#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2201324.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_2201324_Fobs loop_ _publ_author_name 'Mruthyunjayaswamy, B. H. M.' 'Ijare, Omkar B.' 'Jadegoud, Y.' 'Ray Chaudhuri, A.' 'Guru Row, T. N.' _publ_section_title ; Ethyl N-(5-bromo-3-phenylindol-2-yl)carbamate ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o738 _journal_page_last o739 _journal_volume 58 _journal_year 2002 _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 106.267 _cell_angle_gamma 90.000 _cell_length_a 13.6025 _cell_length_b 10.1781 _cell_length_c 23.5645 _exptl_crystal_F_000 1456.00 _reflns_d_resolution_high 0.7715 _[local]_cod_data_source_file cf6180Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' gb1_m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 314.45 _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 4665.51 4903.54 68.74 o 4 0 0 1494.35 1585.40 33.90 o 6 0 0 29356.46 29739.81 518.02 o 8 0 0 32.13 36.51 19.38 o 10 0 0 132.40 116.10 26.41 o 12 0 0 954.81 943.11 46.73 o 14 0 0 232.94 262.57 47.27 o 16 0 0 174.02 213.65 70.44 o 1 1 0 6714.28 7141.07 250.82 o 2 1 0 12187.32 12899.75 162.38 o 3 1 0 28802.43 29847.46 371.36 o 4 1 0 4167.05 3970.16 51.36 o 5 1 0 2909.59 2825.10 41.18 o 6 1 0 109.48 113.66 13.06 o 7 1 0 4459.37 4383.01 47.00 o 8 1 0 29.24 36.26 14.61 o 9 1 0 3139.23 3028.63 39.40 o 10 1 0 513.41 550.97 24.99 o 11 1 0 115.65 92.68 21.29 o 12 1 0 27.17 19.23 23.66 o 13 1 0 476.46 497.34 32.39 o 14 1 0 297.74 349.76 34.41 o 15 1 0 16.94 27.02 31.55 o 16 1 0 22.94 52.70 68.86 o 0 2 0 20817.63 23392.41 254.89 o 1 2 0 56034.90 58936.20 665.51 o 2 2 0 39029.66 40103.94 496.88 o 3 2 0 7259.61 7164.58 453.82 o 4 2 0 2921.24 2796.03 35.45 o 5 2 0 10829.77 11385.22 121.17 o 6 2 0 2606.17 2708.26 34.57 o 7 2 0 1241.63 1048.90 24.26 o 8 2 0 3652.99 3767.29 55.81 o 9 2 0 766.81 790.07 25.81 o 10 2 0 1834.01 1768.70 36.78 o 11 2 0 92.33 57.09 21.89 o 12 2 0 16.74 2.63 23.07 o 13 2 0 30.83 39.87 26.14 o 14 2 0 37.47 66.95 31.14 o 15 2 0 106.89 115.22 34.22 o 16 2 0 0.44 20.31 57.23 o 1 3 0 37664.86 39494.77 982.92 o 2 3 0 2772.06 3088.51 25.52 o 3 3 0 3550.74 3346.28 31.49 o 4 3 0 216.37 247.20 12.90 o 5 3 0 10315.25 10701.77 73.28 o 6 3 0 3.00 9.10 13.23 o 7 3 0 1805.46 1695.53 29.76 o 8 3 0 289.05 310.51 19.94 o 9 3 0 343.63 327.47 21.58 o 10 3 0 2.44 -3.86 19.62 o 11 3 0 2492.93 2471.94 48.12 o 12 3 0 322.85 271.15 28.10 o 13 3 0 0.09 -8.91 24.93 o 14 3 0 109.79 120.59 29.29 o 15 3 0 63.47 72.56 33.81 o 16 3 0 13.98 -26.46 90.05 o 0 4 0 727.71 829.12 28.34 o 1 4 0 26.40 43.68 10.60 o 2 4 0 7415.81 7461.06 84.74 o 3 4 0 2310.45 2473.49 27.25 o 4 4 0 609.32 561.54 17.66 o 5 4 0 230.51 148.24 15.42 o 6 4 0 1301.52 1237.11 26.76 o 7 4 0 1074.73 1039.90 36.07 o 8 4 0 1260.04 1244.11 30.22 o 9 4 0 169.68 189.72 20.81 o 10 4 0 682.24 705.90 30.80 o 11 4 0 33.26 34.68 23.09 o 12 4 0 17.84 18.29 25.03 o 13 4 0 41.88 30.99 27.30 o 14 4 0 56.53 77.70 29.90 o 15 4 0 208.48 239.52 37.24 o 1 5 0 541.76 558.88 16.93 o 2 5 0 4850.27 4661.34 70.91 o 3 5 0 2968.75 2937.49 64.47 o 4 5 0 6856.44 6895.75 58.61 o 5 5 0 1.95 7.70 14.04 o 6 5 0 1032.12 1056.33 26.14 o 7 5 0 67.23 58.10 17.51 o 8 5 0 572.77 501.76 24.49 o 9 5 0 0.62 10.35 12.24 o 10 5 0 1334.15 1315.62 38.53 o 11 5 0 278.39 265.50 26.92 o 12 5 0 622.42 715.85 39.08 o 13 5 0 88.25 91.55 32.06 o 14 5 0 49.58 57.85 36.40 o 15 5 0 13.46 34.46 60.03 o 0 6 0 18.50 42.42 25.35 o 1 6 0 2877.15 2797.61 40.18 o 2 6 0 55.56 27.99 15.15 o 3 6 0 82.79 53.25 15.27 o 4 6 0 1612.12 1491.40 30.60 o 5 6 0 63.52 67.39 18.07 o 6 6 0 914.74 840.00 28.67 o 7 6 0 301.68 347.41 26.14 o 8 6 0 2707.72 2783.32 51.59 o 9 6 0 474.32 464.62 33.24 o 10 6 0 26.04 8.03 27.62 o 11 6 0 72.98 55.91 30.51 o 12 6 0 52.88 56.96 32.44 o 13 6 0 5.44 -2.04 32.37 o 14 6 0 161.73 112.06 52.89 o 1 7 0 4346.28 4506.13 67.87 o 2 7 0 621.52 622.28 30.27 o 3 7 0 337.30 306.15 26.92 o 4 7 0 665.66 416.54 83.45 o 5 7 0 3077.48 3063.95 55.50 o 6 7 0 1.33 -8.24 23.97 o 7 7 0 49.56 46.38 25.99 o 8 7 0 236.74 243.72 34.74 o 9 7 0 8.00 7.62 31.76 o 10 7 0 33.23 38.85 32.13 o 11 7 0 648.59 689.85 45.90 o 12 7 0 2.41 12.35 35.69 o 13 7 0 43.09 97.34 40.34 o 14 7 0 3.24 -79.18 105.02 o 0 8 0 372.75 486.00 49.40 o 1 8 0 2384.29 2264.74 55.37 o 2 8 0 2326.04 2237.92 55.75 o 3 8 0 157.78 108.45 25.57 o 4 8 0 89.95 81.81 26.17 o 5 8 0 3432.88 3312.37 74.59 o 6 8 0 97.94 112.11 28.48 o 7 8 0 677.64 669.80 42.15 o 8 8 0 161.89 190.69 35.50 o 9 8 0 323.42 290.15 37.74 o 10 8 0 45.94 52.68 34.72 o 11 8 0 100.71 53.78 40.69 o 12 8 0 200.52 164.29 41.70 o 13 8 0 64.36 -28.72 109.13 o 1 9 0 176.71 146.88 32.97 o 2 9 0 776.53 806.90 43.37 o 3 9 0 782.71 843.12 44.20 o 4 9 0 563.82 531.80 39.44 o 5 9 0 55.42 72.06 31.32 o 6 9 0 14.74 16.12 35.14 o 7 9 0 8.59 23.81 36.44 o 8 9 0 12.79 20.03 36.68 o 9 9 0 123.85 176.30 37.96 o 10 9 0 119.44 103.62 39.59 o 11 9 0 130.98 146.63 55.06 o 12 9 0 9.35 -6.62 75.11 o 0 10 0 3165.44 2977.60 101.05 o 1 10 0 161.05 163.34 35.51 o 2 10 0 111.53 119.25 35.77 o 3 10 0 18.49 -6.53 34.23 o 4 10 0 19.71 22.94 33.88 o 5 10 0 116.03 132.85 42.28 o 6 10 0 473.84 492.07 48.19 o 7 10 0 19.15 11.86 39.62 o 8 10 0 29.97 2.40 39.67 o 9 10 0 3.23 25.28 44.76 o 10 10 0 24.75 13.95 109.33 o 1 11 0 11.43 21.94 36.35 o 2 11 0 396.61 444.59 46.22 o 3 11 0 9.90 26.17 37.42 o 4 11 0 520.65 584.74 53.13 o 5 11 0 11.31 -9.94 42.97 o 6 11 0 1.34 -3.38 41.27 o 7 11 0 64.72 85.00 44.60 o 8 11 0 70.77 -31.38 106.87 o 9 11 0 0.64 12.10 109.33 o 0 12 0 191.27 270.68 63.86 o 1 12 0 65.97 49.63 41.62 o 2 12 0 52.64 29.85 40.06 o 3 12 0 2.13 6.81 44.30 o 4 12 0 76.85 103.10 48.58 o 5 12 0 0.32 15.28 78.18 o 6 12 0 6.25 45.95 116.92 o 1 13 0 32.14 -9.59 75.66 o -15 0 1 873.14 834.27 62.14 o -13 0 1 323.77 280.71 36.67 o -11 0 1 104.72 96.40 28.77 o -9 0 1 9344.70 9285.93 149.58 o -7 0 1 1598.64 1700.68 47.14 o -5 0 1 56.53 66.80 14.85 o -3 0 1 18579.86 19699.71 221.68 o -1 0 1 1795.53 1937.93 25.77 o 1 0 1 5568.67 5833.92 46.53 o 3 0 1 29527.72 30534.66 548.07 o 5 0 1 1063.93 1124.29 27.21 o 7 0 1 27317.45 27838.97 484.12 o 9 0 1 3955.20 3729.63 81.29 o 11 0 1 279.61 338.26 34.65 o 13 0 1 1635.97 1854.06 73.55 o 15 0 1 33.83 -18.05 62.01 o -16 1 1 33.62 5.63 38.27 o -15 1 1 20.23 45.80 32.54 o -14 1 1 10.29 1.86 27.43 o -13 1 1 382.95 443.75 31.28 o -12 1 1 309.24 298.65 25.36 o -11 1 1 2434.33 2310.17 41.99 o -10 1 1 74.34 80.41 18.17 o -9 1 1 430.74 393.00 21.49 o -8 1 1 1063.05 998.84 24.70 o -7 1 1 484.65 407.40 17.27 o -6 1 1 12016.13 12310.91 127.67 o -5 1 1 2747.28 2790.47 51.99 o -4 1 1 4711.37 4646.51 55.79 o -3 1 1 5220.95 5523.79 69.05 o -2 1 1 31921.64 33774.46 357.21 o -1 1 1 987.68 1005.33 35.52 o 0 1 1 422.79 475.55 12.71 o 1 1 1 567.39 528.60 38.91 o 2 1 1 4302.12 4517.62 34.10 o 3 1 1 9573.29 9901.73 114.91 o 4 1 1 22268.57 23245.88 195.25 o 5 1 1 86.28 92.64 11.12 o 6 1 1 11828.36 12363.72 119.38 o 7 1 1 1716.48 1671.25 28.31 o 8 1 1 289.69 229.07 17.80 o 9 1 1 757.15 669.51 24.09 o 10 1 1 1818.58 1819.66 36.61 o 11 1 1 4.65 10.04 19.47 o 12 1 1 1222.02 1154.25 37.88 o 13 1 1 13.16 24.68 27.64 o 14 1 1 196.09 223.09 33.23 o 15 1 1 255.00 233.34 35.62 o 16 1 1 109.56 198.77 107.28 o -16 2 1 138.94 174.38 61.82 o -15 2 1 45.64 46.10 31.96 o -14 2 1 183.40 152.93 29.21 o -13 2 1 1025.66 960.44 38.60 o -12 2 1 854.73 861.79 32.70 o -11 2 1 11.32 25.77 20.73 o -10 2 1 3674.70 3704.94 48.81 o -9 2 1 30.94 39.00 17.07 o -8 2 1 1491.51 1403.55 28.79 o -7 2 1 100.64 64.82 13.88 o -6 2 1 7412.63 7666.90 73.06 o -5 2 1 72.25 69.29 10.69 o -4 2 1 7442.44 7724.31 102.48 o -3 2 1 6703.18 7099.00 84.21 o -2 2 1 142.04 146.45 8.48 o -1 2 1 15769.73 17331.84 79.49 o 0 2 1 95.38 89.02 7.50 o 1 2 1 6320.03 6596.90 61.55 o 2 2 1 6770.01 7091.19 52.36 o 3 2 1 31785.84 32848.02 227.92 o 4 2 1 12519.21 13280.57 134.16 o 5 2 1 9148.15 8846.23 68.86 o 6 2 1 11214.26 11264.51 96.02 o 7 2 1 3182.14 3285.14 38.10 o 8 2 1 174.95 194.69 17.42 o 9 2 1 22.63 25.44 16.99 o 10 2 1 57.96 38.75 18.61 o 11 2 1 320.17 312.32 24.08 o 12 2 1 567.95 559.33 31.73 o 13 2 1 108.88 104.53 26.99 o 14 2 1 61.40 107.41 31.07 o 15 2 1 81.36 134.92 33.72 o 16 2 1 3.54 58.67 95.38 o -16 3 1 158.30 166.39 61.24 o -15 3 1 1.69 2.78 30.84 o -14 3 1 24.54 -0.16 28.11 o -13 3 1 157.42 176.04 28.74 o -12 3 1 2527.82 2530.75 51.24 o -11 3 1 924.04 860.04 31.44 o -10 3 1 42.22 29.67 19.15 o -9 3 1 7.51 7.64 17.39 o -8 3 1 370.36 355.35 20.36 o -7 3 1 16.42 5.36 14.11 o -6 3 1 136.94 115.37 13.94 o -5 3 1 4906.54 4446.66 322.12 o -4 3 1 6959.41 7090.26 62.61 o -3 3 1 5856.32 5804.15 73.66 o -2 3 1 23.89 26.19 8.22 o -1 3 1 25090.39 27598.96 251.90 o 0 3 1 11821.22 12303.08 155.36 o 1 3 1 9444.66 10785.83 94.24 o 2 3 1 3866.14 3951.68 31.40 o 3 3 1 35.09 39.38 9.13 o 4 3 1 32.72 27.89 9.73 o 5 3 1 171.87 195.61 14.05 o 6 3 1 1129.72 1230.72 23.58 o 7 3 1 543.07 489.40 20.06 o 8 3 1 4435.05 4146.56 46.96 o 9 3 1 144.70 150.14 19.67 o 10 3 1 7.35 10.24 20.97 o 11 3 1 446.87 488.01 29.40 o 12 3 1 17.61 10.19 24.81 o 13 3 1 39.56 24.08 25.70 o 14 3 1 386.12 360.87 34.40 o 15 3 1 7.48 -5.00 33.29 o -16 4 1 23.83 -30.77 107.08 o -15 4 1 131.42 165.93 33.03 o -14 4 1 531.83 626.10 40.34 o -13 4 1 334.43 356.21 31.80 o -12 4 1 157.62 192.42 28.15 o -11 4 1 248.92 261.38 26.99 o -10 4 1 206.57 196.76 22.66 o -9 4 1 445.19 444.81 24.40 o -8 4 1 3333.73 3108.00 42.47 o -7 4 1 3042.55 2784.45 180.89 o -6 4 1 233.02 201.04 15.14 o -5 4 1 305.40 297.02 16.36 o -4 4 1 1949.02 1861.76 26.37 o -3 4 1 84.17 76.45 11.45 o -2 4 1 13132.35 13471.90 176.51 o -1 4 1 2406.08 2256.60 58.43 o 0 4 1 8879.10 9946.71 59.82 o 1 4 1 696.24 734.63 16.77 o 2 4 1 3583.78 3607.94 86.76 o 3 4 1 38.06 83.33 11.78 o 4 4 1 2008.48 2199.77 28.61 o 5 4 1 9116.49 9578.09 99.39 o 6 4 1 740.81 598.16 30.19 o 7 4 1 1031.84 1051.76 26.41 o 8 4 1 5.11 3.77 15.95 o 9 4 1 9.80 15.11 20.88 o 10 4 1 1174.28 1068.30 34.71 o 11 4 1 605.23 629.21 32.06 o 12 4 1 442.35 464.38 31.25 o 13 4 1 18.73 26.60 28.67 o 14 4 1 2.80 5.19 26.03 o 15 4 1 62.91 54.00 74.19 o -15 5 1 204.94 341.12 66.97 o -14 5 1 33.15 38.42 35.30 o -13 5 1 0.40 -7.89 32.42 o -12 5 1 52.28 48.58 27.77 o -11 5 1 432.78 537.90 34.69 o -10 5 1 8.14 6.81 12.04 o -9 5 1 8.57 18.54 14.87 o -8 5 1 86.55 84.36 19.18 o -7 5 1 383.45 395.98 22.18 o -6 5 1 7.77 -2.22 15.84 o -5 5 1 3589.07 3444.75 44.43 o -4 5 1 1454.50 1533.95 25.90 o -3 5 1 355.94 340.92 15.07 o -2 5 1 19.26 10.53 10.73 o -1 5 1 1108.88 978.97 19.89 o 0 5 1 468.14 515.22 20.70 o 1 5 1 731.25 774.39 19.15 o 2 5 1 3148.19 3364.65 62.28 o 3 5 1 6768.33 7061.24 58.35 o 4 5 1 94.53 73.96 13.95 o 5 5 1 1661.33 1650.05 29.14 o 6 5 1 10.02 14.09 15.70 o 7 5 1 2148.43 2111.77 51.93 o 8 5 1 403.62 306.10 30.66 o 9 5 1 1275.32 1230.97 35.76 o 10 5 1 33.64 12.23 22.41 o 11 5 1 11.65 0.08 25.12 o 12 5 1 34.25 55.65 27.53 o 13 5 1 70.91 53.45 32.16 o 14 5 1 2.93 -18.01 37.08 o -14 6 1 49.38 48.04 36.76 o -13 6 1 259.51 246.22 38.95 o -12 6 1 6.41 12.24 33.39 o -11 6 1 555.82 576.69 38.93 o -10 6 1 161.51 164.51 29.46 o -9 6 1 38.19 39.62 25.93 o -8 6 1 524.69 535.95 30.62 o -7 6 1 710.10 669.74 30.23 o -6 6 1 196.60 151.35 21.79 o -5 6 1 50.37 67.78 18.56 o -4 6 1 1507.13 1452.75 30.12 o -3 6 1 86.99 79.69 12.07 o -2 6 1 30.05 26.52 14.53 o -1 6 1 5413.71 5726.09 54.69 o 0 6 1 0.05 -0.35 16.00 o 1 6 1 5149.30 5383.50 58.64 o 2 6 1 9.41 2.43 14.98 o 3 6 1 244.27 233.90 18.32 o 4 6 1 5.41 1.90 15.97 o 5 6 1 4214.47 4178.75 49.46 o 6 6 1 126.98 122.29 20.49 o 7 6 1 203.35 194.47 23.17 o 8 6 1 787.90 788.56 36.82 o 9 6 1 6.50 11.54 22.59 o 10 6 1 12.13 17.96 26.42 o 11 6 1 953.33 913.50 44.29 o 12 6 1 0.45 41.28 32.88 o 13 6 1 48.59 18.44 35.41 o 14 6 1 11.93 10.14 56.84 o -14 7 1 128.99 137.85 114.46 o -13 7 1 42.39 18.91 41.87 o -12 7 1 196.80 208.47 39.58 o -11 7 1 23.76 29.35 34.67 o -10 7 1 145.79 161.62 33.85 o -9 7 1 233.34 253.35 34.83 o -8 7 1 4.53 4.13 25.83 o -7 7 1 131.30 132.01 27.78 o -6 7 1 341.44 308.74 29.10 o -5 7 1 216.46 197.73 25.54 o -4 7 1 1949.85 1867.51 57.00 o -3 7 1 816.29 757.07 32.54 o -2 7 1 1.25 3.57 22.06 o -1 7 1 3.26 14.19 21.40 o 0 7 1 2254.27 2263.30 40.61 o 1 7 1 1184.61 1137.82 32.10 o 2 7 1 4821.25 4825.52 88.30 o 3 7 1 2943.68 3061.31 52.62 o 4 7 1 212.90 189.78 24.92 o 5 7 1 7.79 23.70 23.88 o 6 7 1 19.42 13.80 24.13 o 7 7 1 862.18 836.33 41.54 o 8 7 1 1792.88 1834.34 55.94 o 9 7 1 99.51 116.68 33.11 o 10 7 1 67.17 71.46 33.46 o 11 7 1 275.72 272.77 37.90 o 12 7 1 150.50 186.23 44.19 o 13 7 1 50.79 56.49 51.89 o -13 8 1 78.68 14.56 110.97 o -12 8 1 36.04 47.92 39.06 o -11 8 1 106.31 100.89 36.34 o -10 8 1 318.42 351.91 40.92 o -9 8 1 29.47 29.63 43.21 o -8 8 1 88.27 120.23 32.51 o -7 8 1 21.99 44.00 27.87 o -6 8 1 668.71 646.02 36.50 o -5 8 1 336.48 343.14 31.57 o -4 8 1 302.40 305.59 29.39 o -3 8 1 30.99 50.86 24.91 o -2 8 1 676.74 631.17 37.60 o -1 8 1 109.27 121.92 30.10 o 0 8 1 328.28 329.02 32.32 o 1 8 1 142.89 177.02 29.05 o 2 8 1 787.56 704.70 38.62 o 3 8 1 151.17 189.73 31.55 o 4 8 1 1815.83 1876.65 48.51 o 5 8 1 153.73 142.78 29.84 o 6 8 1 142.99 163.81 32.65 o 7 8 1 739.14 755.05 42.56 o 8 8 1 2.39 -5.79 32.31 o 9 8 1 418.75 429.02 40.52 o 10 8 1 35.18 26.91 40.08 o 11 8 1 4.08 3.86 41.82 o 12 8 1 65.33 52.22 45.48 o -12 9 1 272.07 394.87 123.90 o -11 9 1 228.05 215.55 42.42 o -10 9 1 346.28 383.50 44.10 o -9 9 1 0.17 15.39 35.62 o -8 9 1 127.73 128.80 36.20 o -7 9 1 4.49 28.91 36.63 o -6 9 1 518.70 538.63 41.09 o -5 9 1 329.74 319.11 35.13 o -4 9 1 3.12 23.30 30.25 o -3 9 1 95.74 103.72 32.02 o -2 9 1 46.20 73.68 31.63 o -1 9 1 278.40 277.15 33.91 o 0 9 1 1262.99 1284.09 48.95 o 1 9 1 298.45 303.52 34.16 o 2 9 1 133.87 146.24 32.69 o 3 9 1 292.28 250.55 35.70 o 4 9 1 1273.54 1317.36 47.16 o 5 9 1 19.74 11.27 32.25 o 6 9 1 160.32 184.43 40.94 o 7 9 1 1.75 3.94 38.27 o 8 9 1 16.19 8.63 38.94 o 9 9 1 1.23 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