#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230143.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_2230143_Fobs loop_ _publ_author_name 'Oh, In-Hwan' 'Kim, Dahye' 'Huh, Young-Duk' 'Park, Younbong' 'Park, J. M. Sungil' 'Park, Seong-Hun' _publ_section_title ; Bis(2-phenylethylammonium) tetrachloridocobaltate(II) ; _journal_coeditor_code SI2347 _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m522 _journal_page_last m523 _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 91.769 _cell_angle_gamma 90.000 _cell_length_a 7.4623 _cell_length_b 24.6638 _cell_length_c 11.1997 _exptl_crystal_F_000 916.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file si2347Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 100402 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 238.05 _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 1 0 0 50.96 61.88 12.62 o 2 0 0 56665.66 56521.77 1253.41 o 3 0 0 191.29 171.13 35.20 o 4 0 0 22498.91 22680.80 1129.40 o 5 0 0 442.21 478.72 58.19 o 6 0 0 839.39 744.38 74.34 o 7 0 0 131.61 143.24 51.82 o 8 0 0 835.54 1009.83 100.25 o 1 1 0 83.50 98.31 9.72 o 2 1 0 19084.95 19842.80 533.62 o 3 1 0 232.05 181.15 34.72 o 4 1 0 101.47 161.34 56.22 o 5 1 0 142.08 157.25 31.41 o 6 1 0 21.47 23.33 27.13 o 7 1 0 0.04 33.36 35.20 o 8 1 0 75.16 48.87 32.78 o 1 2 0 203.25 248.87 19.32 o 2 2 0 1237.91 1102.62 56.82 o 3 2 0 217.12 287.02 37.16 o 4 2 0 15812.06 14935.75 600.07 o 5 2 0 181.61 51.33 47.91 o 6 2 0 29.55 22.49 30.31 o 7 2 0 26.58 35.20 33.73 o 8 2 0 219.66 215.11 63.55 o 1 3 0 1725.34 1780.65 122.01 o 2 3 0 4311.95 4649.39 211.63 o 3 3 0 504.38 438.73 48.91 o 4 3 0 934.12 929.04 67.51 o 5 3 0 395.64 375.04 54.76 o 6 3 0 6.13 11.24 34.22 o 7 3 0 8.97 41.06 29.33 o 8 3 0 7.97 53.28 39.60 o 0 4 0 26455.29 26394.71 648.30 o 1 4 0 491.76 540.08 23.69 o 2 4 0 627.90 521.58 45.50 o 3 4 0 0.19 27.37 23.95 o 4 4 0 2706.26 2855.91 97.01 o 5 4 0 74.47 53.29 45.95 o 6 4 0 465.22 333.96 72.37 o 7 4 0 34.85 -3.91 27.38 o 8 4 0 197.18 212.17 69.42 o 1 5 0 7670.11 7735.99 260.87 o 2 5 0 742.42 748.69 47.47 o 3 5 0 1331.86 1457.76 67.55 o 4 5 0 607.25 482.72 51.84 o 5 5 0 913.83 942.57 76.79 o 6 5 0 31.92 23.95 28.35 o 7 5 0 61.86 69.42 40.57 o 8 5 0 160.07 122.22 66.00 o 0 6 0 5274.38 5219.77 215.27 o 1 6 0 20.45 7.71 18.20 o 2 6 0 153.47 127.61 31.78 o 3 6 0 23.16 23.46 31.29 o 4 6 0 119.65 54.75 37.64 o 5 6 0 177.74 168.18 54.27 o 6 6 0 79.09 74.79 44.97 o 7 6 0 16.18 78.70 43.02 o 8 6 0 21.95 52.31 43.02 o 1 7 0 7342.35 7173.69 467.45 o 2 7 0 483.99 439.23 44.51 o 3 7 0 4258.51 4349.14 191.42 o 4 7 0 1150.05 1322.50 75.35 o 5 7 0 894.83 957.21 70.43 o 6 7 0 0.71 -24.44 26.40 o 7 7 0 164.76 42.04 50.35 o 8 7 0 48.25 8.31 43.02 o 0 8 0 17991.75 17151.96 759.99 o 1 8 0 87.03 28.62 24.17 o 2 8 0 63.49 46.44 30.31 o 3 8 0 59.00 38.62 29.33 o 4 8 0 474.81 400.50 54.77 o 5 8 0 4.10 48.39 29.82 o 6 8 0 735.52 702.74 73.84 o 7 8 0 1.33 -4.40 30.31 o 8 8 0 28.63 22.00 24.44 o 1 9 0 7618.44 6974.64 207.32 o 2 9 0 212.40 256.69 41.07 o 3 9 0 5914.20 5919.66 253.04 o 4 9 0 57.16 -29.33 37.64 o 5 9 0 1241.68 1238.21 90.02 o 6 9 0 68.02 50.84 34.22 o 7 9 0 300.86 369.61 75.78 o 8 9 0 30.32 14.18 29.82 o 0 10 0 16781.66 17338.25 576.43 o 1 10 0 535.19 561.16 37.17 o 2 10 0 710.76 713.21 51.36 o 3 10 0 505.93 586.85 56.73 o 4 10 0 2518.30 2596.91 152.30 o 5 10 0 21.63 22.00 32.26 o 6 10 0 124.84 179.90 63.06 o 7 10 0 7.34 56.70 37.64 o 8 10 0 12.01 41.06 45.95 o 1 11 0 15005.28 15002.54 393.41 o 2 11 0 3.38 0.00 28.35 o 3 11 0 4215.43 3913.85 161.36 o 4 11 0 52.22 -17.11 29.82 o 5 11 0 387.02 443.96 67.47 o 6 11 0 2.11 -25.42 25.42 o 7 11 0 337.74 408.73 82.63 o 8 11 0 1.08 21.51 28.84 o 0 12 0 4073.83 4141.47 217.40 o 1 12 0 646.20 637.75 38.16 o 2 12 0 83.85 64.53 33.73 o 3 12 0 241.42 265.97 48.89 o 4 12 0 865.23 710.68 67.99 o 5 12 0 77.06 58.17 43.51 o 6 12 0 187.68 332.93 59.15 o 7 12 0 8.92 6.35 34.22 o 8 12 0 92.05 66.00 44.97 o 1 13 0 765.41 739.29 42.00 o 2 13 0 130.21 171.60 43.02 o 3 13 0 1529.50 1626.67 86.13 o 4 13 0 13.11 24.44 24.44 o 5 13 0 243.33 260.58 62.09 o 6 13 0 188.34 135.42 62.09 o 7 13 0 156.13 86.53 63.06 o 0 14 0 8.77 -3.91 21.02 o 1 14 0 177.21 108.20 29.69 o 2 14 0 597.55 533.56 59.18 o 3 14 0 8.74 -28.84 28.84 o 4 14 0 181.19 87.51 41.56 o 5 14 0 88.85 72.35 44.49 o 6 14 0 8.55 -11.73 27.37 o 7 14 0 0.07 -19.55 24.44 o 1 15 0 150.68 201.29 56.47 o 2 15 0 0.26 11.73 28.35 o 3 15 0 351.03 511.44 61.61 o 4 15 0 3.90 35.68 25.91 o 5 15 0 201.48 211.20 59.64 o 6 15 0 4.10 11.24 32.26 o 7 15 0 134.08 120.75 66.49 o 0 16 0 2135.72 2131.71 96.45 o 1 16 0 69.66 23.66 64.53 o 2 16 0 270.42 297.27 51.83 o 3 16 0 51.46 30.31 40.09 o 4 16 0 150.08 205.82 58.67 o 5 16 0 17.69 53.77 34.71 o 6 16 0 7.91 17.60 34.71 o 7 16 0 5.47 43.02 35.68 o 1 17 0 82.63 59.14 30.94 o 2 17 0 1.16 -0.49 34.22 o 3 17 0 41.13 85.55 37.15 o 4 17 0 23.84 16.62 31.29 o 5 17 0 1.12 -9.78 18.09 o 6 17 0 17.39 33.24 36.17 o 7 17 0 0.31 18.09 34.22 o 0 18 0 20.98 31.29 35.20 o 1 18 0 100.88 29.43 49.86 o 2 18 0 451.08 372.11 65.52 o 3 18 0 27.13 -7.82 31.29 o 4 18 0 15.72 30.31 28.84 o 5 18 0 28.94 -7.33 30.31 o 6 18 0 393.84 423.41 78.72 o 1 19 0 16.49 0.70 17.85 o 2 19 0 4.13 2.93 23.95 o 4 19 0 123.72 74.80 54.26 o 5 19 0 286.76 394.54 72.36 o 6 19 0 13.45 -35.69 35.69 o 0 20 0 110.64 73.82 47.91 o 1 20 0 2.29 17.28 22.09 o 2 20 0 1826.87 1976.94 110.10 o 3 20 0 9.63 32.26 30.31 o 4 20 0 109.97 49.86 39.60 o 5 20 0 2.08 -26.40 26.40 o 6 20 0 108.75 72.84 57.20 o 1 21 0 142.02 93.69 35.71 o 2 21 0 170.78 93.38 59.64 o 3 21 0 11.65 -28.84 28.84 o 4 21 0 23.90 18.09 34.22 o 5 21 0 6.25 20.04 31.77 o 6 21 0 5.29 -18.09 33.24 o 0 22 0 1356.34 1317.41 101.26 o 1 22 0 14.51 16.82 25.59 o 2 22 0 1410.21 1593.80 108.11 o 3 22 0 8.45 -3.91 26.40 o 4 22 0 87.84 74.31 41.55 o 5 22 0 0.09 8.80 20.53 o 1 23 0 646.88 545.26 55.66 o 2 23 0 19.63 17.11 34.22 o 3 23 0 177.34 156.44 68.93 o 4 23 0 9.66 -27.86 33.24 o 5 23 0 79.31 0.00 36.17 o 0 24 0 544.08 804.35 84.10 o 1 24 0 5.79 -21.25 21.25 o 2 24 0 826.68 731.59 84.60 o 3 24 0 37.20 21.02 34.71 o 4 24 0 203.97 153.02 62.09 o 5 24 0 10.15 -5.38 25.42 o 1 25 0 80.78 34.30 25.77 o 2 25 0 1.22 -27.86 27.86 o 3 25 0 9.73 -31.77 31.77 o 4 25 0 2.54 -6.35 21.51 o 0 26 0 489.66 454.23 76.76 o 1 26 0 3.44 -18.87 18.87 o 2 26 0 256.57 157.42 70.89 o 3 26 0 10.26 -12.71 33.24 o 4 26 0 110.43 136.88 60.62 o 1 27 0 3.89 6.84 24.44 o 2 27 0 6.89 24.44 31.77 o 3 27 0 1.33 5.38 31.29 o 0 28 0 129.73 169.15 58.66 o 1 28 0 0.13 41.24 47.17 o 2 28 0 48.49 34.22 40.09 o 1 29 0 63.46 12.88 27.49 o -8 1 1 133.50 120.26 41.10 o -7 1 1 338.58 512.74 76.27 o -6 1 1 390.96 402.93 48.00 o -5 1 1 2635.15 2615.78 95.65 o -4 1 1 531.20 545.34 38.38 o -3 1 1 8101.64 7446.87 264.91 o -2 1 1 8728.86 8378.04 223.15 o -1 1 1 10170.43 11146.61 212.86 o 0 1 1 414.92 444.53 15.91 o 1 1 1 7698.68 8062.94 187.30 o 2 1 1 9763.88 10131.29 340.34 o 3 1 1 2700.46 2658.78 91.83 o 4 1 1 301.26 296.15 68.70 o 5 1 1 948.83 930.17 107.13 o 6 1 1 424.18 416.74 48.16 o 7 1 1 63.51 35.79 28.50 o 8 1 1 76.49 113.12 37.31 o -8 2 1 35.53 34.71 37.64 o -7 2 1 4.33 -29.33 29.33 o -6 2 1 55.57 15.15 39.60 o -5 2 1 81.65 83.11 44.00 o -4 2 1 376.93 368.21 46.94 o -3 2 1 16.32 1.47 36.17 o -2 2 1 4886.92 4669.18 190.65 o -1 2 1 467.98 430.79 23.74 o 0 2 1 303.28 328.16 27.16 o 1 2 1 1062.39 1057.75 39.85 o 2 2 1 8576.57 9027.68 340.32 o 3 2 1 220.39 212.69 39.12 o 4 2 1 566.32 502.76 53.31 o 5 2 1 37.37 72.35 47.91 o 6 2 1 79.25 41.55 33.73 o 7 2 1 21.79 42.53 36.66 o 8 2 1 81.13 94.84 57.68 o -8 3 1 103.25 197.01 57.69 o -7 3 1 268.09 305.56 66.00 o -6 3 1 62.01 45.95 43.02 o -5 3 1 1215.37 1211.38 76.81 o -4 3 1 131.76 147.16 38.62 o -3 3 1 4573.14 4055.02 179.32 o -2 3 1 6857.21 6439.75 254.86 o -1 3 1 18257.97 18361.40 423.31 o 0 3 1 189.77 230.35 15.90 o 1 3 1 17932.47 17837.55 424.88 o 2 3 1 4567.14 4131.33 174.72 o 3 3 1 5068.03 4492.42 192.67 o 4 3 1 1001.27 921.25 66.54 o 5 3 1 1427.92 1504.65 96.40 o 6 3 1 476.56 607.79 68.46 o 7 3 1 281.88 301.65 70.40 o 8 3 1 24.24 34.22 33.73 o -8 4 1 261.71 363.25 69.42 o -7 4 1 0.37 -21.51 32.26 o -6 4 1 78.01 189.68 61.60 o -5 4 1 63.71 44.49 45.95 o -4 4 1 6930.79 6647.75 300.90 o -3 4 1 255.59 235.19 41.07 o -2 4 1 420.02 461.74 39.13 o -1 4 1 1736.87 1482.23 49.17 o 0 4 1 11364.87 11705.43 331.30 o 1 4 1 183.22 152.41 19.19 o 2 4 1 2696.15 2457.44 103.05 o 3 4 1 338.23 370.18 41.57 o 4 4 1 4354.71 4834.34 232.54 o 5 4 1 10.51 10.75 34.71 o 6 4 1 260.27 205.34 52.31 o 7 4 1 34.07 34.71 39.60 o 8 4 1 171.50 359.81 76.75 o -7 5 1 297.79 360.33 63.07 o -6 5 1 121.73 115.86 45.46 o -5 5 1 682.78 640.18 64.56 o -4 5 1 402.97 512.96 58.19 o -3 5 1 4478.62 3954.16 206.25 o -2 5 1 1629.50 1543.21 73.49 o -1 5 1 5450.27 5422.02 151.94 o 0 5 1 669.20 690.69 24.89 o 1 5 1 4355.18 4257.02 120.80 o 2 5 1 87.37 126.62 36.18 o 3 5 1 2577.21 2519.67 142.13 o 4 5 1 0.89 -22.00 27.86 o 5 5 1 733.24 797.68 72.87 o 6 5 1 3.35 -25.42 28.35 o 7 5 1 122.99 119.28 49.38 o 8 5 1 11.37 18.09 39.60 o -8 6 1 156.64 265.46 74.31 o -7 6 1 7.62 26.40 27.86 o -6 6 1 56.90 8.31 31.29 o -5 6 1 0.29 -13.69 31.77 o -4 6 1 6787.12 7338.23 314.54 o -3 6 1 246.75 230.30 44.98 o -2 6 1 14.59 30.80 31.29 o -1 6 1 1696.00 1851.89 59.70 o 0 6 1 20287.38 20202.61 517.52 o 1 6 1 3729.77 3836.26 110.53 o 2 6 1 3089.42 2999.23 128.08 o 3 6 1 1073.64 1228.26 62.64 o 4 6 1 1554.53 1625.41 86.14 o 5 6 1 568.19 601.98 70.42 o 6 6 1 233.19 90.45 57.20 o 7 6 1 162.24 149.11 61.11 o 8 6 1 203.47 117.33 72.84 o -8 7 1 25.77 50.84 39.60 o -7 7 1 105.20 80.66 44.98 o -6 7 1 57.12 85.06 42.04 o -5 7 1 84.97 113.90 38.13 o -4 7 1 58.88 41.06 38.13 o -3 7 1 373.05 407.34 49.39 o -2 7 1 2642.28 2382.10 112.78 o -1 7 1 635.52 582.10 64.10 o 0 7 1 88.21 123.22 28.11 o 1 7 1 9.12 31.02 20.73 o 2 7 1 2920.32 2682.49 128.51 o 3 7 1 111.22 110.00 36.18 o 4 7 1 3.49 41.55 25.91 o 5 7 1 3.10 14.67 28.35 o 6 7 1 61.88 57.68 43.02 o 7 7 1 141.63 100.71 53.29 o 8 7 1 10.59 47.91 35.69 o -8 8 1 264.64 174.05 78.71 o -7 8 1 26.90 29.33 31.77 o -6 8 1 134.64 82.13 55.24 o -5 8 1 51.40 83.10 40.57 o -4 8 1 3319.37 3322.08 147.51 o -3 8 1 398.14 365.78 41.08 o -2 8 1 1070.15 990.07 56.77 o -1 8 1 623.79 628.42 33.21 o 0 8 1 15137.71 15443.64 1030.91 o 1 8 1 2217.56 2305.82 72.48 o 2 8 1 844.07 700.65 47.46 o 3 8 1 759.82 672.60 55.28 o 4 8 1 5696.20 5369.10 253.31 o 5 8 1 230.56 280.14 57.69 o 6 8 1 109.62 115.86 47.42 o 7 8 1 2.88 27.37 25.91 o 8 8 1 157.96 238.57 67.95 o -8 9 1 4.99 12.22 27.37 o -7 9 1 44.52 50.35 45.46 o -6 9 1 650.83 625.93 82.15 o -5 9 1 86.18 56.22 32.75 o -4 9 1 7.21 -2.93 29.82 o -3 9 1 294.52 255.72 42.54 o -2 9 1 3818.45 3559.79 145.26 o -1 9 1 803.94 830.93 37.19 o 0 9 1 19.89 42.23 29.33 o 1 9 1 6.43 -9.05 20.87 o 2 9 1 1125.00 1117.77 56.77 o 3 9 1 269.79 295.81 50.85 o 4 9 1 30.49 10.27 31.29 o 5 9 1 90.40 88.48 44.49 o 6 9 1 45.04 29.33 40.09 o 7 9 1 38.74 46.44 38.13 o 8 9 1 0.38 21.51 39.11 o -8 10 1 42.11 16.13 35.20 o -7 10 1 44.86 71.37 40.57 o -6 10 1 196.03 89.95 60.62 o -5 10 1 50.20 67.95 44.49 o -4 10 1 1929.05 2093.10 97.90 o -3 10 1 72.27 58.17 33.73 o -2 10 1 6119.12 6436.59 269.44 o -1 10 1 1872.81 2028.83 74.30 o 0 10 1 10152.66 10341.47 360.17 o 1 10 1 69.67 101.45 20.57 o 2 10 1 5940.09 5705.78 277.25 o 3 10 1 47.81 -25.91 36.18 o 4 10 1 1563.56 1839.05 92.49 o 5 10 1 583.01 477.76 66.50 o 6 10 1 288.65 254.23 60.62 o 7 10 1 82.82 87.99 42.53 o 8 10 1 78.41 12.71 36.66 o -8 11 1 49.54 33.24 48.40 o -7 11 1 4.76 33.73 35.68 o -6 11 1 58.19 0.00 39.11 o -5 11 1 1.45 -21.02 30.80 o -4 11 1 604.88 530.11 68.95 o -3 11 1 110.54 70.89 45.47 o -2 11 1 1334.41 1181.45 67.05 o -1 11 1 559.72 605.57 36.93 o 0 11 1 250.75 313.75 38.87 o 1 11 1 48.02 4.56 27.86 o 2 11 1 2305.57 2314.97 84.74 o 3 11 1 276.50 222.47 48.89 o 4 11 1 2.23 -23.95 23.95 o 5 11 1 137.45 118.31 50.35 o 6 11 1 48.42 4.89 42.04 o 7 11 1 65.68 34.71 37.15 o 8 11 1 0.65 -14.67 30.80 o -8 12 1 36.13 41.06 29.33 o -7 12 1 3.66 22.98 34.71 o -6 12 1 507.47 527.10 82.63 o -5 12 1 3.23 5.38 21.02 o -4 12 1 276.33 332.96 54.76 o -3 12 1 155.31 136.89 48.89 o -2 12 1 2359.49 2281.99 97.47 o -1 12 1 1144.02 1286.32 50.40 o 0 12 1 1639.15 1556.51 61.63 o 1 12 1 1031.15 1147.40 64.83 o 2 12 1 9830.49 8923.44 390.83 o 3 12 1 291.34 374.53 52.32 o 4 12 1 883.43 1019.32 73.86 o 5 12 1 38.68 19.55 28.84 o 6 12 1 691.52 790.24 82.64 o 7 12 1 7.66 -26.40 26.40 o 8 12 1 20.52 21.51 29.82 o -7 13 1 13.97 -7.33 34.22 o -6 13 1 37.45 29.33 36.17 o -5 13 1 19.11 26.40 31.29 o -4 13 1 0.64 55.24 36.17 o -3 13 1 218.35 168.18 45.96 o -2 13 1 141.13 19.07 37.64 o -1 13 1 6.58 8.92 20.52 o 0 13 1 1895.00 1963.87 62.69 o 1 13 1 577.14 476.25 35.54 o 2 13 1 1.13 -0.49 26.40 o 3 13 1 34.20 54.75 34.22 o 4 13 1 53.06 55.24 34.22 o 5 13 1 60.31 116.35 43.02 o 6 13 1 0.25 2.44 36.17 o 7 13 1 53.23 101.19 42.53 o -7 14 1 73.63 26.40 41.55 o -6 14 1 320.57 466.91 70.89 o -5 14 1 2.48 -22.49 22.49 o -4 14 1 74.60 52.80 41.06 o -3 14 1 14.60 19.06 28.35 o -2 14 1 6695.82 6475.63 284.95 o -1 14 1 237.12 267.23 52.80 o 0 14 1 1112.25 1040.70 48.25 o 1 14 1 62.22 47.23 24.50 o 2 14 1 5417.50 4918.91 243.44 o 3 14 1 24.54 35.20 32.75 o 4 14 1 344.65 321.23 62.09 o 5 14 1 121.47 72.84 41.06 o 6 14 1 912.28 1013.32 97.32 o 7 14 1 0.16 24.44 33.73 o -7 15 1 66.18 -7.82 32.75 o -6 15 1 5.31 -28.84 28.84 o -5 15 1 10.06 -1.47 27.86 o -4 15 1 241.47 180.41 60.14 o -3 15 1 41.57 -17.60 29.82 o -2 15 1 493.75 398.54 65.04 o -1 15 1 275.26 287.28 39.85 o 0 15 1 370.48 349.89 43.03 o 1 15 1 174.15 146.39 34.33 o 2 15 1 250.86 295.31 54.76 o 3 15 1 180.54 165.73 54.27 o 4 15 1 83.43 60.62 34.22 o 5 15 1 0.76 -2.44 25.91 o 6 15 1 30.14 0.49 25.42 o 7 15 1 22.59 3.42 38.13 o -6 16 1 427.38 485.02 82.63 o -5 16 1 27.55 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