#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012099.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_2012099_Fobs loop_ _publ_author_name 'Vega, Daniel' 'Fern\'andez, Daniel' 'Echeverr\'ia, Gustavo' _publ_section_title ; Ketazolam ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 848 _journal_page_last 850 _journal_volume 57 _journal_year 2001 _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 96.190 _cell_angle_gamma 90.000 _cell_length_a 8.6326 _cell_length_b 13.1190 _cell_length_c 15.5050 _exptl_crystal_F_000 768.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file na1513Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Ketazolam in P 21/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.05 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+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 0 683.82 601.96 15.16 o 4 0 0 100.90 113.51 7.13 o 6 0 0 2168.66 2280.60 68.35 o 8 0 0 0.01 1.38 10.63 o 10 0 0 0.15 21.06 15.33 o 1 1 0 0.15 -7.94 7.94 o 2 1 0 8211.56 7679.78 78.94 o 3 1 0 1236.78 1180.70 24.39 o 4 1 0 515.37 590.05 12.97 o 5 1 0 11.81 14.21 6.53 o 6 1 0 103.25 117.22 6.05 o 7 1 0 16.68 5.18 13.83 o 8 1 0 68.04 70.12 9.83 o 9 1 0 18.77 35.34 8.69 o 10 1 0 3.14 12.79 10.87 o 0 2 0 5025.22 4339.69 36.32 o 1 2 0 1380.23 1208.02 17.30 o 2 2 0 3261.83 2941.49 29.78 o 3 2 0 1064.92 969.53 21.39 o 4 2 0 14.14 -10.05 10.05 o 5 2 0 130.80 145.36 8.20 o 6 2 0 0.78 16.32 10.27 o 7 2 0 63.77 39.51 16.30 o 8 2 0 1.55 -16.52 33.80 o 9 2 0 4.34 24.28 17.40 o 10 2 0 4.98 28.04 16.23 o 1 3 0 202.80 207.25 6.75 o 2 3 0 33.34 10.46 6.81 o 3 3 0 274.00 270.54 9.09 o 4 3 0 176.94 177.65 7.66 o 5 3 0 14.20 4.53 10.34 o 6 3 0 110.29 122.92 11.10 o 7 3 0 128.03 131.72 9.80 o 8 3 0 483.96 410.80 16.16 o 9 3 0 127.71 144.55 16.90 o 10 3 0 10.86 26.87 15.87 o 0 4 0 318.86 261.30 12.11 o 1 4 0 2666.44 2554.29 29.61 o 2 4 0 31.37 19.26 6.67 o 3 4 0 1396.05 1348.09 26.22 o 4 4 0 14.09 13.46 8.83 o 5 4 0 0.25 -1.64 3.83 o 6 4 0 402.00 389.36 28.25 o 7 4 0 14.17 6.76 21.19 o 8 4 0 27.08 35.80 12.32 o 9 4 0 87.30 89.72 15.64 o 1 5 0 232.52 216.43 7.61 o 2 5 0 208.53 217.69 7.49 o 3 5 0 1109.07 1142.52 26.22 o 4 5 0 193.92 212.82 8.73 o 5 5 0 11.56 4.83 15.13 o 6 5 0 2.39 12.57 11.63 o 7 5 0 63.55 61.99 9.09 o 8 5 0 480.05 526.87 21.44 o 9 5 0 106.92 110.10 13.12 o 0 6 0 236.69 219.94 10.59 o 1 6 0 6.88 7.04 7.66 o 2 6 0 1613.21 1761.02 31.57 o 3 6 0 1337.42 1288.83 28.71 o 4 6 0 229.22 205.53 20.18 o 5 6 0 273.02 294.55 10.84 o 6 6 0 174.51 156.38 10.52 o 7 6 0 5.02 19.21 13.18 o 8 6 0 9.90 10.69 19.17 o 9 6 0 2.89 -2.89 15.39 o 1 7 0 78.76 98.40 14.88 o 2 7 0 52.88 75.55 9.33 o 3 7 0 352.42 341.66 19.17 o 4 7 0 889.46 917.68 43.13 o 5 7 0 208.86 203.70 10.87 o 6 7 0 13.47 1.62 11.26 o 7 7 0 5.05 4.50 10.34 o 8 7 0 13.72 12.58 24.72 o 9 7 0 7.37 6.44 14.12 o 0 8 0 4.80 17.66 15.13 o 1 8 0 100.35 116.56 7.85 o 2 8 0 103.25 100.93 7.85 o 3 8 0 380.57 379.05 17.66 o 4 8 0 416.88 437.54 33.55 o 5 8 0 308.87 295.09 14.88 o 6 8 0 101.56 86.73 29.01 o 7 8 0 26.38 49.09 17.02 o 8 8 0 3.01 -4.54 10.07 o 1 9 0 41.44 31.53 7.31 o 2 9 0 38.65 39.00 9.40 o 3 9 0 116.38 127.63 9.09 o 4 9 0 87.18 72.49 8.73 o 5 9 0 122.43 125.72 10.34 o 6 9 0 127.37 129.76 21.19 o 7 9 0 26.15 32.06 15.49 o 8 9 0 0.37 -4.60 13.12 o 0 10 0 8.66 -6.05 14.63 o 1 10 0 140.38 142.29 18.66 o 2 10 0 358.53 394.80 13.34 o 3 10 0 63.18 46.68 15.44 o 4 10 0 86.19 92.76 9.45 o 5 10 0 19.52 15.09 12.99 o 6 10 0 39.84 29.72 16.51 o 7 10 0 9.54 1.33 5.67 o 1 11 0 44.14 36.32 8.73 o 2 11 0 1.71 10.74 10.90 o 3 11 0 87.70 73.31 12.61 o 4 11 0 36.50 67.50 17.40 o 5 11 0 43.88 34.84 12.45 o 6 11 0 2.10 12.96 23.96 o 7 11 0 35.96 34.69 14.12 o 0 12 0 90.04 88.78 14.63 o 1 12 0 622.96 567.21 21.44 o 2 12 0 166.94 167.58 12.11 o 3 12 0 299.79 295.16 24.72 o 4 12 0 401.26 440.06 16.58 o 5 12 0 110.40 131.11 26.48 o 6 12 0 47.23 50.55 18.51 o 1 13 0 24.33 40.57 16.45 o 2 13 0 10.69 18.47 10.90 o 3 13 0 17.10 7.06 8.82 o 4 13 0 155.93 167.60 13.54 o 5 13 0 29.17 32.79 10.70 o 0 14 0 0.76 -25.22 25.22 o 1 14 0 19.66 7.36 16.39 o 2 14 0 1.85 2.13 4.85 o 3 14 0 0.76 0.97 11.56 o 4 14 0 2.52 17.54 14.18 o 1 15 0 19.03 11.69 39.35 o 2 15 0 10.08 6.12 19.67 o -9 0 1 45.06 38.34 23.71 o -7 0 1 315.35 339.49 17.15 o -5 0 1 235.44 245.66 12.61 o -3 0 1 108.40 83.23 8.58 o -1 0 1 7794.07 7483.35 42.88 o 1 0 1 1888.17 1804.38 24.21 o 3 0 1 599.97 545.30 23.71 o 5 0 1 138.91 136.20 11.10 o 7 0 1 57.28 21.69 19.67 o 9 0 1 1.21 0.00 5.04 o -10 1 1 35.86 36.95 18.37 o -9 1 1 20.41 14.09 32.03 o -8 1 1 4.83 7.65 13.62 o -7 1 1 215.13 237.10 10.87 o -6 1 1 97.98 106.06 8.83 o -5 1 1 58.13 77.67 7.13 o -4 1 1 1442.14 1533.10 28.18 o -3 1 1 254.16 264.73 8.54 o -2 1 1 11064.72 11033.84 50.65 o -1 1 1 10478.69 9943.08 73.90 o 0 1 1 45.00 75.94 3.57 o 1 1 1 495.95 475.01 12.61 o 2 1 1 1002.73 938.58 38.59 o 3 1 1 344.63 363.06 13.02 o 4 1 1 9036.52 8996.73 65.10 o 5 1 1 171.82 190.16 8.38 o 6 1 1 4.41 -5.22 19.67 o 7 1 1 32.96 40.16 14.06 o 8 1 1 17.57 18.06 10.07 o 9 1 1 53.63 56.12 10.84 o 10 1 1 1.85 -12.38 13.11 o -10 2 1 6.38 -16.14 23.71 o -9 2 1 166.72 203.79 17.66 o -8 2 1 31.78 19.67 21.19 o -7 2 1 10.38 -6.56 16.14 o -6 2 1 242.85 250.71 14.12 o -5 2 1 1792.45 1796.31 48.43 o -4 2 1 824.25 826.27 30.77 o -3 2 1 8.03 0.00 5.04 o -2 2 1 2922.31 2814.77 40.36 o -1 2 1 4661.60 4443.60 41.87 o 0 2 1 4086.69 3865.01 36.32 o 1 2 1 4629.26 4447.13 42.88 o 2 2 1 40.10 12.61 13.12 o 3 2 1 685.39 640.64 26.23 o 4 2 1 0.47 11.10 12.61 o 5 2 1 391.43 416.67 22.70 o 6 2 1 18.95 -1.51 8.58 o 7 2 1 93.91 115.52 13.12 o 8 2 1 236.98 249.70 17.66 o 9 2 1 19.96 7.06 17.15 o 10 2 1 40.50 18.66 24.72 o -10 3 1 97.07 112.99 20.18 o -9 3 1 28.53 -14.12 21.69 o -8 3 1 32.99 -20.18 20.68 o -7 3 1 71.98 71.13 13.12 o -6 3 1 170.88 181.09 13.62 o -5 3 1 145.86 146.29 11.60 o -4 3 1 45.31 14.63 14.12 o -3 3 1 337.77 331.42 18.16 o -2 3 1 4448.54 4394.67 53.47 o -1 3 1 24.52 13.12 12.11 o 0 3 1 11.84 -12.61 12.61 o 1 3 1 381.47 356.13 16.65 o 2 3 1 1.80 11.60 11.60 o 3 3 1 76.71 58.01 9.08 o 4 3 1 20.69 47.92 8.58 o 5 3 1 321.79 338.98 15.64 o 6 3 1 683.46 724.37 31.28 o 7 3 1 602.64 587.17 31.78 o 8 3 1 19.79 34.81 22.70 o 9 3 1 193.58 167.98 20.18 o -9 4 1 430.55 380.85 25.22 o -8 4 1 168.59 180.08 18.16 o -7 4 1 24.86 -3.53 14.12 o -6 4 1 906.85 1016.44 43.38 o -5 4 1 100.56 107.45 10.59 o -4 4 1 225.42 232.04 13.12 o -3 4 1 112.90 158.90 10.09 o -2 4 1 880.00 830.81 28.75 o -1 4 1 0.64 9.08 11.60 o 0 4 1 661.87 660.81 24.21 o 1 4 1 3.30 13.12 11.60 o 2 4 1 171.77 162.93 9.58 o 3 4 1 399.58 389.93 19.17 o 4 4 1 12.62 21.69 14.12 o 5 4 1 115.18 96.85 11.60 o 6 4 1 7.53 12.11 9.58 o 7 4 1 8.37 -16.14 18.66 o 8 4 1 110.92 87.27 16.65 o 9 4 1 28.24 31.78 24.72 o -9 5 1 13.86 -7.57 17.66 o -8 5 1 63.79 91.81 16.14 o -7 5 1 10.61 -7.57 16.65 o -6 5 1 98.94 114.00 13.62 o -5 5 1 749.36 750.10 36.32 o -4 5 1 16.24 9.08 13.62 o -3 5 1 12.60 27.74 8.07 o -2 5 1 24.15 17.66 13.62 o -1 5 1 86.96 79.70 8.58 o 0 5 1 8.16 3.03 8.58 o 1 5 1 581.67 580.61 26.23 o 2 5 1 0.21 -3.53 9.08 o 3 5 1 144.31 141.75 11.10 o 4 5 1 2374.01 2516.14 57.51 o 5 5 1 1593.70 1585.45 51.45 o 6 5 1 57.41 38.84 20.18 o 7 5 1 96.76 119.05 13.62 o 8 5 1 4.22 0.00 5.04 o 9 5 1 0.82 -29.76 29.76 o -9 6 1 23.37 -7.57 19.17 o -8 6 1 1.66 -13.62 20.18 o -7 6 1 99.51 117.03 15.13 o -6 6 1 480.40 496.87 23.20 o -5 6 1 943.42 934.72 41.36 o -4 6 1 671.20 649.21 28.75 o -3 6 1 141.36 188.16 11.60 o -2 6 1 11.20 4.04 10.09 o -1 6 1 223.17 256.76 11.60 o 0 6 1 2539.70 2697.23 50.95 o 1 6 1 90.05 90.29 9.58 o 2 6 1 34.03 16.65 13.12 o 3 6 1 269.77 251.21 12.61 o 4 6 1 77.73 82.73 11.10 o 5 6 1 16.79 14.63 17.15 o 6 6 1 57.85 63.05 12.61 o 7 6 1 11.88 15.64 19.17 o 8 6 1 16.48 34.30 21.19 o 9 6 1 0.17 -7.57 18.16 o -9 7 1 194.38 204.80 21.19 o -8 7 1 14.51 -4.54 15.64 o -7 7 1 80.68 36.82 24.72 o -6 7 1 150.63 146.29 15.13 o -5 7 1 137.03 140.74 13.62 o -4 7 1 36.91 14.12 16.14 o -3 7 1 60.78 72.13 10.09 o -2 7 1 676.59 788.94 33.80 o -1 7 1 1527.48 1603.61 43.89 o 0 7 1 3188.65 3327.28 60.53 o 1 7 1 2890.82 2877.32 58.01 o 2 7 1 21.03 23.71 14.63 o 3 7 1 113.03 126.61 11.10 o 4 7 1 43.81 44.90 10.59 o 5 7 1 49.49 44.90 21.69 o 6 7 1 519.84 526.13 24.21 o 7 7 1 160.87 148.30 16.65 o 8 7 1 44.82 37.83 23.71 o 9 7 1 2.88 0.00 5.04 o -8 8 1 71.69 64.06 17.15 o -7 8 1 289.31 267.86 20.18 o -6 8 1 385.60 407.59 18.66 o -5 8 1 616.06 570.52 27.74 o -4 8 1 286.68 279.96 15.64 o -3 8 1 79.61 81.72 11.60 o -2 8 1 320.39 314.77 14.12 o -1 8 1 269.96 282.49 13.62 o 0 8 1 12.48 13.12 14.12 o 1 8 1 13.98 7.06 13.62 o 2 8 1 335.57 393.97 17.66 o 3 8 1 733.20 800.04 38.34 o 4 8 1 88.66 77.18 13.12 o 5 8 1 55.16 43.38 20.68 o 6 8 1 1.32 19.67 17.66 o 7 8 1 16.66 -17.66 21.69 o 8 8 1 0.06 -20.18 23.20 o -8 9 1 0.26 20.68 20.68 o -7 9 1 2.43 9.08 17.66 o -6 9 1 1.63 -13.12 13.12 o -5 9 1 188.74 157.89 15.64 o -4 9 1 6.51 31.78 18.16 o -3 9 1 5.50 16.65 16.65 o -2 9 1 50.49 54.98 11.10 o -1 9 1 157.98 184.62 13.12 o 0 9 1 7.71 -10.59 14.63 o 1 9 1 757.95 707.22 30.27 o 2 9 1 241.15 278.45 14.63 o 3 9 1 752.19 726.90 33.29 o 4 9 1 81.58 89.79 13.12 o 5 9 1 29.62 -17.15 19.67 o 6 9 1 27.96 31.28 23.71 o 7 9 1 0.93 11.60 18.66 o 8 9 1 0.37 5.04 16.14 o -7 10 1 2.57 44.39 22.20 o -6 10 1 50.48 69.11 14.12 o -5 10 1 2.76 -4.04 13.62 o -4 10 1 105.81 106.44 14.12 o -3 10 1 16.51 -20.68 20.68 o -2 10 1 37.05 40.36 11.60 o -1 10 1 34.74 30.77 19.67 o 0 10 1 124.86 138.22 13.12 o 1 10 1 370.42 365.72 17.15 o 2 10 1 43.99 50.44 12.11 o 3 10 1 2.93 -20.18 20.18 o 4 10 1 0.86 -19.17 19.17 o 5 10 1 0.18 -21.69 21.69 o 6 10 1 42.93 27.74 13.62 o 7 10 1 25.37 12.61 23.71 o -7 11 1 0.21 -8.07 18.66 o -6 11 1 8.48 16.65 21.69 o -5 11 1 28.40 45.90 22.70 o -4 11 1 435.94 474.68 24.72 o -3 11 1 22.80 24.72 20.18 o -2 11 1 37.92 32.28 23.20 o -1 11 1 75.05 64.57 13.12 o 0 11 1 98.11 111.48 12.61 o 1 11 1 175.98 187.15 15.64 o 2 11 1 608.16 617.94 29.26 o 3 11 1 935.61 988.70 39.85 o 4 11 1 28.66 10.09 18.66 o 5 11 1 22.28 25.22 14.12 o 6 11 1 0.11 29.26 20.68 o 7 11 1 0.01 21.19 22.70 o -6 12 1 4.18 18.16 21.19 o -5 12 1 26.50 41.36 15.13 o -4 12 1 0.69 -11.10 19.67 o -3 12 1 18.47 43.89 23.20 o -2 12 1 22.31 4.04 13.12 o -1 12 1 12.76 -2.02 11.10 o 0 12 1 132.38 120.56 15.64 o 1 12 1 77.54 63.05 13.62 o 2 12 1 127.31 144.27 16.65 o 3 12 1 9.10 18.66 21.69 o 4 12 1 5.46 -4.54 16.65 o 5 12 1 12.51 26.23 24.21 o 6 12 1 8.78 -26.74 26.74 o -5 13 1 11.41 -10.09 20.68 o -4 13 1 0.98 19.17 22.20 o -3 13 1 11.57 7.06 15.64 o -2 13 1 72.16 88.28 15.13 o -1 13 1 131.73 105.43 16.65 o 0 13 1 599.57 632.06 31.28 o 1 13 1 102.88 87.27 14.63 o 2 13 1 2.70 28.75 21.19 o 3 13 1 13.99 10.59 11.60 o 4 13 1 68.25 46.41 24.21 o 5 13 1 0.67 38.84 22.70 o -4 14 1 1.25 -22.70 22.70 o -3 14 1 23.05 39.85 22.70 o -2 14 1 2.12 -12.11 21.19 o -1 14 1 93.56 103.91 15.13 o 0 14 1 87.38 37.33 26.23 o 1 14 1 2.16 -26.23 26.23 o 2 14 1 10.93 0.00 5.04 o 3 14 1 12.00 2.52 12.61 o 4 14 1 35.45 5.55 17.15 o -2 15 1 0.09 -23.71 24.21 o -1 15 1 13.51 46.41 24.72 o 0 15 1 12.94 23.20 22.70 o 1 15 1 6.19 23.20 22.20 o 2 15 1 0.01 0.00 5.04 o -10 0 2 127.98 184.12 19.67 o -8 0 2 8.45 4.04 13.62 o -6 0 2 1.77 4.04 12.11 o -4 0 2 942.05 889.83 32.28 o -2 0 2 4944.60 4530.36 47.92 o 0 0 2 1037.38 942.80 18.16 o 2 0 2 1032.14 1063.36 27.24 o 4 0 2 249.21 236.58 12.11 o 6 0 2 7.73 1.51 8.07 o 8 0 2 72.24 83.23 14.63 o 10 0 2 2.61 -19.17 22.70 o -10 1 2 24.74 26.64 17.44 o -9 1 2 9.29 7.77 9.27 o -8 1 2 73.85 45.60 17.30 o -7 1 2 73.33 81.21 9.09 o -6 1 2 284.73 285.65 10.52 o -5 1 2 107.66 111.84 9.58 o -4 1 2 331.59 318.90 12.11 o -3 1 2 1264.09 1155.91 23.96 o -2 1 2 1373.27 1294.98 58.51 o -1 1 2 3293.33 3126.00 24.43 o 0 1 2 8680.17 8247.10 39.09 o 1 1 2 1618.45 1569.81 19.26 o 2 1 2 5659.49 5427.40 39.41 o 3 1 2 1027.49 1059.33 22.95 o 4 1 2 993.47 996.47 24.07 o 5 1 2 275.18 244.94 9.09 o 6 1 2 12.53 6.22 12.86 o 7 1 2 36.30 -7.11 14.63 o 8 1 2 139.75 147.73 23.20 o 9 1 2 9.71 7.97 24.72 o 10 1 2 0.90 -18.55 40.86 o -10 2 2 43.89 13.12 24.21 o -9 2 2 8.66 -23.71 23.71 o -8 2 2 11.09 23.20 12.61 o -7 2 2 190.89 207.32 14.12 o -6 2 2 40.33 52.46 10.59 o -5 2 2 117.20 100.38 10.59 o -4 2 2 507.92 496.87 21.19 o -3 2 2 100.03 78.69 9.08 o -2 2 2 552.27 508.47 22.70 o -1 2 2 988.09 919.59 24.21 o 0 2 2 11067.38 10491.82 63.05 o 1 2 2 108.00 111.99 8.58 o 2 2 2 15523.81 15295.08 95.34 o 3 2 2 1605.01 1773.10 39.85 o 4 2 2 527.34 511.00 22.20 o 5 2 2 160.94 162.93 11.60 o 6 2 2 48.98 68.60 11.60 o 7 2 2 0.07 -5.55 9.08 o 8 2 2 58.35 44.90 14.12 o 9 2 2 13.43 -24.21 24.21 o -10 3 2 90.35 92.31 17.66 o -9 3 2 124.57 152.84 18.16 o -8 3 2 0.01 36.32 18.66 o -7 3 2 26.68 -15.64 19.17 o -6 3 2 191.81 181.60 14.12 o -5 3 2 101.41 89.79 10.59 o -4 3 2 3.08 -1.01 6.05 o -3 3 2 295.10 252.22 13.12 o -2 3 2 116.33 135.19 9.58 o -1 3 2 5239.11 5259.78 53.97 o 0 3 2 1267.59 1161.22 27.74 o 1 3 2 1696.36 1674.23 33.80 o 2 3 2 104.78 102.40 8.58 o 3 3 2 1167.57 1211.16 35.31 o 4 3 2 310.65 308.21 13.12 o 5 3 2 24.00 34.30 16.65 o 6 3 2 41.37 50.95 11.60 o 7 3 2 28.37 10.59 19.17 o 8 3 2 0.63 35.31 23.71 o 9 3 2 68.08 76.67 15.64 o -9 4 2 23.05 -7.06 18.66 o -8 4 2 49.24 55.99 14.63 o -7 4 2 56.96 45.40 12.61 o -6 4 2 64.09 68.60 11.60 o -5 4 2 4.69 -1.51 8.07 o -4 4 2 47.46 42.88 9.08 o -3 4 2 119.81 126.11 10.09 o -2 4 2 2352.61 2347.66 43.38 o -1 4 2 2184.71 2033.90 39.35 o 0 4 2 19.68 2.02 7.57 o 1 4 2 62.69 64.06 8.58 o 2 4 2 4515.43 4647.39 61.54 o 3 4 2 4483.74 4741.22 68.60 o 4 4 2 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