#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:14:35 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180836 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/67/2016771.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_2016771_Fobs loop_ _publ_author_name 'G\'omez, Sandra L.' 'Raysth, Walter' 'Palma, Alirio' 'Cobo, Justo' 'Low, John N.' 'Glidewell, Christopher' _publ_section_title ; Three aryl-substituted tetrahydro-1,4-epoxy-1-benzazepines: hydrogen-bonded structures in two or three dimensions ; _journal_coeditor_code LN3112 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o519 _journal_page_last o523 _journal_volume 64 _journal_year 2008 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 7.4328 _cell_length_b 12.3746 _cell_length_c 14.9187 _exptl_crystal_F_000 632.00 _reflns_d_resolution_high 0.7695 _cod_data_source_file ln3112IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' SAM119' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.64 _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, z+1/2' 'x+1/2, -y+1/2, -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 0.36 -15.84 17.28 o 4 0 0 3720.68 3724.23 140.90 o 6 0 0 394.73 409.61 49.25 o 8 0 0 4.26 21.87 30.94 o 2 1 0 28.53 67.27 26.15 o 3 1 0 918.57 879.07 36.93 o 4 1 0 359.92 299.74 23.36 o 5 1 0 283.22 266.41 26.26 o 6 1 0 782.13 800.21 36.30 o 7 1 0 835.13 925.18 70.42 o 8 1 0 230.89 281.71 29.61 o 9 1 0 96.03 84.85 81.35 o 0 2 0 238.21 235.81 21.89 o 1 2 0 4944.91 4514.90 105.85 o 2 2 0 2867.42 2928.53 50.35 o 3 2 0 703.80 661.43 33.38 o 4 2 0 3952.82 3976.84 79.01 o 5 2 0 51.98 36.69 27.77 o 6 2 0 47.51 70.82 24.92 o 7 2 0 41.67 42.35 21.75 o 8 2 0 173.52 121.78 73.45 o 9 2 0 85.71 -67.99 57.10 o 1 3 0 192.75 192.86 15.49 o 2 3 0 549.65 537.38 29.20 o 3 3 0 0.76 14.00 10.91 o 4 3 0 320.78 322.22 20.97 o 5 3 0 203.72 221.19 16.42 o 6 3 0 224.77 169.35 41.64 o 7 3 0 37.17 -6.27 80.94 o 8 3 0 152.38 103.96 57.03 o 9 3 0 36.03 207.96 72.41 o 0 4 0 7776.12 7538.24 122.69 o 1 4 0 275.82 240.43 15.49 o 2 4 0 399.39 436.59 19.12 o 3 4 0 494.20 513.40 24.76 o 4 4 0 1231.77 1112.54 36.39 o 5 4 0 1.25 15.70 57.86 o 6 4 0 26.81 10.53 39.53 o 7 4 0 0.78 -56.70 50.23 o 8 4 0 175.02 99.50 62.31 o 9 4 0 9.98 -6.95 83.96 o 1 5 0 21.39 35.48 13.67 o 2 5 0 481.92 514.22 22.41 o 3 5 0 1.76 18.46 13.33 o 4 5 0 1217.63 1239.65 39.80 o 5 5 0 70.73 54.22 18.94 o 6 5 0 317.96 303.37 45.18 o 7 5 0 33.57 38.88 49.50 o 8 5 0 513.13 484.24 90.98 o 9 5 0 20.28 -92.03 79.50 o 0 6 0 7831.80 8409.03 146.44 o 1 6 0 57.83 55.86 14.05 o 2 6 0 403.47 405.07 27.99 o 3 6 0 4.07 4.01 17.77 o 4 6 0 2200.03 2261.69 58.46 o 5 6 0 9.29 9.01 15.91 o 6 6 0 514.34 586.66 58.67 o 7 6 0 425.12 467.19 67.83 o 8 6 0 241.82 268.59 69.85 o 1 7 0 2514.91 2733.07 54.86 o 2 7 0 228.26 195.84 19.23 o 3 7 0 108.64 93.60 18.95 o 4 7 0 693.16 744.72 32.06 o 5 7 0 0.91 -13.97 19.81 o 6 7 0 144.51 80.13 69.44 o 7 7 0 7.12 43.53 60.77 o 8 7 0 0.43 -49.79 77.68 o 0 8 0 492.56 344.75 37.77 o 1 8 0 41.05 16.46 18.57 o 2 8 0 67.98 70.39 19.69 o 3 8 0 39.46 12.12 18.50 o 4 8 0 2693.85 2876.42 65.37 o 5 8 0 177.58 133.48 31.21 o 6 8 0 8.77 9.11 55.15 o 7 8 0 56.14 14.06 60.00 o 8 8 0 77.94 -38.10 71.89 o 1 9 0 0.94 0.25 25.07 o 2 9 0 0.13 -25.92 23.49 o 3 9 0 731.23 771.79 36.21 o 4 9 0 152.24 158.77 26.85 o 5 9 0 438.21 379.42 52.08 o 6 9 0 117.83 126.63 32.47 o 7 9 0 75.65 71.32 68.47 o 8 9 0 11.31 39.98 85.62 o 0 10 0 1866.83 2230.62 91.53 o 1 10 0 3.34 -9.31 22.59 o 2 10 0 15.78 12.85 24.69 o 3 10 0 820.55 803.95 39.33 o 4 10 0 48.93 57.17 34.22 o 5 10 0 68.56 99.26 33.38 o 6 10 0 28.11 36.73 65.95 o 7 10 0 0.54 -7.94 76.05 o 1 11 0 286.68 309.90 34.82 o 2 11 0 70.19 56.53 27.43 o 3 11 0 22.29 44.77 27.73 o 4 11 0 200.36 291.17 44.40 o 5 11 0 37.13 158.21 65.29 o 6 11 0 33.51 -43.27 79.03 o 7 11 0 5.55 48.50 82.66 o 0 12 0 643.07 769.39 68.84 o 1 12 0 52.04 70.20 35.31 o 2 12 0 55.00 64.19 39.47 o 3 12 0 22.43 14.61 52.13 o 4 12 0 325.23 430.75 66.29 o 5 12 0 49.79 -80.44 58.69 o 6 12 0 0.33 12.52 81.43 o 1 13 0 86.26 -21.90 45.70 o 2 13 0 88.40 41.39 64.97 o 3 13 0 23.15 1.35 49.53 o 4 13 0 35.01 30.33 122.70 o 5 13 0 58.94 116.22 89.52 o 0 14 0 557.97 854.31 170.32 o 1 14 0 87.25 28.63 63.85 o 2 14 0 38.34 -4.80 67.34 o 3 14 0 161.04 -12.77 176.82 o 4 14 0 187.17 153.60 87.42 o 1 15 0 136.10 28.09 102.12 o 2 15 0 3.65 -233.57 227.86 o 3 15 0 85.39 -204.42 175.88 o 0 16 0 78.04 -269.20 179.47 o 1 0 1 1.43 30.88 8.85 o 2 0 1 8164.12 7523.28 140.03 o 3 0 1 2522.03 2561.43 76.81 o 4 0 1 716.13 645.60 29.24 o 5 0 1 5.89 26.63 16.80 o 6 0 1 818.51 916.60 34.37 o 7 0 1 8.37 36.19 23.45 o 8 0 1 83.64 77.69 26.99 o 9 0 1 36.83 -24.52 65.37 o -9 1 1 35.94 -0.03 58.10 o -8 1 1 94.88 82.16 41.81 o -7 1 1 118.87 125.03 33.07 o -6 1 1 402.43 474.67 24.64 o -5 1 1 339.30 300.86 23.91 o -4 1 1 1496.53 1617.67 35.87 o -3 1 1 831.64 871.63 21.75 o -2 1 1 120.12 116.20 23.38 o -1 1 1 7422.00 7206.55 147.71 o 1 1 1 7366.93 4796.18 1465.90 o 2 1 1 129.69 86.33 23.31 o 3 1 1 827.40 869.69 39.01 o 4 1 1 1477.97 1531.59 69.48 o 5 1 1 327.30 304.13 35.86 o 6 1 1 399.38 455.13 45.16 o 7 1 1 117.95 134.67 22.40 o 8 1 1 103.85 125.90 32.61 o 9 1 1 39.05 75.17 48.13 o -9 2 1 8.22 73.09 96.24 o -8 2 1 221.32 136.50 48.86 o -7 2 1 123.42 165.40 37.07 o -6 2 1 179.78 150.85 39.85 o -5 2 1 83.24 63.66 27.08 o -4 2 1 10.32 39.73 26.50 o -3 2 1 372.48 337.03 21.59 o -2 2 1 4249.88 4100.90 74.11 o -1 2 1 3052.99 2864.18 46.39 o 0 2 1 1250.48 1187.06 22.99 o 1 2 1 2989.21 2824.02 45.60 o 2 2 1 4190.93 4056.36 65.28 o 3 2 1 381.66 379.98 26.51 o 4 2 1 9.01 12.18 20.51 o 5 2 1 85.43 109.33 22.92 o 6 2 1 176.28 220.16 22.90 o 7 2 1 118.59 130.96 52.99 o 8 2 1 225.52 256.66 29.06 o 9 2 1 9.11 -63.47 87.30 o -9 3 1 48.35 134.81 71.32 o -8 3 1 363.77 485.61 93.07 o -7 3 1 31.61 -33.06 44.86 o -6 3 1 314.15 432.95 86.08 o -5 3 1 334.78 323.65 36.86 o -4 3 1 283.34 259.39 22.64 o -3 3 1 250.32 241.13 20.50 o -2 3 1 1406.80 1402.74 34.85 o -1 3 1 3068.19 2978.25 50.95 o 0 3 1 5854.13 5504.49 68.68 o 1 3 1 3060.08 2969.03 54.00 o 2 3 1 1370.95 1415.33 29.57 o 3 3 1 253.00 282.67 23.84 o 4 3 1 285.17 280.63 21.48 o 5 3 1 338.69 267.80 47.63 o 6 3 1 319.11 376.60 32.29 o 7 3 1 30.87 77.00 20.25 o 8 3 1 369.20 373.74 139.85 o 9 3 1 50.67 223.56 144.80 o -9 4 1 64.29 52.66 178.64 o -8 4 1 60.73 -20.96 61.21 o -7 4 1 2.52 57.78 51.96 o -6 4 1 203.49 137.40 70.40 o -5 4 1 375.59 414.69 44.95 o -4 4 1 481.70 499.76 30.51 o -3 4 1 100.86 86.32 12.69 o -2 4 1 3656.55 3529.96 57.79 o -1 4 1 323.28 328.02 16.36 o 0 4 1 305.65 293.58 16.18 o 1 4 1 327.85 334.02 18.91 o 2 4 1 3675.85 3569.19 57.86 o 3 4 1 95.23 84.74 12.27 o 4 4 1 487.96 495.36 30.80 o 5 4 1 377.65 403.93 47.54 o 6 4 1 193.44 202.18 23.69 o 7 4 1 2.78 -108.70 79.28 o 8 4 1 57.40 55.72 57.25 o 9 4 1 61.75 54.12 68.31 o -9 5 1 60.28 -9.01 84.50 o -8 5 1 95.73 160.30 67.32 o -7 5 1 22.70 87.47 71.37 o -6 5 1 641.00 628.31 56.38 o -5 5 1 173.28 152.50 42.09 o -4 5 1 84.44 133.12 32.29 o -3 5 1 588.00 623.73 42.17 o -2 5 1 1238.14 1244.32 33.49 o -1 5 1 743.73 701.76 23.91 o 0 5 1 168.36 169.43 15.52 o 1 5 1 766.69 778.33 26.53 o 2 5 1 1234.82 1300.02 33.80 o 3 5 1 585.68 585.31 23.31 o 4 5 1 84.53 88.42 14.43 o 5 5 1 185.41 147.54 33.85 o 6 5 1 643.58 647.10 38.99 o 7 5 1 22.65 45.83 49.72 o 8 5 1 98.46 16.97 58.58 o 9 5 1 57.89 10.70 86.39 o -8 6 1 61.62 16.19 67.49 o -7 6 1 20.25 -13.47 72.48 o -6 6 1 287.92 204.60 86.63 o -5 6 1 61.84 29.03 36.52 o -4 6 1 770.02 733.11 40.31 o -3 6 1 69.98 48.34 16.49 o -2 6 1 3876.71 4040.06 71.46 o -1 6 1 290.57 269.18 20.27 o 0 6 1 9.08 27.46 13.80 o 1 6 1 269.36 259.77 18.00 o 2 6 1 3875.63 4099.45 71.73 o 3 6 1 77.01 94.87 16.88 o 4 6 1 754.46 793.49 33.38 o 5 6 1 59.24 81.19 43.76 o 6 6 1 301.09 277.81 60.60 o 7 6 1 21.63 8.16 59.34 o 8 6 1 60.35 5.09 62.61 o -8 7 1 27.34 -16.26 127.84 o -7 7 1 235.65 131.00 104.57 o -6 7 1 123.00 85.77 32.81 o -5 7 1 106.45 102.94 29.62 o -4 7 1 297.87 283.17 28.08 o -3 7 1 246.63 266.18 35.96 o -2 7 1 22.67 18.57 21.19 o -1 7 1 320.62 354.62 22.31 o 0 7 1 21.83 73.06 16.60 o 1 7 1 310.35 322.31 21.81 o 2 7 1 23.05 8.97 17.34 o 3 7 1 249.20 256.03 24.97 o 4 7 1 292.60 282.88 23.74 o 5 7 1 98.44 106.53 26.32 o 6 7 1 111.03 189.92 33.11 o 7 7 1 235.20 264.38 96.62 o 8 7 1 28.71 5.88 69.31 o -8 8 1 43.32 31.08 100.86 o -7 8 1 82.18 76.50 68.80 o -6 8 1 298.93 306.46 64.50 o -5 8 1 307.95 329.50 29.55 o -4 8 1 382.18 364.50 32.63 o -3 8 1 13.46 19.07 18.52 o -2 8 1 919.14 934.46 34.95 o -1 8 1 1550.83 1683.36 45.58 o 0 8 1 931.05 1051.16 36.86 o 1 8 1 1563.01 1645.72 44.96 o 2 8 1 925.27 984.00 35.19 o 3 8 1 16.62 46.74 20.53 o 4 8 1 396.73 400.11 33.46 o 5 8 1 305.65 300.78 31.60 o 6 8 1 296.70 363.56 40.36 o 7 8 1 82.76 -30.94 65.50 o 8 8 1 45.89 17.36 111.91 o -7 9 1 61.78 17.84 68.77 o -6 9 1 320.13 362.17 77.95 o -5 9 1 90.66 37.76 32.67 o -4 9 1 220.32 223.75 26.76 o -3 9 1 37.37 9.39 21.03 o -2 9 1 333.47 322.91 27.79 o -1 9 1 424.19 424.73 28.80 o 0 9 1 0.92 -0.05 22.99 o 1 9 1 437.59 471.38 30.51 o 2 9 1 332.30 393.38 46.55 o 3 9 1 37.22 -3.12 24.46 o 4 9 1 224.96 187.27 31.19 o 5 9 1 88.39 53.92 26.33 o 6 9 1 316.88 168.68 65.10 o 7 9 1 60.93 49.55 126.41 o -7 10 1 4.43 -3.41 85.35 o -6 10 1 164.38 148.01 69.08 o -5 10 1 16.76 -14.45 37.93 o -4 10 1 297.33 257.62 34.09 o -3 10 1 289.37 322.65 44.37 o -2 10 1 567.11 677.05 40.08 o -1 10 1 131.24 183.63 29.59 o 0 10 1 121.69 110.84 27.25 o 1 10 1 126.01 155.36 32.17 o 2 10 1 561.83 640.23 35.64 o 3 10 1 283.65 299.88 36.68 o 4 10 1 303.92 295.20 32.17 o 5 10 1 14.64 17.44 32.84 o 6 10 1 162.84 255.77 70.84 o 7 10 1 4.84 72.76 120.42 o -7 11 1 91.31 -28.40 96.87 o -6 11 1 100.21 83.01 92.66 o -5 11 1 75.68 92.04 49.64 o -4 11 1 14.02 -31.80 34.10 o -3 11 1 60.39 29.15 36.12 o -2 11 1 28.54 37.00 31.37 o -1 11 1 95.31 143.42 28.00 o 0 11 1 0.64 -4.60 31.50 o 1 11 1 91.60 61.83 30.35 o 2 11 1 25.74 14.95 28.70 o 3 11 1 58.47 -25.56 28.73 o 4 11 1 14.93 11.29 35.13 o 5 11 1 78.19 112.19 81.73 o 6 11 1 99.71 153.40 77.33 o 7 11 1 91.95 21.29 85.23 o -6 12 1 82.03 -14.41 118.21 o -5 12 1 110.21 96.00 61.84 o -4 12 1 101.73 99.53 48.60 o -3 12 1 154.15 63.81 45.75 o -2 12 1 373.23 384.33 39.09 o -1 12 1 132.65 90.83 36.26 o 0 12 1 132.56 126.49 37.85 o 1 12 1 135.73 121.39 35.66 o 2 12 1 377.72 384.21 43.33 o 3 12 1 160.24 86.78 43.86 o 4 12 1 96.89 119.74 57.92 o 5 12 1 108.02 82.83 58.43 o 6 12 1 84.21 77.46 84.67 o -5 13 1 46.36 -53.81 90.13 o -4 13 1 36.02 88.15 82.61 o -3 13 1 31.26 -1.74 51.04 o -2 13 1 6.86 -42.27 49.79 o -1 13 1 41.45 -7.07 41.81 o 0 13 1 43.64 -13.98 40.90 o 1 13 1 41.37 11.90 42.60 o 2 13 1 5.83 7.31 53.88 o 3 13 1 32.28 54.97 50.57 o 4 13 1 36.31 1.00 78.35 o 5 13 1 47.26 -53.12 81.90 o -4 14 1 66.21 67.07 90.13 o -3 14 1 115.90 206.16 146.23 o -2 14 1 284.92 297.39 72.73 o -1 14 1 56.82 -29.55 59.57 o 0 14 1 38.72 23.03 54.53 o 1 14 1 53.49 197.57 91.25 o 2 14 1 284.60 294.17 133.57 o 3 14 1 115.35 105.26 131.81 o 4 14 1 68.76 17.65 82.56 o -3 15 1 11.57 -41.77 98.17 o -2 15 1 4.15 -77.03 199.11 o -1 15 1 111.77 77.47 105.87 o 0 15 1 108.41 139.23 98.01 o 1 15 1 112.11 135.18 110.95 o 2 15 1 5.04 -43.82 147.64 o 3 15 1 11.85 192.42 176.16 o 0 16 1 95.52 -32.52 128.73 o 0 0 2 2134.92 1008.55 39.71 o 1 0 2 827.96 760.63 21.52 o 2 0 2 15.35 7.20 16.48 o 3 0 2 565.02 513.95 22.46 o 4 0 2 2.71 5.62 13.74 o 5 0 2 1186.70 1243.00 42.55 o 6 0 2 560.78 606.63 33.74 o 7 0 2 449.58 422.95 27.23 o 8 0 2 97.31 112.57 31.64 o 9 0 2 89.58 56.25 55.59 o -9 1 2 5.49 76.68 56.05 o -8 1 2 134.81 104.12 69.65 o -7 1 2 674.40 749.02 106.67 o -6 1 2 478.64 464.35 41.92 o -5 1 2 111.11 91.11 16.50 o -4 1 2 1360.45 1403.62 44.95 o -3 1 2 1269.59 1331.73 46.52 o -2 1 2 1936.97 1862.95 43.25 o -1 1 2 2457.68 2283.71 42.79 o 1 1 2 2438.80 2344.88 42.75 o 2 1 2 1965.79 1812.57 54.16 o 3 1 2 1312.28 1326.16 51.15 o 4 1 2 1369.13 1343.07 55.56 o 5 1 2 110.67 146.48 28.21 o 6 1 2 475.25 476.64 34.71 o 7 1 2 659.42 683.27 32.71 o 8 1 2 126.56 164.64 29.53 o 9 1 2 5.70 -50.84 59.86 o -9 2 2 21.44 -79.61 66.64 o -8 2 2 52.62 -4.78 61.72 o -7 2 2 330.13 238.01 43.11 o -6 2 2 151.56 170.79 37.16 o -5 2 2 117.04 53.32 65.47 o -4 2 2 1331.21 1336.83 93.20 o -3 2 2 3092.17 3222.93 71.46 o -2 2 2 2327.02 2280.25 52.49 o -1 2 2 20921.01 19688.28 284.59 o 0 2 2 491.70 463.62 20.34 o 1 2 2 20878.94 19780.40 238.36 o 2 2 2 2353.95 2305.26 48.99 o 3 2 2 3088.83 3008.93 72.68 o 4 2 2 1324.65 1368.11 49.23 o 5 2 2 118.79 133.72 22.77 o 6 2 2 148.51 151.48 24.36 o 7 2 2 316.97 307.77 30.33 o 8 2 2 53.52 37.28 28.74 o 9 2 2 22.62 19.82 35.88 o -9 3 2 141.70 142.30 73.44 o -8 3 2 142.76 177.01 56.98 o -7 3 2 684.28 760.24 62.12 o -6 3 2 7.48 -49.18 32.78 o -5 3 2 201.20 185.66 64.16 o -4 3 2 156.94 172.66 39.00 o -3 3 2 1333.23 1443.41 45.01 o -2 3 2 190.45 181.53 13.96 o -1 3 2 2273.45 2150.09 35.83 o 0 3 2 9403.11 9334.75 117.29 o 1 3 2 2274.99 2194.96 38.62 o 2 3 2 185.28 181.58 14.06 o 3 3 2 1346.51 1428.30 41.67 o 4 3 2 151.68 121.71 20.50 o 5 3 2 202.15 118.70 27.80 o 6 3 2 7.90 18.80 23.62 o 7 3 2 689.67 718.54 52.21 o 8 3 2 145.57 158.73 29.91 o 9 3 2 139.52 210.55 65.23 o -9 4 2 45.41 106.83 90.38 o -8 4 2 55.70 194.76 69.95 o -7 4 2 213.42 168.44 77.80 o -6 4 2 179.31 162.36 49.27 o -5 4 2 195.92 186.97 35.59 o -4 4 2 465.63 481.70 40.39 o -3 4 2 2492.38 2414.44 54.62 o -2 4 2 523.87 531.65 23.95 o -1 4 2 3006.04 2881.22 47.21 o 0 4 2 4851.30 4525.32 64.12 o 1 4 2 3060.69 3030.64 51.36 o 2 4 2 530.49 507.97 19.89 o 3 4 2 2485.30 2401.09 54.28 o 4 4 2 481.34 473.36 29.04 o 5 4 2 188.80 179.58 57.87 o 6 4 2 169.06 217.38 30.07 o 7 4 2 223.44 193.65 32.72 o 8 4 2 55.69 23.76 53.30 o 9 4 2 43.60 27.05 67.28 o -9 5 2 57.03 84.54 83.74 o -8 5 2 75.79 172.08 72.37 o -7 5 2 218.67 320.96 94.69 o -6 5 2 27.83 41.26 38.63 o -5 5 2 483.58 489.39 38.49 o -4 5 2 147.20 136.24 32.57 o -3 5 2 962.66 1011.41 35.72 o -2 5 2 827.24 739.37 24.45 o -1 5 2 65.23 62.05 13.98 o 0 5 2 1021.92 1139.39 30.27 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