#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012195.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_2012195_Fobs loop_ _publ_author_name 'Zukerman-Schpector, J.' 'Vega, Mauricio' 'Caracelli, I.' 'Dias, Luiz C.' 'Fernandes, Anna M. A. P.' _publ_section_title ; Two intermediates in the synthesis of decahydroisoquinolines with NMDA and AMPA receptor antagonist activity ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1089 _journal_page_last 1091 _journal_volume 57 _journal_year 2001 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-I 2ya' _symmetry_space_group_name_H-M 'I 1 2/a 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.441 _cell_angle_gamma 90.000 _cell_length_a 10.2455 _cell_length_b 12.6640 _cell_length_c 27.4460 _exptl_crystal_F_000 1520.00 _reflns_d_resolution_high 0.8029 _[local]_cod_data_source_file da1198IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' C18 H20 N2 O6' _shelx_refln_list_code 4 _shelx_f_calc_maximum 459.79 _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' 'x+1/2, y+1/2, z+1/2' '-x+1, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z' '-x+1/2, -y+1/2, -z+1/2' '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 43621.89 50299.27 322.85 o 4 0 0 3336.30 3691.00 87.68 o 6 0 0 2500.26 2617.95 78.02 o 8 0 0 64.67 48.21 25.65 o 10 0 0 3.32 -77.15 77.15 o 12 0 0 135.45 11.40 79.79 o 1 1 0 17228.93 19449.53 579.74 o 3 1 0 4281.80 4201.71 81.24 o 5 1 0 11.55 9.88 23.69 o 7 1 0 167.21 234.37 16.98 o 9 1 0 7.58 -49.02 59.61 o 11 1 0 4.57 51.55 29.56 o 0 2 0 37442.51 37061.79 177.10 o 2 2 0 3193.66 3094.46 158.13 o 4 2 0 14878.43 16616.98 189.82 o 6 2 0 1255.76 1250.55 27.61 o 8 2 0 160.14 123.20 17.65 o 10 2 0 511.67 492.21 29.52 o 12 2 0 105.73 44.65 72.96 o 1 3 0 1889.03 1768.63 36.26 o 3 3 0 217.34 222.27 24.45 o 5 3 0 2976.24 3076.07 68.56 o 7 3 0 836.68 909.56 39.29 o 9 3 0 86.30 96.48 23.77 o 11 3 0 8.82 -86.18 94.64 o 0 4 0 14786.80 13447.98 147.98 o 2 4 0 1061.06 905.24 21.89 o 4 4 0 8036.11 8207.70 519.60 o 6 4 0 1676.81 1535.24 32.59 o 8 4 0 49.02 19.37 22.85 o 10 4 0 113.81 141.82 60.09 o 12 4 0 0.01 -31.24 31.24 o 1 5 0 61.33 106.43 9.69 o 3 5 0 4782.74 5249.88 84.90 o 5 5 0 7268.20 7188.31 256.31 o 7 5 0 390.20 397.84 22.75 o 9 5 0 329.75 333.82 26.56 o 11 5 0 1.85 -18.87 51.29 o 0 6 0 8470.30 8209.88 143.44 o 2 6 0 1757.92 2099.69 45.86 o 4 6 0 1163.68 1310.34 69.11 o 6 6 0 116.88 106.25 15.88 o 8 6 0 19.13 1.81 44.89 o 10 6 0 237.02 212.82 29.42 o 1 7 0 125.41 144.65 11.82 o 3 7 0 0.14 -30.31 30.31 o 5 7 0 1232.43 1199.86 31.79 o 7 7 0 17.70 -19.53 61.63 o 9 7 0 18.02 -59.96 78.51 o 11 7 0 17.04 32.59 28.07 o 0 8 0 442.33 497.50 41.45 o 2 8 0 701.90 685.41 22.33 o 4 8 0 1931.71 1891.37 45.71 o 6 8 0 49.41 52.03 17.23 o 8 8 0 325.35 347.32 26.64 o 10 8 0 66.61 121.22 68.07 o 1 9 0 553.48 649.46 33.73 o 3 9 0 1136.29 1136.27 32.50 o 5 9 0 13.28 18.50 24.54 o 7 9 0 229.52 237.05 24.61 o 9 9 0 101.31 141.99 25.81 o 0 10 0 341.28 316.92 26.26 o 2 10 0 334.82 347.25 22.09 o 4 10 0 138.38 163.24 19.37 o 6 10 0 97.81 124.53 17.42 o 8 10 0 6.20 27.39 53.94 o 1 11 0 618.10 585.15 27.16 o 3 11 0 874.40 927.81 71.19 o 5 11 0 32.50 15.09 48.06 o 7 11 0 18.46 32.35 27.74 o 9 11 0 7.32 2.96 27.03 o 0 12 0 374.16 421.27 42.59 o 2 12 0 1.38 -32.34 37.03 o 4 12 0 19.98 30.37 25.47 o 6 12 0 1.58 -55.29 78.10 o 8 12 0 0.00 -79.70 79.70 o 1 13 0 3.68 23.38 23.00 o 3 13 0 52.90 90.98 25.00 o 5 13 0 17.70 -17.73 68.17 o 7 13 0 1.52 -84.98 84.98 o 0 14 0 0.53 -9.27 26.56 o 2 14 0 202.25 240.48 26.39 o 4 14 0 27.20 11.68 56.17 o 1 15 0 3.40 13.61 75.73 o 3 15 0 17.83 0.00 55.10 o -12 1 1 5.40 30.65 20.68 o -10 1 1 12.48 0.19 51.62 o -8 1 1 558.11 587.35 25.75 o -6 1 1 1896.48 2033.13 82.87 o -4 1 1 872.46 1151.11 23.35 o -2 1 1 968.44 945.49 28.69 o 2 1 1 10332.40 10682.66 505.39 o 4 1 1 1274.01 1118.98 47.73 o 6 1 1 161.88 190.52 14.36 o 8 1 1 390.57 402.76 27.00 o 10 1 1 102.78 223.72 101.84 o 12 1 1 9.49 -1.31 53.16 o -11 2 1 107.06 101.07 79.34 o -9 2 1 45.93 9.76 48.95 o -7 2 1 159.88 154.30 68.03 o -5 2 1 1008.88 1071.71 23.66 o -3 2 1 2249.55 2267.85 69.13 o -1 2 1 9011.06 8073.47 230.12 o 1 2 1 2587.80 3043.55 165.92 o 3 2 1 21903.31 22121.94 275.75 o 5 2 1 9227.04 10062.32 386.30 o 7 2 1 187.39 178.09 16.64 o 9 2 1 1237.03 1276.14 37.83 o 11 2 1 66.42 81.51 23.00 o -12 3 1 102.09 69.70 28.86 o -10 3 1 59.73 45.68 26.86 o -8 3 1 75.06 87.60 31.38 o -6 3 1 289.72 268.41 16.46 o -4 3 1 9632.73 10026.62 549.48 o -2 3 1 25375.14 25497.99 200.98 o 0 3 1 135.75 134.62 5.98 o 2 3 1 4077.34 4513.50 87.59 o 4 3 1 3902.16 4031.11 144.85 o 6 3 1 624.78 643.68 21.87 o 8 3 1 13.90 30.38 15.75 o 10 3 1 155.18 172.28 28.05 o 12 3 1 7.52 -31.41 31.41 o -11 4 1 1.06 -56.81 56.81 o -9 4 1 34.66 17.17 42.66 o -7 4 1 57.72 10.56 19.69 o -5 4 1 2497.78 2723.79 100.78 o -3 4 1 9052.48 9282.44 235.19 o -1 4 1 24592.11 22934.17 197.72 o 1 4 1 142.86 128.22 9.34 o 3 4 1 4351.54 4730.97 271.95 o 5 4 1 9.32 1.73 11.50 o 7 4 1 1336.83 1430.62 130.60 o 9 4 1 705.56 783.50 67.53 o 11 4 1 41.68 48.98 67.28 o -12 5 1 7.00 -22.51 32.79 o -10 5 1 82.02 4.16 37.73 o -8 5 1 33.87 47.25 49.74 o -6 5 1 1542.85 1477.17 53.08 o -4 5 1 16.63 11.52 26.17 o -2 5 1 99.94 87.15 16.10 o 0 5 1 3936.92 4036.97 46.69 o 2 5 1 3544.32 3262.30 63.11 o 4 5 1 254.58 301.62 15.79 o 6 5 1 295.70 328.85 31.68 o 8 5 1 691.39 754.32 30.64 o 10 5 1 224.68 207.31 96.15 o -11 6 1 86.18 38.61 57.02 o -9 6 1 92.98 109.35 23.08 o -7 6 1 177.64 196.32 21.77 o -5 6 1 112.42 148.11 15.60 o -3 6 1 134.08 140.53 12.41 o -1 6 1 4826.02 4772.73 79.25 o 1 6 1 1.16 -5.65 12.25 o 3 6 1 422.43 394.15 33.11 o 5 6 1 18.24 12.15 32.70 o 7 6 1 1376.29 1265.32 68.92 o 9 6 1 455.57 494.55 29.44 o 11 6 1 119.15 130.01 25.83 o -10 7 1 31.07 13.43 32.99 o -8 7 1 289.92 256.70 41.53 o -6 7 1 639.93 682.18 27.26 o -4 7 1 1363.35 1341.60 31.00 o -2 7 1 169.00 141.84 12.02 o 0 7 1 1145.93 1159.25 18.35 o 2 7 1 639.76 687.72 26.16 o 4 7 1 2992.33 3066.99 93.74 o 6 7 1 3942.93 4014.11 81.41 o 8 7 1 2349.30 2376.74 54.12 o 10 7 1 69.71 57.43 30.13 o -9 8 1 6.15 -31.01 31.01 o -7 8 1 180.14 158.61 22.92 o -5 8 1 647.33 540.35 25.13 o -3 8 1 6.82 0.82 30.87 o -1 8 1 0.33 -37.93 37.93 o 1 8 1 843.70 770.85 23.07 o 3 8 1 731.51 631.05 35.75 o 5 8 1 1617.51 1680.91 38.76 o 7 8 1 0.75 -1.98 27.00 o 9 8 1 40.79 21.24 51.71 o -10 9 1 5.86 -9.63 33.65 o -8 9 1 73.91 36.75 70.49 o -6 9 1 223.30 219.49 22.89 o -4 9 1 484.13 500.95 27.98 o -2 9 1 109.71 120.72 18.39 o 0 9 1 463.59 420.89 16.32 o 2 9 1 120.32 126.98 15.48 o 4 9 1 3821.18 3882.76 80.70 o 6 9 1 919.80 791.32 34.26 o 8 9 1 144.19 130.48 75.73 o 10 9 1 91.00 36.76 36.85 o -9 10 1 69.35 73.67 44.25 o -7 10 1 90.19 67.04 31.65 o -5 10 1 203.63 235.11 33.95 o -3 10 1 1995.37 1985.37 42.03 o -1 10 1 1313.23 1207.07 32.59 o 1 10 1 1557.30 1434.67 35.84 o 3 10 1 3644.90 3786.16 82.15 o 5 10 1 643.26 572.21 39.55 o 7 10 1 6.48 27.35 27.41 o 9 10 1 0.57 13.63 31.29 o -8 11 1 7.65 22.34 50.11 o -6 11 1 49.71 75.15 19.55 o -4 11 1 261.12 243.19 23.57 o -2 11 1 56.20 35.59 32.19 o 0 11 1 222.05 203.48 18.19 o 2 11 1 1267.99 1181.06 40.89 o 4 11 1 379.44 359.26 23.72 o 6 11 1 112.76 93.69 23.25 o 8 11 1 15.16 -1.79 28.68 o -7 12 1 6.31 -3.35 29.35 o -5 12 1 9.23 27.36 72.03 o -3 12 1 297.27 282.28 26.30 o -1 12 1 1156.23 1133.11 52.69 o 1 12 1 881.08 939.26 34.45 o 3 12 1 188.30 179.88 20.24 o 5 12 1 17.12 24.51 62.49 o 7 12 1 0.15 39.61 25.58 o -6 13 1 10.74 20.35 24.35 o -4 13 1 424.75 492.15 32.69 o -2 13 1 203.06 259.64 25.31 o 0 13 1 375.49 445.66 21.10 o 2 13 1 28.00 26.06 43.72 o 4 13 1 46.44 45.46 29.93 o 6 13 1 24.97 8.04 30.77 o -5 14 1 0.18 6.50 49.75 o -3 14 1 4.03 -7.18 48.95 o -1 14 1 23.77 11.63 21.10 o 1 14 1 115.87 134.72 24.37 o 3 14 1 18.03 26.76 27.36 o 5 14 1 0.01 -14.33 48.54 o -2 15 1 48.24 25.28 23.29 o 0 15 1 41.86 56.97 16.29 o 2 15 1 1.99 6.43 92.81 o -12 0 2 287.75 218.72 34.56 o -10 0 2 0.02 10.76 59.67 o -8 0 2 434.99 461.37 32.76 o -6 0 2 93.00 102.25 18.21 o -4 0 2 11845.69 12391.54 222.21 o -2 0 2 90659.77 101047.19 453.32 o 2 0 2 31787.04 33557.64 276.60 o 4 0 2 6.94 0.00 24.73 o 6 0 2 1048.23 1087.77 36.76 o 8 0 2 796.39 818.47 42.71 o 10 0 2 176.65 214.97 33.50 o 12 0 2 64.52 109.32 29.54 o -11 1 2 285.83 264.47 30.30 o -9 1 2 119.97 186.63 37.39 o -7 1 2 411.71 523.62 62.91 o -5 1 2 537.60 550.08 17.35 o -3 1 2 23201.24 26336.02 597.98 o -1 1 2 932.52 790.97 17.63 o 1 1 2 848.27 1006.24 55.86 o 3 1 2 3465.37 3377.87 53.20 o 5 1 2 123.62 139.96 12.13 o 7 1 2 2385.32 2593.55 52.21 o 9 1 2 244.59 246.81 23.22 o 11 1 2 132.48 159.29 27.12 o -12 2 2 75.29 54.09 36.57 o -10 2 2 198.12 228.99 22.77 o -8 2 2 94.16 75.52 48.08 o -6 2 2 788.46 896.92 24.76 o -4 2 2 984.13 1060.52 66.30 o -2 2 2 8286.27 8309.94 105.90 o 0 2 2 142.74 111.85 5.13 o 2 2 2 294.78 271.02 10.00 o 4 2 2 68.13 54.54 9.73 o 6 2 2 15.41 -18.36 31.74 o 8 2 2 277.54 282.35 28.47 o 10 2 2 341.72 296.32 26.51 o 12 2 2 25.30 20.49 49.27 o -11 3 2 239.97 168.04 28.18 o -9 3 2 128.05 84.29 47.48 o -7 3 2 11.55 22.96 21.41 o -5 3 2 566.63 571.35 38.41 o -3 3 2 65.78 89.91 13.84 o -1 3 2 15452.20 14230.31 138.92 o 1 3 2 501.57 554.12 14.66 o 3 3 2 6041.87 6201.49 112.16 o 5 3 2 68.98 87.80 12.03 o 7 3 2 1006.72 960.45 42.29 o 9 3 2 145.71 152.84 22.24 o 11 3 2 99.81 69.89 41.59 o -12 4 2 207.74 125.28 25.05 o -10 4 2 1713.38 1763.10 80.63 o -8 4 2 1232.89 1300.55 37.30 o -6 4 2 47.11 29.15 15.95 o -4 4 2 955.47 867.11 22.26 o -2 4 2 4973.30 4511.64 77.99 o 0 4 2 3835.20 3542.20 53.34 o 2 4 2 4546.24 3995.11 198.26 o 4 4 2 141.81 116.15 12.08 o 6 4 2 406.78 382.78 19.14 o 8 4 2 119.45 103.02 19.18 o 10 4 2 1618.95 1582.41 72.89 o 12 4 2 144.21 148.09 48.22 o -11 5 2 82.62 97.78 24.77 o -9 5 2 288.56 285.15 25.09 o -7 5 2 873.37 855.31 30.09 o -5 5 2 314.30 350.94 18.22 o -3 5 2 7528.16 7114.41 139.26 o -1 5 2 2014.24 2453.22 64.70 o 1 5 2 956.48 960.33 18.63 o 3 5 2 2448.67 2725.69 55.55 o 5 5 2 209.63 211.41 15.14 o 7 5 2 200.46 186.01 18.85 o 9 5 2 682.46 717.04 52.40 o 11 5 2 131.43 131.04 28.25 o -10 6 2 174.28 128.02 27.84 o -8 6 2 0.00 15.95 36.53 o -6 6 2 1591.63 1562.24 35.67 o -4 6 2 542.54 427.12 19.08 o -2 6 2 746.58 736.96 34.61 o 0 6 2 8010.47 8450.28 104.38 o 2 6 2 1811.57 1827.62 37.06 o 4 6 2 8.60 -17.35 41.88 o 6 6 2 102.74 36.88 47.55 o 8 6 2 774.68 801.48 36.64 o 10 6 2 5.89 -103.06 109.90 o -11 7 2 5.87 23.04 31.80 o -9 7 2 2.14 -38.23 46.00 o -7 7 2 129.70 103.93 47.14 o -5 7 2 91.99 90.32 31.31 o -3 7 2 0.69 18.15 13.42 o -1 7 2 3.04 -12.36 12.36 o 1 7 2 111.19 123.11 12.07 o 3 7 2 633.91 721.81 22.80 o 5 7 2 532.56 529.93 23.27 o 7 7 2 1038.06 942.94 42.74 o 9 7 2 8.17 12.71 20.93 o 11 7 2 4.00 -49.82 49.82 o -10 8 2 1.85 -20.09 44.59 o -8 8 2 86.33 -39.31 55.81 o -6 8 2 3082.79 3018.08 69.61 o -4 8 2 87.36 87.84 17.16 o -2 8 2 297.35 347.66 27.11 o 0 8 2 98.74 98.90 9.29 o 2 8 2 2.91 -8.42 16.46 o 4 8 2 447.76 478.96 23.23 o 6 8 2 10.98 0.26 38.26 o 8 8 2 361.53 380.29 27.76 o 10 8 2 1.26 -20.30 54.16 o -9 9 2 0.01 13.82 55.28 o -7 9 2 36.76 72.76 26.39 o -5 9 2 2462.87 2470.02 68.91 o -3 9 2 246.10 257.02 22.26 o -1 9 2 9.19 -10.48 37.73 o 1 9 2 105.87 82.61 14.34 o 3 9 2 70.65 93.84 25.96 o 5 9 2 889.27 894.84 32.63 o 7 9 2 0.78 -22.43 63.71 o 9 9 2 55.68 69.92 103.89 o -8 10 2 273.14 275.63 28.79 o -6 10 2 1.45 -37.54 37.54 o -4 10 2 732.40 642.01 30.22 o -2 10 2 2170.83 2069.89 76.56 o 0 10 2 1164.82 1180.23 22.82 o 2 10 2 2475.80 2407.59 49.38 o 4 10 2 1901.07 1880.52 43.07 o 6 10 2 160.99 161.39 44.04 o 8 10 2 124.03 89.76 27.62 o -9 11 2 5.11 -24.43 24.43 o -7 11 2 61.51 37.89 44.02 o -5 11 2 4.40 -21.62 21.62 o -3 11 2 37.20 25.46 18.18 o -1 11 2 50.00 31.89 22.99 o 1 11 2 2.33 5.91 34.65 o 3 11 2 49.05 2.49 44.01 o 5 11 2 23.53 12.36 23.70 o 7 11 2 80.83 105.59 21.91 o -8 12 2 40.87 81.89 34.13 o -6 12 2 41.60 -12.98 54.44 o -4 12 2 237.70 193.95 26.41 o -2 12 2 9.23 34.56 23.78 o 0 12 2 135.46 161.25 20.77 o 2 12 2 5.19 -9.27 33.92 o 4 12 2 79.47 68.84 21.88 o 6 12 2 19.65 -5.35 33.80 o 8 12 2 39.43 31.12 63.98 o -7 13 2 58.01 50.29 38.70 o -5 13 2 150.59 199.51 28.08 o -3 13 2 21.25 32.06 20.16 o -1 13 2 112.76 170.41 37.15 o 1 13 2 104.40 61.93 29.97 o 3 13 2 0.21 -21.84 25.36 o 5 13 2 124.59 66.68 44.79 o 7 13 2 51.37 80.68 27.55 o -4 14 2 27.66 16.67 30.97 o -2 14 2 134.75 128.65 24.95 o 0 14 2 0.23 -31.26 37.17 o 2 14 2 3.73 -0.13 26.34 o 4 14 2 11.79 -13.78 65.87 o -3 15 2 66.76 73.15 31.66 o -1 15 2 87.02 71.45 41.81 o 1 15 2 8.67 23.72 29.06 o 3 15 2 6.50 48.98 44.09 o -12 1 3 64.71 7.75 30.32 o -10 1 3 4.76 0.37 42.95 o -8 1 3 65.76 99.91 19.82 o -6 1 3 34.53 91.95 46.43 o -4 1 3 3716.78 4097.81 93.47 o -2 1 3 9603.64 10770.35 258.59 o 0 1 3 6501.48 6521.83 96.55 o 2 1 3 4023.44 4190.10 159.89 o 4 1 3 2.03 7.73 15.04 o 6 1 3 180.01 174.47 15.39 o 8 1 3 4.23 -35.74 37.67 o 10 1 3 265.93 269.05 38.50 o 12 1 3 27.16 25.66 42.51 o -11 2 3 214.40 224.33 61.31 o -9 2 3 801.38 956.54 50.87 o -7 2 3 0.02 3.67 17.55 o -5 2 3 14.72 17.72 12.79 o -3 2 3 7265.21 6737.64 258.61 o -1 2 3 1248.65 1208.51 106.85 o 1 2 3 1266.69 1314.05 79.18 o 3 2 3 121.77 140.16 9.38 o 5 2 3 32.53 45.19 10.71 o 7 2 3 2211.53 2111.11 45.53 o 9 2 3 400.03 338.97 66.76 o 11 2 3 0.02 -5.10 33.18 o -12 3 3 12.86 -67.30 67.30 o -10 3 3 191.77 246.19 25.22 o -8 3 3 4.36 -20.65 20.65 o -6 3 3 0.19 6.44 25.51 o -4 3 3 6874.87 6966.72 131.13 o -2 3 3 5934.94 6049.63 117.97 o 0 3 3 2664.39 2737.20 31.40 o 2 3 3 16452.74 15465.15 524.08 o 4 3 3 2056.30 2064.48 47.16 o 6 3 3 156.69 151.23 13.63 o 8 3 3 487.58 501.61 25.36 o 10 3 3 272.49 236.61 30.35 o 12 3 3 55.36 8.78 24.18 o -11 4 3 593.87 604.76 39.18 o -9 4 3 12.23 62.05 28.15 o -7 4 3 124.88 151.92 17.83 o -5 4 3 1153.86 1081.28 65.29 o -3 4 3 1601.91 1654.96 37.67 o -1 4 3 1144.42 989.04 44.84 o 1 4 3 201.26 142.41 18.16 o 3 4 3 2024.61 1996.40 124.14 o 5 4 3 1148.03 1200.55 44.44 o 7 4 3 36.65 -11.20 35.95 o 9 4 3 6.22 6.23 19.03 o 11 4 3 10.53 -22.06 70.80 o -12 5 3 285.71 262.90 76.63 o -10 5 3 522.47 399.13 44.22 o -8 5 3 1548.18 1686.27 76.58 o 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