#------------------------------------------------------------------------------ #$Date: 2016-04-03 03:58:03 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181130 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/09/2220951.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_2220951_Fobs loop_ _publ_author_name 'Zi, Tie-Ying' 'Zang, Zhi-He' 'Yuan, Ming-Yong' 'Zheng, Ling-Li' _publ_section_title ; (25R)-5a-Spirostane-3,12-dione ; _journal_coeditor_code XU2465 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o232 _journal_volume 65 _journal_year 2009 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 98.020 _cell_angle_gamma 90.000 _cell_length_a 12.6602 _cell_length_b 6.4433 _cell_length_c 30.1675 _exptl_crystal_F_000 936.00 _reflns_d_resolution_high 0.8270 _cod_data_source_file xu2465Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HK1 in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 184.69 _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' 'x+1/2, y+1/2, z' '-x+1/2, 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 -7 0 43.70 7.81 43.82 o 0 -6 0 192.43 125.05 25.83 o 1 -5 0 121.14 130.90 18.26 o 0 -2 0 2645.47 2976.17 34.93 o 2 0 0 842.45 702.38 9.86 o 6 0 0 1245.62 1087.25 25.32 o 8 0 0 10.02 2.54 25.56 o 10 0 0 37.95 38.58 28.44 o 12 0 0 7.95 0.02 29.39 o 14 0 0 14.64 55.05 34.50 o 1 1 0 11239.36 10719.42 66.45 o 5 1 0 309.56 280.90 15.96 o 7 1 0 381.23 392.94 21.89 o 9 1 0 863.75 824.30 34.49 o 11 1 0 427.52 512.40 34.39 o 13 1 0 4.25 34.25 27.67 o 15 1 0 3.94 9.07 35.27 o 0 2 0 2648.48 2403.69 22.51 o 2 2 0 2369.92 2507.27 38.26 o 4 2 0 13.36 0.00 19.17 o 6 2 0 219.11 194.17 20.24 o 8 2 0 357.74 277.90 24.43 o 10 2 0 267.91 114.05 44.70 o 12 2 0 35.41 45.40 18.49 o 14 2 0 1.79 10.96 34.63 o 3 3 0 318.25 342.50 27.33 o 7 3 0 50.60 0.01 28.39 o 9 3 0 3.30 0.01 29.18 o 11 3 0 6.81 45.91 29.71 o 13 3 0 3.09 29.82 31.92 o 4 4 0 57.74 89.13 17.98 o 6 4 0 8.47 0.01 28.99 o 8 4 0 12.91 0.01 36.61 o 10 4 0 39.32 0.01 41.31 o 12 4 0 6.72 0.02 36.43 o 1 5 0 121.19 107.45 38.05 o 3 5 0 142.19 141.22 21.29 o 5 5 0 214.65 145.36 43.98 o 7 5 0 26.12 10.86 38.40 o 9 5 0 94.08 122.45 27.32 o 11 5 0 0.60 13.32 38.65 o 0 6 0 192.35 39.35 51.72 o 2 6 0 235.97 291.04 33.48 o 4 6 0 31.85 24.11 35.90 o 6 6 0 130.99 1.88 48.36 o 8 6 0 11.62 4.20 38.23 o 1 7 0 43.70 82.80 45.07 o 3 7 0 27.78 63.00 38.38 o 5 7 0 3.48 0.02 42.59 o 1 -7 1 60.15 67.39 41.54 o 0 -6 1 56.31 25.98 38.60 o 1 -5 1 32.17 24.03 30.64 o 0 -4 1 520.45 610.06 25.90 o 2 -4 1 429.57 399.17 34.03 o 1 -3 1 695.01 808.35 24.80 o 0 -2 1 4561.35 4562.51 42.02 o -14 0 1 7.93 2.00 30.58 o -12 0 1 89.03 65.69 35.73 o -10 0 1 211.67 251.78 23.92 o -8 0 1 1372.11 1180.76 38.29 o -6 0 1 14.71 28.38 16.33 o -4 0 1 344.70 270.10 17.00 o 2 0 1 2321.98 2029.66 20.12 o 4 0 1 48.81 0.00 17.53 o 6 0 1 579.96 566.06 20.27 o 8 0 1 917.77 1005.18 31.42 o 10 0 1 2.54 32.86 21.61 o 12 0 1 25.67 33.02 27.55 o 14 0 1 21.68 65.86 33.92 o -15 1 1 2.23 10.06 35.34 o -13 1 1 4.26 0.02 28.93 o -11 1 1 289.56 328.29 42.15 o -9 1 1 192.24 223.98 20.44 o -7 1 1 50.09 17.23 21.96 o -5 1 1 305.43 264.12 12.73 o -3 1 1 2953.00 2460.70 30.80 o 1 1 1 34110.77 39161.10 394.85 o 5 1 1 750.52 686.21 25.00 o 7 1 1 120.30 195.31 18.70 o 9 1 1 153.96 211.81 21.10 o 11 1 1 94.85 105.39 22.67 o 13 1 1 6.12 37.35 29.81 o -14 2 1 0.65 19.00 28.68 o -12 2 1 20.98 9.55 30.21 o -10 2 1 190.91 232.60 20.72 o -8 2 1 30.64 11.15 24.18 o -4 2 1 175.55 160.71 12.86 o 0 2 1 4563.67 4755.19 63.38 o 2 2 1 2277.17 2562.58 40.27 o 4 2 1 96.12 0.00 30.06 o 6 2 1 42.26 73.57 13.73 o 8 2 1 125.42 104.03 33.38 o 10 2 1 322.04 188.07 44.92 o 12 2 1 18.68 0.02 33.49 o 14 2 1 4.01 0.02 37.18 o -13 3 1 3.59 2.05 29.27 o -11 3 1 0.86 17.91 29.42 o -9 3 1 3.09 0.70 26.01 o -7 3 1 125.42 112.31 15.70 o -5 3 1 64.46 42.62 12.05 o -3 3 1 359.77 234.98 18.28 o 1 3 1 694.84 815.38 24.86 o 3 3 1 15.61 24.66 24.23 o 5 3 1 320.00 255.96 38.03 o 7 3 1 34.80 32.20 25.04 o 9 3 1 47.22 38.72 32.70 o 11 3 1 39.40 60.42 33.46 o 13 3 1 10.39 0.02 33.93 o -12 4 1 8.07 0.02 33.05 o -10 4 1 7.69 49.64 29.37 o -8 4 1 84.36 78.07 18.37 o -6 4 1 162.05 144.14 17.59 o -2 4 1 771.64 627.06 33.88 o 0 4 1 520.42 461.69 48.80 o 2 4 1 429.52 431.18 23.89 o 4 4 1 88.94 61.52 28.78 o 6 4 1 5.52 0.01 28.79 o 8 4 1 80.25 13.04 38.18 o 10 4 1 4.52 6.36 34.19 o 12 4 1 0.40 3.23 34.91 o -11 5 1 4.97 37.57 35.36 o -9 5 1 2.24 0.02 35.14 o -7 5 1 36.43 38.17 36.56 o -5 5 1 62.00 44.43 31.17 o -3 5 1 110.20 46.06 33.88 o -1 5 1 76.32 81.40 19.56 o 1 5 1 32.16 1.39 35.32 o 3 5 1 294.58 341.91 25.78 o 5 5 1 48.03 20.62 34.22 o 7 5 1 304.99 299.58 49.27 o 9 5 1 4.28 0.02 38.74 o 11 5 1 23.09 15.62 38.39 o -8 6 1 16.27 0.02 43.39 o -6 6 1 37.72 10.10 35.70 o -4 6 1 23.07 25.19 34.71 o -2 6 1 270.67 156.02 44.36 o 0 6 1 56.30 51.02 44.10 o 2 6 1 7.76 0.01 41.22 o 4 6 1 156.58 199.48 24.21 o 6 6 1 33.91 22.66 41.62 o 8 6 1 16.65 0.02 44.69 o -5 7 1 0.55 0.02 41.66 o -3 7 1 8.48 18.94 37.29 o -1 7 1 61.95 41.47 39.68 o 1 7 1 60.09 29.07 45.63 o 3 7 1 19.29 5.17 42.48 o 5 7 1 9.06 7.54 40.13 o 1 -7 2 7.73 51.89 39.32 o 0 -6 2 28.45 35.53 33.92 o 1 -5 2 341.39 375.82 21.72 o 0 -4 2 399.16 387.47 22.51 o 2 -4 2 1095.53 1104.25 43.59 o 1 -3 2 581.90 610.63 19.82 o 0 -2 2 2736.39 2949.18 33.48 o 1 -1 2 21560.73 20134.73 87.51 o -14 0 2 20.38 43.89 34.32 o -12 0 2 13.90 1.61 28.70 o -10 0 2 2729.43 2999.20 68.56 o -8 0 2 369.23 356.91 22.88 o -6 0 2 2098.52 1852.73 37.09 o -4 0 2 61.74 46.12 7.74 o -2 0 2 522.92 544.47 17.68 o 0 0 2 7092.83 6240.08 32.03 o 2 0 2 228.66 237.65 7.79 o 4 0 2 40.39 65.01 15.52 o 6 0 2 1341.74 1352.27 30.76 o 8 0 2 388.42 411.64 21.40 o 10 0 2 6.65 0.01 26.13 o 12 0 2 0.66 7.68 23.99 o 14 0 2 3.11 5.27 32.72 o -15 1 2 0.60 85.75 25.57 o -13 1 2 8.42 7.31 29.73 o -11 1 2 539.43 565.09 44.75 o -9 1 2 100.28 103.34 27.75 o -7 1 2 27.11 26.88 17.58 o -5 1 2 573.19 599.08 17.77 o -3 1 2 819.36 843.78 20.46 o -1 1 2 24130.87 18946.59 86.69 o 5 1 2 254.02 228.20 16.66 o 7 1 2 515.57 525.24 22.94 o 9 1 2 46.41 47.22 29.01 o 11 1 2 52.41 63.04 31.53 o 13 1 2 0.38 0.02 29.43 o -14 2 2 2.69 3.16 31.07 o -12 2 2 24.27 0.02 33.50 o -10 2 2 18.65 0.69 28.31 o -8 2 2 330.80 348.58 20.66 o -6 2 2 679.89 650.38 22.59 o -4 2 2 84.77 67.41 11.29 o -2 2 2 183.91 200.13 14.67 o 0 2 2 2734.14 3263.29 42.12 o 6 2 2 654.77 476.39 44.74 o 8 2 2 18.13 32.90 24.47 o 10 2 2 271.49 251.10 42.87 o 12 2 2 16.91 10.04 32.91 o 14 2 2 10.94 0.02 36.39 o -13 3 2 0.81 0.02 31.04 o -11 3 2 34.25 38.24 33.07 o -9 3 2 73.22 19.54 30.08 o -7 3 2 48.68 0.01 24.80 o -5 3 2 268.42 247.06 17.88 o -3 3 2 168.78 143.57 15.24 o -1 3 2 550.40 426.08 22.90 o 1 3 2 581.56 676.46 22.65 o 3 3 2 246.57 205.57 14.51 o 5 3 2 186.61 133.54 20.23 o 7 3 2 17.23 37.93 21.90 o 9 3 2 11.64 0.01 32.41 o 11 3 2 131.64 75.80 26.94 o 13 3 2 6.45 0.02 38.07 o -12 4 2 2.92 26.81 30.86 o -10 4 2 3.13 0.02 31.26 o -8 4 2 172.60 159.27 19.96 o -6 4 2 90.18 37.74 27.99 o -4 4 2 103.69 82.43 17.44 o -2 4 2 67.11 49.61 15.94 o 0 4 2 398.32 431.28 42.50 o 2 4 2 1095.57 1268.33 32.80 o 4 4 2 44.62 48.76 15.53 o 6 4 2 86.36 46.47 34.45 o 8 4 2 61.42 44.82 39.69 o 10 4 2 23.12 0.01 36.45 o 12 4 2 16.02 0.02 39.57 o -11 5 2 1.06 50.32 31.34 o -9 5 2 15.87 0.02 35.75 o -7 5 2 3.34 1.62 31.43 o -5 5 2 206.69 63.77 40.40 o -3 5 2 167.68 122.92 24.79 o -1 5 2 36.20 6.89 32.97 o 1 5 2 341.36 386.07 40.01 o 3 5 2 69.52 56.17 20.17 o 5 5 2 37.75 0.01 31.05 o 7 5 2 24.83 0.01 39.49 o 9 5 2 139.19 0.01 46.75 o 11 5 2 7.01 0.02 40.91 o -8 6 2 53.27 67.30 24.06 o -6 6 2 8.31 0.02 36.93 o -4 6 2 159.13 128.42 23.34 o -2 6 2 12.69 1.59 38.60 o 0 6 2 28.37 0.01 41.91 o 2 6 2 44.83 29.56 39.60 o 4 6 2 93.06 26.85 40.26 o 6 6 2 12.64 0.01 40.44 o 8 6 2 81.65 0.02 46.65 o -5 7 2 1.71 0.02 40.67 o -3 7 2 23.73 48.87 38.49 o -1 7 2 40.62 45.69 24.21 o 1 7 2 7.75 66.90 43.86 o 3 7 2 2.91 0.02 40.24 o 5 7 2 64.93 0.02 46.58 o 1 -7 3 38.79 35.38 37.75 o 0 -6 3 155.40 74.53 40.78 o 1 -5 3 25.84 86.23 30.60 o 0 -4 3 1154.50 1239.47 31.78 o 2 -4 3 258.03 234.37 33.55 o 1 -3 3 1476.27 1769.92 31.04 o 0 -2 3 22982.96 23890.03 97.16 o 2 -2 3 2603.48 2199.01 45.82 o 1 -1 3 5410.73 5891.64 51.20 o -14 0 3 3.95 0.02 31.15 o -12 0 3 411.31 375.49 51.19 o -10 0 3 2534.54 2498.09 65.61 o -8 0 3 495.02 434.02 23.89 o -6 0 3 8.88 3.90 19.07 o -4 0 3 60.66 54.55 9.75 o 2 0 3 610.20 625.34 12.03 o 4 0 3 688.54 638.91 27.46 o 6 0 3 1.88 23.88 23.69 o 8 0 3 41.64 0.01 26.60 o 10 0 3 8.92 2.75 21.29 o 12 0 3 0.06 0.02 30.39 o 14 0 3 43.21 49.96 39.72 o -15 1 3 3.98 3.34 32.81 o -13 1 3 3.80 10.03 27.52 o -11 1 3 52.03 78.75 20.73 o -9 1 3 439.97 435.99 23.56 o -7 1 3 458.94 427.19 18.29 o -5 1 3 380.55 467.66 16.08 o -3 1 3 8354.65 8576.08 39.49 o -1 1 3 25384.01 25666.96 298.64 o 1 1 3 5415.72 6404.70 49.12 o 5 1 3 5478.48 5906.28 66.79 o 7 1 3 236.30 252.04 18.74 o 9 1 3 117.13 177.20 19.39 o 11 1 3 20.32 0.01 28.18 o 13 1 3 10.26 0.02 30.18 o -14 2 3 2.11 40.56 16.06 o -12 2 3 26.08 18.99 31.26 o -10 2 3 143.70 201.21 21.01 o -8 2 3 111.31 119.63 15.15 o -6 2 3 748.21 899.11 25.99 o -4 2 3 724.11 645.01 19.26 o 0 2 3 22986.51 27753.87 116.66 o 2 2 3 2602.38 3289.64 42.13 o 4 2 3 617.34 633.43 35.14 o 6 2 3 306.55 325.81 35.75 o 8 2 3 4.46 0.01 24.41 o 10 2 3 111.05 102.29 38.05 o 12 2 3 25.59 14.74 31.72 o 14 2 3 0.52 6.56 32.92 o -13 3 3 2.17 0.02 33.92 o -11 3 3 6.58 0.02 31.97 o -9 3 3 35.22 41.14 26.99 o -7 3 3 127.59 139.33 15.05 o -5 3 3 18.62 5.63 21.86 o -3 3 3 119.05 122.65 15.16 o -1 3 3 549.62 556.80 22.18 o 3 3 3 152.56 127.52 13.92 o 5 3 3 322.20 299.34 36.98 o 7 3 3 66.14 71.28 29.82 o 9 3 3 267.45 222.64 44.67 o 11 3 3 82.21 39.77 41.84 o 13 3 3 6.47 0.02 35.54 o -12 4 3 0.56 28.81 29.79 o -10 4 3 32.21 48.59 30.01 o -8 4 3 17.13 3.69 30.49 o -6 4 3 104.73 107.09 16.84 o -4 4 3 119.37 123.27 16.53 o -2 4 3 49.66 32.81 14.30 o 0 4 3 1155.70 1266.47 54.12 o 2 4 3 257.73 264.97 24.19 o 4 4 3 38.56 64.92 27.02 o 6 4 3 26.37 31.72 27.94 o 8 4 3 205.75 106.06 42.62 o 10 4 3 150.08 37.82 45.01 o 12 4 3 18.51 0.02 39.38 o -11 5 3 1.00 0.02 37.39 o -9 5 3 18.99 0.02 37.31 o -7 5 3 76.18 91.68 20.54 o -5 5 3 49.69 0.01 32.62 o -3 5 3 309.97 261.11 26.48 o -1 5 3 395.38 335.59 24.62 o 1 5 3 25.76 49.45 35.95 o 3 5 3 75.08 11.81 34.57 o 5 5 3 23.00 0.01 36.40 o 7 5 3 134.31 33.18 48.05 o 9 5 3 34.49 30.30 38.24 o 11 5 3 51.39 57.65 41.85 o -8 6 3 15.29 77.56 21.25 o -6 6 3 67.81 19.30 39.85 o -4 6 3 43.54 0.01 40.34 o -2 6 3 35.64 8.80 36.75 o 0 6 3 155.37 119.86 46.94 o 2 6 3 139.14 118.49 23.70 o 4 6 3 22.81 10.40 18.69 o 6 6 3 56.48 0.01 43.83 o 8 6 3 0.94 18.13 38.57 o -5 7 3 7.87 0.02 39.56 o -3 7 3 19.35 0.02 37.96 o -1 7 3 34.65 0.02 42.54 o 1 7 3 38.72 0.01 47.72 o 3 7 3 37.57 0.01 45.98 o 5 7 3 18.16 36.96 40.44 o 1 -7 4 16.20 14.82 42.07 o 0 -6 4 230.68 226.87 24.76 o 1 -5 4 286.08 279.53 23.56 o 0 -4 4 47.84 71.52 16.04 o 2 -4 4 314.09 278.28 32.72 o 1 -3 4 943.72 1065.66 24.92 o 0 -2 4 7469.79 8922.71 58.15 o 2 -2 4 701.73 577.60 31.28 o 1 -1 4 2667.60 2572.10 33.99 o -14 0 4 2.26 0.02 30.69 o -12 0 4 175.89 154.32 21.93 o -10 0 4 66.97 22.28 39.17 o -8 0 4 21.34 41.17 12.38 o -6 0 4 0.20 7.51 15.63 o -4 0 4 1563.36 1370.52 33.36 o 2 0 4 39.70 48.59 6.07 o 4 0 4 5762.95 5378.61 60.47 o 6 0 4 768.14 853.16 29.67 o 8 0 4 705.17 652.27 27.08 o 10 0 4 8.39 11.13 22.07 o 12 0 4 0.36 0.02 29.02 o 14 0 4 61.04 35.43 47.45 o -15 1 4 1.16 0.02 33.48 o -13 1 4 3.27 28.23 26.40 o -11 1 4 256.13 287.85 23.96 o -9 1 4 1022.85 1119.87 33.65 o -7 1 4 294.62 367.90 18.57 o -5 1 4 391.63 415.87 15.54 o -3 1 4 1998.76 2127.03 47.28 o -1 1 4 5577.99 5365.24 41.99 o 1 1 4 2664.64 2680.71 15.59 o 3 1 4 62.12 54.46 17.21 o 5 1 4 5135.77 5145.25 71.99 o 7 1 4 65.41 58.29 13.59 o 9 1 4 42.97 70.34 15.24 o 11 1 4 1.04 23.89 24.68 o 13 1 4 1.37 0.02 30.96 o -14 2 4 1.22 31.42 29.81 o -12 2 4 9.30 0.02 31.58 o -10 2 4 318.38 386.99 24.08 o -8 2 4 226.75 235.17 18.30 o -6 2 4 99.53 82.51 12.77 o -4 2 4 23.69 27.31 9.61 o -2 2 4 1741.44 1724.24 35.54 o 2 2 4 701.53 808.50 23.14 o 4 2 4 497.77 456.31 31.93 o 6 2 4 220.84 167.31 29.64 o 8 2 4 92.38 101.55 28.98 o 10 2 4 69.11 88.47 32.85 o 12 2 4 0.10 12.10 29.93 o 14 2 4 13.94 27.60 33.02 o -13 3 4 1.64 50.00 29.38 o -11 3 4 27.54 31.36 32.24 o -9 3 4 35.11 79.58 30.06 o -7 3 4 34.08 43.80 22.44 o -5 3 4 108.30 92.40 13.49 o -3 3 4 53.44 25.81 19.76 o -1 3 4 2710.74 2736.91 48.96 o 3 3 4 227.59 259.40 16.61 o 5 3 4 42.98 10.06 23.97 o 7 3 4 91.30 83.40 34.92 o 9 3 4 41.92 54.26 32.34 o 11 3 4 161.28 106.86 41.82 o 13 3 4 3.47 8.79 33.62 o -12 4 4 1.70 0.02 33.02 o -10 4 4 9.91 34.72 29.81 o -8 4 4 30.88 11.06 28.99 o -6 4 4 23.24 12.01 25.11 o -4 4 4 42.51 18.71 25.78 o -2 4 4 1030.21 944.67 33.06 o 0 4 4 47.71 65.00 34.59 o 2 4 4 314.05 353.61 23.36 o 4 4 4 72.13 89.89 15.58 o 6 4 4 36.63 4.02 30.03 o 8 4 4 79.69 0.01 41.90 o 10 4 4 122.67 72.67 42.26 o 12 4 4 16.32 49.56 32.76 o -11 5 4 6.29 5.35 35.21 o -9 5 4 2.11 14.79 28.88 o -7 5 4 9.38 1.62 31.81 o -5 5 4 139.19 142.72 22.33 o -3 5 4 190.84 159.33 23.82 o -1 5 4 377.90 399.64 27.00 o 1 5 4 285.89 269.99 38.75 o 3 5 4 46.41 0.01 35.43 o 5 5 4 36.96 0.01 34.28 o 7 5 4 51.01 0.01 41.88 o 9 5 4 194.38 79.84 47.90 o 11 5 4 14.60 31.91 38.94 o -8 6 4 7.40 0.02 40.31 o -6 6 4 15.33 40.52 34.00 o -4 6 4 64.82 44.73 38.33 o -2 6 4 175.13 163.14 42.63 o 0 6 4 230.66 204.86 49.29 o 2 6 4 2.21 24.64 38.54 o 4 6 4 9.32 0.01 37.48 o 6 6 4 25.51 0.01 41.58 o 8 6 4 80.02 25.79 41.97 o -5 7 4 29.72 0.02 43.43 o -3 7 4 11.50 24.06 37.97 o -1 7 4 64.68 1.94 41.98 o 1 7 4 16.28 0.01 45.70 o 3 7 4 1.50 0.02 43.72 o 5 7 4 10.69 0.02 44.16 o 1 -7 5 11.41 25.84 36.86 o 0 -6 5 201.60 193.66 42.00 o 1 -5 5 290.18 372.44 28.47 o 0 -4 5 1628.26 1565.33 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