#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/99/2219907.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_2219907_Fobs loop_ _publ_author_name 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Adak, Avijit Kr.' 'Maity, Annada C.' 'Goswami, Shyamaprosad' _publ_section_title ; 5-Bromo-5-bromomethyl-2-phenoxy-1,3,2-dioxaphosphorinan-2-one ; _journal_coeditor_code IS2349 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2228 _journal_page_last o2229 _journal_volume 64 _journal_year 2008 _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 92.196 _cell_angle_gamma 90.000 _cell_length_a 12.1315 _cell_length_b 6.3095 _cell_length_c 16.8901 _exptl_crystal_F_000 752.00 _reflns_d_resolution_high 0.7110 _[local]_cod_data_source_file is2349Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' spgfun3_0m in P2(1)/c (R.T.)' _shelx_refln_list_code 4 _shelx_F_calc_maximum 246.98 _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 4 0 0 3500.32 4321.96 118.96 o 5 0 0 2048.77 2045.76 89.54 o 6 0 0 3777.78 4368.82 129.34 o 7 0 0 314.89 360.53 68.28 o 8 0 0 3578.43 3453.63 175.22 o 9 0 0 271.29 191.01 60.35 o 10 0 0 1173.86 1114.18 68.48 o 11 0 0 176.73 184.39 41.44 o 12 0 0 961.68 945.51 111.61 o 13 0 0 480.79 530.83 93.01 o 14 0 0 1472.91 1650.63 153.78 o 15 0 0 660.01 838.38 126.86 o 16 0 0 174.75 220.05 95.28 o 17 0 0 69.22 200.61 92.41 o 1 1 0 1362.67 1595.96 59.45 o 2 1 0 1445.24 1363.53 36.20 o 3 1 0 2712.85 3199.94 63.42 o 4 1 0 87.82 40.93 11.31 o 5 1 0 4789.38 4438.07 106.07 o 6 1 0 10902.47 10889.99 192.03 o 7 1 0 19569.05 18625.38 314.77 o 8 1 0 7796.19 7209.33 142.74 o 9 1 0 1319.70 1175.97 55.94 o 10 1 0 2557.10 2791.15 95.77 o 11 1 0 573.50 517.12 65.79 o 12 1 0 9.40 2.90 27.45 o 13 1 0 0.74 3.64 32.27 o 14 1 0 16.88 28.06 34.56 o 15 1 0 163.56 266.17 47.99 o 16 1 0 2.16 28.73 39.52 o 0 2 0 18027.51 17260.49 269.10 o 1 2 0 7485.99 7016.97 83.35 o 2 2 0 9591.31 9039.78 105.67 o 3 2 0 3309.31 2965.26 56.28 o 4 2 0 118.67 96.45 14.21 o 5 2 0 919.55 872.47 34.85 o 6 2 0 533.32 445.44 28.24 o 7 2 0 251.26 218.36 25.23 o 8 2 0 745.64 665.13 39.42 o 9 2 0 903.24 905.28 48.47 o 10 2 0 8.11 5.66 21.77 o 11 2 0 76.37 61.89 34.06 o 12 2 0 445.25 406.41 43.38 o 13 2 0 66.32 76.03 32.12 o 14 2 0 406.60 529.63 55.63 o 15 2 0 107.82 81.50 36.53 o 16 2 0 26.33 35.27 50.10 o 1 3 0 10.75 25.02 6.97 o 2 3 0 10118.93 10778.58 120.71 o 3 3 0 2828.12 2929.30 49.61 o 4 3 0 825.94 692.16 28.33 o 5 3 0 689.60 738.01 46.61 o 6 3 0 64.75 36.59 17.78 o 7 3 0 695.54 708.31 40.14 o 8 3 0 23.98 22.85 20.53 o 9 3 0 163.43 160.32 29.69 o 10 3 0 867.78 1006.82 55.36 o 11 3 0 256.03 235.94 54.41 o 12 3 0 520.46 662.27 68.03 o 13 3 0 302.55 363.76 46.73 o 14 3 0 66.56 125.07 39.02 o 15 3 0 29.97 30.35 36.58 o 16 3 0 48.61 -15.08 37.32 o 0 4 0 125.71 131.48 17.26 o 1 4 0 216.98 249.34 14.13 o 2 4 0 5.14 5.87 8.20 o 3 4 0 2069.17 2139.04 37.23 o 4 4 0 2542.65 2656.73 49.77 o 5 4 0 4302.96 4212.53 77.59 o 6 4 0 1061.03 1061.91 40.91 o 7 4 0 543.30 479.78 54.57 o 8 4 0 87.33 36.66 31.84 o 9 4 0 907.56 863.78 52.25 o 10 4 0 185.12 202.08 35.67 o 11 4 0 181.56 220.14 39.65 o 12 4 0 1.77 -29.10 29.46 o 13 4 0 20.46 40.25 34.27 o 14 4 0 21.04 -59.12 34.06 o 15 4 0 24.22 -30.37 52.25 o 1 5 0 571.21 572.92 22.14 o 2 5 0 981.70 1009.65 31.85 o 3 5 0 1567.29 1610.39 47.95 o 4 5 0 115.94 145.48 24.48 o 5 5 0 36.75 31.72 16.32 o 6 5 0 135.38 163.82 30.69 o 7 5 0 10.52 3.76 19.24 o 8 5 0 178.53 152.50 26.42 o 9 5 0 0.22 11.95 23.50 o 10 5 0 101.93 151.97 36.49 o 11 5 0 296.95 338.79 46.18 o 12 5 0 140.18 147.21 41.41 o 13 5 0 191.45 191.05 46.85 o 14 5 0 31.07 66.81 42.56 o 0 6 0 709.83 666.38 35.41 o 1 6 0 210.49 159.81 17.68 o 2 6 0 70.97 88.68 18.70 o 3 6 0 1.69 7.94 15.75 o 4 6 0 498.90 490.96 32.57 o 5 6 0 14.96 13.45 27.93 o 6 6 0 249.56 258.26 35.55 o 7 6 0 73.07 55.43 30.48 o 8 6 0 16.36 -20.13 59.55 o 9 6 0 2.45 23.22 31.43 o 10 6 0 3.11 13.04 32.14 o 11 6 0 0.07 -49.46 33.39 o 12 6 0 20.55 72.61 58.72 o 1 7 0 10.52 -3.10 18.49 o 2 7 0 26.04 30.18 21.99 o 3 7 0 8.12 -13.66 21.45 o 4 7 0 22.98 -8.11 24.18 o 5 7 0 56.19 46.09 30.48 o 6 7 0 2.40 -36.44 29.91 o 7 7 0 2.84 -5.62 30.79 o 8 7 0 5.91 48.46 40.18 o 9 7 0 51.46 11.00 57.29 o 10 7 0 44.55 22.54 63.41 o 0 8 0 1.53 -22.09 31.02 o 1 8 0 45.54 55.60 25.55 o 2 8 0 2.26 -25.35 21.12 o 3 8 0 22.43 8.60 25.90 o 4 8 0 0.36 30.10 29.61 o 5 8 0 58.32 63.04 43.28 o 6 8 0 0.23 -3.83 54.03 o 7 8 0 13.58 75.00 61.42 o -16 1 1 53.11 80.74 40.60 o -15 1 1 3.89 5.96 37.59 o -14 1 1 78.27 79.57 47.96 o -13 1 1 161.24 192.84 41.09 o -12 1 1 266.60 314.95 48.39 o -11 1 1 717.61 734.57 54.33 o -10 1 1 295.91 259.22 36.04 o -9 1 1 110.07 91.74 28.27 o -8 1 1 3551.91 3629.71 129.86 o -7 1 1 1919.41 1796.91 52.41 o -6 1 1 2036.29 2061.00 66.87 o -5 1 1 2365.42 2211.35 65.32 o -4 1 1 1999.94 2459.87 66.27 o -3 1 1 540.94 564.41 21.49 o -2 1 1 1556.01 1987.99 67.26 o -1 1 1 2412.01 2895.64 71.61 o 0 1 1 1038.15 1273.83 26.43 o 1 1 1 3327.74 3350.66 118.25 o 2 1 1 14717.97 15208.39 345.46 o 3 1 1 4251.31 4432.89 96.29 o 4 1 1 1608.36 1670.80 43.31 o 5 1 1 31.29 44.04 26.53 o 6 1 1 1828.49 1885.91 51.50 o 7 1 1 239.74 216.98 24.48 o 8 1 1 3796.10 3736.80 126.67 o 9 1 1 1400.50 1357.29 50.77 o 10 1 1 19.74 1.61 23.79 o 11 1 1 129.48 134.83 32.48 o 12 1 1 190.05 188.20 37.61 o 13 1 1 26.62 13.44 26.78 o 14 1 1 7.94 46.68 35.92 o 15 1 1 16.28 58.54 43.32 o 16 1 1 13.93 23.72 40.31 o -16 2 1 3.66 -7.23 40.06 o -15 2 1 254.73 309.73 54.14 o -14 2 1 329.70 305.65 43.60 o -13 2 1 616.02 647.86 77.10 o -12 2 1 177.62 105.07 32.36 o -11 2 1 67.72 54.37 27.97 o -10 2 1 223.22 193.42 31.41 o -9 2 1 295.84 354.27 34.77 o -8 2 1 661.90 658.28 39.60 o -7 2 1 740.38 719.96 37.40 o -6 2 1 2099.59 1992.46 66.44 o -5 2 1 9158.74 8973.39 183.90 o -4 2 1 7512.74 7700.53 138.80 o -3 2 1 5377.66 5806.35 95.04 o -2 2 1 492.17 560.20 15.24 o -1 2 1 4069.29 4054.42 52.09 o 0 2 1 15487.90 16288.63 180.47 o 1 2 1 16515.14 17091.12 178.55 o 2 2 1 9591.33 9641.25 120.84 o 3 2 1 27.71 84.57 17.15 o 4 2 1 600.25 709.12 28.76 o 5 2 1 665.55 734.26 37.97 o 6 2 1 927.36 1078.59 41.78 o 7 2 1 31.99 2.80 15.66 o 8 2 1 59.43 19.34 25.64 o 9 2 1 4565.67 4402.68 109.53 o 10 2 1 1110.36 1108.54 54.89 o 11 2 1 449.54 429.50 41.00 o 12 2 1 19.12 78.89 30.11 o 13 2 1 235.80 231.45 38.82 o 14 2 1 151.08 208.58 43.21 o 15 2 1 276.53 308.77 47.00 o 16 2 1 239.74 348.88 59.33 o -16 3 1 128.88 136.08 43.49 o -15 3 1 10.13 15.18 36.72 o -14 3 1 64.85 70.00 35.89 o -13 3 1 91.50 97.51 36.39 o -12 3 1 1337.08 1248.14 67.49 o -11 3 1 222.84 204.05 56.25 o -10 3 1 184.37 174.74 31.93 o -9 3 1 474.71 426.79 48.72 o -8 3 1 3692.14 3680.92 132.88 o -7 3 1 1731.18 1631.09 65.95 o -6 3 1 4000.66 4127.30 95.62 o -5 3 1 2639.55 2663.27 60.71 o -4 3 1 169.14 124.87 15.74 o -3 3 1 116.96 80.20 12.66 o -2 3 1 1655.24 2038.29 32.70 o -1 3 1 46.26 24.03 6.86 o 0 3 1 1861.29 1714.61 30.65 o 1 3 1 3929.11 3890.70 51.38 o 2 3 1 370.18 250.96 12.90 o 3 3 1 12974.99 13863.33 153.23 o 4 3 1 1516.40 1494.83 46.45 o 5 3 1 95.67 73.97 18.14 o 6 3 1 1917.18 1860.56 58.94 o 7 3 1 4496.85 4606.28 107.32 o 8 3 1 1252.71 1202.66 53.65 o 9 3 1 961.78 982.03 54.10 o 10 3 1 403.63 373.76 81.35 o 11 3 1 49.06 90.10 31.22 o 12 3 1 58.84 38.12 29.54 o 13 3 1 74.25 34.27 41.30 o 14 3 1 7.56 16.90 32.73 o 15 3 1 25.89 27.18 36.91 o 16 3 1 97.58 127.86 44.57 o -15 4 1 18.07 69.48 41.15 o -14 4 1 20.69 1.21 35.48 o -13 4 1 227.84 222.40 44.19 o -12 4 1 180.63 222.09 41.73 o -11 4 1 26.78 61.77 32.27 o -10 4 1 178.94 209.05 35.40 o -9 4 1 49.49 10.20 24.70 o -8 4 1 95.70 85.25 26.57 o -7 4 1 1285.10 1260.82 54.12 o -6 4 1 8.72 23.93 16.79 o -5 4 1 1621.08 1620.05 43.25 o -4 4 1 780.44 822.92 30.10 o -3 4 1 251.18 260.73 14.37 o -2 4 1 164.28 177.33 13.19 o -1 4 1 1679.59 1618.48 31.18 o 0 4 1 1477.45 1489.76 40.55 o 1 4 1 1143.19 1137.12 25.82 o 2 4 1 2862.28 2787.76 47.44 o 3 4 1 247.02 207.70 13.83 o 4 4 1 1327.18 1237.53 65.42 o 5 4 1 62.93 74.28 17.16 o 6 4 1 312.99 256.92 24.88 o 7 4 1 1270.38 1479.11 58.99 o 8 4 1 99.86 41.53 24.91 o 9 4 1 1232.94 1206.43 67.41 o 10 4 1 144.02 153.67 33.73 o 11 4 1 5.77 -9.27 29.39 o 12 4 1 14.31 -8.09 31.97 o 13 4 1 92.45 82.09 38.03 o 14 4 1 15.48 36.83 38.87 o 15 4 1 27.46 -14.27 51.30 o -14 5 1 19.16 -15.02 50.53 o -13 5 1 21.74 18.67 55.49 o -12 5 1 18.15 -11.23 33.61 o -11 5 1 6.06 -44.59 29.63 o -10 5 1 0.05 -23.25 28.91 o -9 5 1 92.58 55.98 31.68 o -8 5 1 308.51 307.70 38.26 o -7 5 1 111.57 51.80 33.43 o -6 5 1 114.92 185.88 22.48 o -5 5 1 680.39 709.08 32.28 o -4 5 1 152.97 130.32 17.91 o -3 5 1 3228.32 3263.22 57.26 o -2 5 1 408.16 473.70 22.71 o -1 5 1 1967.05 1917.20 38.21 o 0 5 1 1326.80 1311.50 38.00 o 1 5 1 51.42 48.92 12.05 o 2 5 1 458.02 470.68 20.47 o 3 5 1 49.94 41.30 13.13 o 4 5 1 20.33 20.74 14.73 o 5 5 1 64.86 81.17 18.38 o 6 5 1 263.38 264.48 27.15 o 7 5 1 177.80 193.18 27.32 o 8 5 1 81.79 120.78 26.19 o 9 5 1 256.04 306.83 34.45 o 10 5 1 2.18 14.28 25.82 o 11 5 1 265.90 286.37 63.17 o 12 5 1 161.04 196.45 48.85 o 13 5 1 53.35 73.19 66.41 o 14 5 1 70.28 3.11 47.16 o -12 6 1 0.57 62.04 47.89 o -11 6 1 37.11 39.31 48.95 o -10 6 1 687.64 719.71 72.52 o -9 6 1 136.69 112.18 35.77 o -8 6 1 306.98 312.56 42.72 o -7 6 1 182.98 160.03 33.81 o -6 6 1 45.14 23.67 24.53 o -5 6 1 0.82 -21.96 20.07 o -4 6 1 262.58 217.00 31.95 o -3 6 1 13.49 5.78 18.19 o -2 6 1 50.85 50.30 17.93 o -1 6 1 167.54 198.02 22.46 o 0 6 1 371.66 365.68 20.48 o 1 6 1 106.69 89.86 14.91 o 2 6 1 428.87 488.62 30.78 o 3 6 1 82.39 81.15 18.92 o 4 6 1 971.84 996.73 40.86 o 5 6 1 803.68 822.65 38.37 o 6 6 1 331.24 306.67 37.81 o 7 6 1 620.58 634.95 49.55 o 8 6 1 0.85 3.52 41.87 o 9 6 1 2.50 41.14 33.76 o 10 6 1 16.02 13.49 47.80 o 11 6 1 53.32 31.93 43.82 o 12 6 1 24.37 61.44 46.36 o -10 7 1 0.68 61.51 66.28 o -9 7 1 3.16 -4.77 46.52 o -8 7 1 12.73 30.39 44.11 o -7 7 1 42.24 23.27 40.85 o -6 7 1 3.20 -39.21 23.49 o -5 7 1 1.51 35.48 26.89 o -4 7 1 61.70 80.85 25.02 o -3 7 1 606.06 619.84 38.10 o -2 7 1 263.12 350.01 28.98 o -1 7 1 337.26 437.95 27.84 o 0 7 1 320.37 311.06 26.05 o 1 7 1 50.83 53.91 20.72 o 2 7 1 3.37 -0.92 21.45 o 3 7 1 35.68 41.04 23.03 o 4 7 1 69.71 37.52 35.00 o 5 7 1 18.17 -6.40 24.03 o 6 7 1 1.89 15.76 34.83 o 7 7 1 78.82 128.07 42.60 o 8 7 1 33.60 35.86 45.35 o 9 7 1 70.10 104.54 74.20 o 10 7 1 5.15 13.97 42.78 o -7 8 1 46.68 61.25 68.57 o -6 8 1 9.30 8.86 42.23 o -5 8 1 1.38 14.62 36.02 o -4 8 1 49.93 40.90 34.20 o -3 8 1 10.28 -6.58 28.97 o -2 8 1 64.15 25.24 23.78 o -1 8 1 63.40 70.38 26.54 o 0 8 1 33.16 12.09 24.46 o 1 8 1 3.38 9.60 27.54 o 2 8 1 18.98 64.50 27.04 o 3 8 1 6.58 -18.62 29.00 o 4 8 1 105.19 115.76 36.58 o 5 8 1 22.82 4.68 39.67 o 6 8 1 73.44 107.30 45.10 o 7 8 1 50.69 72.17 58.95 o -17 0 2 218.81 106.17 91.09 o -16 0 2 0.59 29.13 71.00 o -15 0 2 36.14 -14.06 59.63 o -14 0 2 731.93 644.89 109.34 o -13 0 2 489.83 591.24 103.59 o -12 0 2 15.24 103.95 62.86 o -11 0 2 1080.66 905.90 64.41 o -10 0 2 1179.66 1071.42 66.73 o -9 0 2 341.59 369.65 43.07 o -8 0 2 121.13 99.82 28.59 o -7 0 2 1579.03 1516.70 195.91 o -6 0 2 7517.50 6674.49 181.00 o -5 0 2 23691.08 22391.58 516.53 o -4 0 2 46351.36 44338.22 982.35 o -3 0 2 38778.68 36708.97 1138.22 o -1 0 2 7039.99 6797.92 142.30 o 0 0 2 1710.54 2435.06 55.49 o 3 0 2 7534.06 7997.15 273.88 o 4 0 2 10184.03 11521.96 273.73 o 5 0 2 1572.39 1553.32 60.34 o 6 0 2 5.39 5.54 15.77 o 7 0 2 1.02 -1.12 18.81 o 8 0 2 3556.99 3528.75 119.60 o 9 0 2 5739.63 5380.52 165.62 o 10 0 2 4531.92 4571.24 169.84 o 11 0 2 6426.03 6680.55 204.90 o 12 0 2 356.19 520.41 58.61 o 13 0 2 178.92 240.86 78.17 o 14 0 2 11.63 8.01 57.54 o 15 0 2 161.20 117.29 78.59 o 16 0 2 16.89 56.04 74.59 o -16 1 2 5.16 75.90 40.83 o -15 1 2 3.97 -10.67 34.26 o -14 1 2 41.66 55.84 60.65 o -13 1 2 866.75 1071.37 78.66 o -12 1 2 994.85 1215.98 69.83 o -11 1 2 3784.62 3919.32 121.63 o -10 1 2 3317.45 3473.63 109.36 o -9 1 2 294.12 243.44 36.77 o -8 1 2 788.13 834.54 37.77 o -7 1 2 3691.32 3704.18 90.65 o -6 1 2 2433.81 2366.86 87.09 o -5 1 2 1342.79 1444.62 51.38 o -4 1 2 1106.22 1008.61 39.02 o -3 1 2 4007.24 4894.85 79.45 o -2 1 2 373.20 330.03 18.62 o -1 1 2 7365.28 6743.26 221.54 o 0 1 2 6086.40 7865.17 165.80 o 1 1 2 45428.87 44104.97 915.67 o 2 1 2 22889.28 21540.06 473.69 o 3 1 2 29154.10 27500.43 500.19 o 4 1 2 26427.01 25463.25 405.14 o 5 1 2 1961.12 1597.48 39.23 o 6 1 2 8730.73 8617.85 140.99 o 7 1 2 18.54 40.94 15.66 o 8 1 2 2304.54 2394.87 65.81 o 9 1 2 46.23 34.73 18.70 o 10 1 2 101.68 118.41 24.22 o 11 1 2 3.95 9.61 27.02 o 12 1 2 893.20 883.79 52.44 o 13 1 2 1.22 24.72 38.74 o 14 1 2 55.26 48.69 35.35 o 15 1 2 135.90 141.86 43.91 o 16 1 2 279.92 291.40 54.15 o -16 2 2 0.30 38.98 42.29 o -15 2 2 34.59 43.88 38.90 o -14 2 2 89.07 79.75 35.15 o -13 2 2 23.85 -14.69 28.24 o -12 2 2 81.49 79.00 30.30 o -11 2 2 416.51 465.40 52.48 o -10 2 2 256.12 196.18 45.15 o -9 2 2 2461.65 2276.81 91.26 o -8 2 2 992.72 986.94 47.77 o -7 2 2 837.52 758.04 38.26 o -6 2 2 3053.96 2746.67 69.89 o -5 2 2 1503.79 1198.62 48.03 o -4 2 2 13270.30 13085.52 196.19 o -3 2 2 9319.80 8831.51 122.98 o -2 2 2 1156.18 1006.17 27.16 o -1 2 2 4301.32 4188.11 53.58 o 0 2 2 2542.12 2567.35 38.85 o 1 2 2 1160.05 1352.21 26.17 o 2 2 2 549.21 523.43 17.50 o 3 2 2 101.40 83.13 12.32 o 4 2 2 180.64 197.00 17.68 o 5 2 2 100.65 89.60 17.27 o 6 2 2 849.99 792.10 29.40 o 7 2 2 8.43 4.62 12.83 o 8 2 2 3182.77 3025.05 83.58 o 9 2 2 3554.50 3645.08 97.62 o 10 2 2 19.41 -6.59 20.86 o 11 2 2 1355.49 1268.43 61.98 o 12 2 2 259.33 160.73 34.12 o 13 2 2 249.89 312.16 42.19 o 14 2 2 247.74 297.74 70.08 o 15 2 2 34.87 1.70 34.12 o 16 2 2 38.68 75.60 44.59 o -16 3 2 140.93 213.16 47.69 o -15 3 2 194.47 217.69 73.87 o -14 3 2 35.26 74.52 36.28 o -13 3 2 24.71 36.01 30.72 o -12 3 2 128.74 81.20 32.94 o -11 3 2 25.76 18.53 27.54 o -10 3 2 590.30 546.86 87.35 o -9 3 2 19.56 -21.64 20.03 o -8 3 2 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