#------------------------------------------------------------------------------ #$Date: 2016-04-03 01:30:52 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181059 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/39/2213954.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_2213954_Fobs loop_ _publ_author_name 'Wissler, J\"org' 'Mulder, Alart' 'Tamp\'e, Robert' 'Bolte, Michael' _publ_section_title ; 5,5'-Dimethyl-4,4'-bis[2-(2-methyl-3-thienyl)cyclopentenyl]-2,2'-bithiophene ; _journal_coeditor_code SG2160 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2813 _journal_page_last o2814 _journal_volume 63 _journal_year 2007 _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 96.901 _cell_angle_gamma 90.000 _cell_length_a 9.3105 _cell_length_b 14.0233 _cell_length_c 10.2143 _exptl_crystal_F_000 548.00 _reflns_d_resolution_high 0.8159 _cod_data_source_file sg2160Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ta2 in P21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 178.09 _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 1179.89 1280.64 52.25 o 4 0 0 545.26 517.32 13.88 o 6 0 0 1432.71 1520.34 87.08 o 8 0 0 760.30 753.57 58.79 o 10 0 0 171.08 183.10 17.85 o 2 1 0 8636.96 9047.37 240.62 o 3 1 0 361.55 366.99 6.95 o 4 1 0 776.77 771.81 20.03 o 5 1 0 1871.14 1938.89 49.13 o 6 1 0 1068.03 1070.11 35.02 o 7 1 0 459.30 405.45 15.40 o 8 1 0 244.89 253.61 13.83 o 9 1 0 0.29 3.83 1.89 o 10 1 0 233.20 241.87 16.56 o 11 1 0 181.04 182.32 14.33 o 1 2 0 400.54 385.28 15.42 o 2 2 0 877.60 879.97 32.88 o 3 2 0 722.00 757.64 13.86 o 4 2 0 2965.56 3033.24 63.18 o 5 2 0 1034.46 1100.60 27.26 o 6 2 0 150.45 168.21 7.95 o 7 2 0 328.18 316.72 10.33 o 8 2 0 870.16 870.11 33.92 o 9 2 0 84.89 85.26 4.43 o 10 2 0 127.07 148.19 13.41 o 11 2 0 34.50 28.36 2.36 o 1 3 0 3300.90 3208.10 64.36 o 2 3 0 276.41 273.61 3.58 o 3 3 0 545.82 435.23 11.63 o 4 3 0 254.31 329.89 13.54 o 5 3 0 87.62 80.02 3.52 o 6 3 0 13.62 10.00 2.26 o 7 3 0 1.06 1.34 1.76 o 8 3 0 0.13 2.12 2.20 o 9 3 0 561.10 577.76 29.56 o 10 3 0 12.27 12.51 2.22 o 11 3 0 32.06 29.18 2.00 o 0 4 0 856.13 783.05 19.65 o 1 4 0 74.45 61.74 2.92 o 2 4 0 24.62 32.41 2.37 o 3 4 0 394.60 433.70 17.07 o 4 4 0 349.96 300.23 7.40 o 5 4 0 49.53 50.48 3.41 o 6 4 0 0.09 7.34 3.17 o 7 4 0 49.17 39.89 2.07 o 8 4 0 965.28 896.48 50.35 o 9 4 0 26.13 19.01 1.99 o 10 4 0 54.90 45.84 2.92 o 1 5 0 1504.33 1571.26 35.13 o 2 5 0 236.38 259.88 5.02 o 3 5 0 40.11 36.84 2.40 o 4 5 0 4.71 2.64 1.99 o 5 5 0 698.29 697.29 17.10 o 6 5 0 366.36 354.17 8.23 o 7 5 0 755.82 704.25 24.05 o 8 5 0 2.36 3.53 2.01 o 9 5 0 2.34 1.47 1.83 o 10 5 0 314.17 317.76 14.99 o 0 6 0 7913.23 8066.14 315.38 o 1 6 0 24.27 36.85 1.99 o 2 6 0 184.56 132.19 4.76 o 3 6 0 312.58 356.66 6.78 o 4 6 0 738.61 769.16 13.86 o 5 6 0 375.51 384.52 6.66 o 6 6 0 11.24 11.18 1.93 o 7 6 0 357.28 358.01 12.63 o 8 6 0 9.12 10.15 1.65 o 9 6 0 6.75 6.96 1.98 o 10 6 0 26.29 26.22 2.17 o 1 7 0 64.40 101.69 4.44 o 2 7 0 2339.35 2356.61 27.43 o 3 7 0 0.05 0.69 1.57 o 4 7 0 148.54 156.42 1.94 o 5 7 0 390.44 357.06 6.54 o 6 7 0 8.59 7.53 1.75 o 7 7 0 4.41 3.15 1.78 o 8 7 0 155.31 161.27 5.71 o 9 7 0 62.75 52.26 3.67 o 10 7 0 76.74 72.92 5.15 o 0 8 0 0.08 0.75 2.18 o 1 8 0 55.98 82.11 3.34 o 2 8 0 92.46 93.44 3.13 o 3 8 0 466.48 396.21 7.41 o 4 8 0 13.22 15.38 1.68 o 5 8 0 18.36 26.18 1.58 o 6 8 0 96.29 102.31 3.03 o 7 8 0 146.38 140.53 7.41 o 8 8 0 117.69 109.26 4.55 o 9 8 0 427.25 390.70 16.69 o 1 9 0 408.67 426.90 4.71 o 2 9 0 2117.80 2133.34 40.39 o 3 9 0 654.23 566.35 11.31 o 4 9 0 245.37 225.38 6.36 o 5 9 0 174.84 166.79 5.46 o 6 9 0 131.78 124.80 3.61 o 7 9 0 40.47 38.41 1.65 o 8 9 0 8.55 10.90 1.70 o 9 9 0 64.30 69.99 3.16 o 0 10 0 517.57 471.78 26.76 o 1 10 0 1508.08 1541.74 43.81 o 2 10 0 311.88 290.53 4.93 o 3 10 0 312.21 307.05 4.62 o 4 10 0 80.71 92.14 1.63 o 5 10 0 193.22 180.28 4.86 o 6 10 0 18.43 15.65 1.48 o 7 10 0 43.15 44.12 1.62 o 8 10 0 320.98 337.39 10.04 o 9 10 0 0.01 1.11 1.99 o 1 11 0 0.55 2.25 1.66 o 2 11 0 107.64 96.07 2.42 o 3 11 0 778.63 760.20 22.43 o 4 11 0 255.99 262.48 8.21 o 5 11 0 64.81 60.79 2.26 o 6 11 0 426.37 436.44 6.78 o 7 11 0 124.65 130.10 2.33 o 8 11 0 0.14 -0.24 1.60 o 0 12 0 181.10 183.26 15.03 o 1 12 0 794.28 787.51 25.15 o 2 12 0 496.22 519.08 12.84 o 3 12 0 314.52 326.07 8.61 o 4 12 0 77.39 84.86 1.73 o 5 12 0 111.58 103.38 3.43 o 6 12 0 142.14 155.64 3.59 o 7 12 0 14.28 14.67 1.71 o 8 12 0 7.27 9.29 2.69 o 1 13 0 69.73 72.31 2.37 o 2 13 0 192.98 213.77 5.14 o 3 13 0 405.56 418.02 12.65 o 4 13 0 33.85 33.14 1.62 o 5 13 0 2.20 2.84 1.65 o 6 13 0 129.66 130.92 2.81 o 7 13 0 245.84 233.77 4.67 o 0 14 0 16.08 11.23 1.98 o 1 14 0 12.11 8.29 1.52 o 2 14 0 105.95 120.56 3.93 o 3 14 0 39.27 37.86 2.25 o 4 14 0 0.32 1.20 1.57 o 5 14 0 134.65 126.61 4.39 o 6 14 0 3.91 4.26 1.51 o 1 15 0 15.70 14.96 1.50 o 2 15 0 155.10 170.57 8.00 o 3 15 0 150.67 143.91 3.54 o 4 15 0 65.50 64.60 1.87 o 5 15 0 48.77 50.96 1.53 o 0 16 0 16.82 20.00 2.45 o 1 16 0 48.55 48.60 1.39 o 2 16 0 38.70 37.88 1.85 o 3 16 0 8.78 9.91 1.41 o 1 17 0 0.05 1.84 1.90 o -11 0 1 415.18 412.26 42.20 o -9 0 1 7.93 11.19 4.20 o -7 0 1 320.78 313.87 28.82 o -5 0 1 867.33 1027.20 79.69 o -3 0 1 114.69 170.18 7.42 o 3 0 1 80.08 122.97 8.21 o 5 0 1 4450.01 4393.88 57.94 o 7 0 1 491.02 510.22 24.96 o 9 0 1 731.85 716.88 91.45 o 11 0 1 4.12 4.82 3.04 o -11 1 1 92.45 100.15 3.11 o -10 1 1 85.74 79.29 5.17 o -9 1 1 238.61 233.03 13.98 o -8 1 1 38.02 46.42 8.15 o -7 1 1 54.44 59.62 2.78 o -6 1 1 317.00 323.11 20.52 o -5 1 1 239.03 235.67 3.05 o -4 1 1 395.73 477.05 8.16 o -3 1 1 2613.68 2649.27 72.67 o -2 1 1 604.08 576.12 14.17 o 2 1 1 6742.28 7371.16 174.59 o 3 1 1 455.53 478.53 16.77 o 4 1 1 10.27 6.42 3.50 o 5 1 1 12.66 5.19 2.52 o 6 1 1 217.80 227.45 8.02 o 7 1 1 343.36 361.03 14.42 o 8 1 1 0.59 12.24 5.79 o 9 1 1 186.40 204.53 10.00 o 10 1 1 135.22 150.22 13.83 o 11 1 1 6.55 7.48 2.68 o -11 2 1 57.27 57.59 4.89 o -10 2 1 0.33 1.14 2.36 o -9 2 1 34.70 29.93 2.55 o -8 2 1 113.77 115.84 6.24 o -7 2 1 297.52 283.17 6.43 o -6 2 1 845.59 845.10 33.45 o -5 2 1 875.02 904.08 24.07 o -4 2 1 2809.40 2889.89 77.47 o -3 2 1 1269.89 1259.79 30.63 o -2 2 1 17.11 11.32 3.27 o -1 2 1 1723.43 1766.24 27.36 o 1 2 1 10761.55 11199.56 148.97 o 2 2 1 13744.17 14442.08 147.51 o 3 2 1 1033.51 1068.28 15.88 o 4 2 1 1195.58 1161.03 37.35 o 5 2 1 6.26 2.80 2.40 o 6 2 1 133.21 162.67 4.98 o 7 2 1 41.77 35.03 2.46 o 8 2 1 285.30 268.07 16.80 o 9 2 1 4.08 3.46 2.01 o 10 2 1 252.06 250.95 21.83 o 11 2 1 16.68 15.57 3.29 o -11 3 1 10.71 16.34 2.00 o -10 3 1 447.18 439.24 28.23 o -9 3 1 2.63 3.25 2.17 o -8 3 1 1102.80 1056.29 50.87 o -7 3 1 34.56 43.30 2.42 o -6 3 1 41.63 48.55 2.61 o -5 3 1 5.33 44.26 15.94 o -4 3 1 1405.35 1512.66 37.38 o -3 3 1 596.52 625.38 10.07 o -2 3 1 2.99 3.23 2.51 o -1 3 1 5427.38 5701.67 122.49 o 0 3 1 253.15 238.82 7.42 o 1 3 1 62.54 57.42 2.73 o 2 3 1 4584.99 4533.00 92.85 o 3 3 1 1495.44 1584.23 33.00 o 4 3 1 93.22 65.73 2.37 o 5 3 1 0.95 1.32 2.15 o 6 3 1 2130.39 2139.08 84.98 o 7 3 1 3.43 1.48 2.11 o 8 3 1 462.55 482.12 27.45 o 9 3 1 21.23 19.03 2.81 o 10 3 1 11.82 12.19 2.05 o -11 4 1 69.16 56.36 4.09 o -10 4 1 14.52 14.53 2.02 o -9 4 1 209.18 230.44 10.77 o -8 4 1 47.12 44.00 2.24 o -7 4 1 235.09 264.87 10.10 o -6 4 1 700.53 681.02 22.12 o -5 4 1 644.62 649.54 16.17 o -4 4 1 670.29 723.55 21.46 o -3 4 1 5691.77 5880.95 125.47 o -2 4 1 60.50 61.78 2.20 o -1 4 1 14.65 6.26 2.32 o 0 4 1 258.10 259.85 4.33 o 1 4 1 311.47 264.61 5.82 o 2 4 1 1075.63 1158.40 27.04 o 3 4 1 110.67 101.09 2.24 o 4 4 1 3351.86 3382.39 56.20 o 5 4 1 24.58 21.41 2.39 o 6 4 1 269.55 254.83 9.44 o 7 4 1 19.44 19.41 2.21 o 8 4 1 427.40 408.36 21.73 o 9 4 1 155.26 140.25 7.50 o 10 4 1 57.12 56.60 4.35 o -10 5 1 96.10 103.62 6.57 o -9 5 1 18.65 16.55 1.96 o -8 5 1 8.84 8.58 1.96 o -7 5 1 492.08 485.10 18.15 o -6 5 1 1449.21 1394.92 34.52 o -5 5 1 366.29 324.59 9.55 o -4 5 1 261.77 270.25 6.38 o -3 5 1 595.12 555.34 14.76 o -2 5 1 1180.12 1100.26 23.60 o -1 5 1 3734.35 3679.61 63.00 o 0 5 1 3.66 0.75 2.12 o 1 5 1 610.57 579.25 11.28 o 2 5 1 161.92 157.26 3.57 o 3 5 1 1.64 2.78 2.06 o 4 5 1 235.36 240.84 4.92 o 5 5 1 182.34 217.11 7.30 o 6 5 1 142.98 133.94 5.17 o 7 5 1 469.03 465.07 20.43 o 8 5 1 135.15 134.12 9.95 o 9 5 1 75.36 79.58 6.40 o 10 5 1 23.62 25.68 2.70 o -10 6 1 161.03 149.71 7.38 o -9 6 1 11.72 9.45 1.65 o -8 6 1 1178.44 1090.18 40.60 o -7 6 1 707.08 739.77 25.33 o -6 6 1 212.81 196.67 3.12 o -5 6 1 180.03 175.22 5.02 o -4 6 1 153.99 179.58 3.20 o -3 6 1 74.68 84.43 2.94 o -2 6 1 706.84 745.94 19.58 o -1 6 1 337.10 366.18 9.18 o 0 6 1 131.37 103.56 3.97 o 1 6 1 1994.38 2139.51 62.01 o 2 6 1 81.89 81.99 2.48 o 3 6 1 125.74 92.54 3.65 o 4 6 1 1777.31 1822.77 33.55 o 5 6 1 1931.96 1826.22 36.11 o 6 6 1 114.50 100.41 2.77 o 7 6 1 161.32 163.07 7.64 o 8 6 1 28.34 20.55 1.84 o 9 6 1 160.97 163.30 13.43 o 10 6 1 413.46 427.93 32.01 o -10 7 1 13.57 11.32 2.23 o -9 7 1 246.61 214.90 8.63 o -8 7 1 318.15 292.79 12.74 o -7 7 1 19.20 14.95 2.03 o -6 7 1 931.45 897.57 12.13 o -5 7 1 1810.69 1683.62 39.29 o -4 7 1 60.04 65.68 2.55 o -3 7 1 0.75 0.16 1.70 o -2 7 1 3339.66 3356.43 84.10 o -1 7 1 120.87 141.40 2.56 o 0 7 1 5723.95 5896.96 136.59 o 1 7 1 5.45 3.94 1.90 o 2 7 1 0.01 123.28 40.31 o 3 7 1 384.49 350.54 10.55 o 4 7 1 94.82 75.26 1.89 o 5 7 1 61.03 64.48 1.81 o 6 7 1 224.47 205.28 6.31 o 7 7 1 649.37 651.54 19.01 o 8 7 1 224.26 211.69 10.90 o 9 7 1 46.39 46.49 2.50 o 10 7 1 82.93 85.58 7.63 o -10 8 1 31.71 34.70 2.26 o -9 8 1 3.34 3.73 1.66 o -8 8 1 0.24 1.70 1.53 o -7 8 1 1.48 0.78 1.56 o -6 8 1 469.29 424.60 8.69 o -5 8 1 9.65 13.03 1.76 o -4 8 1 1725.38 1612.30 36.28 o -3 8 1 317.20 296.67 4.71 o -2 8 1 257.56 276.77 4.80 o -1 8 1 21.51 32.28 1.79 o 0 8 1 2348.64 2256.18 80.17 o 1 8 1 1244.52 1232.56 26.80 o 2 8 1 1760.72 1753.74 52.02 o 3 8 1 2.80 3.84 1.83 o 4 8 1 337.45 316.63 7.00 o 5 8 1 400.25 385.10 8.03 o 6 8 1 204.56 207.61 4.93 o 7 8 1 122.14 133.75 4.54 o 8 8 1 42.43 41.70 2.30 o 9 8 1 0.80 4.24 2.08 o -9 9 1 216.30 203.92 8.58 o -8 9 1 122.97 116.78 5.57 o -7 9 1 66.43 65.57 2.42 o -6 9 1 74.13 69.27 1.75 o -5 9 1 135.32 143.74 3.18 o -4 9 1 809.88 735.59 14.63 o -3 9 1 604.91 661.08 17.31 o -2 9 1 74.47 64.53 1.84 o -1 9 1 84.77 82.71 1.80 o 0 9 1 174.36 204.55 3.34 o 1 9 1 418.55 480.21 11.82 o 2 9 1 459.02 456.67 13.77 o 3 9 1 1342.31 1432.28 31.86 o 4 9 1 186.09 158.07 4.07 o 5 9 1 1354.45 1414.31 20.06 o 6 9 1 362.08 371.65 9.18 o 7 9 1 287.40 267.77 8.14 o 8 9 1 127.50 124.46 3.75 o 9 9 1 1.97 5.76 2.03 o -9 10 1 0.56 0.90 1.90 o -8 10 1 22.73 21.42 1.88 o -7 10 1 0.24 1.13 1.61 o -6 10 1 313.53 309.26 4.66 o -5 10 1 513.31 507.38 11.78 o -4 10 1 162.06 161.14 5.03 o -3 10 1 565.27 543.49 14.63 o -2 10 1 2.72 6.78 1.67 o -1 10 1 279.21 273.89 4.40 o 0 10 1 74.51 61.57 2.60 o 1 10 1 2.51 17.73 4.64 o 2 10 1 65.41 72.45 2.86 o 3 10 1 248.58 246.87 4.83 o 4 10 1 2727.58 2773.20 37.79 o 5 10 1 3.17 2.37 1.67 o 6 10 1 24.89 25.81 1.67 o 7 10 1 0.20 0.68 1.44 o 8 10 1 229.99 234.72 7.00 o 9 10 1 9.79 6.13 3.14 o -8 11 1 16.78 15.54 1.74 o -7 11 1 89.95 84.36 3.97 o -6 11 1 193.84 181.37 4.22 o -5 11 1 0.13 1.70 1.61 o -4 11 1 106.22 107.82 2.87 o -3 11 1 411.02 366.66 11.64 o -2 11 1 34.54 34.11 1.60 o -1 11 1 1763.50 1749.30 40.43 o 0 11 1 43.50 34.80 1.54 o 1 11 1 4.51 6.63 1.74 o 2 11 1 16.17 10.57 1.53 o 3 11 1 304.40 313.70 9.08 o 4 11 1 3.90 3.35 1.57 o 5 11 1 4.55 1.78 1.62 o 6 11 1 3.28 5.03 1.66 o 7 11 1 33.06 33.07 1.84 o 8 11 1 79.11 68.04 1.77 o -8 12 1 178.90 160.14 6.73 o -7 12 1 244.23 247.13 5.99 o -6 12 1 94.89 91.09 2.49 o -5 12 1 239.34 234.13 5.17 o -4 12 1 331.28 320.56 8.71 o -3 12 1 210.80 194.67 6.42 o -2 12 1 337.84 337.28 12.31 o -1 12 1 113.09 93.72 4.61 o 0 12 1 93.50 97.06 2.00 o 1 12 1 263.26 231.33 5.86 o 2 12 1 211.69 183.26 5.77 o 3 12 1 317.88 337.83 7.91 o 4 12 1 87.68 94.42 2.64 o 5 12 1 195.48 205.11 5.34 o 6 12 1 104.48 102.24 1.73 o 7 12 1 76.86 80.85 1.79 o -7 13 1 10.05 11.16 1.74 o -6 13 1 21.22 28.14 1.46 o -5 13 1 819.25 869.82 12.14 o -4 13 1 63.19 61.67 1.94 o -3 13 1 0.33 4.06 1.74 o -2 13 1 260.66 269.07 4.17 o -1 13 1 2.81 4.22 1.66 o 0 13 1 233.09 215.79 7.69 o 1 13 1 206.11 225.75 7.17 o 2 13 1 271.79 266.68 8.06 o 3 13 1 181.14 205.02 7.33 o 4 13 1 20.45 22.53 1.48 o 5 13 1 0.12 3.47 1.49 o 6 13 1 0.04 1.46 1.60 o 7 13 1 396.89 397.82 10.94 o -6 14 1 2.03 2.52 1.47 o -5 14 1 0.66 1.10 1.45 o -4 14 1 466.27 479.80 13.22 o -3 14 1 0.12 1.84 1.43 o -2 14 1 136.94 143.21 3.10 o -1 14 1 14.29 15.50 1.44 o 0 14 1 313.24 331.61 13.48 o 1 14 1 5.06 4.73 1.48 o 2 14 1 98.86 101.96 2.00 o 3 14 1 5.25 5.12 1.50 o 4 14 1 0.02 0.12 1.54 o 5 14 1 11.81 11.14 1.67 o 6 14 1 2.30 2.62 1.59 o -5 15 1 33.97 29.59 1.56 o -4 15 1 93.91 93.51 3.03 o -3 15 1 0.35 2.13 1.28 o -2 15 1 60.20 71.58 2.46 o -1 15 1 38.08 38.75 1.58 o 0 15 1 19.70 26.90 1.53 o 1 15 1 52.79 57.23 1.81 o 2 15 1 36.06 38.65 1.46 o 3 15 1 210.28 228.85 6.23 o 4 15 1 8.49 9.45 1.61 o 5 15 1 189.12 211.55 3.19 o -3 16 1 12.90 15.48 1.46 o -2 16 1 30.94 34.06 1.85 o -1 16 1 4.99 3.92 1.62 o 0 16 1 164.55 174.23 3.40 o 1 16 1 24.81 27.64 1.45 o 2 16 1 21.66 25.25 1.44 o 3 16 1 201.09 207.68 4.55 o 0 17 1 23.55 24.14 1.96 o -10 0 2 1.58 4.41 3.69 o -8 0 2 1258.26 1318.01 103.44 o -6 0 2 870.93 933.56 40.41 o -4 0 2 1612.12 1800.45 37.07 o -2 0 2 7183.64 7433.27 66.69 o 0 0 2 31714.34 29082.36 183.29 o 2 0 2 13276.76 14256.44 853.64 o 4 0 2 413.00 515.26 17.43 o 6 0 2 1252.98 1449.25 66.96 o 8 0 2 1070.86 1017.10 88.95 o 10 0 2 6.68 13.59 3.01 o -11 1 2 88.48 85.14 3.81 o -10 1 2 9.71 12.51 2.64 o -9 1 2 468.42 488.27 17.51 o -8 1 2 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