#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/64/2226473.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_2226473_Fobs loop_ _publ_author_name 'Huang, Buwen' 'Rui, Eugene' 'Wythes, Martin' 'Kung, Pei-Pei' 'Moore, Curtis' 'Rheingold, Arnold L.' 'Yanovsky, Alex' _publ_section_title ; 2-(6-Bromo-3-pyridyl)-8-methylimidazo[1,2-a]pyrazine ; _journal_coeditor_code HB5478 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1723 _journal_volume 66 _journal_year 2010 _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 93.059 _cell_angle_gamma 90.000 _cell_length_a 3.9007 _cell_length_b 13.5452 _cell_length_c 20.6733 _exptl_crystal_F_000 576.00 _reflns_d_resolution_high 0.7410 _[local]_cod_data_source_file hb5478Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' pflj173 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 326.11 _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 3569.02 3243.12 85.15 o 4 0 0 586.78 655.75 107.69 o 1 1 0 1899.97 1965.90 36.63 o 2 1 0 26.49 7.89 8.86 o 3 1 0 70.73 -16.64 16.64 o 4 1 0 157.37 162.44 30.28 o 5 1 0 40.40 116.63 63.53 o 0 2 0 29.88 46.26 7.82 o 1 2 0 37248.04 41072.43 680.77 o 2 2 0 41.90 37.77 9.08 o 3 2 0 2485.00 2535.20 59.74 o 4 2 0 291.13 330.59 44.72 o 5 2 0 254.57 226.06 79.76 o 1 3 0 163.06 206.13 9.38 o 2 3 0 300.09 286.77 12.33 o 3 3 0 133.20 105.74 20.03 o 4 3 0 142.56 165.41 40.07 o 5 3 0 380.52 428.37 92.01 o 0 4 0 8684.35 10831.01 282.10 o 1 4 0 2241.93 2623.33 54.07 o 2 4 0 6147.58 6248.77 117.96 o 3 4 0 17.92 -5.70 18.75 o 4 4 0 1488.88 1612.70 81.31 o 5 4 0 39.88 23.40 138.31 o 1 5 0 271.93 249.49 10.98 o 2 5 0 86.24 35.15 11.20 o 3 5 0 28.80 -21.88 21.88 o 4 5 0 916.02 965.76 64.02 o 5 5 0 66.05 -117.70 117.70 o 0 6 0 212.82 256.38 24.38 o 1 6 0 5811.75 5942.98 123.03 o 2 6 0 1223.54 1324.03 39.73 o 3 6 0 1435.53 1358.85 54.67 o 4 6 0 34.93 109.43 41.52 o 1 7 0 836.21 970.11 26.56 o 2 7 0 2.22 -13.98 13.98 o 3 7 0 1399.92 1457.44 55.80 o 4 7 0 8.18 -29.87 29.87 o 0 8 0 2158.73 2101.35 59.07 o 1 8 0 732.84 812.21 27.36 o 2 8 0 4599.42 4641.11 122.22 o 3 8 0 712.66 699.17 40.01 o 4 8 0 570.04 500.60 43.68 o 1 9 0 0.12 -13.71 13.71 o 2 9 0 169.86 155.78 23.07 o 3 9 0 110.36 54.76 29.26 o 4 9 0 128.15 149.59 41.49 o 0 10 0 1259.72 1035.25 58.21 o 1 10 0 4778.39 4709.16 168.61 o 2 10 0 922.98 913.68 37.39 o 3 10 0 1073.33 1058.19 51.61 o 4 10 0 52.03 65.30 40.89 o 1 11 0 2.51 -13.27 13.27 o 2 11 0 0.13 -17.61 17.61 o 3 11 0 6.58 80.07 30.88 o 4 11 0 10.83 -81.40 81.40 o 0 12 0 4462.63 4077.76 336.66 o 1 12 0 776.37 627.16 41.73 o 2 12 0 1679.08 1850.85 85.11 o 3 12 0 411.02 382.32 36.92 o 1 13 0 165.15 99.36 21.84 o 2 13 0 73.22 46.78 24.31 o 3 13 0 30.42 -28.99 28.99 o 0 14 0 905.58 846.04 69.92 o 1 14 0 1003.28 912.49 100.49 o 2 14 0 361.91 310.73 44.31 o 3 14 0 550.55 509.48 71.91 o 1 15 0 44.10 23.92 18.39 o 2 15 0 18.00 1.42 65.80 o 0 16 0 540.43 465.94 72.62 o 1 16 0 674.17 534.62 51.32 o 2 16 0 239.46 215.93 55.11 o 1 17 0 0.74 -43.62 43.62 o -5 0 1 695.53 596.35 89.93 o -3 0 1 208.10 249.47 27.11 o -1 0 1 3714.44 4166.36 102.80 o 1 0 1 77.11 58.36 8.99 o 3 0 1 2615.19 2791.64 96.61 o 5 0 1 1381.35 2113.61 198.46 o -5 1 1 360.22 375.38 74.48 o -4 1 1 971.78 1053.89 48.96 o -3 1 1 2017.69 2055.78 51.26 o -2 1 1 4297.77 4378.17 77.21 o -1 1 1 1102.41 1212.69 23.01 o 0 1 1 60.70 79.36 4.11 o 1 1 1 2018.66 1845.95 34.75 o 2 1 1 1146.72 1065.81 25.16 o 3 1 1 1326.04 1211.03 38.24 o 4 1 1 386.59 334.98 35.35 o 5 1 1 194.52 247.51 68.92 o -5 2 1 0.26 -19.35 97.79 o -4 2 1 118.56 52.51 29.05 o -3 2 1 4.20 -15.52 15.52 o -2 2 1 140.61 146.09 10.97 o -1 2 1 4000.98 4468.34 78.38 o 0 2 1 102.23 148.50 6.56 o 1 2 1 9010.40 9889.24 166.05 o 2 2 1 3215.88 3273.76 60.10 o 3 2 1 34.00 -19.01 19.01 o 4 2 1 1777.98 1948.23 64.07 o 5 2 1 15.05 2.79 72.40 o -5 3 1 212.82 212.86 80.48 o -4 3 1 658.70 818.14 55.58 o -3 3 1 1028.63 998.70 43.54 o -2 3 1 2496.30 2376.30 45.34 o -1 3 1 3947.28 4548.80 93.65 o 0 3 1 5658.32 7042.58 163.62 o 1 3 1 1214.03 1224.14 25.20 o 2 3 1 2665.98 2732.51 49.60 o 3 3 1 599.76 625.82 28.32 o 4 3 1 567.91 590.82 45.89 o 5 3 1 1.54 98.64 71.99 o -5 4 1 242.64 156.73 178.05 o -4 4 1 1.32 -34.27 34.27 o -3 4 1 161.79 188.15 21.52 o -2 4 1 40.76 8.82 10.10 o -1 4 1 815.69 881.18 23.67 o 0 4 1 956.14 1134.83 34.24 o 1 4 1 1603.18 1820.75 39.45 o 2 4 1 635.21 581.57 18.88 o 3 4 1 3586.04 3601.72 83.45 o 4 4 1 19.37 -20.32 35.24 o 5 4 1 235.86 173.76 188.18 o -5 5 1 14.26 -93.27 128.79 o -4 5 1 253.31 216.71 43.67 o -3 5 1 2181.60 2183.53 69.81 o -2 5 1 1647.11 1618.11 39.47 o -1 5 1 8226.71 8928.83 175.72 o 0 5 1 725.34 807.67 22.75 o 1 5 1 3575.10 3769.42 91.52 o 2 5 1 1142.11 1151.45 30.71 o 3 5 1 1263.30 1099.76 46.88 o 4 5 1 8.83 -15.85 34.78 o 5 5 1 194.88 100.22 212.17 o -4 6 1 292.69 276.62 45.22 o -3 6 1 29.35 0.63 24.27 o -2 6 1 312.37 369.22 19.53 o -1 6 1 569.93 571.18 25.75 o 0 6 1 937.77 1080.97 26.04 o 1 6 1 36.91 -12.30 12.30 o 2 6 1 2642.52 2825.04 68.22 o 3 6 1 8.86 -22.28 22.28 o 4 6 1 1536.26 1606.44 72.78 o -4 7 1 145.82 106.82 37.33 o -3 7 1 75.42 11.30 24.91 o -2 7 1 3953.42 4140.96 103.93 o -1 7 1 796.83 834.58 25.30 o 0 7 1 7438.03 7702.58 147.73 o 1 7 1 314.96 318.78 19.02 o 2 7 1 2323.12 2227.79 61.02 o 3 7 1 27.96 -25.18 25.18 o 4 7 1 462.59 412.56 41.62 o -4 8 1 22.64 -11.36 44.75 o -3 8 1 125.67 51.32 41.63 o -2 8 1 22.67 -15.82 15.82 o -1 8 1 55.60 33.54 13.09 o 0 8 1 23.26 -6.79 6.79 o 1 8 1 1594.63 1857.43 67.97 o 2 8 1 23.55 -16.15 16.15 o 3 8 1 2352.49 2312.02 75.76 o 4 8 1 63.89 25.31 30.95 o -4 9 1 48.24 -5.34 36.82 o -3 9 1 965.30 919.17 49.99 o -2 9 1 453.08 467.28 27.43 o -1 9 1 4412.01 4236.74 112.84 o 0 9 1 744.45 798.89 32.71 o 1 9 1 3256.54 3338.40 102.60 o 2 9 1 58.85 48.17 18.25 o 3 9 1 522.70 460.92 36.16 o 4 9 1 77.60 76.02 37.07 o -4 10 1 207.90 195.68 76.41 o -3 10 1 41.71 -2.41 26.70 o -2 10 1 42.18 56.32 20.28 o -1 10 1 644.36 607.10 35.16 o 0 10 1 34.51 5.40 10.38 o 1 10 1 97.49 29.70 23.25 o 2 10 1 1508.11 1410.44 49.97 o 3 10 1 91.32 73.49 28.64 o 4 10 1 450.96 442.43 48.94 o -4 11 1 553.85 531.62 76.42 o -3 11 1 57.24 43.81 27.27 o -2 11 1 3106.05 2990.02 108.59 o -1 11 1 246.38 174.72 21.50 o 0 11 1 3826.72 3479.98 121.17 o 1 11 1 95.60 83.49 17.75 o 2 11 1 25.84 -26.81 26.81 o 3 11 1 6.93 -8.96 23.13 o 4 11 1 615.03 514.29 70.51 o -3 12 1 99.25 93.57 32.47 o -2 12 1 3.30 -31.19 31.19 o -1 12 1 10.45 -30.32 30.32 o 0 12 1 766.75 578.64 31.75 o 1 12 1 234.01 234.61 40.33 o 2 12 1 402.22 331.44 47.52 o 3 12 1 107.23 51.76 28.09 o -3 13 1 892.85 870.27 102.96 o -2 13 1 204.12 158.36 30.25 o -1 13 1 3244.16 2707.67 119.88 o 0 13 1 82.77 68.12 18.00 o 1 13 1 542.57 373.52 51.85 o 2 13 1 180.28 169.81 45.42 o 3 13 1 59.52 109.29 58.17 o -3 14 1 5.27 -55.07 74.02 o -2 14 1 18.45 26.59 39.99 o -1 14 1 31.32 24.19 18.79 o 0 14 1 6.31 -1.73 18.36 o 1 14 1 233.01 146.32 37.47 o 2 14 1 96.77 10.07 62.68 o 3 14 1 345.13 224.71 40.63 o -2 15 1 889.88 855.53 164.74 o -1 15 1 16.53 18.14 18.76 o 0 15 1 990.50 858.86 46.09 o 1 15 1 96.88 37.05 44.67 o 2 15 1 387.24 357.17 80.15 o -2 16 1 34.27 88.79 33.70 o -1 16 1 1.50 -14.22 19.41 o 0 16 1 6.41 -21.02 21.35 o 1 16 1 73.02 33.20 28.35 o 2 16 1 15.15 -105.55 105.55 o -1 17 1 690.41 677.77 130.25 o 0 17 1 224.51 156.79 27.19 o 1 17 1 239.56 92.50 40.84 o -4 0 2 4110.63 4446.57 179.89 o -2 0 2 11295.63 10962.25 242.25 o 0 0 2 2890.83 2425.34 89.03 o 2 0 2 553.29 474.58 24.30 o 4 0 2 1137.09 1264.43 73.52 o -5 1 2 0.87 -51.72 54.14 o -4 1 2 88.24 133.58 38.08 o -3 1 2 13.36 -16.60 16.60 o -2 1 2 83.97 58.01 9.87 o -1 1 2 6.87 8.84 5.62 o 0 1 2 43.73 49.38 3.58 o 1 1 2 13.72 10.72 5.33 o 2 1 2 2158.38 2129.84 43.04 o 3 1 2 1363.86 1304.46 39.11 o 4 1 2 396.71 424.56 36.24 o 5 1 2 296.75 349.31 148.48 o -5 2 2 897.83 1069.98 108.30 o -4 2 2 188.48 223.24 39.54 o -3 2 2 6849.17 7136.55 153.65 o -2 2 2 38.11 13.61 8.95 o -1 2 2 10980.15 11882.99 206.63 o 0 2 2 7952.35 9999.13 238.30 o 1 2 2 5582.07 5273.10 95.45 o 2 2 2 1312.84 1290.27 29.39 o 3 2 2 759.44 701.54 29.08 o 4 2 2 2.96 -32.56 32.56 o 5 2 2 171.09 222.76 74.11 o -5 3 2 16.97 -20.93 70.40 o -4 3 2 45.49 40.67 31.34 o -3 3 2 82.65 63.50 19.70 o -2 3 2 8.49 -8.82 8.82 o -1 3 2 997.38 1111.96 25.85 o 0 3 2 2314.79 2736.13 65.91 o 1 3 2 3090.15 3103.35 57.18 o 2 3 2 174.70 122.27 10.73 o 3 3 2 664.94 635.08 29.09 o 4 3 2 234.69 202.68 36.78 o 5 3 2 196.50 199.47 98.62 o -5 4 2 62.29 -131.14 173.79 o -4 4 2 826.07 1017.95 60.16 o -3 4 2 482.14 495.91 28.15 o -2 4 2 11498.16 12188.40 228.79 o -1 4 2 239.72 292.74 12.32 o 0 4 2 12522.96 15967.78 341.21 o 1 4 2 161.49 173.64 7.50 o 2 4 2 6371.24 6293.61 113.88 o 3 4 2 18.74 -20.65 20.65 o 4 4 2 277.60 348.37 49.54 o 5 4 2 32.98 -49.08 128.59 o -5 5 2 33.43 95.48 133.79 o -4 5 2 0.74 -15.29 38.61 o -3 5 2 121.50 113.76 25.60 o -2 5 2 77.74 60.42 11.69 o -1 5 2 120.64 116.11 11.17 o 0 5 2 1064.19 1329.39 29.90 o 1 5 2 15.56 -8.41 8.41 o 2 5 2 1813.51 1687.28 37.45 o 3 5 2 200.72 116.81 25.47 o 4 5 2 543.52 644.40 52.43 o -4 6 2 676.02 728.61 69.31 o -3 6 2 3232.54 3251.49 98.57 o -2 6 2 136.33 131.87 16.30 o -1 6 2 13599.70 15192.11 281.26 o 0 6 2 797.22 960.07 22.93 o 1 6 2 5035.25 5780.16 159.10 o 2 6 2 4.29 -11.24 11.24 o 3 6 2 2864.40 2790.13 84.49 o 4 6 2 74.83 57.05 45.64 o -4 7 2 164.18 93.68 68.19 o -3 7 2 58.92 88.27 27.85 o -2 7 2 226.75 237.31 21.41 o -1 7 2 377.68 348.31 16.57 o 0 7 2 111.77 161.07 8.48 o 1 7 2 2314.64 2380.10 70.92 o 2 7 2 190.49 139.58 15.84 o 3 7 2 708.19 671.42 39.27 o 4 7 2 13.67 -32.18 32.18 o -4 8 2 1117.34 1198.95 65.98 o -3 8 2 265.39 360.30 34.67 o -2 8 2 5820.09 6048.91 155.04 o -1 8 2 533.60 553.35 24.45 o 0 8 2 5286.19 5747.43 125.23 o 1 8 2 513.46 589.19 28.25 o 2 8 2 1532.26 1406.71 45.53 o 3 8 2 307.67 234.00 39.81 o 4 8 2 146.96 106.84 33.80 o -4 9 2 2.02 -37.06 37.06 o -3 9 2 3.90 66.99 28.61 o -2 9 2 36.50 43.16 18.62 o -1 9 2 38.22 22.01 12.46 o 0 9 2 487.32 405.95 18.57 o 1 9 2 354.36 342.56 37.16 o 2 9 2 958.23 875.89 35.77 o 3 9 2 251.64 207.16 27.94 o 4 9 2 375.85 561.02 63.49 o -4 10 2 355.18 260.84 47.66 o -3 10 2 1797.11 1807.59 70.04 o -2 10 2 365.73 335.07 25.65 o -1 10 2 2628.83 2450.71 76.06 o 0 10 2 664.96 631.64 25.27 o 1 10 2 1272.06 1218.69 49.63 o 2 10 2 1372.16 1240.68 45.42 o 3 10 2 273.23 183.08 27.79 o 4 10 2 3.00 32.92 38.55 o -4 11 2 91.83 71.11 66.85 o -3 11 2 169.79 117.08 35.04 o -2 11 2 23.58 -7.71 25.98 o -1 11 2 1457.74 1412.13 52.76 o 0 11 2 25.16 -12.75 15.08 o 1 11 2 979.48 946.79 53.62 o 2 11 2 29.08 2.70 17.88 o 3 11 2 1643.52 1592.26 81.90 o 4 11 2 0.27 -67.98 72.82 o -3 12 2 409.48 485.82 70.43 o -2 12 2 503.56 609.19 42.60 o -1 12 2 861.35 771.33 44.09 o 0 12 2 1035.55 861.65 42.55 o 1 12 2 1156.59 1102.90 62.44 o 2 12 2 454.62 461.48 53.79 o 3 12 2 136.86 134.67 31.52 o -3 13 2 2.90 17.23 38.69 o -2 13 2 47.91 22.37 31.67 o -1 13 2 32.41 0.54 19.51 o 0 13 2 20.27 -6.03 14.33 o 1 13 2 5.02 -30.08 30.08 o 2 13 2 1844.57 2085.05 150.66 o 3 13 2 57.13 -12.71 25.81 o -3 14 2 351.04 350.75 112.42 o -2 14 2 911.16 792.15 85.10 o -1 14 2 301.96 293.92 29.15 o 0 14 2 382.84 351.01 29.84 o 1 14 2 669.35 635.76 59.86 o 2 14 2 434.99 462.44 86.30 o 3 14 2 127.88 119.70 36.23 o -2 15 2 2.16 -27.39 27.39 o -1 15 2 171.83 185.11 48.90 o 0 15 2 0.99 -16.83 19.19 o 1 15 2 356.48 258.57 56.91 o 2 15 2 53.27 41.66 66.07 o -2 16 2 163.09 115.14 54.04 o -1 16 2 133.46 117.58 24.70 o 0 16 2 398.42 337.39 44.32 o 1 16 2 205.20 138.78 28.30 o 2 16 2 225.21 135.40 110.88 o -1 17 2 7.59 -39.81 39.81 o 0 17 2 103.77 50.75 44.47 o 1 17 2 199.92 182.25 42.67 o -5 0 3 14.08 -38.32 65.10 o -3 0 3 45.13 22.17 23.42 o -1 0 3 1471.40 1379.25 40.31 o 1 0 3 106350.64 99879.34 2462.26 o 3 0 3 1717.47 1539.17 115.68 o 5 0 3 230.43 364.63 177.17 o -5 1 3 158.14 204.58 68.46 o -4 1 3 358.84 463.95 42.65 o -3 1 3 1486.46 1516.37 42.46 o -2 1 3 1725.75 1747.60 35.97 o -1 1 3 1999.04 2057.04 41.34 o 0 1 3 9736.70 10051.12 235.64 o 1 1 3 16972.35 15054.77 265.42 o 2 1 3 263.90 228.31 12.26 o 3 1 3 476.54 479.85 28.18 o 4 1 3 136.10 82.70 27.84 o 5 1 3 14.74 107.84 69.41 o -5 2 3 31.43 176.40 72.56 o -4 2 3 1.78 -2.13 33.34 o -3 2 3 684.46 745.64 31.20 o -2 2 3 1296.88 1355.16 30.00 o -1 2 3 568.61 659.19 16.97 o 0 2 3 15735.87 17749.72 397.72 o 1 2 3 786.56 746.77 16.92 o 2 2 3 15381.60 15540.62 270.29 o 3 2 3 0.75 -15.22 15.22 o 4 2 3 995.33 1219.84 59.38 o 5 2 3 82.01 199.05 163.94 o -5 3 3 282.43 345.44 218.57 o -4 3 3 1189.85 1270.58 60.10 o -3 3 3 893.92 932.60 36.39 o -2 3 3 2968.26 3020.80 58.70 o -1 3 3 1411.91 1535.05 32.86 o 0 3 3 4219.23 4816.82 115.68 o 1 3 3 339.66 314.99 10.59 o 2 3 3 4806.77 4879.59 87.25 o 3 3 3 97.09 101.62 19.16 o 4 3 3 101.37 78.90 30.83 o 5 3 3 10.36 13.86 168.46 o -4 4 3 40.27 28.13 32.08 o -3 4 3 221.28 254.23 23.19 o -2 4 3 94.23 102.06 12.19 o -1 4 3 2193.50 2639.30 57.36 o 0 4 3 647.15 737.15 19.73 o 1 4 3 4915.50 5031.95 87.97 o 2 4 3 611.03 572.61 18.31 o 3 4 3 3371.29 3413.57 91.07 o 4 4 3 10.93 -30.71 30.71 o 5 4 3 999.79 802.14 159.85 o -5 5 3 899.22 1082.17 285.73 o -4 5 3 1032.61 1007.90 62.82 o -3 5 3 3835.52 3794.78 106.61 o -2 5 3 40.31 27.85 11.83 o -1 5 3 3036.60 3306.68 68.71 o 0 5 3 1021.57 1141.79 26.22 o 1 5 3 804.93 798.56 36.77 o 2 5 3 20.08 -5.00 10.21 o 3 5 3 1040.03 984.27 40.55 o 4 5 3 89.72 120.81 36.18 o -4 6 3 158.82 281.76 46.92 o -3 6 3 41.15 2.77 28.18 o -2 6 3 7.82 6.48 12.92 o -1 6 3 949.36 1112.01 27.10 o 0 6 3 5478.08 6353.31 137.35 o 1 6 3 201.03 278.72 29.51 o 2 6 3 1911.97 1794.39 44.25 o 3 6 3 769.97 756.74 42.51 o 4 6 3 1448.53 1391.31 66.53 o -4 7 3 1989.68 2126.26 94.08 o -3 7 3 171.59 143.32 49.72 o -2 7 3 4663.55 4862.68 127.26 o -1 7 3 109.56 71.38 9.48 o 0 7 3 197.86 145.18 8.28 o 1 7 3 279.71 336.05 19.82 o 2 7 3 2398.92 2503.16 66.44 o 3 7 3 61.92 44.16 26.00 o 4 7 3 1.81 47.89 34.66 o -4 8 3 2.07 5.57 40.83 o -3 8 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