#------------------------------------------------------------------------------ #$Date: 2010-03-05 20:15:21 +0200 (Fri, 05 Mar 2010) $ #$Revision: 1024 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224952.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_2224952_Fobs loop_ _publ_author_name 'Coelho, Sara E.' 'Terra, Geovana G.' 'Bortoluzzi, Adailton J.' _publ_section_title ; Di-\m-chlorido-bis{[2-({[2-(2-pyridyl)ethyl](2-pyridylmethyl)amino}methyl)phenol]zinc(II)} bis(perchlorate) dihydrate ; _journal_coeditor_code FJ2277 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m229 _journal_page_last m230 _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 107.779 _cell_angle_gamma 90.000 _cell_length_a 12.3394 _cell_length_b 13.2714 _cell_length_c 14.7506 _exptl_crystal_F_000 1104.00 _reflns_d_resolution_high 0.8383 _[local]_cod_data_source_file fj2277Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ; bis(\m-Chloro)-bis[(2-pyridylethyl)(2-pyridylmethyl)(2-hydroxybenzyl)amine] -di-zinc(II) diperchlorate dihydrate ; _shelx_refln_list_code 4 _shelx_f_calc_maximum 222.61 _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 4926.81 5206.13 89.79 o 4 0 0 892.81 881.34 28.29 o 6 0 0 474.43 435.30 8.53 o 8 0 0 665.81 593.18 11.95 o 10 0 0 327.06 329.37 11.29 o 12 0 0 641.87 518.77 15.46 o 14 0 0 72.26 113.26 59.26 o 1 1 0 8925.57 8424.25 164.49 o 2 1 0 182.84 229.55 22.84 o 3 1 0 14345.56 15481.30 55.20 o 4 1 0 136.30 157.20 16.73 o 5 1 0 2229.63 2055.10 28.30 o 6 1 0 571.74 492.62 34.42 o 7 1 0 967.09 968.07 23.96 o 8 1 0 233.17 230.04 29.37 o 9 1 0 746.72 667.85 20.47 o 10 1 0 10.04 14.49 20.90 o 11 1 0 319.00 366.05 18.35 o 12 1 0 8.79 -3.55 20.73 o 13 1 0 46.30 60.35 25.93 o 0 2 0 49553.91 49549.39 365.60 o 1 2 0 11698.20 12181.38 356.50 o 2 2 0 13878.70 15053.45 178.99 o 3 2 0 6908.72 6898.85 193.21 o 4 2 0 1841.63 1663.82 89.25 o 5 2 0 1566.63 1575.77 25.75 o 6 2 0 744.65 944.33 30.43 o 7 2 0 955.76 1066.41 31.97 o 8 2 0 955.27 889.51 30.66 o 9 2 0 6.63 -4.27 11.11 o 10 2 0 16.26 11.19 14.92 o 11 2 0 248.41 195.79 11.24 o 12 2 0 42.07 40.16 11.87 o 13 2 0 72.12 104.61 35.89 o 1 3 0 607.20 757.01 26.58 o 2 3 0 11744.20 12383.62 228.59 o 3 3 0 1740.49 1665.68 104.73 o 4 3 0 1246.45 1203.47 21.03 o 5 3 0 1528.04 1393.03 50.56 o 6 3 0 7162.25 6924.42 78.00 o 7 3 0 16.45 51.55 6.93 o 8 3 0 71.66 70.31 7.61 o 9 3 0 194.38 207.23 9.77 o 10 3 0 329.30 329.73 15.28 o 11 3 0 0.55 11.01 25.72 o 12 3 0 11.64 4.22 14.71 o 13 3 0 1.99 -75.22 75.22 o 0 4 0 1782.43 1817.59 29.53 o 1 4 0 11753.20 11836.08 50.99 o 2 4 0 12468.70 13052.87 106.04 o 3 4 0 5735.87 5831.73 75.81 o 4 4 0 64.65 72.41 9.15 o 5 4 0 12.62 23.25 5.41 o 6 4 0 24.79 24.56 6.00 o 7 4 0 1725.58 1795.34 45.62 o 8 4 0 203.12 178.67 30.77 o 9 4 0 108.75 86.36 9.71 o 10 4 0 36.93 85.32 28.57 o 11 4 0 203.30 239.31 16.72 o 12 4 0 6.36 -14.81 30.76 o 13 4 0 44.15 -5.90 33.37 o 1 5 0 391.00 390.86 42.01 o 2 5 0 12920.18 13799.47 64.19 o 3 5 0 8976.77 9127.63 82.61 o 4 5 0 2697.55 2387.44 31.94 o 5 5 0 136.80 211.81 6.82 o 6 5 0 2254.68 2132.95 58.89 o 7 5 0 924.16 943.96 20.43 o 8 5 0 107.64 128.90 8.84 o 9 5 0 51.36 37.35 28.75 o 10 5 0 789.61 780.72 17.96 o 11 5 0 75.88 74.89 11.74 o 12 5 0 12.22 -30.35 31.18 o 13 5 0 0.26 4.70 31.92 o 0 6 0 6158.14 6127.76 64.59 o 1 6 0 10463.51 10055.23 57.48 o 2 6 0 510.28 629.02 42.57 o 3 6 0 3445.99 3228.46 87.53 o 4 6 0 1094.65 1086.11 52.92 o 5 6 0 547.06 597.38 13.32 o 6 6 0 706.65 702.79 50.15 o 7 6 0 139.41 140.20 8.09 o 8 6 0 11.77 6.76 21.04 o 9 6 0 129.41 124.47 10.20 o 10 6 0 186.25 207.52 15.95 o 11 6 0 316.95 330.44 37.47 o 12 6 0 146.91 140.19 13.82 o 1 7 0 1078.03 1040.87 100.01 o 2 7 0 871.57 980.80 17.94 o 3 7 0 97.70 81.41 11.60 o 4 7 0 5.45 4.66 6.59 o 5 7 0 2169.92 2180.53 37.81 o 6 7 0 196.27 176.98 15.49 o 7 7 0 410.75 428.37 10.75 o 8 7 0 8.49 -4.42 30.78 o 9 7 0 103.08 108.30 26.52 o 10 7 0 166.59 185.03 12.25 o 11 7 0 45.87 -7.76 40.65 o 12 7 0 10.50 13.45 17.83 o 0 8 0 2889.12 2917.32 55.36 o 1 8 0 1.18 11.08 6.53 o 2 8 0 231.76 219.58 9.07 o 3 8 0 17.79 44.23 13.67 o 4 8 0 4492.05 4428.60 148.62 o 5 8 0 17.75 23.74 24.17 o 6 8 0 18.19 31.00 7.98 o 7 8 0 533.46 509.56 12.05 o 8 8 0 685.73 708.19 19.24 o 9 8 0 159.22 157.47 12.16 o 10 8 0 55.48 4.91 30.56 o 11 8 0 1.33 -4.81 31.32 o 12 8 0 106.56 146.39 16.42 o 1 9 0 178.56 161.28 8.95 o 2 9 0 2.39 -11.78 17.62 o 3 9 0 906.96 885.53 20.30 o 4 9 0 8.34 6.50 7.88 o 5 9 0 3230.28 2921.66 48.14 o 6 9 0 91.17 69.13 27.73 o 7 9 0 59.44 21.86 25.91 o 8 9 0 0.19 -11.99 26.09 o 9 9 0 146.51 188.03 12.08 o 10 9 0 0.42 8.01 30.45 o 11 9 0 7.48 6.06 17.96 o 0 10 0 434.98 463.14 14.77 o 1 10 0 208.05 196.16 9.14 o 2 10 0 64.21 65.54 12.80 o 3 10 0 959.54 886.19 19.33 o 4 10 0 1669.53 1746.29 68.16 o 5 10 0 6.02 5.68 29.76 o 6 10 0 461.95 452.20 11.98 o 7 10 0 1.29 -25.89 25.89 o 8 10 0 64.68 58.96 44.11 o 9 10 0 89.85 106.62 12.65 o 10 10 0 0.30 12.69 17.67 o 1 11 0 204.64 181.10 10.45 o 2 11 0 631.68 647.23 13.07 o 3 11 0 127.67 141.98 10.49 o 4 11 0 322.95 327.25 13.60 o 5 11 0 599.29 551.85 13.18 o 6 11 0 134.07 120.11 11.88 o 7 11 0 94.98 83.78 11.93 o 8 11 0 100.91 91.29 59.09 o 9 11 0 43.49 27.90 17.64 o 10 11 0 197.72 215.25 14.77 o 0 12 0 849.55 759.55 22.18 o 1 12 0 609.43 599.65 21.16 o 2 12 0 44.25 65.94 38.87 o 3 12 0 338.95 335.66 11.79 o 4 12 0 31.53 54.23 10.50 o 5 12 0 86.67 108.99 11.86 o 6 12 0 36.23 32.77 15.27 o 7 12 0 2.93 9.20 28.82 o 8 12 0 31.13 28.26 13.32 o 9 12 0 14.44 6.33 18.92 o 1 13 0 39.55 36.42 15.30 o 2 13 0 613.35 617.23 14.39 o 3 13 0 85.60 89.96 11.81 o 4 13 0 1.02 -6.56 28.17 o 5 13 0 74.03 103.46 16.22 o 6 13 0 210.10 190.94 14.51 o 7 13 0 1.33 -19.75 42.96 o 8 13 0 46.23 52.57 20.65 o 0 14 0 44.68 64.77 16.66 o 1 14 0 89.67 75.41 31.46 o 2 14 0 80.60 86.06 13.71 o 3 14 0 145.44 164.17 13.11 o 4 14 0 51.54 69.40 17.76 o 5 14 0 222.84 228.12 14.48 o 6 14 0 2.61 -30.97 30.97 o 1 15 0 23.70 3.70 31.39 o 2 15 0 121.07 111.23 14.64 o 3 15 0 87.30 92.24 14.42 o 4 15 0 8.51 0.00 34.13 o -13 0 1 44.22 29.37 43.06 o -11 0 1 9.71 -3.97 35.72 o -9 0 1 3207.54 3084.42 69.52 o -7 0 1 225.78 246.38 9.93 o -5 0 1 1872.92 2074.83 37.69 o -3 0 1 61.91 55.38 3.96 o -1 0 1 43836.32 44476.50 271.19 o 1 0 1 339.52 462.20 10.22 o 3 0 1 1924.25 1924.40 30.52 o 5 0 1 36.25 60.98 6.10 o 7 0 1 37.71 -22.23 22.23 o 9 0 1 18.43 0.00 30.14 o 11 0 1 293.83 256.94 18.06 o 13 0 1 190.51 208.80 19.88 o -14 1 1 141.38 169.53 21.67 o -13 1 1 6.27 -5.91 17.74 o -12 1 1 1.53 -1.97 37.55 o -11 1 1 28.92 -9.90 37.62 o -10 1 1 182.01 167.18 13.92 o -9 1 1 0.01 -14.07 30.14 o -8 1 1 3833.15 3316.23 64.31 o -7 1 1 2.99 -4.03 20.10 o -6 1 1 93.16 68.55 8.07 o -5 1 1 84.74 116.07 6.10 o -4 1 1 1239.97 1168.75 26.47 o -3 1 1 4765.79 4613.06 42.60 o -2 1 1 9975.57 11697.49 202.09 o -1 1 1 0.46 16.72 1.86 o 0 1 1 12706.91 11653.05 147.48 o 1 1 1 261.98 326.62 9.66 o 2 1 1 2952.92 2685.62 29.37 o 3 1 1 428.55 520.61 13.85 o 4 1 1 2298.69 2229.96 37.73 o 5 1 1 3438.97 3555.96 51.85 o 6 1 1 3.29 -8.02 18.04 o 7 1 1 1226.13 1279.24 30.07 o 8 1 1 2916.33 2860.16 62.09 o 9 1 1 10.12 2.00 32.02 o 10 1 1 292.66 268.67 15.93 o 11 1 1 0.04 11.92 15.91 o 12 1 1 282.47 355.83 19.88 o 13 1 1 28.32 37.73 45.68 o -14 2 1 87.15 84.33 21.57 o -13 2 1 32.65 39.29 17.68 o -12 2 1 92.51 73.69 17.92 o -11 2 1 225.92 203.25 15.95 o -10 2 1 138.81 139.89 14.00 o -9 2 1 1867.94 1904.36 56.13 o -8 2 1 1283.46 1158.28 30.32 o -7 2 1 0.92 -4.03 22.19 o -6 2 1 410.47 493.23 14.16 o -5 2 1 102.65 98.89 6.05 o -4 2 1 2222.83 2300.29 37.75 o -3 2 1 756.86 875.17 21.53 o -2 2 1 3229.31 3581.93 34.15 o -1 2 1 6470.62 6965.44 40.72 o 0 2 1 4709.88 4996.42 33.08 o 1 2 1 3100.60 3301.65 29.82 o 2 2 1 31946.72 31386.23 384.45 o 3 2 1 7748.20 7404.19 59.67 o 4 2 1 12218.98 11584.11 83.21 o 5 2 1 1562.51 1764.82 39.18 o 6 2 1 5192.93 4759.75 66.60 o 7 2 1 1925.17 1807.85 47.21 o 8 2 1 21.81 21.71 27.63 o 9 2 1 70.11 75.39 11.90 o 10 2 1 24.36 -9.93 33.77 o 11 2 1 67.12 55.64 15.89 o 12 2 1 1.72 -7.95 15.89 o 13 2 1 56.01 81.27 19.83 o -13 3 1 11.00 27.71 17.81 o -12 3 1 8.02 -39.57 39.57 o -11 3 1 2.13 -33.77 35.76 o -10 3 1 40.27 48.09 14.03 o -9 3 1 230.20 224.46 14.03 o -8 3 1 334.79 335.35 12.05 o -7 3 1 6410.88 6149.76 82.15 o -6 3 1 1561.40 1646.55 41.86 o -5 3 1 229.48 223.49 9.90 o -4 3 1 732.50 660.15 17.58 o -3 3 1 4152.06 4107.45 45.85 o -2 3 1 6915.31 7563.23 54.25 o -1 3 1 41870.34 44550.85 443.87 o 0 3 1 3120.62 2836.52 31.25 o 1 3 1 5784.40 5636.65 46.12 o 2 3 1 14595.90 15013.94 80.11 o 3 3 1 196.27 254.49 7.54 o 4 3 1 642.97 579.12 17.15 o 5 3 1 273.35 297.19 9.59 o 6 3 1 359.51 319.78 11.56 o 7 3 1 3450.92 3357.38 62.25 o 8 3 1 1171.74 1287.74 33.16 o 9 3 1 598.93 608.46 19.56 o 10 3 1 58.23 45.30 13.78 o 11 3 1 114.25 74.76 15.73 o 12 3 1 21.32 -13.80 43.37 o 13 3 1 122.08 157.72 21.69 o -13 4 1 4.57 -11.83 45.35 o -12 4 1 61.51 79.88 17.97 o -11 4 1 25.95 23.97 15.98 o -10 4 1 897.29 820.71 25.95 o -9 4 1 0.04 -9.99 29.98 o -8 4 1 2595.50 2583.35 61.80 o -7 4 1 422.75 425.24 13.85 o -6 4 1 260.68 271.46 9.84 o -5 4 1 1139.51 1225.13 35.01 o -4 4 1 42.04 51.90 5.76 o -3 4 1 1312.79 1372.02 30.19 o -2 4 1 4509.64 4712.65 48.36 o -1 4 1 1037.17 1202.83 24.02 o 0 4 1 295.83 325.56 11.04 o 1 4 1 10756.76 11200.34 71.66 o 2 4 1 29971.36 30169.37 449.09 o 3 4 1 1513.21 1245.50 29.78 o 4 4 1 671.07 525.38 18.83 o 5 4 1 365.74 350.51 9.47 o 6 4 1 4942.36 4710.48 68.76 o 7 4 1 294.03 235.79 11.51 o 8 4 1 57.52 50.53 11.65 o 9 4 1 105.31 108.80 13.60 o 10 4 1 77.95 11.69 37.03 o 11 4 1 23.56 41.11 15.66 o 12 4 1 0.18 5.91 41.33 o 13 4 1 6.47 21.64 47.23 o -13 5 1 15.89 17.90 19.88 o -12 5 1 1.73 7.95 43.74 o -11 5 1 196.39 197.22 17.93 o -10 5 1 212.42 189.27 15.93 o -9 5 1 260.59 289.66 15.88 o -8 5 1 1053.92 997.27 31.46 o -7 5 1 2378.59 2321.54 58.72 o -6 5 1 101.41 157.00 9.70 o -5 5 1 64.08 69.19 7.70 o -4 5 1 1432.13 1333.57 35.99 o -3 5 1 2929.49 2665.50 43.04 o -2 5 1 7770.19 8509.49 70.61 o -1 5 1 373.86 513.62 14.78 o 0 5 1 938.53 1002.37 25.79 o 1 5 1 8417.94 8574.18 69.91 o 2 5 1 1501.33 1641.56 35.01 o 3 5 1 577.99 658.52 18.54 o 4 5 1 952.93 1102.08 24.23 o 5 5 1 436.46 370.81 11.29 o 6 5 1 422.74 412.92 15.16 o 7 5 1 373.37 417.49 13.35 o 8 5 1 224.09 223.33 13.37 o 9 5 1 1306.72 1342.90 40.57 o 10 5 1 353.37 268.58 17.40 o 11 5 1 106.47 104.65 17.45 o 12 5 1 20.58 0.00 19.46 o 13 5 1 33.76 35.21 48.90 o -13 6 1 22.79 39.59 19.80 o -12 6 1 65.20 51.58 19.83 o -11 6 1 0.01 -37.64 39.63 o -10 6 1 337.78 356.22 17.81 o -9 6 1 417.19 399.84 17.65 o -8 6 1 396.14 407.86 15.61 o -7 6 1 99.68 110.43 11.62 o -6 6 1 11.06 11.51 24.93 o -5 6 1 23.33 43.72 9.50 o -4 6 1 511.66 532.43 16.93 o -3 6 1 150.86 194.00 9.32 o -2 6 1 6934.06 6757.07 70.54 o -1 6 1 1612.41 1505.64 35.10 o 0 6 1 2099.53 2218.52 40.54 o 1 6 1 1182.97 1282.96 33.13 o 2 6 1 6873.54 6747.75 69.98 o 3 6 1 3409.58 3423.41 53.55 o 4 6 1 1.87 12.98 20.40 o 5 6 1 3.29 9.38 22.50 o 6 6 1 376.14 367.93 13.14 o 7 6 1 216.61 189.18 13.24 o 8 6 1 583.97 613.58 20.96 o 9 6 1 92.53 95.61 15.30 o 10 6 1 565.23 544.74 21.24 o 11 6 1 37.43 5.80 42.49 o 12 6 1 12.42 0.00 46.50 o -12 7 1 18.09 31.59 43.44 o -11 7 1 158.20 201.37 19.74 o -10 7 1 141.64 160.19 17.58 o -9 7 1 221.26 222.17 15.59 o -8 7 1 19.92 7.71 32.81 o -7 7 1 73.37 71.04 13.44 o -6 7 1 360.54 331.86 13.35 o -5 7 1 84.98 107.44 11.31 o -4 7 1 1436.44 1376.22 29.93 o -3 7 1 906.82 885.00 24.22 o -2 7 1 2193.03 2106.12 44.46 o -1 7 1 413.46 432.04 12.92 o 0 7 1 1538.58 1684.44 40.54 o 1 7 1 3728.55 3602.22 57.06 o 2 7 1 3314.27 3455.93 55.29 o 3 7 1 5.17 -5.53 18.42 o 4 7 1 2750.02 2759.86 55.57 o 5 7 1 173.28 158.15 11.17 o 6 7 1 18.81 -16.88 28.12 o 7 7 1 10.94 20.64 11.26 o 8 7 1 503.07 557.93 17.07 o 9 7 1 518.81 484.68 19.01 o 10 7 1 3.60 -22.98 42.11 o 11 7 1 137.55 127.15 19.26 o 12 7 1 35.83 29.03 19.35 o -12 8 1 2.14 15.71 47.13 o -11 8 1 3.43 17.54 17.54 o -10 8 1 96.28 93.36 17.50 o -9 8 1 903.00 892.80 26.99 o -8 8 1 16.39 15.36 34.56 o -7 8 1 209.03 190.58 13.33 o -6 8 1 28.04 24.63 11.37 o -5 8 1 911.90 965.70 30.12 o -4 8 1 415.71 401.25 13.07 o -3 8 1 651.82 529.38 16.72 o -2 8 1 179.92 174.04 9.25 o -1 8 1 174.92 186.41 9.24 o 0 8 1 311.61 320.68 11.06 o 1 8 1 1.04 3.69 22.12 o 2 8 1 70.94 132.68 9.22 o 3 8 1 9825.29 9671.91 101.46 o 4 8 1 18.43 16.66 24.07 o 5 8 1 276.86 283.72 12.98 o 6 8 1 543.32 531.60 16.84 o 7 8 1 349.95 341.13 16.88 o 8 8 1 155.33 196.11 15.09 o 9 8 1 9.56 43.65 15.18 o 10 8 1 34.34 -43.71 43.71 o 11 8 1 7.77 -1.92 45.85 o -11 9 1 1.00 -19.40 19.40 o -10 9 1 1.48 25.00 17.31 o -9 9 1 58.03 53.73 17.27 o -8 9 1 201.92 229.15 17.18 o -7 9 1 161.02 157.39 15.18 o -6 9 1 697.02 675.79 18.83 o -5 9 1 289.14 311.03 14.98 o -4 9 1 3065.89 3013.22 67.14 o -3 9 1 395.96 378.38 12.98 o -2 9 1 351.44 335.23 12.96 o -1 9 1 188.29 164.23 11.08 o 0 9 1 108.55 105.11 9.22 o 1 9 1 138.33 129.10 11.06 o 2 9 1 748.91 655.19 20.30 o 3 9 1 40.86 51.67 11.08 o 4 9 1 2912.46 2795.31 64.75 o 5 9 1 77.79 59.31 12.98 o 6 9 1 78.37 63.27 13.03 o 7 9 1 14.79 -13.10 14.96 o 8 9 1 682.36 674.57 20.62 o 9 9 1 55.74 81.56 17.07 o 10 9 1 18.70 26.56 43.64 o 11 9 1 11.53 38.12 47.66 o -11 10 1 24.02 36.67 48.25 o -10 10 1 109.68 93.84 19.15 o -9 10 1 48.69 57.38 17.22 o -8 10 1 69.43 30.34 37.93 o -7 10 1 73.45 66.29 15.16 o -6 10 1 42.18 31.91 13.14 o -5 10 1 1725.25 1799.35 43.06 o -4 10 1 375.03 355.83 14.91 o -3 10 1 511.42 589.27 18.52 o -2 10 1 37.24 44.46 11.11 o -1 10 1 480.97 528.11 16.63 o 0 10 1 139.20 151.27 11.06 o 1 10 1 260.32 254.51 12.90 o 2 10 1 2272.61 2191.30 57.22 o 3 10 1 1206.12 1162.36 33.25 o 4 10 1 111.98 116.53 12.94 o 5 10 1 281.09 285.61 14.84 o 6 10 1 71.95 65.11 14.87 o 7 10 1 660.83 697.93 20.58 o 8 10 1 90.34 26.22 41.20 o 9 10 1 52.14 -11.29 45.17 o 10 10 1 23.82 30.32 18.95 o -10 11 1 43.12 -1.92 51.64 o -9 11 1 37.48 39.97 19.03 o -8 11 1 0.75 30.30 39.77 o -7 11 1 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