#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2012798.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_2012798_Fobs loop_ _publ_author_name 'Kim, Chong-Hyeak' 'Lee, Sueg-Geun' _publ_section_title ; Diaquabis(1,3-propanediamine-\k^2^N,N')nickel(II) bis(sulfanilate) ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m421 _journal_page_last m423 _journal_volume 58 _journal_year 2002 _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 93.841 _cell_angle_gamma 90.000 _cell_length_a 8.6079 _cell_length_b 8.9177 _cell_length_c 16.7167 _exptl_crystal_F_000 620.00 _reflns_d_resolution_high 0.7697 _[local]_cod_data_source_file de1184Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 158.62 _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 1 0 0 4167.27 3952.48 16.52 o 2 0 0 3171.95 3005.22 26.30 o 3 0 0 2829.94 2635.53 29.43 o 4 0 0 2627.72 2655.47 34.90 o 5 0 0 1064.66 941.80 23.67 o 6 0 0 5565.70 5546.63 65.65 o 7 0 0 859.42 904.08 29.03 o 8 0 0 1.62 1.40 1.13 o 9 0 0 260.10 254.28 10.31 o 10 0 0 428.86 434.69 16.94 o 11 0 0 13.74 10.52 2.05 o 1 1 0 35.98 38.52 0.74 o 2 1 0 210.38 217.08 10.53 o 3 1 0 81.45 77.68 2.23 o 4 1 0 10.47 13.76 0.57 o 5 1 0 169.63 186.58 4.86 o 6 1 0 226.70 212.55 12.80 o 7 1 0 341.99 319.94 8.76 o 8 1 0 62.96 58.68 1.55 o 9 1 0 51.76 50.42 1.58 o 10 1 0 1.52 3.08 1.20 o 11 1 0 62.04 69.23 2.05 o 0 2 0 20357.34 20745.57 93.14 o 1 2 0 1119.11 1097.05 34.73 o 2 2 0 54.68 61.26 2.58 o 3 2 0 213.92 241.41 9.52 o 4 2 0 2829.00 2752.55 36.94 o 5 2 0 3329.01 3160.35 44.30 o 6 2 0 3008.69 2929.99 47.51 o 7 2 0 76.07 73.32 3.10 o 8 2 0 48.17 44.69 2.01 o 9 2 0 143.43 140.79 5.21 o 10 2 0 343.46 374.09 15.59 o 1 3 0 2193.39 2252.68 69.16 o 2 3 0 1379.44 1475.19 22.99 o 3 3 0 1.04 4.97 0.65 o 4 3 0 1716.67 1747.40 30.98 o 5 3 0 18.16 27.86 1.27 o 6 3 0 309.38 298.77 10.34 o 7 3 0 15.03 15.93 1.44 o 8 3 0 3.00 3.27 1.27 o 9 3 0 80.56 84.18 3.19 o 10 3 0 8.05 11.22 1.66 o 0 4 0 8.36 24.58 0.96 o 1 4 0 127.15 96.87 2.75 o 2 4 0 2240.69 2466.46 34.29 o 3 4 0 827.86 819.75 21.34 o 4 4 0 3730.60 3825.43 50.03 o 5 4 0 2386.29 2469.51 42.36 o 6 4 0 705.16 778.50 25.98 o 7 4 0 84.66 81.67 2.75 o 8 4 0 206.26 201.60 7.01 o 9 4 0 205.56 188.39 8.67 o 10 4 0 98.97 106.40 3.85 o 1 5 0 2127.04 2069.23 32.98 o 2 5 0 1165.10 1182.26 26.97 o 3 5 0 1050.00 1078.36 25.95 o 4 5 0 2491.81 2382.87 42.35 o 5 5 0 143.60 122.95 5.48 o 6 5 0 365.55 357.44 13.20 o 7 5 0 481.21 498.07 24.74 o 8 5 0 27.46 23.49 1.70 o 9 5 0 72.26 74.50 3.23 o 10 5 0 30.28 31.70 2.31 o 0 6 0 3636.77 3575.14 50.12 o 1 6 0 658.02 599.45 14.81 o 2 6 0 1496.52 1586.64 34.08 o 3 6 0 253.56 243.26 9.54 o 4 6 0 298.35 325.39 11.56 o 5 6 0 71.78 82.18 3.54 o 6 6 0 390.22 380.27 13.95 o 7 6 0 343.74 331.79 13.18 o 8 6 0 111.42 116.59 4.42 o 9 6 0 173.85 178.47 8.75 o 1 7 0 802.13 840.64 24.50 o 2 7 0 1179.72 1177.92 32.40 o 3 7 0 63.88 67.83 2.36 o 4 7 0 839.20 794.53 28.43 o 5 7 0 30.83 32.88 1.79 o 6 7 0 201.90 197.49 9.16 o 7 7 0 13.86 13.23 1.62 o 8 7 0 0.02 0.31 1.40 o 0 8 0 260.82 275.56 10.84 o 1 8 0 352.08 375.33 9.55 o 2 8 0 573.23 557.35 24.80 o 3 8 0 828.48 835.87 29.33 o 4 8 0 443.19 423.53 15.55 o 5 8 0 23.18 26.85 1.79 o 6 8 0 395.61 421.20 16.36 o 7 8 0 170.33 160.87 7.44 o 8 8 0 92.69 93.93 4.33 o 1 9 0 137.41 131.22 4.13 o 2 9 0 511.79 468.68 17.02 o 3 9 0 0.01 1.48 1.18 o 4 9 0 226.97 220.26 9.42 o 5 9 0 6.72 6.50 1.66 o 6 9 0 0.26 2.53 1.40 o 7 9 0 0.29 -1.48 1.48 o 0 10 0 38.29 39.57 2.14 o 1 10 0 17.87 18.36 1.20 o 2 10 0 725.37 700.15 31.55 o 3 10 0 509.48 507.12 18.81 o 4 10 0 369.45 335.83 14.81 o 5 10 0 1.19 2.27 1.40 o 1 11 0 54.98 61.85 3.65 o 2 11 0 0.03 2.62 1.40 o 3 11 0 130.56 132.79 6.82 o -11 1 1 28.02 27.52 1.57 o -10 1 1 0.81 2.28 1.06 o -9 1 1 601.20 643.26 20.29 o -8 1 1 853.76 822.50 20.99 o -7 1 1 3112.90 2904.03 60.60 o -6 1 1 44.87 58.37 1.29 o -5 1 1 78.43 98.98 7.68 o -4 1 1 682.45 681.16 12.34 o -3 1 1 7645.61 7287.87 38.97 o -2 1 1 2025.93 1870.50 15.03 o -1 1 1 574.62 516.60 12.63 o 0 1 1 182.81 130.66 2.08 o 1 1 1 8038.27 8479.39 64.39 o 2 1 1 4898.89 4967.09 27.14 o 3 1 1 8792.16 8492.83 171.11 o 4 1 1 94.18 99.86 2.93 o 5 1 1 50.02 57.50 2.21 o 6 1 1 2207.20 2104.04 31.57 o 7 1 1 1801.30 1676.06 32.14 o 8 1 1 579.30 557.40 17.67 o 9 1 1 14.09 18.25 1.20 o 10 1 1 15.40 15.59 1.46 o 11 1 1 85.51 98.60 4.04 o -11 2 1 9.04 13.88 2.05 o -10 2 1 97.46 106.37 3.06 o -9 2 1 132.95 131.75 6.69 o -8 2 1 0.21 -0.35 1.31 o -7 2 1 1.91 0.74 1.05 o -6 2 1 823.39 814.58 24.60 o -5 2 1 30.79 28.74 1.18 o -4 2 1 40.27 56.91 2.58 o -3 2 1 77.58 84.72 3.42 o -2 2 1 31.28 46.26 1.57 o -1 2 1 1663.24 1833.21 36.06 o 0 2 1 11381.14 12308.77 948.12 o 1 2 1 43.56 32.27 2.06 o 2 2 1 263.71 296.74 9.40 o 3 2 1 28.31 20.45 0.79 o 4 2 1 701.61 741.76 19.23 o 5 2 1 225.53 210.30 8.13 o 6 2 1 200.99 188.97 7.64 o 7 2 1 2.57 5.76 1.05 o 8 2 1 431.89 394.29 14.80 o 9 2 1 61.36 60.34 2.67 o 10 2 1 47.41 44.68 2.53 o -10 3 1 45.21 49.13 2.58 o -9 3 1 349.03 349.37 14.06 o -8 3 1 511.35 519.70 24.84 o -7 3 1 59.11 66.90 3.10 o -6 3 1 136.19 144.75 6.26 o -5 3 1 339.92 308.96 14.77 o -4 3 1 2579.34 2440.91 36.53 o -3 3 1 7348.84 7697.67 62.79 o -2 3 1 6671.93 7507.69 57.13 o -1 3 1 2665.25 3034.38 66.52 o 0 3 1 1144.45 1121.34 20.67 o 1 3 1 2127.37 2201.96 44.60 o 2 3 1 4940.45 5181.58 47.52 o 3 3 1 980.89 994.45 20.83 o 4 3 1 7.56 9.78 0.83 o 5 3 1 765.94 770.32 22.59 o 6 3 1 359.96 354.66 17.05 o 7 3 1 1322.68 1319.17 35.28 o 8 3 1 495.01 463.56 16.01 o 9 3 1 53.33 49.36 2.75 o 10 3 1 1.97 0.48 1.48 o -10 4 1 110.20 117.01 4.37 o -9 4 1 32.12 35.37 2.23 o -8 4 1 23.80 24.36 1.70 o -7 4 1 464.85 428.62 15.21 o -6 4 1 537.14 458.31 20.66 o -5 4 1 29.48 34.02 1.44 o -4 4 1 1471.38 1456.53 30.17 o -3 4 1 1116.08 1157.48 25.72 o -2 4 1 212.59 242.02 11.27 o -1 4 1 233.50 277.98 20.43 o 0 4 1 325.82 364.91 9.03 o 1 4 1 229.01 211.21 5.66 o 2 4 1 1125.03 1276.74 24.70 o 3 4 1 169.72 164.02 6.54 o 4 4 1 66.55 72.33 3.02 o 5 4 1 612.79 621.88 21.48 o 6 4 1 1518.40 1545.37 35.77 o 7 4 1 109.20 100.00 4.46 o 8 4 1 235.76 244.47 8.77 o 9 4 1 121.19 127.19 5.90 o 10 4 1 15.87 15.15 1.83 o -10 5 1 10.16 9.73 1.79 o -9 5 1 223.93 233.52 9.55 o -8 5 1 297.36 295.96 12.29 o -7 5 1 473.55 499.97 24.16 o -6 5 1 200.13 190.99 7.76 o -5 5 1 735.88 735.02 25.03 o -4 5 1 61.22 62.07 2.67 o -3 5 1 1191.13 1209.46 27.87 o -2 5 1 542.73 517.25 18.22 o -1 5 1 2409.06 2398.88 59.72 o 0 5 1 1441.33 1440.95 20.33 o 1 5 1 2502.80 2446.27 26.85 o 2 5 1 1366.49 1345.66 28.78 o 3 5 1 150.33 142.53 5.26 o 4 5 1 246.59 226.13 9.05 o 5 5 1 522.81 576.95 22.24 o 6 5 1 463.76 456.61 15.13 o 7 5 1 701.58 678.30 28.93 o 8 5 1 340.36 344.31 13.58 o 9 5 1 16.57 17.42 1.83 o 10 5 1 23.33 21.48 2.31 o -9 6 1 52.11 57.35 2.62 o -8 6 1 24.22 27.37 1.92 o -7 6 1 394.05 392.97 14.87 o -6 6 1 100.76 103.56 4.77 o -5 6 1 882.39 882.89 29.89 o -4 6 1 834.55 914.38 27.54 o -3 6 1 3.46 7.72 1.05 o -2 6 1 516.09 516.03 19.31 o -1 6 1 2013.32 2075.23 27.25 o 0 6 1 1.58 1.14 0.81 o 1 6 1 1248.87 1188.09 20.74 o 2 6 1 130.25 132.50 5.87 o 3 6 1 534.83 577.86 21.87 o 4 6 1 194.83 183.97 7.89 o 5 6 1 166.05 171.47 7.23 o 6 6 1 121.12 130.56 5.64 o 7 6 1 0.17 1.61 1.31 o 8 6 1 29.69 31.04 2.01 o 9 6 1 14.85 13.88 1.92 o -8 7 1 36.94 34.85 2.10 o -7 7 1 398.43 413.01 16.01 o -6 7 1 493.21 531.97 25.88 o -5 7 1 416.31 423.14 15.28 o -4 7 1 314.33 362.51 12.84 o -3 7 1 396.85 414.93 14.01 o -2 7 1 3.19 3.45 1.09 o -1 7 1 715.97 767.72 18.29 o 0 7 1 955.16 1005.12 32.34 o 1 7 1 456.96 442.77 14.21 o 2 7 1 425.33 399.03 20.07 o 3 7 1 1159.39 1173.48 33.06 o 4 7 1 632.98 578.32 24.66 o 5 7 1 754.14 745.57 29.85 o 6 7 1 62.28 60.25 2.27 o 7 7 1 77.83 84.61 3.63 o 8 7 1 68.18 66.19 3.10 o -8 8 1 0.01 1.05 1.40 o -7 8 1 115.27 118.68 4.50 o -6 8 1 39.68 47.08 2.18 o -5 8 1 98.74 90.25 3.50 o -4 8 1 0.12 -1.18 1.18 o -3 8 1 84.40 78.17 3.15 o -2 8 1 118.99 119.59 4.33 o -1 8 1 122.85 123.57 3.30 o 0 8 1 495.49 466.52 43.40 o 1 8 1 808.25 786.38 20.34 o 2 8 1 0.97 2.36 1.22 o 3 8 1 592.77 589.43 26.35 o 4 8 1 131.27 118.11 4.73 o 5 8 1 62.60 67.77 2.80 o 6 8 1 47.55 47.26 2.36 o 7 8 1 38.10 37.42 2.14 o 8 8 1 51.73 59.62 3.19 o -7 9 1 10.30 10.87 1.70 o -6 9 1 101.57 104.09 5.46 o -5 9 1 597.18 580.49 20.12 o -4 9 1 422.80 413.43 15.49 o -3 9 1 291.84 279.31 10.49 o -2 9 1 25.82 25.63 1.79 o -1 9 1 841.46 893.15 23.05 o 0 9 1 243.75 240.82 7.01 o 1 9 1 53.27 51.36 6.20 o 2 9 1 287.90 268.40 10.23 o 3 9 1 292.06 274.57 10.27 o 4 9 1 448.46 398.57 15.63 o 5 9 1 603.52 586.06 20.92 o 6 9 1 1.94 1.92 1.40 o -5 10 1 37.43 33.75 2.31 o -4 10 1 47.97 42.02 2.36 o -3 10 1 6.76 5.98 1.48 o -2 10 1 195.26 187.56 7.97 o -1 10 1 88.16 102.00 5.33 o 0 10 1 32.45 33.07 1.39 o 1 10 1 2.29 2.42 0.99 o 2 10 1 43.82 46.95 2.36 o 3 10 1 28.86 32.48 2.14 o 4 10 1 5.72 6.07 1.48 o 5 10 1 5.36 3.19 1.57 o -3 11 1 7.12 5.11 1.70 o -2 11 1 20.11 21.48 1.92 o -1 11 1 621.40 642.11 15.80 o 0 11 1 270.95 270.86 7.82 o 1 11 1 143.94 147.16 4.13 o 2 11 1 23.89 27.68 2.18 o 3 11 1 30.38 35.02 2.27 o -11 0 2 164.76 181.27 9.02 o -10 0 2 26.79 26.02 1.88 o -9 0 2 2.23 5.41 1.35 o -8 0 2 590.89 567.76 24.50 o -7 0 2 83.51 79.42 3.32 o -6 0 2 5475.64 5153.98 62.43 o -5 0 2 272.94 238.16 8.28 o -4 0 2 1716.90 1695.70 27.40 o -3 0 2 1446.49 1541.22 22.49 o -2 0 2 11992.10 10800.78 60.90 o -1 0 2 25158.73 22231.04 477.75 o 0 0 2 7735.88 7717.86 25.50 o 1 0 2 2844.13 3023.77 16.92 o 2 0 2 15451.64 13554.35 74.87 o 3 0 2 7.11 5.46 0.57 o 4 0 2 13790.95 12459.97 89.86 o 5 0 2 1195.64 1052.52 25.46 o 6 0 2 300.69 310.94 10.92 o 7 0 2 339.47 313.98 12.06 o 8 0 2 251.08 240.62 9.22 o 9 0 2 846.03 823.38 31.83 o 10 0 2 405.08 427.65 16.88 o 11 0 2 1.47 1.75 1.66 o -11 1 2 7.69 7.40 1.23 o -10 1 2 47.71 46.45 1.68 o -9 1 2 17.27 18.50 1.20 o -8 1 2 7.37 6.68 1.31 o -7 1 2 390.77 368.70 9.38 o -6 1 2 18.81 16.17 0.83 o -5 1 2 1.35 0.96 0.74 o -4 1 2 68.26 61.14 2.74 o -3 1 2 267.44 279.74 7.02 o -2 1 2 296.00 292.77 6.02 o -1 1 2 474.50 487.01 7.46 o 0 1 2 1399.85 1587.11 25.02 o 1 1 2 287.93 347.38 8.30 o 2 1 2 226.20 252.88 5.86 o 3 1 2 19.46 13.38 0.51 o 4 1 2 481.55 524.92 34.81 o 5 1 2 38.63 30.13 1.07 o 6 1 2 83.21 77.59 2.04 o 7 1 2 0.32 0.44 0.80 o 8 1 2 24.61 24.79 1.14 o 9 1 2 4.25 1.54 0.97 o 10 1 2 26.70 27.00 2.93 o 11 1 2 1.68 1.40 1.20 o -11 2 2 303.29 327.00 13.99 o -10 2 2 89.82 86.07 4.63 o -9 2 2 31.69 35.41 2.01 o -8 2 2 221.71 232.38 9.69 o -7 2 2 377.69 370.31 13.13 o -6 2 2 1495.25 1462.68 33.59 o -5 2 2 1425.04 1311.59 28.11 o -4 2 2 2.51 2.84 0.61 o -3 2 2 43.43 38.31 1.57 o -2 2 2 12475.59 13599.33 74.87 o -1 2 2 5611.52 6100.70 410.46 o 0 2 2 5223.41 5995.29 303.29 o 1 2 2 195.55 149.56 4.60 o 2 2 2 615.80 613.84 13.87 o 3 2 2 1178.46 1056.08 20.23 o 4 2 2 9069.95 8499.78 71.75 o 5 2 2 3907.62 3695.60 48.43 o 6 2 2 17.25 19.60 1.27 o 7 2 2 80.29 73.46 3.15 o 8 2 2 2.83 2.23 1.13 o 9 2 2 585.89 517.95 18.59 o 10 2 2 257.09 272.90 12.36 o -10 3 2 37.31 39.87 2.31 o -9 3 2 34.84 30.74 2.01 o -8 3 2 84.13 102.96 4.28 o -7 3 2 676.44 629.12 24.83 o -6 3 2 48.63 49.99 2.01 o -5 3 2 1211.29 1211.41 28.18 o -4 3 2 0.31 0.96 0.74 o -3 3 2 180.66 297.59 11.96 o -2 3 2 3155.03 3271.53 35.69 o -1 3 2 3195.27 3587.11 139.73 o 0 3 2 3582.90 3896.26 75.09 o 1 3 2 2191.16 2192.57 19.87 o 2 3 2 122.03 129.25 4.96 o 3 3 2 518.80 474.19 14.88 o 4 3 2 240.83 241.48 8.49 o 5 3 2 65.27 58.72 1.62 o 6 3 2 8.33 7.94 1.22 o 7 3 2 24.17 17.12 1.44 o 8 3 2 39.70 49.83 2.18 o 9 3 2 1.10 3.14 1.53 o 10 3 2 64.00 64.70 2.88 o -10 4 2 128.04 138.21 6.47 o -9 4 2 1.16 4.71 1.57 o -8 4 2 246.66 247.25 10.09 o -7 4 2 630.66 610.93 25.27 o -6 4 2 743.41 735.68 25.38 o -5 4 2 1446.05 1425.18 31.50 o -4 4 2 210.99 215.39 8.17 o -3 4 2 137.60 161.42 5.92 o -2 4 2 1891.48 2050.77 31.31 o -1 4 2 2387.28 2268.58 67.39 o 0 4 2 3367.46 3461.92 29.00 o 1 4 2 1574.39 1536.78 22.07 o 2 4 2 1013.68 1027.41 22.85 o 3 4 2 1994.27 2020.12 33.83 o 4 4 2 1191.71 1184.25 27.14 o 5 4 2 1097.44 1100.44 28.72 o 6 4 2 235.69 230.53 8.78 o 7 4 2 81.99 81.40 4.20 o 8 4 2 51.85 61.46 3.01 o 9 4 2 311.79 323.04 13.48 o 10 4 2 80.99 86.40 3.36 o -10 5 2 0.03 0.31 1.48 o -9 5 2 31.03 34.10 2.10 o -8 5 2 18.58 23.22 1.75 o -7 5 2 38.80 41.53 1.88 o -6 5 2 245.15 258.56 10.40 o -5 5 2 500.50 519.53 21.35 o -4 5 2 6.54 13.44 1.09 o -3 5 2 341.10 313.85 14.86 o -2 5 2 1861.40 2029.14 34.99 o -1 5 2 14.19 32.91 0.85 o 0 5 2 3966.77 4088.90 57.55 o 1 5 2 332.28 293.27 11.61 o 2 5 2 1114.85 1187.09 27.32 o 3 5 2 1094.50 1051.78 27.14 o 4 5 2 289.52 294.39 10.43 o 5 5 2 898.18 870.81 27.31 o 6 5 2 930.46 960.69 30.18 o 7 5 2 26.26 24.01 1.66 o 8 5 2 113.03 113.14 5.95 o 9 5 2 72.84 70.26 4.46 o -9 6 2 0.92 0.92 1.53 o -8 6 2 157.42 149.08 6.00 o -7 6 2 206.31 235.81 9.20 o -6 6 2 701.18 715.45 27.96 o -5 6 2 374.99 372.15 12.90 o -4 6 2 631.07 696.14 24.30 o -3 6 2 786.48 695.93 24.16 o -2 6 2 611.24 568.23 20.74 o -1 6 2 560.48 536.88 30.17 o 0 6 2 701.68 720.28 16.00 o 1 6 2 2322.11 2438.22 30.26 o 2 6 2 326.04 297.66 10.75 o 3 6 2 1147.03 1131.07 30.18 o 4 6 2 236.13 247.02 9.70 o 5 6 2 3.22 3.93 1.18 o 6 6 2 496.77 474.22 22.98 o 7 6 2 374.71 385.96 15.13 o 8 6 2 308.58 326.52 13.21 o 9 6 2 232.78 255.20 11.48 o -8 7 2 11.10 9.43 1.48 o -7 7 2 10.85 11.17 1.61 o -6 7 2 45.58 42.19 2.05 o -5 7 2 38.17 34.59 1.88 o -3 7 2 419.47 437.66 21.20 o -2 7 2 882.75 857.72 28.28 o -1 7 2 398.25 417.81 16.49 o 0 7 2 2903.24 3028.92 108.68 o 1 7 2 25.89 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