.26 177.76 o 20 2 1 1777.80 2286.96 288.63 o 22 2 1 11.40 10.47 29.07 o -23 3 1 489.90 367.22 69.69 o -21 3 1 2231.34 2758.03 200.74 o -19 3 1 54.17 82.03 47.06 o -17 3 1 14.77 49.82 32.40 o -15 3 1 5077.56 5494.30 280.84 o -13 3 1 3065.62 3555.09 382.37 o -11 3 1 4688.65 4958.94 184.35 o -9 3 1 10201.94 9995.78 515.57 o -7 3 1 14312.21 16031.12 693.17 o -5 3 1 48300.04 52220.13 2218.25 o -3 3 1 6398.40 7488.07 436.92 o -1 3 1 156.93 84.61 31.65 o 1 3 1 7637.59 8172.61 664.53 o 3 3 1 26817.73 27105.82 933.31 o 5 3 1 18213.28 19627.61 1809.61 o 7 3 1 23842.20 25400.94 1044.31 o 9 3 1 92.10 222.41 70.31 o 11 3 1 37239.58 38058.07 1811.74 o 13 3 1 1980.18 2107.88 119.38 o 15 3 1 1305.49 1398.45 180.82 o 17 3 1 299.90 527.32 112.82 o 19 3 1 93.44 99.73 32.45 o 21 3 1 2047.04 1872.37 186.92 o -22 4 1 439.97 594.25 98.03 o -20 4 1 191.40 152.68 45.90 o -18 4 1 741.40 731.19 89.45 o -16 4 1 1181.37 1183.79 160.45 o -14 4 1 11657.03 11658.59 583.61 o -12 4 1 6354.11 6278.42 309.81 o -10 4 1 247.13 432.72 51.89 o -8 4 1 20823.15 18644.72 686.17 o -6 4 1 93.72 179.23 36.70 o -4 4 1 395.78 448.26 43.50 o -2 4 1 33310.15 39292.86 4411.81 o 0 4 1 1253.78 1174.24 133.59 o 2 4 1 2758.67 2351.26 189.26 o 4 4 1 50928.23 54268.80 2165.40 o 6 4 1 129.06 192.68 115.77 o 8 4 1 17745.57 18777.35 1056.87 o 10 4 1 2851.38 2813.26 153.99 o 12 4 1 362.81 446.01 103.74 o 14 4 1 4961.99 4517.07 442.75 o 16 4 1 1754.29 1382.64 142.74 o 18 4 1 1811.29 1524.66 218.37 o 20 4 1 3452.15 3698.28 410.64 o 22 4 1 46.47 46.00 34.72 o -21 5 1 2533.65 2763.74 466.07 o -19 5 1 3619.25 3207.19 262.44 o -17 5 1 2264.58 2207.01 183.70 o -15 5 1 419.91 514.58 53.81 o -13 5 1 989.74 1114.69 96.06 o -11 5 1 5447.14 5954.19 213.22 o -9 5 1 3392.80 3625.80 162.07 o -7 5 1 6516.57 7643.74 614.33 o -5 5 1 4269.81 3707.97 146.77 o -3 5 1 26.04 -1.30 17.05 o -1 5 1 1524.17 1673.76 167.99 o 1 5 1 8643.38 8073.89 347.24 o 3 5 1 9918.17 10286.14 408.95 o 5 5 1 9.70 25.70 15.73 o 7 5 1 1682.78 1389.52 88.01 o 9 5 1 109.88 143.22 35.44 o 11 5 1 8273.46 7564.66 548.47 o 13 5 1 1737.64 1719.12 113.45 o 15 5 1 1113.86 1632.71 186.02 o 17 5 1 3168.06 3167.91 233.72 o 19 5 1 713.08 775.35 91.43 o 21 5 1 43.25 57.02 39.75 o -20 6 1 273.38 251.13 87.31 o -18 6 1 0.91 6.61 20.10 o -16 6 1 10.14 33.47 31.32 o -14 6 1 776.39 584.07 61.63 o -12 6 1 2085.70 1861.94 105.47 o -10 6 1 6135.95 6045.78 244.00 o -8 6 1 4.40 33.79 21.86 o -6 6 1 117.92 183.32 37.36 o -4 6 1 90.84 51.38 24.81 o -2 6 1 4483.12 4382.46 219.57 o 0 6 1 490.21 657.86 126.74 o 2 6 1 4467.81 4152.97 342.52 o 4 6 1 3.92 43.53 25.21 o 6 6 1 2551.55 2772.28 165.86 o 8 6 1 859.08 640.82 167.25 o 10 6 1 782.41 840.25 67.55 o 12 6 1 617.48 604.19 49.61 o 14 6 1 80.37 122.12 36.91 o 16 6 1 583.75 501.50 66.41 o 18 6 1 75.94 77.65 40.24 o 20 6 1 845.93 719.32 79.64 o -19 7 1 270.61 51.79 71.73 o -17 7 1 974.21 1044.34 99.48 o -15 7 1 108.23 145.01 42.30 o -13 7 1 1367.61 1256.49 82.06 o -11 7 1 512.22 403.61 110.99 o -9 7 1 1167.04 1278.19 135.90 o -7 7 1 1655.06 2079.85 147.92 o -5 7 1 14598.83 15136.68 724.86 o -3 7 1 5919.13 6934.28 404.24 o -1 7 1 891.27 1018.65 100.42 o 1 7 1 19210.73 19268.65 720.35 o 3 7 1 1520.50 1733.94 134.08 o 5 7 1 1858.41 1841.76 105.33 o 7 7 1 5770.52 5862.79 276.17 o 9 7 1 5471.95 5631.14 600.49 o 11 7 1 549.88 578.06 57.86 o 13 7 1 84.98 94.34 34.20 o 15 7 1 1.91 43.96 34.19 o 17 7 1 582.18 596.64 79.09 o 19 7 1 4538.65 5251.21 827.59 o -18 8 1 565.88 467.60 176.26 o -16 8 1 47.85 9.64 24.62 o -14 8 1 1065.03 938.20 91.48 o -12 8 1 727.67 708.02 65.86 o -10 8 1 1146.87 1046.03 188.70 o -8 8 1 9190.51 9546.75 411.96 o -6 8 1 1849.07 2009.01 156.15 o -4 8 1 815.99 754.79 84.23 o -2 8 1 30924.81 30723.47 1401.83 o 0 8 1 2720.42 3652.88 562.03 o 2 8 1 2191.15 1828.98 187.35 o 4 8 1 10059.56 10069.61 448.57 o 6 8 1 3159.02 3581.83 251.73 o 8 8 1 1963.21 2406.54 281.71 o 10 8 1 79.48 41.28 43.38 o 12 8 1 72.09 44.19 28.80 o 14 8 1 1798.21 1631.91 170.43 o 16 8 1 144.86 89.79 56.36 o 18 8 1 15.55 66.63 108.12 o -17 9 1 106.42 153.14 99.85 o -15 9 1 2416.84 2191.50 480.70 o -13 9 1 5623.61 5547.64 244.43 o -11 9 1 1253.69 1280.91 137.72 o -9 9 1 4997.57 5011.46 244.34 o -7 9 1 55.28 -1.19 24.10 o -5 9 1 4252.25 4165.00 215.51 o -3 9 1 1189.00 1315.94 149.80 o -1 9 1 1126.66 1046.18 177.76 o 1 9 1 4618.09 4353.77 323.56 o 3 9 1 4495.05 4699.40 219.50 o 5 9 1 3205.60 3283.96 247.91 o 7 9 1 97.05 127.18 55.01 o 9 9 1 41.47 24.70 19.13 o 11 9 1 3597.84 3278.27 208.03 o 13 9 1 4.41 15.43 22.84 o 15 9 1 2344.06 2462.13 167.99 o 17 9 1 319.41 181.14 155.07 o -16 10 1 111.47 138.40 143.44 o -14 10 1 8.97 23.23 40.93 o -12 10 1 2719.39 2838.08 195.35 o -10 10 1 354.29 404.89 80.50 o -8 10 1 854.29 1053.92 105.85 o -6 10 1 4874.15 4905.04 623.79 o -4 10 1 330.60 265.80 61.83 o -2 10 1 2505.99 2161.96 271.94 o 0 10 1 569.87 613.88 82.04 o 2 10 1 3676.15 3951.63 223.19 o 4 10 1 2072.22 2045.03 126.13 o 6 10 1 1035.70 1066.36 147.92 o 8 10 1 1994.97 2165.61 220.40 o 10 10 1 599.60 471.10 194.23 o 12 10 1 1316.44 1597.37 137.61 o 14 10 1 394.62 487.82 80.18 o 16 10 1 11.75 48.88 112.87 o -13 11 1 202.63 226.01 115.30 o -11 11 1 903.97 967.36 213.94 o -9 11 1 1641.40 1698.71 147.32 o -7 11 1 350.23 441.20 77.17 o -5 11 1 709.31 822.44 114.59 o -3 11 1 25.43 35.28 37.54 o -1 11 1 816.05 892.15 95.18 o 1 11 1 3353.32 4259.28 357.30 o 3 11 1 111.91 153.74 49.33 o 5 11 1 667.12 696.61 88.90 o 7 11 1 9.28 28.70 37.05 o 9 11 1 102.30 54.46 26.38 o 11 11 1 443.45 426.68 87.57 o 13 11 1 2.14 3.38 27.28 o -12 12 1 37.12 50.94 49.71 o -10 12 1 34.53 13.83 45.00 o -8 12 1 529.14 777.58 164.50 o -6 12 1 1553.69 1637.70 129.98 o -4 12 1 2123.77 2138.01 164.22 o -2 12 1 3630.54 3558.92 455.63 o 0 12 1 200.60 243.36 65.11 o 2 12 1 89.75 78.09 49.03 o 4 12 1 326.10 242.79 66.71 o 6 12 1 2338.99 2692.83 289.23 o 8 12 1 656.18 677.29 93.09 o 10 12 1 783.28 1173.37 210.74 o -7 13 1 39.83 67.24 26.61 o -5 13 1 2543.14 3339.00 275.48 o -3 13 1 1721.80 2175.69 182.64 o -1 13 1 93.95 121.29 63.08 o 1 13 1 423.18 479.72 112.59 o 3 13 1 25.98 134.13 58.81 o 5 13 1 1.36 12.74 42.81 o 7 13 1 39.91 33.50 36.13 o -22 0 2 5889.50 5733.43 368.26 o -20 0 2 30.13 107.83 47.99 o -18 0 2 353.59 359.92 80.44 o -16 0 2 9.82 47.89 53.75 o -14 0 2 25.86 99.07 51.70 o -12 0 2 1291.16 1171.40 157.83 o -10 0 2 76769.03 86429.33 6882.73 o -8 0 2 1656.97 1432.01 353.43 o -6 0 2 465.98 497.32 65.38 o -4 0 2 120959.94 111315.44 9074.12 o 2 0 2 77659.57 92027.43 6932.51 o 4 0 2 37539.74 42692.55 2715.81 o 6 0 2 142553.14 161385.28 14788.61 o 8 0 2 3258.91 4200.79 247.36 o 10 0 2 50444.29 62128.93 4629.17 o 12 0 2 3755.48 3722.94 379.06 o 14 0 2 314.56 338.20 56.60 o 16 0 2 3688.48 3789.63 550.38 o 18 0 2 9602.39 10006.05 811.41 o 20 0 2 3665.58 2039.59 760.15 o 22 0 2 82.20 8.03 13.38 o -23 1 2 323.08 265.72 90.51 o -21 1 2 913.69 816.98 76.99 o -19 1 2 9703.95 9814.28 863.53 o -17 1 2 1271.15 1416.39 81.40 o -15 1 2 6963.96 7408.62 363.54 o -13 1 2 10302.99 9847.96 379.00 o -11 1 2 872.42 988.36 166.15 o -9 1 2 255.79 309.77 44.47 o -7 1 2 10922.55 10224.94 357.47 o -5 1 2 1835.35 1723.87 67.12 o -3 1 2 205.79 261.00 22.92 o 1 1 2 3842.93 3767.14 120.32 o 3 1 2 8556.63 10352.66 1100.68 o 5 1 2 495.92 559.70 34.69 o 7 1 2 11547.25 12017.96 568.10 o 9 1 2 3202.33 2513.47 161.41 o 11 1 2 8935.76 9039.69 442.00 o 13 1 2 8038.89 8065.83 445.56 o 15 1 2 14674.33 15686.32 859.49 o 17 1 2 409.14 280.57 55.11 o 19 1 2 1483.13 1567.86 216.71 o 21 1 2 2.73 8.63 12.35 o -22 2 2 666.07 839.31 151.09 o -20 2 2 16.02 13.55 25.92 o -18 2 2 1076.51 1102.06 95.42 o -16 2 2 5469.32 5481.67 249.30 o -14 2 2 1001.06 975.30 97.36 o -12 2 2 4159.74 3705.07 153.01 o -10 2 2 15869.64 15569.42 626.52 o -8 2 2 27275.49 28626.14 1211.07 o -6 2 2 279.67 390.69 68.93 o -4 2 2 44.62 43.24 9.41 o -2 2 2 12460.61 13817.74 989.11 o 0 2 2 802.85 780.74 96.29 o 2 2 2 130189.52 147734.17 8173.32 o 4 2 2 6726.07 7492.23 811.94 o 6 2 2 14150.17 14134.21 536.00 o 8 2 2 85.20 43.81 31.79 o 10 2 2 4.34 16.75 14.99 o 12 2 2 12.99 5.00 9.12 o 14 2 2 755.45 976.69 130.67 o 16 2 2 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