#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:57 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181248 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/26/2232613.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_2232613_Fobs loop_ _publ_author_name 'Silva, Willams L.' 'do Lima, Maria' 'Galdino, Suely L.' 'Pitta, Ivan R.' 'De Simone, Carlos A.' _publ_section_title ; 2-Amino-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carbonitrile ; _journal_coeditor_code BX2379 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3161 _journal_volume 67 _journal_year 2011 _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 126.937 _cell_angle_gamma 90.000 _cell_length_a 10.4274 _cell_length_b 8.1487 _cell_length_c 13.2342 _exptl_crystal_F_000 375.93 _reflns_d_resolution_high 0.7707 _cod_data_source_file bx2379Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' maxus in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 82.05 _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 3 0 0 44.38 43.45 1.37 o 4 0 0 0.25 0.03 0.37 o 5 0 0 39.91 36.05 1.95 o 6 0 0 313.81 315.24 7.07 o 7 0 0 62.78 62.93 4.03 o 8 0 0 18.65 19.13 1.23 o 9 0 0 0.03 0.35 0.85 o 10 0 0 1.33 2.43 1.91 o 1 1 0 15.39 13.27 0.67 o 3 1 0 668.92 613.19 10.77 o 4 1 0 153.75 125.90 2.23 o 5 1 0 0.51 0.07 0.27 o 6 1 0 69.65 73.99 1.45 o 7 1 0 14.08 15.62 0.67 o 8 1 0 0.07 -0.32 0.56 o 9 1 0 0.01 -0.51 0.51 o 10 1 0 0.23 2.20 1.59 o 0 2 0 25.76 24.03 1.18 o 1 2 0 20.94 17.20 0.45 o 2 2 0 6731.45 6424.98 99.79 o 3 2 0 129.55 109.68 1.82 o 4 2 0 4062.57 4201.21 73.69 o 5 2 0 138.61 124.66 1.90 o 6 2 0 99.01 117.88 2.13 o 7 2 0 22.18 24.33 1.05 o 8 2 0 0.04 -0.26 0.53 o 9 2 0 29.73 30.88 1.43 o 10 2 0 0.81 -1.24 1.41 o 1 3 0 315.80 322.76 9.07 o 2 3 0 589.76 599.85 8.20 o 3 3 0 219.77 250.45 4.71 o 4 3 0 31.02 31.42 1.58 o 5 3 0 105.66 106.07 2.81 o 6 3 0 103.57 105.94 2.10 o 7 3 0 2.57 2.39 0.56 o 8 3 0 0.23 -0.21 0.57 o 9 3 0 23.80 23.65 1.36 o 10 3 0 0.39 -0.14 1.65 o 0 4 0 1079.85 1111.45 20.73 o 1 4 0 12.35 13.98 0.68 o 2 4 0 1017.34 987.02 15.57 o 3 4 0 2.57 0.81 0.32 o 4 4 0 182.60 186.51 3.86 o 5 4 0 53.37 56.03 2.27 o 6 4 0 171.91 192.76 4.47 o 7 4 0 215.67 238.42 5.30 o 8 4 0 39.00 39.03 1.46 o 9 4 0 56.17 54.30 2.58 o 10 4 0 0.81 2.02 1.85 o 1 5 0 482.01 523.16 11.09 o 2 5 0 83.50 80.13 1.80 o 3 5 0 81.39 85.32 1.70 o 4 5 0 54.48 58.48 1.50 o 5 5 0 46.94 39.13 1.47 o 6 5 0 12.53 12.95 1.33 o 7 5 0 35.38 31.40 1.66 o 8 5 0 5.43 3.86 1.02 o 9 5 0 0.52 0.43 1.19 o 0 6 0 623.80 679.27 16.20 o 1 6 0 8.13 7.37 0.72 o 2 6 0 432.10 479.60 7.34 o 3 6 0 236.22 253.89 4.79 o 4 6 0 61.80 65.69 3.86 o 5 6 0 143.60 149.25 3.79 o 6 6 0 4.30 2.95 0.92 o 7 6 0 1.05 -0.37 0.86 o 8 6 0 3.71 3.16 1.59 o 1 7 0 26.38 29.15 1.12 o 2 7 0 0.14 0.22 0.64 o 3 7 0 0.24 0.36 0.50 o 4 7 0 0.08 0.43 0.83 o 5 7 0 31.86 34.07 1.38 o 6 7 0 29.81 34.01 2.28 o 7 7 0 0.67 6.01 1.79 o 8 7 0 10.13 6.87 2.75 o 0 8 0 153.75 162.11 7.95 o 1 8 0 19.68 19.45 1.09 o 2 8 0 53.04 52.55 1.59 o 3 8 0 1.57 1.25 0.74 o 4 8 0 78.41 90.12 2.93 o 5 8 0 9.27 11.13 1.19 o 6 8 0 20.04 18.53 2.12 o 7 8 0 15.33 12.26 3.43 o 1 9 0 3.63 3.62 0.87 o 2 9 0 0.06 0.10 0.96 o 3 9 0 6.17 5.64 1.05 o 4 9 0 3.17 4.85 1.19 o 5 9 0 0.50 3.87 2.57 o 0 10 0 12.00 9.92 1.93 o 1 10 0 0.00 1.27 1.37 o 2 10 0 13.04 12.14 1.82 o 3 10 0 2.26 1.21 1.52 o -11 1 1 0.70 4.64 2.90 o -10 1 1 11.97 14.46 1.41 o -9 1 1 8.42 8.47 0.59 o -8 1 1 17.10 17.88 0.92 o -7 1 1 38.29 40.34 0.89 o -6 1 1 143.54 138.63 1.96 o -5 1 1 251.93 237.62 4.25 o -4 1 1 198.80 151.11 2.40 o -3 1 1 2751.59 2516.12 41.18 o -2 1 1 152.23 154.99 2.89 o -1 1 1 4388.53 1874.62 433.17 o 0 1 1 1206.68 893.04 233.71 o 2 1 1 3150.85 2980.93 65.00 o 3 1 1 1452.95 1376.11 20.45 o 4 1 1 527.67 502.93 6.20 o 5 1 1 383.42 406.19 5.22 o 6 1 1 68.65 72.21 1.56 o 7 1 1 175.88 197.75 3.52 o 8 1 1 10.38 11.03 0.76 o 9 1 1 15.30 10.46 0.92 o 10 1 1 9.34 4.32 3.14 o -11 2 1 0.52 3.73 4.71 o -10 2 1 9.93 5.24 1.23 o -9 2 1 28.24 27.65 1.16 o -8 2 1 9.82 11.00 0.62 o -7 2 1 5.48 5.03 0.48 o -6 2 1 90.06 92.01 1.82 o -5 2 1 516.86 550.76 9.06 o -4 2 1 0.40 0.00 0.45 o -3 2 1 69.68 68.62 1.51 o -2 2 1 10.24 10.11 0.32 o -1 2 1 184.96 198.54 2.87 o 0 2 1 41.01 41.59 1.03 o 1 2 1 102.66 109.29 2.02 o 2 2 1 31.08 41.20 0.77 o 3 2 1 366.46 370.96 6.40 o 4 2 1 674.65 725.58 10.11 o 5 2 1 132.95 129.50 2.32 o 6 2 1 101.66 101.76 1.80 o 7 2 1 14.49 13.26 0.73 o 8 2 1 1.11 0.66 0.60 o 9 2 1 4.27 3.52 0.87 o 10 2 1 14.99 11.28 3.43 o -10 3 1 15.32 13.67 1.75 o -9 3 1 0.64 0.05 0.48 o -8 3 1 151.35 166.14 3.52 o -7 3 1 168.06 182.34 4.23 o -6 3 1 149.55 142.62 3.08 o -5 3 1 20.49 20.55 1.00 o -4 3 1 31.18 44.99 1.24 o -3 3 1 10.37 10.49 0.66 o -2 3 1 82.67 103.81 2.04 o -1 3 1 2191.02 2132.33 45.22 o 0 3 1 272.78 246.87 5.17 o 1 3 1 651.12 613.77 13.94 o 2 3 1 0.96 0.35 0.37 o 3 3 1 2180.13 2118.10 149.02 o 4 3 1 69.75 78.01 1.74 o 5 3 1 780.64 858.21 12.85 o 6 3 1 356.77 417.22 7.74 o 7 3 1 9.79 10.18 0.94 o 8 3 1 198.02 249.26 4.67 o 9 3 1 0.37 -1.11 1.11 o -10 4 1 5.02 2.27 1.20 o -9 4 1 5.71 4.89 0.96 o -8 4 1 7.15 5.41 0.61 o -7 4 1 18.59 17.25 1.10 o -6 4 1 85.35 87.88 2.27 o -5 4 1 173.62 183.83 4.70 o -4 4 1 6.99 7.21 1.00 o -3 4 1 42.53 48.28 1.04 o -2 4 1 452.97 514.26 8.74 o -1 4 1 169.90 168.16 4.94 o 0 4 1 443.01 478.04 8.29 o 1 4 1 50.31 59.04 2.34 o 2 4 1 514.43 549.25 7.62 o 3 4 1 172.00 192.78 3.07 o 4 4 1 7.68 6.67 0.65 o 5 4 1 3.92 4.66 0.72 o 6 4 1 29.68 28.77 1.26 o 7 4 1 19.57 15.86 0.87 o 8 4 1 10.11 8.86 0.90 o 9 4 1 0.47 2.54 1.76 o -9 5 1 0.14 0.96 1.04 o -8 5 1 41.91 43.23 1.41 o -7 5 1 0.11 -0.28 0.76 o -6 5 1 45.68 42.53 1.77 o -5 5 1 71.49 69.60 2.16 o -4 5 1 239.68 244.23 4.32 o -3 5 1 418.24 440.10 5.96 o -2 5 1 76.16 72.73 1.53 o -1 5 1 198.92 196.09 3.47 o 0 5 1 2.14 2.66 0.56 o 1 5 1 162.18 168.21 3.48 o 2 5 1 38.24 41.52 1.12 o 3 5 1 404.47 424.24 8.14 o 4 5 1 557.41 621.74 9.91 o 5 5 1 32.11 32.65 1.61 o 6 5 1 62.17 64.38 2.16 o 7 5 1 33.44 35.34 2.84 o 8 5 1 8.01 4.21 1.37 o 9 5 1 8.50 5.99 1.54 o -9 6 1 8.87 5.20 1.79 o -8 6 1 16.56 14.41 1.67 o -7 6 1 15.16 16.54 1.22 o -6 6 1 21.93 20.65 1.36 o -5 6 1 42.08 37.42 1.12 o -4 6 1 4.77 6.46 0.58 o -3 6 1 58.33 62.27 1.54 o -2 6 1 28.43 29.13 1.06 o -1 6 1 91.07 88.36 1.90 o 0 6 1 175.19 188.36 3.36 o 1 6 1 211.73 209.53 6.92 o 2 6 1 7.22 5.26 0.58 o 3 6 1 60.98 63.13 1.97 o 4 6 1 2.17 3.85 0.80 o 5 6 1 0.28 0.47 0.59 o 6 6 1 44.62 45.95 2.01 o 7 6 1 9.96 11.76 1.88 o 8 6 1 3.00 1.26 2.12 o -8 7 1 4.25 5.84 1.82 o -7 7 1 0.19 -0.42 1.43 o -6 7 1 34.21 33.17 2.08 o -5 7 1 6.34 5.04 0.93 o -4 7 1 117.63 122.22 2.82 o -3 7 1 58.32 57.02 1.63 o -2 7 1 56.40 57.23 1.64 o -1 7 1 397.37 432.07 6.84 o 0 7 1 84.84 86.65 2.05 o 1 7 1 276.36 288.83 5.43 o 2 7 1 116.41 118.55 3.27 o 3 7 1 0.38 -0.69 0.69 o 4 7 1 0.05 0.84 0.89 o 5 7 1 21.28 22.96 2.11 o 6 7 1 32.16 37.33 2.83 o 7 7 1 11.10 12.01 3.01 o -7 8 1 30.80 26.38 5.59 o -6 8 1 1.53 1.95 1.49 o -5 8 1 19.25 19.46 1.46 o -4 8 1 3.94 4.66 0.81 o -3 8 1 1.12 1.06 0.68 o -2 8 1 57.60 54.06 1.63 o -1 8 1 1.08 0.97 0.70 o 0 8 1 5.01 5.26 0.81 o 1 8 1 74.83 80.46 2.20 o 2 8 1 127.42 144.51 3.09 o 3 8 1 2.97 3.59 1.33 o 4 8 1 14.85 14.73 1.93 o 5 8 1 45.22 56.37 3.06 o 6 8 1 0.02 5.00 2.75 o -6 9 1 5.84 8.14 3.73 o -5 9 1 37.60 40.60 3.04 o -4 9 1 13.18 11.72 1.20 o -3 9 1 24.38 22.27 1.36 o -2 9 1 15.46 14.91 1.40 o -1 9 1 0.95 1.63 1.01 o 0 9 1 55.54 58.72 2.64 o 1 9 1 56.40 61.75 2.02 o 2 9 1 0.03 1.03 0.72 o 3 9 1 99.62 116.43 5.48 o 4 9 1 20.02 22.35 1.87 o 5 9 1 24.09 20.59 3.44 o -3 10 1 41.18 43.15 2.48 o -2 10 1 30.43 30.42 2.46 o -1 10 1 0.00 -0.73 1.37 o 0 10 1 16.44 18.26 1.47 o 1 10 1 19.27 16.80 1.64 o 2 10 1 0.40 4.97 1.67 o -11 0 2 0.72 -1.80 2.04 o -10 0 2 11.15 9.40 1.30 o -9 0 2 3.91 5.29 1.43 o -8 0 2 60.50 64.00 3.92 o -7 0 2 248.32 254.82 8.91 o -6 0 2 60.65 64.70 2.00 o -5 0 2 1286.85 1294.98 24.04 o -4 0 2 656.73 644.01 20.39 o -3 0 2 954.76 756.69 20.07 o -2 0 2 181.01 164.69 5.73 o -1 0 2 3825.82 2990.89 736.88 o 0 0 2 1235.10 1024.37 18.53 o 1 0 2 4532.68 3934.26 133.96 o 2 0 2 2016.10 1807.57 68.81 o 3 0 2 16.75 18.01 0.65 o 4 0 2 102.40 96.51 4.93 o 5 0 2 6.43 5.45 1.00 o 6 0 2 53.22 50.34 1.77 o 7 0 2 166.95 197.76 5.11 o 8 0 2 70.45 71.16 2.89 o 9 0 2 28.82 25.30 3.73 o -11 1 2 8.64 9.31 1.79 o -10 1 2 0.17 0.47 0.64 o -9 1 2 4.43 4.53 0.73 o -8 1 2 4.89 3.36 0.51 o -7 1 2 21.51 26.29 0.68 o -6 1 2 50.86 56.74 1.20 o -5 1 2 14.62 15.39 0.62 o -4 1 2 33.59 41.80 0.97 o -3 1 2 992.87 991.41 13.38 o -2 1 2 35.77 45.48 1.04 o -1 1 2 931.85 799.12 8.74 o 0 1 2 386.45 329.89 4.60 o 1 1 2 2241.90 2112.75 30.13 o 2 1 2 113.99 99.50 1.38 o 3 1 2 986.62 978.15 12.15 o 4 1 2 9.52 8.03 0.55 o 5 1 2 33.40 30.04 0.87 o 6 1 2 43.19 41.92 1.85 o 7 1 2 3.56 2.83 0.54 o 8 1 2 12.79 10.69 1.09 o 9 1 2 0.12 -0.07 2.93 o -11 2 2 8.69 9.53 1.53 o -10 2 2 16.61 14.26 1.58 o -9 2 2 89.50 103.83 2.52 o -8 2 2 1.74 2.51 0.67 o -7 2 2 67.57 67.76 1.61 o -6 2 2 4.96 4.65 0.25 o -5 2 2 178.39 137.35 2.47 o -4 2 2 79.41 57.57 0.98 o -3 2 2 192.78 163.73 2.28 o -2 2 2 553.06 508.28 6.10 o -1 2 2 1123.70 1019.31 12.62 o 0 2 2 114.23 99.44 2.30 o 1 2 2 186.80 171.57 2.84 o 2 2 2 569.29 580.19 13.82 o 3 2 2 1398.93 1454.82 22.47 o 4 2 2 350.58 340.56 5.70 o 5 2 2 406.26 426.08 6.28 o 6 2 2 167.79 183.43 3.11 o 7 2 2 40.74 44.58 1.42 o 8 2 2 4.39 3.95 0.77 o 9 2 2 29.97 30.07 3.57 o -11 3 2 0.00 2.41 1.41 o -10 3 2 0.06 0.50 0.99 o -9 3 2 24.37 25.77 1.54 o -8 3 2 10.52 8.28 0.85 o -7 3 2 37.63 41.54 1.04 o -6 3 2 0.36 0.61 0.58 o -5 3 2 3.40 4.64 0.30 o -4 3 2 148.13 177.50 2.37 o -3 3 2 1.87 1.69 0.29 o -2 3 2 615.38 575.03 7.94 o -1 3 2 359.02 372.99 5.28 o 0 3 2 78.56 93.84 1.56 o 1 3 2 9.64 9.39 0.67 o 2 3 2 13.85 17.46 0.56 o 3 3 2 73.74 88.24 1.60 o 4 3 2 35.69 36.63 1.97 o 5 3 2 267.10 294.93 5.34 o 6 3 2 39.24 37.45 1.76 o 7 3 2 0.13 -0.36 0.60 o 8 3 2 4.15 4.84 0.93 o 9 3 2 0.45 -0.91 1.49 o -10 4 2 0.04 1.29 1.06 o -9 4 2 10.92 11.27 1.08 o -8 4 2 0.15 0.08 0.28 o -7 4 2 266.60 302.50 7.52 o -6 4 2 95.81 90.35 2.23 o -5 4 2 246.06 265.14 4.23 o -4 4 2 99.72 103.73 1.84 o -3 4 2 296.59 281.97 4.95 o -2 4 2 1.53 0.02 0.47 o -1 4 2 193.91 189.51 3.46 o 0 4 2 765.64 770.36 10.46 o 1 4 2 10.08 9.43 0.83 o 2 4 2 68.07 66.63 2.22 o 3 4 2 7.69 9.40 0.42 o 4 4 2 281.28 299.06 6.43 o 5 4 2 371.48 430.20 13.51 o 6 4 2 1.35 0.53 0.84 o 7 4 2 171.98 181.54 3.97 o 8 4 2 3.73 2.89 0.82 o -10 5 2 2.62 1.17 1.27 o -9 5 2 1.84 1.93 1.22 o -8 5 2 12.22 12.91 0.90 o -7 5 2 0.78 -0.48 0.94 o -6 5 2 181.35 176.17 6.16 o -5 5 2 35.32 31.02 0.89 o -4 5 2 401.03 452.51 6.79 o -3 5 2 56.05 54.95 1.54 o -2 5 2 87.91 80.04 2.04 o -1 5 2 244.50 253.76 5.16 o 0 5 2 3.19 1.18 0.55 o 1 5 2 104.63 110.35 2.52 o 2 5 2 30.53 29.58 1.14 o 3 5 2 44.53 45.31 1.98 o 4 5 2 9.69 10.63 1.02 o 5 5 2 5.52 3.88 0.71 o 6 5 2 5.25 5.50 0.86 o 7 5 2 35.86 31.00 1.76 o 8 5 2 7.68 6.01 1.58 o -9 6 2 19.35 20.44 2.04 o -8 6 2 2.47 3.39 1.05 o -7 6 2 39.28 49.49 2.53 o -6 6 2 0.08 -0.22 0.69 o -5 6 2 137.09 147.23 2.72 o -4 6 2 121.89 103.44 2.03 o -3 6 2 431.72 447.23 7.16 o -2 6 2 143.52 145.65 2.80 o -1 6 2 33.19 28.28 1.20 o 0 6 2 13.00 11.53 0.75 o 1 6 2 191.21 197.57 3.70 o 2 6 2 20.76 23.56 2.34 o 3 6 2 45.65 47.81 1.73 o 4 6 2 0.10 0.09 0.46 o 5 6 2 0.83 -0.71 1.86 o 6 6 2 9.30 9.28 2.00 o 7 6 2 8.62 10.41 1.96 o -8 7 2 22.15 24.45 3.01 o -7 7 2 0.88 0.71 0.98 o -6 7 2 41.68 46.75 1.60 o -5 7 2 18.33 14.51 0.92 o -4 7 2 119.15 122.12 2.78 o -3 7 2 9.49 9.16 0.79 o -2 7 2 120.94 121.14 3.50 o -1 7 2 90.42 90.18 2.00 o 0 7 2 54.43 53.71 1.64 o 1 7 2 12.04 13.40 0.81 o 2 7 2 3.33 1.97 0.95 o 3 7 2 102.54 122.87 3.53 o 4 7 2 23.77 24.39 1.60 o 5 7 2 3.43 5.53 1.59 o 6 7 2 24.36 19.13 2.26 o 7 7 2 4.01 3.83 2.94 o -7 8 2 14.42 7.84 2.60 o -6 8 2 0.34 1.95 0.81 o -5 8 2 32.94 35.22 1.53 o -4 8 2 8.77 8.53 0.91 o -3 8 2 6.46 5.42 0.92 o -2 8 2 30.23 28.76 1.31 o -1 8 2 0.01 -0.68 0.68 o 0 8 2 37.38 34.53 1.55 o 1 8 2 38.66 40.06 1.34 o 2 8 2 34.06 36.39 2.75 o 3 8 2 7.73 9.34 1.30 o 4 8 2 3.95 4.47 1.59 o 5 8 2 19.30 22.75 3.50 o 6 8 2 6.04 5.79 4.32 o -6 9 2 30.38 23.64 4.81 o -5 9 2 3.19 1.65 0.96 o -4 9 2 22.55 21.86 1.53 o -3 9 2 2.37 1.82 0.93 o -2 9 2 46.62 48.35 1.77 o -1 9 2 23.90 25.12 1.93 o 0 9 2 19.73 18.40 1.45 o 1 9 2 9.28 9.16 1.59 o 2 9 2 2.42 1.89 1.25 o 3 9 2 2.07 -0.82 1.31 o 4 9 2 13.14 13.50 3.28 o -4 10 2 0.78 3.27 2.58 o -3 10 2 0.33 1.31 1.42 o -2 10 2 0.02 -0.96 1.11 o -1 10 2 2.90 0.40 1.13 o 0 10 2 5.41 3.86 1.06 o 1 10 2 0.77 2.38 1.52 o 2 10 2 34.48 32.87 2.68 o -12 1 3 0.13 0.75 2.04 o -11 1 3 54.24 56.15 2.76 o -10 1 3 6.54 6.29 0.73 o -9 1 3 49.35 51.00 2.04 o -8 1 3 107.76 113.10 3.04 o -7 1 3 70.50 73.20 3.42 o -6 1 3 356.87 341.17 10.04 o -5 1 3 145.80 148.83 4.51 o -4 1 3 1377.35 1232.08 19.74 o -3 1 3 2197.30 1951.04 23.71 o -2 1 3 250.94 188.67 2.19 o -1 1 3 782.91 697.83 7.35 o 0 1 3 445.62 375.69 4.57 o 1 1 3 50.34 30.17 2.24 o 2 1 3 108.09 112.51 3.14 o 3 1 3 280.53 269.47 7.65 o 4 1 3 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