#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/40/2014001.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_2014001_Fobs loop_ _publ_author_name 'Lu, Li-Ping' 'Yang, Pin' 'Qin, Shi-Dong' 'Zhu, Miao-Li' _publ_section_title ; Bis[1,1-dimethylbiguanide(1--)-\k^2^N^2^,N^5^]copper(II) monohydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m219 _journal_page_last m220 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 109.180 _cell_angle_gamma 90.000 _cell_length_a 30.5350 _cell_length_b 7.0550 _cell_length_c 13.7460 _exptl_crystal_F_000 1416.00 _reflns_d_resolution_high 0.7701 _[local]_cod_data_source_file gd1310Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' j276 in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 516.85 _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, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 43909.12 49897.03 157.81 o 6 0 0 34119.70 36307.51 403.62 o 8 0 0 32384.17 33976.84 163.88 o 10 0 0 11679.21 12384.74 528.04 o 12 0 0 45049.71 43621.21 525.01 o 14 0 0 3114.81 3984.60 169.94 o 16 0 0 27681.94 30365.51 233.67 o 18 0 0 2629.36 2889.06 133.53 o 20 0 0 13705.45 13134.31 179.05 o 22 0 0 1.50 27.31 42.49 o 24 0 0 8577.22 8233.22 273.13 o 26 0 0 1328.89 1374.73 91.04 o 28 0 0 2530.55 2497.58 88.01 o 30 0 0 993.20 840.62 91.04 o 34 0 0 556.62 540.18 154.77 o 36 0 0 3038.54 3165.22 194.22 o 1 1 0 9833.99 11280.09 1016.63 o 3 1 0 2867.94 3323.03 75.87 o 5 1 0 1101.14 1159.27 39.45 o 7 1 0 11.69 -12.14 39.45 o 9 1 0 3171.13 3168.26 191.19 o 11 1 0 3419.94 3514.22 182.08 o 13 1 0 662.13 719.23 60.69 o 15 1 0 710.34 852.76 63.73 o 17 1 0 5833.67 6178.71 324.72 o 19 1 0 182.81 188.15 78.90 o 21 1 0 2.88 27.31 81.94 o 23 1 0 617.03 515.90 118.35 o 25 1 0 1984.27 1799.59 188.15 o 27 1 0 1430.19 1180.51 157.81 o 29 1 0 1381.90 1043.95 176.01 o 31 1 0 736.64 509.83 130.49 o 33 1 0 23.86 -21.24 100.15 o 35 1 0 172.15 121.39 106.22 o 37 1 0 185.61 -3.03 367.20 o 0 2 0 267129.22 262021.63 19847.13 o 2 2 0 35362.93 39527.36 1802.63 o 4 2 0 63965.01 68642.56 1617.51 o 6 2 0 798.43 874.00 75.87 o 8 2 0 6404.64 5772.06 270.09 o 10 2 0 2569.41 3019.56 415.76 o 12 2 0 15047.87 14527.25 597.84 o 16 2 0 24815.06 25901.42 600.88 o 18 2 0 6299.55 6251.54 345.96 o 20 2 0 8857.36 8048.10 579.63 o 22 2 0 337.85 276.16 112.29 o 24 2 0 2206.32 1963.47 339.89 o 26 2 0 146.20 88.01 91.04 o 28 2 0 7744.86 8020.79 154.77 o 30 2 0 377.09 409.69 84.97 o 34 2 0 790.80 904.35 179.05 o 36 2 0 2563.38 2631.11 109.25 o 1 3 0 10418.88 10815.78 200.29 o 3 3 0 5848.15 5811.51 221.54 o 5 3 0 64.03 88.01 75.87 o 7 3 0 3028.36 2834.44 121.39 o 9 3 0 3435.59 3162.19 136.56 o 11 3 0 12979.96 13364.95 427.90 o 13 3 0 1966.07 2030.23 103.18 o 15 3 0 17518.35 17185.68 479.49 o 17 3 0 1376.76 1435.43 133.53 o 19 3 0 1107.34 1131.95 91.04 o 21 3 0 543.45 558.39 69.80 o 23 3 0 2925.13 2798.02 160.84 o 25 3 0 478.69 555.36 97.11 o 27 3 0 287.83 333.82 97.11 o 29 3 0 1530.60 1471.84 91.04 o 31 3 0 1706.38 1608.41 215.47 o 33 3 0 473.48 488.59 151.74 o 35 3 0 486.90 421.83 109.25 o 0 4 0 25420.04 26860.40 585.70 o 2 4 0 111.77 130.49 57.66 o 4 4 0 45675.31 44094.63 1490.05 o 6 4 0 7649.17 7125.55 394.51 o 8 4 0 3530.12 3562.77 88.01 o 10 4 0 214.57 306.51 51.59 o 12 4 0 9495.75 10011.58 339.89 o 14 4 0 4825.83 5149.94 209.40 o 16 4 0 11513.32 11610.88 352.03 o 18 4 0 4710.49 4685.62 145.67 o 20 4 0 1960.25 2012.03 103.18 o 22 4 0 110.07 169.94 103.18 o 24 4 0 371.49 430.93 94.08 o 26 4 0 14.49 172.98 100.15 o 28 4 0 2670.16 3013.49 118.35 o 30 4 0 671.61 649.43 112.29 o 32 4 0 1244.07 1295.83 100.15 o 1 5 0 5047.47 5004.27 163.88 o 3 5 0 5084.81 5268.29 251.88 o 5 5 0 143.52 179.05 63.73 o 7 5 0 1873.18 1796.56 78.90 o 9 5 0 2839.70 2773.74 118.35 o 11 5 0 3470.78 3444.42 191.19 o 13 5 0 10779.88 11753.51 194.22 o 15 5 0 3558.36 3665.95 130.49 o 17 5 0 1247.41 1477.91 66.76 o 19 5 0 686.95 725.30 84.97 o 21 5 0 3728.76 3854.11 257.95 o 23 5 0 124.18 206.36 194.22 o 25 5 0 310.05 449.14 91.04 o 27 5 0 1962.73 2090.93 145.67 o 29 5 0 998.70 1150.16 188.15 o 31 5 0 259.58 294.37 260.99 o 0 6 0 8693.91 8600.42 75.87 o 2 6 0 2907.42 3134.88 191.19 o 4 6 0 651.72 764.75 78.90 o 6 6 0 44.89 42.49 63.73 o 8 6 0 168.72 215.47 69.80 o 10 6 0 686.40 764.75 78.90 o 12 6 0 1528.57 1608.41 63.73 o 14 6 0 4539.00 4958.75 127.46 o 16 6 0 1336.28 1389.91 66.76 o 18 6 0 2195.60 2327.64 136.56 o 20 6 0 363.92 452.17 100.15 o 22 6 0 4389.49 4725.07 388.45 o 24 6 0 1330.95 1314.04 166.91 o 26 6 0 323.82 379.34 221.54 o 28 6 0 4.37 81.94 185.12 o 1 7 0 2280.60 2345.85 109.25 o 3 7 0 45.32 3.03 81.94 o 5 7 0 335.21 333.82 81.94 o 7 7 0 1204.60 1307.97 176.01 o 9 7 0 66.62 163.88 66.76 o 11 7 0 3032.56 2922.45 115.32 o 13 7 0 2059.30 2100.03 133.53 o 15 7 0 949.13 1056.09 109.25 o 17 7 0 253.46 264.02 115.32 o 19 7 0 894.73 998.43 157.81 o 21 7 0 3.47 48.56 112.29 o 23 7 0 653.76 494.66 139.60 o 0 8 0 541.72 521.97 75.87 o 2 8 0 3444.25 3717.54 188.15 o 4 8 0 408.34 500.73 148.70 o 6 8 0 1349.19 1483.98 97.11 o 8 8 0 1.23 -21.24 60.69 o 10 8 0 1042.27 1101.61 127.46 o 12 8 0 4.26 42.49 142.63 o 14 8 0 2694.60 2564.35 212.43 o 16 8 0 647.95 421.83 103.18 o 18 8 0 3005.83 2952.79 233.67 o 1 9 0 199.97 172.98 81.94 o 3 9 0 1.02 6.07 103.18 o 5 9 0 63.81 12.14 91.04 o 7 9 0 29.67 12.14 124.42 o -37 1 1 3904.50 3429.25 616.05 o -35 1 1 143.62 194.22 139.60 o -33 1 1 9660.10 10269.53 233.67 o -31 1 1 1.32 -81.94 109.25 o -29 1 1 10841.57 10433.40 391.48 o -27 1 1 401.98 312.58 66.76 o -25 1 1 8968.87 8982.80 270.09 o -23 1 1 0.86 57.66 145.67 o -21 1 1 3864.08 3568.84 215.47 o -19 1 1 94.82 118.35 57.66 o -17 1 1 18601.65 17143.19 849.72 o -15 1 1 852.05 992.36 94.08 o -13 1 1 68154.70 72718.20 4099.92 o -11 1 1 7645.13 7471.51 97.11 o -9 1 1 23815.17 24972.79 625.15 o -7 1 1 748.20 849.72 51.59 o -5 1 1 111.31 133.53 30.35 o -3 1 1 162.26 157.81 27.31 o -1 1 1 43883.45 50154.98 940.77 o 1 1 1 15319.12 17789.59 473.42 o 3 1 1 89207.20 108825.42 2876.92 o 5 1 1 8709.17 10084.41 336.86 o 7 1 1 63444.88 64870.39 1326.18 o 9 1 1 116.37 188.15 39.45 o 11 1 1 38698.11 40619.86 1596.27 o 13 1 1 11110.10 13741.26 619.08 o 15 1 1 62806.78 71194.77 2779.81 o 17 1 1 42.39 9.10 97.11 o 19 1 1 12902.71 13073.62 737.44 o 21 1 1 9.52 60.69 60.69 o 23 1 1 9167.73 8627.74 221.54 o 25 1 1 337.87 285.26 109.25 o 27 1 1 5108.88 4773.63 276.16 o 29 1 1 474.88 437.00 81.94 o 31 1 1 4801.02 4157.58 616.05 o 33 1 1 146.38 185.12 103.18 o 35 1 1 963.72 1068.22 154.77 o -36 2 1 59.05 166.91 130.49 o -34 2 1 1286.10 1165.34 100.15 o -32 2 1 290.21 446.11 163.88 o -30 2 1 45.27 -27.31 63.73 o -28 2 1 4708.71 4794.87 267.06 o -26 2 1 851.62 731.37 160.84 o -24 2 1 177.51 182.08 103.18 o -22 2 1 6226.28 5617.28 172.98 o -20 2 1 2117.33 2042.37 118.35 o -18 2 1 668.53 616.05 66.76 o -16 2 1 2180.26 2063.62 97.11 o -14 2 1 11558.19 12157.13 388.45 o -12 2 1 146.62 185.12 33.38 o -10 2 1 3549.30 3851.07 270.09 o -8 2 1 17600.24 16572.66 767.79 o -6 2 1 4283.23 4436.78 157.81 o -4 2 1 1447.33 1751.04 69.80 o -2 2 1 37342.58 39111.60 1848.15 o 0 2 1 35952.73 38592.66 1705.52 o 2 2 1 320.90 424.86 54.63 o 4 2 1 4506.77 4719.01 291.33 o 6 2 1 9138.50 8117.90 931.66 o 8 2 1 70.42 136.56 39.45 o 12 2 1 8300.79 7926.72 327.75 o 14 2 1 4801.75 4843.43 166.91 o 16 2 1 715.33 631.22 54.63 o 18 2 1 96.44 100.15 54.63 o 20 2 1 63.99 133.53 136.56 o 22 2 1 2095.02 2409.58 124.42 o 24 2 1 29.75 84.97 109.25 o 26 2 1 27.99 9.10 69.80 o 28 2 1 164.38 69.80 94.08 o 30 2 1 1145.61 743.51 336.86 o 32 2 1 193.03 127.46 172.98 o 34 2 1 2.35 -48.56 115.32 o -35 3 1 125.24 69.80 118.35 o -33 3 1 2421.77 2634.15 106.22 o -31 3 1 33.90 97.11 100.15 o -29 3 1 6659.60 6658.20 382.38 o -27 3 1 704.33 661.57 109.25 o -25 3 1 3114.78 3101.49 176.01 o -23 3 1 55.56 -36.42 148.70 o -21 3 1 6515.62 6360.79 561.43 o -19 3 1 3479.77 3505.11 242.78 o -17 3 1 4342.19 4257.73 88.01 o -15 3 1 20.01 -57.66 66.76 o -13 3 1 25067.16 23364.39 658.54 o -11 3 1 1280.74 1280.66 69.80 o -9 3 1 9665.12 8369.79 528.04 o -7 3 1 25.12 24.28 60.69 o -5 3 1 550.30 452.17 57.66 o -3 3 1 7460.96 7644.49 497.70 o -1 3 1 42083.14 43244.90 1420.25 o 1 3 1 312.70 306.51 27.31 o 3 3 1 47499.61 50722.48 1329.21 o 5 3 1 132.22 188.15 51.59 o 7 3 1 7541.24 7662.69 133.53 o 9 3 1 22.89 3.03 78.90 o 11 3 1 23749.02 22438.80 946.84 o 13 3 1 67.07 88.01 54.63 o 15 3 1 16697.87 16672.80 1386.87 o 17 3 1 3.68 -30.35 72.83 o 19 3 1 11965.72 12572.89 169.94 o 21 3 1 3255.82 3156.12 188.15 o 23 3 1 4711.62 4870.74 203.33 o 25 3 1 50.40 30.35 100.15 o 27 3 1 2145.67 2357.99 81.94 o 29 3 1 1.88 27.31 200.29 o 31 3 1 1693.96 1702.48 179.05 o 33 3 1 68.49 -6.07 166.91 o -34 4 1 63.46 78.90 194.22 o -32 4 1 1176.29 1131.95 115.32 o -30 4 1 2429.54 2685.74 309.54 o -28 4 1 1736.94 2030.23 127.46 o -26 4 1 1827.13 1878.50 221.54 o -24 4 1 2735.39 3025.63 188.15 o -22 4 1 5760.92 5759.92 264.02 o -20 4 1 3423.30 3189.50 139.60 o -18 4 1 1690.03 1672.14 84.97 o -16 4 1 2268.14 2015.06 72.83 o -14 4 1 7968.71 7781.05 206.36 o -12 4 1 6639.50 6803.87 118.35 o -10 4 1 1111.35 1098.57 91.04 o -8 4 1 3874.02 3611.33 191.19 o -6 4 1 8614.86 8994.94 455.21 o -4 4 1 806.52 846.69 42.49 o -2 4 1 6908.27 7031.47 267.06 o 0 4 1 41219.61 43044.61 1050.02 o 2 4 1 7955.30 7811.40 315.61 o 4 4 1 4323.74 4263.80 172.98 o 6 4 1 836.25 792.06 39.45 o 8 4 1 3771.94 3890.52 112.29 o 10 4 1 1740.08 1705.52 78.90 o 12 4 1 1991.20 1966.51 103.18 o 14 4 1 7661.75 8339.44 339.89 o 16 4 1 1251.04 1320.11 94.08 o 18 4 1 382.10 294.37 121.39 o 20 4 1 476.82 521.97 103.18 o 22 4 1 780.03 880.07 66.76 o 24 4 1 12.12 45.52 97.11 o 26 4 1 307.37 415.76 100.15 o 28 4 1 411.42 685.85 121.39 o 30 4 1 502.80 528.04 194.22 o 32 4 1 243.63 242.78 203.33 o -31 5 1 1188.77 1238.17 139.60 o -29 5 1 1218.82 1341.35 127.46 o -27 5 1 115.31 57.66 127.46 o -25 5 1 773.81 734.40 109.25 o -23 5 1 528.41 564.46 103.18 o -21 5 1 992.49 1110.71 109.25 o -19 5 1 2602.52 2934.58 84.97 o -17 5 1 1143.44 1189.61 78.90 o -15 5 1 3553.75 3732.72 109.25 o -13 5 1 4389.66 4321.46 136.56 o -11 5 1 3231.50 3526.36 78.90 o -9 5 1 3106.12 2977.07 260.99 o -7 5 1 4758.44 5022.48 224.57 o -5 5 1 629.84 688.88 97.11 o -3 5 1 4317.99 4045.30 306.51 o -1 5 1 3704.34 3981.57 94.08 o 1 5 1 2758.44 2710.01 115.32 o 3 5 1 11564.82 10190.62 934.70 o 5 5 1 1239.03 1198.72 118.35 o 7 5 1 4825.01 4518.71 145.67 o 9 5 1 1192.58 1210.86 121.39 o 11 5 1 2539.75 2591.66 148.70 o 13 5 1 107.96 97.11 75.87 o 15 5 1 2253.18 2330.67 106.22 o 17 5 1 1432.00 1535.57 112.29 o 19 5 1 3201.17 3514.22 154.77 o 21 5 1 2007.47 2215.35 136.56 o 23 5 1 306.27 367.20 124.42 o 25 5 1 592.33 655.50 182.08 o 27 5 1 1054.98 1068.23 191.19 o 29 5 1 557.94 518.94 151.74 o -28 6 1 781.51 825.45 236.71 o -26 6 1 1314.55 1502.19 88.01 o -24 6 1 2150.15 2151.62 333.82 o -22 6 1 3496.85 3277.51 221.54 o -20 6 1 997.02 1068.23 97.11 o -18 6 1 1124.50 1150.16 109.25 o -16 6 1 1592.59 1669.10 148.70 o -14 6 1 1116.39 1207.82 142.63 o -12 6 1 3509.31 3875.35 236.71 o -10 6 1 2308.34 2537.03 63.73 o -8 6 1 369.57 376.31 72.83 o -6 6 1 3631.30 3796.45 197.26 o -4 6 1 1645.95 1681.24 109.25 o -2 6 1 1900.53 2039.34 224.57 o 0 6 1 10392.03 10700.46 209.40 o 2 6 1 5925.00 5954.14 276.16 o 4 6 1 2400.42 2543.10 136.56 o 6 6 1 61.11 91.04 66.76 o 8 6 1 1823.85 2057.55 188.15 o 10 6 1 1405.59 1526.47 106.22 o 12 6 1 574.09 555.36 109.25 o 14 6 1 3344.54 3417.11 260.99 o 16 6 1 362.04 467.35 176.01 o 18 6 1 263.17 200.29 75.87 o 20 6 1 523.00 500.73 151.74 o 22 6 1 12.16 -18.21 97.11 o 24 6 1 55.22 66.76 100.15 o 26 6 1 276.08 297.40 176.01 o -23 7 1 693.09 443.07 355.06 o -21 7 1 166.68 127.46 91.04 o -19 7 1 640.36 643.36 157.81 o -17 7 1 138.20 88.01 112.29 o -15 7 1 6381.36 6630.89 209.40 o -13 7 1 792.97 840.62 115.32 o -11 7 1 3750.37 3659.88 254.92 o -9 7 1 299.04 279.20 57.66 o -7 7 1 4337.44 4297.18 176.01 o -5 7 1 41.62 30.35 109.25 o -3 7 1 2319.69 2482.41 209.40 o -1 7 1 75.35 112.29 69.80 o 1 7 1 3082.66 3298.75 169.94 o 3 7 1 1224.25 1326.18 69.80 o 5 7 1 1246.24 1526.47 133.53 o 7 7 1 1925.22 2045.41 154.77 o 9 7 1 2459.19 2834.44 109.25 o 11 7 1 39.26 57.66 97.11 o 13 7 1 570.34 685.85 91.04 o 15 7 1 200.74 151.74 57.66 o 17 7 1 1548.33 1660.00 191.19 o 19 7 1 127.72 60.69 66.76 o 21 7 1 1165.54 1147.13 139.60 o 23 7 1 4.20 24.28 197.26 o -16 8 1 197.11 212.43 97.11 o -14 8 1 29.99 45.52 75.87 o -12 8 1 537.09 376.31 81.94 o -10 8 1 936.44 943.80 106.22 o -8 8 1 405.22 443.07 142.63 o -6 8 1 36.77 -12.14 75.87 o -4 8 1 563.62 582.67 97.11 o -2 8 1 2014.21 1936.16 78.90 o 0 8 1 357.24 391.48 84.97 o 2 8 1 950.90 858.83 127.46 o 4 8 1 1185.34 1201.75 63.73 o 6 8 1 253.40 309.54 112.29 o 8 8 1 40.60 42.49 81.94 o 10 8 1 445.35 491.63 163.88 o 12 8 1 401.45 467.35 75.87 o 14 8 1 81.97 24.28 142.63 o 16 8 1 209.76 248.85 160.84 o -7 9 1 1445.96 1174.44 160.84 o -5 9 1 21.08 -18.21 81.94 o -3 9 1 1786.63 1763.18 227.60 o -1 9 1 17.14 48.56 106.22 o 1 9 1 2162.91 2042.37 206.36 o 3 9 1 446.64 339.89 75.87 o 5 9 1 674.27 625.15 163.88 o -36 0 2 350.12 176.01 151.74 o -34 0 2 3667.76 3016.52 588.74 o -32 0 2 345.99 333.82 136.56 o -30 0 2 8938.07 7826.57 667.64 o -28 0 2 3885.30 3238.06 394.51 o -26 0 2 12452.87 12873.32 185.12 o -24 0 2 6.12 124.42 91.04 o -22 0 2 65346.50 70305.59 406.65 o -20 0 2 217.03 318.65 75.87 o -18 0 2 19786.48 20727.21 145.67 o -16 0 2 481.87 476.45 127.46 o -14 0 2 70003.88 73212.86 282.23 o -10 0 2 41731.50 40182.86 597.84 o -8 0 2 1880.45 1839.05 54.63 o -6 0 2 15629.13 15006.74 57.66 o -4 0 2 46451.24 51997.06 694.95 o -2 0 2 54213.79 67659.30 160.84 o 0 0 2 30886.19 40328.53 1080.36 o 2 0 2 50612.02 61319.75 191.19 o 4 0 2 1872.83 2142.52 78.90 o 6 0 2 9256.45 11000.90 619.08 o 8 0 2 2612.53 2439.92 69.80 o 10 0 2 20062.94 18187.14 309.54 o 12 0 2 2296.99 3095.42 151.74 o 14 0 2 68457.59 76702.80 634.26 o 16 0 2 36.15 -30.35 60.69 o 18 0 2 5644.35 4819.15 133.53 o 20 0 2 68.02 245.81 106.22 o 22 0 2 6022.78 5966.28 176.01 o 24 0 2 4580.73 4002.81 121.39 o 26 0 2 1230.33 1326.18 157.81 o 28 0 2 376.09 534.11 142.63 o 30 0 2 1730.79 1690.34 130.49 o 32 0 2 153.68 257.95 169.94 o 34 0 2 6835.86 5052.83 880.07 o -37 1 2 19.75 136.56 115.32 o -35 1 2 138.12 63.73 127.46 o -33 1 2 296.53 130.49 57.66 o -31 1 2 206.99 203.33 91.04 o -29 1 2 44.03 -30.35 109.25 o -27 1 2 2186.00 2209.28 118.35 o -25 1 2 603.13 534.11 78.90 o -23 1 2 46.70 109.25 100.15 o -21 1 2 4076.65 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