#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/79/2217986.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_2217986_Fobs loop_ _publ_author_name 'Yunus, Uzma' 'Tahir, Muhammad Kalim' 'Bhatti, Moazzam Hussain' 'Wong, Wai-Yeung' _publ_section_title ; 2-Propyl-4H-thiazolo[3,2-a][1,3,5]triazine-4-thione ; _journal_coeditor_code PK2086 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o722 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.505 _cell_angle_gamma 90.000 _cell_length_a 9.3240 _cell_length_b 14.9973 _cell_length_c 6.8063 _exptl_crystal_F_000 440.00 _reflns_d_resolution_high 0.7502 _[local]_cod_data_source_file pk2086Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wy1803wc' _shelx_refln_list_code 4 _shelx_F_calc_maximum 215.06 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 7.04 8.92 0.58 o 3 0 0 2453.96 2414.47 29.78 o 4 0 0 111.28 105.93 4.12 o 5 0 0 2412.83 2572.27 88.96 o 6 0 0 1762.93 1909.53 32.39 o 7 0 0 209.57 225.96 4.56 o 8 0 0 185.47 166.84 3.80 o 9 0 0 344.16 313.63 8.96 o 10 0 0 0.91 2.15 1.43 o 11 0 0 13.77 10.03 1.79 o 12 0 0 93.63 96.37 4.66 o 1 1 0 2228.55 2044.12 44.96 o 2 1 0 5352.48 5426.13 66.61 o 3 1 0 3416.43 3156.65 67.77 o 4 1 0 1245.62 1303.99 13.86 o 5 1 0 155.11 140.35 1.78 o 6 1 0 791.01 817.83 11.36 o 7 1 0 778.36 746.95 8.74 o 8 1 0 22.65 30.29 1.65 o 9 1 0 288.57 290.55 4.76 o 10 1 0 1.11 1.07 1.01 o 11 1 0 91.92 90.82 3.04 o 12 1 0 41.50 41.57 2.28 o 0 2 0 4014.11 3462.53 71.75 o 1 2 0 612.56 614.04 11.96 o 2 2 0 25.79 36.49 1.14 o 5 2 0 1653.18 1782.70 22.29 o 6 2 0 162.43 156.07 2.74 o 7 2 0 1517.54 1501.94 16.70 o 8 2 0 230.68 209.75 3.65 o 9 2 0 477.92 507.73 7.52 o 10 2 0 587.43 603.97 8.90 o 11 2 0 39.88 36.76 2.03 o 12 2 0 77.42 78.62 6.63 o 1 3 0 128.12 120.82 1.50 o 2 3 0 678.54 657.27 6.43 o 3 3 0 0.41 1.06 0.21 o 4 3 0 167.15 186.34 2.41 o 5 3 0 636.43 602.41 6.90 o 6 3 0 480.80 425.39 5.20 o 7 3 0 299.63 318.43 4.75 o 9 3 0 15.24 18.11 1.16 o 10 3 0 71.74 73.45 2.20 o 11 3 0 418.63 411.36 8.23 o 12 3 0 190.44 180.28 4.68 o 0 4 0 170.56 191.50 3.30 o 1 4 0 2434.89 2448.24 27.07 o 2 4 0 1637.39 1757.39 17.27 o 3 4 0 267.68 327.88 3.36 o 4 4 0 951.23 1071.84 11.04 o 5 4 0 218.45 192.81 2.55 o 6 4 0 219.99 195.08 2.73 o 7 4 0 59.72 58.71 1.29 o 8 4 0 3.29 3.55 0.74 o 9 4 0 84.34 79.89 3.22 o 10 4 0 144.79 145.40 3.67 o 11 4 0 32.55 34.36 1.58 o 1 5 0 4444.34 4639.46 49.12 o 2 5 0 914.69 871.84 11.85 o 3 5 0 809.71 946.23 9.28 o 4 5 0 280.58 202.54 2.33 o 5 5 0 149.79 118.56 1.59 o 6 5 0 51.89 58.50 1.11 o 7 5 0 1309.27 1277.09 14.36 o 8 5 0 454.31 463.36 6.94 o 9 5 0 1.59 0.72 0.68 o 10 5 0 31.48 30.26 1.45 o 11 5 0 24.99 23.05 3.40 o 0 6 0 4300.20 4479.59 67.08 o 1 6 0 1012.30 986.43 15.12 o 2 6 0 170.69 166.00 2.31 o 3 6 0 1439.69 1542.72 14.89 o 4 6 0 457.36 527.11 5.42 o 5 6 0 0.00 1.07 0.34 o 6 6 0 362.10 366.41 4.03 o 7 6 0 27.83 30.67 1.07 o 8 6 0 8.81 11.53 0.75 o 9 6 0 120.65 110.03 3.01 o 10 6 0 44.96 41.15 1.89 o 11 6 0 12.98 13.61 2.15 o 1 7 0 824.09 849.14 10.85 o 2 7 0 42.88 39.93 0.84 o 3 7 0 187.93 211.29 2.43 o 4 7 0 58.48 62.67 1.08 o 5 7 0 466.35 463.25 4.90 o 6 7 0 139.36 138.11 1.91 o 7 7 0 75.58 82.77 1.65 o 8 7 0 21.61 22.40 1.09 o 9 7 0 3.19 5.44 1.25 o 10 7 0 15.34 15.76 2.15 o 11 7 0 5.49 5.01 1.79 o 0 8 0 3015.05 3147.42 47.37 o 1 8 0 1463.86 1492.68 18.82 o 2 8 0 1776.39 1749.09 32.03 o 3 8 0 1159.83 1089.80 10.73 o 4 8 0 341.80 343.62 3.75 o 5 8 0 11.93 12.41 0.60 o 6 8 0 244.69 244.82 3.30 o 7 8 0 246.05 231.84 3.85 o 8 8 0 8.89 11.69 1.25 o 9 8 0 115.32 114.29 4.66 o 10 8 0 45.15 44.42 3.22 o 11 8 0 71.50 72.37 4.30 o 1 9 0 537.17 511.09 6.90 o 2 9 0 544.26 567.89 6.54 o 3 9 0 8.94 6.26 0.77 o 4 9 0 190.37 185.67 2.63 o 5 9 0 559.56 563.70 6.67 o 6 9 0 1001.00 984.83 12.97 o 7 9 0 480.90 434.33 7.85 o 8 9 0 7.41 8.85 1.12 o 9 9 0 1.25 1.07 1.43 o 10 9 0 0.00 -0.36 1.43 o 0 10 0 49.08 50.31 1.63 o 2 10 0 15.88 12.81 0.83 o 3 10 0 66.67 73.31 1.43 o 4 10 0 156.47 160.57 2.37 o 5 10 0 914.20 898.68 11.73 o 6 10 0 2.29 1.23 0.86 o 7 10 0 1091.09 995.21 16.47 o 8 10 0 8.20 7.16 1.12 o 9 10 0 306.15 307.85 9.32 o 10 10 0 822.25 832.04 21.16 o 1 11 0 121.51 113.68 2.65 o 2 11 0 23.11 19.78 1.28 o 3 11 0 819.32 790.49 9.05 o 4 11 0 278.42 259.58 4.24 o 5 11 0 36.41 34.71 1.30 o 6 11 0 182.02 193.90 4.17 o 7 11 0 0.20 0.05 0.90 o 8 11 0 461.55 458.21 16.13 o 9 11 0 519.10 542.03 14.70 o 10 11 0 26.19 25.79 2.87 o 0 12 0 2486.64 2503.59 52.58 o 1 12 0 21.79 28.62 1.97 o 2 12 0 654.29 607.86 11.84 o 3 12 0 160.96 159.50 2.90 o 4 12 0 377.07 368.63 5.45 o 5 12 0 347.12 346.98 5.22 o 6 12 0 147.92 141.23 3.67 o 7 12 0 15.78 18.83 1.43 o 8 12 0 152.03 158.33 4.03 o 9 12 0 1.32 2.79 1.12 o 1 13 0 1499.70 1486.00 22.61 o 2 13 0 845.63 803.94 12.94 o 3 13 0 1.33 1.07 0.76 o 4 13 0 608.66 601.88 10.01 o 5 13 0 370.09 364.08 5.58 o 6 13 0 181.87 173.51 4.17 o 7 13 0 183.49 185.85 4.43 o 8 13 0 137.10 147.66 5.55 o 9 13 0 0.34 -0.36 1.01 o 0 14 0 795.55 818.29 18.65 o 1 14 0 1162.56 1140.11 17.89 o 2 14 0 0.10 1.69 0.86 o 3 14 0 423.60 439.57 7.73 o 4 14 0 2.16 1.25 0.76 o 5 14 0 274.09 251.93 7.17 o 6 14 0 64.20 63.41 3.22 o 7 14 0 51.83 57.03 2.40 o 8 14 0 130.50 137.44 3.94 o 1 15 0 29.98 41.91 2.69 o 2 15 0 140.44 107.48 5.91 o 3 15 0 194.98 189.34 4.17 o 4 15 0 119.67 125.09 3.29 o 5 15 0 262.59 273.07 7.88 o 6 15 0 565.38 573.63 14.34 o 7 15 0 7.67 8.96 1.79 o 8 15 0 236.64 241.87 7.88 o 0 16 0 25.73 26.87 2.15 o 1 16 0 1.73 2.87 1.01 o 3 16 0 46.96 48.90 2.03 o 4 16 0 410.68 419.09 7.73 o 5 16 0 229.63 239.72 7.52 o 6 16 0 4.61 5.37 1.43 o 7 16 0 104.74 107.84 4.66 o 1 17 0 249.15 251.03 5.32 o 2 17 0 203.72 222.88 6.81 o 3 17 0 1.83 1.61 1.25 o 4 17 0 104.35 99.09 3.04 o 5 17 0 33.18 35.82 2.87 o 6 17 0 1.37 0.36 1.43 o 0 18 0 283.80 277.73 8.24 o 1 18 0 0.06 0.54 1.01 o 2 18 0 98.47 103.18 4.30 o 3 18 0 189.74 197.67 4.56 o 4 18 0 71.55 69.87 2.53 o 1 19 0 0.51 0.18 1.01 o 3 19 0 41.52 44.27 2.51 o -12 1 1 193.26 200.41 8.78 o -11 1 1 512.11 524.12 8.00 o -10 1 1 1.72 0.82 0.61 o -9 1 1 89.65 90.73 1.87 o -8 1 1 228.92 236.41 4.81 o -7 1 1 2.06 2.60 0.49 o -6 1 1 415.73 387.68 4.69 o -5 1 1 1702.19 1772.92 19.33 o -4 1 1 685.47 762.40 7.64 o -3 1 1 966.81 1039.36 18.44 o -2 1 1 9.29 11.15 0.48 o -1 1 1 2364.71 2386.51 29.54 o 0 1 1 252.97 268.99 5.75 o 1 1 1 2896.55 2908.23 45.11 o 2 1 1 2514.75 2700.84 34.20 o 3 1 1 33.80 45.02 1.03 o 4 1 1 934.23 972.88 12.44 o 5 1 1 1042.64 1027.61 23.35 o 7 1 1 45.26 53.20 2.03 o 8 1 1 19.16 20.93 1.38 o 9 1 1 157.93 157.40 3.94 o 10 1 1 143.93 150.15 3.80 o 11 1 1 487.28 521.11 11.47 o 12 1 1 77.93 79.06 3.04 o -12 2 1 125.21 128.31 4.23 o -11 2 1 27.41 29.08 1.37 o -10 2 1 193.89 198.46 5.92 o -9 2 1 0.03 0.36 0.47 o -8 2 1 1528.82 1486.64 19.50 o -7 2 1 445.11 439.88 5.51 o -6 2 1 120.98 108.69 1.59 o -5 2 1 1381.95 1569.21 15.36 o -4 2 1 1245.13 1346.14 13.15 o -3 2 1 1162.25 1257.69 12.23 o -2 2 1 194.21 194.16 2.84 o -1 2 1 2089.54 1918.40 62.02 o 0 2 1 25.08 29.77 0.67 o 1 2 1 2545.30 2505.41 38.81 o 2 2 1 0.43 0.61 0.31 o 3 2 1 951.23 1031.27 11.28 o 4 2 1 2287.73 2616.41 28.19 o 5 2 1 21.28 27.26 1.03 o 6 2 1 22.13 22.21 1.79 o 7 2 1 1626.57 1589.59 35.95 o 8 2 1 768.28 720.71 17.58 o 9 2 1 174.95 193.12 4.43 o 10 2 1 99.29 101.41 3.04 o 11 2 1 6.36 6.82 1.27 o 12 2 1 217.13 226.10 7.88 o -12 3 1 0.98 2.15 1.43 o -11 3 1 13.90 12.50 1.09 o -10 3 1 28.75 30.66 1.37 o -9 3 1 44.31 52.83 1.65 o -8 3 1 80.45 95.73 2.26 o -7 3 1 204.64 202.41 2.95 o -6 3 1 57.31 54.15 1.08 o -5 3 1 1435.96 1533.02 14.81 o -4 3 1 2764.02 2926.30 32.04 o -3 3 1 0.55 0.57 0.17 o -2 3 1 1094.07 1165.70 10.31 o -1 3 1 366.05 376.60 6.35 o 0 3 1 340.96 348.91 4.48 o 1 3 1 2217.76 2299.34 28.54 o 2 3 1 83.95 92.87 2.55 o 3 3 1 107.85 112.52 1.56 o 4 3 1 5483.04 5900.46 62.99 o 5 3 1 381.54 418.55 4.97 o 6 3 1 452.62 473.62 5.69 o 7 3 1 0.60 3.00 0.57 o 8 3 1 18.08 24.07 1.16 o 9 3 1 136.87 137.77 5.02 o 10 3 1 1.09 0.00 0.86 o 11 3 1 5.54 4.96 1.12 o 12 3 1 0.48 -1.43 1.43 o -12 4 1 4.15 5.56 1.27 o -11 4 1 1.01 0.72 1.43 o -10 4 1 26.06 23.94 1.30 o -9 4 1 15.58 14.55 0.95 o -8 4 1 244.21 215.21 3.65 o -6 4 1 1101.27 1086.79 17.40 o -5 4 1 681.96 690.14 6.95 o -4 4 1 724.94 740.85 7.37 o -3 4 1 4337.51 4401.31 41.81 o -2 4 1 402.17 366.82 4.81 o -1 4 1 5640.88 5798.74 70.08 o 0 4 1 9249.05 9051.47 109.03 o 1 4 1 1127.08 1279.09 13.76 o 2 4 1 1653.90 1652.18 19.89 o 3 4 1 6027.40 6295.93 67.12 o 4 4 1 31.25 31.70 1.19 o 5 4 1 1000.82 997.72 11.22 o 6 4 1 984.57 989.68 11.21 o 7 4 1 226.90 207.59 3.04 o 8 4 1 82.16 67.92 1.51 o 9 4 1 14.29 16.19 1.38 o 10 4 1 10.65 8.73 1.27 o 11 4 1 11.31 12.08 1.38 o -12 5 1 28.53 28.30 2.51 o -11 5 1 62.48 62.84 3.22 o -10 5 1 71.87 63.65 11.64 o -8 5 1 38.66 41.48 1.42 o -7 5 1 210.79 193.01 2.86 o -6 5 1 388.97 385.86 4.78 o -5 5 1 92.97 95.83 1.32 o -4 5 1 818.14 824.75 8.14 o -3 5 1 331.59 342.06 3.58 o -2 5 1 283.02 287.12 5.21 o -1 5 1 870.03 818.62 10.22 o 0 5 1 0.69 3.72 0.27 o 1 5 1 929.80 945.75 10.29 o 2 5 1 111.57 117.19 1.43 o 3 5 1 1051.39 1110.57 10.83 o 4 5 1 33.00 29.30 6.09 o 5 5 1 27.73 29.29 1.11 o 6 5 1 443.12 409.81 5.11 o 7 5 1 265.72 263.32 3.63 o 8 5 1 74.01 68.76 1.56 o 9 5 1 25.55 24.21 1.24 o 10 5 1 18.82 20.72 1.77 o 11 5 1 101.80 98.90 3.29 o -10 6 1 992.19 993.16 24.58 o -9 6 1 92.96 98.66 2.91 o -8 6 1 354.48 329.15 15.59 o -7 6 1 1389.50 1398.34 23.77 o -6 6 1 27.28 25.96 0.93 o -5 6 1 110.21 99.69 1.43 o -4 6 1 1276.59 1259.48 14.50 o -3 6 1 63.90 70.53 1.07 o -2 6 1 569.69 585.70 7.52 o -1 6 1 578.28 591.80 7.59 o 0 6 1 78.90 98.29 1.89 o 1 6 1 717.90 789.99 9.58 o 2 6 1 0.24 2.44 0.25 o 3 6 1 314.70 335.12 4.07 o 4 6 1 398.15 372.67 3.97 o 5 6 1 518.32 522.56 5.51 o 6 6 1 219.57 236.70 2.85 o 7 6 1 799.45 766.41 8.01 o 8 6 1 165.18 145.66 2.82 o 9 6 1 545.47 543.56 8.00 o 10 6 1 950.39 906.96 15.72 o 11 6 1 21.39 25.79 2.87 o -11 7 1 353.63 347.40 7.34 o -10 7 1 28.13 26.72 1.63 o -9 7 1 494.51 489.17 9.50 o -8 7 1 104.42 121.03 3.16 o -7 7 1 255.55 249.32 4.13 o -6 7 1 1959.99 1964.72 24.76 o -5 7 1 1140.26 1140.22 12.50 o -4 7 1 1.93 0.56 0.34 o -3 7 1 1.06 1.65 0.57 o -2 7 1 551.27 621.42 8.06 o -1 7 1 1927.18 2163.75 26.54 o 0 7 1 251.21 272.09 3.79 o 1 7 1 1246.65 1404.54 15.14 o 2 7 1 653.50 753.09 10.41 o 3 7 1 244.38 224.73 2.56 o 4 7 1 156.47 178.66 2.21 o 5 7 1 1028.88 1026.99 10.24 o 6 7 1 1090.60 1066.07 10.72 o 7 7 1 126.81 116.73 2.05 o 8 7 1 413.26 440.10 10.62 o 9 7 1 155.98 154.86 3.61 o 10 7 1 55.37 56.96 3.58 o 11 7 1 422.61 395.70 11.83 o -11 8 1 109.59 114.64 5.37 o -10 8 1 76.97 76.08 2.65 o -9 8 1 15.62 16.98 1.38 o -8 8 1 211.48 197.65 7.70 o -7 8 1 19.54 19.90 1.09 o -6 8 1 463.10 449.33 6.47 o -5 8 1 2595.54 2578.71 46.37 o -4 8 1 250.82 241.27 3.17 o -3 8 1 1153.05 1185.69 14.92 o -2 8 1 109.70 94.85 1.78 o -1 8 1 1223.82 1316.92 22.68 o 0 8 1 2336.78 2385.86 29.76 o 1 8 1 972.24 1093.57 11.98 o 2 8 1 943.28 970.44 10.72 o 3 8 1 119.87 117.20 1.57 o 4 8 1 761.57 728.20 7.41 o 5 8 1 2555.86 2557.62 27.62 o 6 8 1 117.47 104.62 1.87 o 7 8 1 86.44 79.33 1.92 o 8 8 1 108.43 98.56 2.91 o 9 8 1 43.26 39.08 2.03 o 10 8 1 123.19 123.60 5.37 o -10 9 1 28.13 33.31 2.87 o -9 9 1 30.63 29.94 1.63 o -8 9 1 19.87 21.20 1.97 o -7 9 1 722.73 724.27 10.29 o -6 9 1 118.15 113.57 2.34 o -5 9 1 1659.86 1656.29 21.07 o -4 9 1 1470.11 1446.65 15.83 o -3 9 1 27.52 30.90 1.09 o -2 9 1 1927.24 1810.23 22.49 o -1 9 1 1357.92 1257.63 15.83 o 0 9 1 43.08 38.33 0.95 o 1 9 1 1717.57 1591.48 17.30 o 2 9 1 1438.38 1431.65 18.18 o 3 9 1 96.89 80.98 1.43 o 4 9 1 3679.77 3724.69 39.77 o 5 9 1 299.73 273.66 3.63 o 6 9 1 474.90 432.29 8.51 o 7 9 1 349.41 351.73 6.71 o 8 9 1 34.15 39.58 1.97 o 9 9 1 20.80 21.69 1.52 o 10 9 1 4.02 4.66 1.79 o -10 10 1 32.27 33.31 2.87 o -9 10 1 2.06 4.30 1.43 o -8 10 1 38.24 40.12 2.87 o -7 10 1 177.38 188.06 3.43 o -6 10 1 7.90 8.56 0.88 o -5 10 1 75.37 68.09 2.03 o -4 10 1 429.83 437.44 5.36 o -3 10 1 776.47 787.13 10.27 o -2 10 1 310.37 329.00 4.75 o -1 10 1 395.76 368.60 5.24 o 1 10 1 74.04 62.76 1.51 o 2 10 1 972.92 1014.98 13.12 o 3 10 1 829.48 827.59 9.41 o 4 10 1 100.41 112.98 2.28 o 5 10 1 41.58 40.67 1.45 o 6 10 1 346.53 370.68 5.58 o 7 10 1 1.84 1.25 1.01 o 8 10 1 5.57 6.81 1.12 o 9 10 1 6.13 6.11 1.43 o 10 10 1 7.01 9.67 2.15 o -10 11 1 2.06 1.79 1.79 o -9 11 1 36.85 40.48 3.22 o -8 11 1 178.18 181.50 4.28 o -7 11 1 2.38 1.79 1.01 o -6 11 1 38.35 42.70 1.51 o -5 11 1 504.80 504.00 7.24 o -4 11 1 68.54 64.45 2.21 o -3 11 1 1098.85 1101.48 14.15 o -2 11 1 229.52 215.78 3.44 o -1 11 1 15.86 15.29 1.04 o 0 11 1 24.00 22.12 1.03 o 1 11 1 57.90 47.77 2.81 o 3 11 1 200.01 203.19 3.31 o 4 11 1 322.11 316.06 4.83 o 5 11 1 294.13 306.33 4.69 o 6 11 1 5.57 2.90 0.67 o 7 11 1 26.43 24.55 1.52 o 8 11 1 96.63 96.74 3.04 o 9 11 1 68.92 69.72 2.65 o 10 11 1 44.46 39.76 3.22 o -9 12 1 3.52 4.66 1.79 o -8 12 1 14.87 16.48 1.46 o -7 12 1 290.54 306.44 6.32 o -6 12 1 47.00 55.21 2.14 o -5 12 1 134.87 131.88 2.67 o -4 12 1 776.82 762.86 8.91 o -3 12 1 1771.61 1724.15 21.70 o -2 12 1 537.26 502.67 11.35 o -1 12 1 2.72 4.38 0.67 o 0 12 1 2.87 4.66 1.01 o 1 12 1 15.13 14.62 1.12 o 2 12 1 1587.27 1381.34 113.38 o 3 12 1 1192.33 1132.59 17.64 o 4 12 1 526.56 523.15 9.86 o 5 12 1 7.88 5.48 0.83 o 6 12 1 171.90 187.37 3.44 o 7 12 1 213.87 207.15 4.84 o 8 12 1 5.44 4.99 1.43 o 9 12 1 7.36 7.24 1.27 o -9 13 1 0.62 -0.72 1.43 o -8 13 1 11.00 12.81 1.38 o -7 13 1 8.69 9.52 1.27 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