#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:28:51 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181242 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/20/2232007.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_2232007_Fobs loop_ _publ_author_name 'Prabhu, M.' 'Parthipan, K.' 'Ramu, A.' 'Chakkaravarthi, G.' 'Rajagopal, G.' _publ_section_title ; (E)-N'-(3-Bromo-5-chloro-2-hydroxybenzylidene)nicotinohydrazide ; _journal_coeditor_code NG5231 _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2716 _journal_volume 67 _journal_year 2011 _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 122.685 _cell_angle_gamma 90.000 _cell_length_a 18.2217 _cell_length_b 7.4666 _cell_length_c 23.6916 _exptl_crystal_F_000 1408.00 _reflns_d_resolution_high 0.7033 _cod_data_source_file ng5231Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' ACR1 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 346.06 _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 2 0 0 184.96 142.76 4.10 o 3 0 0 2710.51 2916.29 38.34 o 4 0 0 4164.84 4469.24 57.73 o 5 0 0 309.24 375.34 12.16 o 6 0 0 21108.84 19783.61 271.35 o 7 0 0 995.51 901.76 21.87 o 8 0 0 4164.04 4033.94 62.64 o 9 0 0 141.46 150.49 14.86 o 10 0 0 8328.59 8270.73 121.23 o 11 0 0 3535.93 3798.84 63.61 o 12 0 0 479.68 450.45 22.93 o 13 0 0 1742.29 1717.23 42.44 o 14 0 0 5338.77 5013.41 95.53 o 15 0 0 8.64 71.65 33.40 o 16 0 0 2559.92 2442.11 75.69 o 17 0 0 152.40 88.49 39.94 o 18 0 0 2222.81 2077.47 75.89 o 19 0 0 1432.73 1508.24 88.94 o 20 0 0 143.46 142.73 109.66 o 21 0 0 174.48 67.80 68.19 o 1 1 0 49.40 45.75 4.00 o 2 1 0 3162.97 3121.04 30.31 o 3 1 0 9012.49 9090.97 84.13 o 4 1 0 3898.86 3724.87 36.37 o 5 1 0 1392.28 1335.05 14.94 o 6 1 0 9.12 27.07 5.66 o 7 1 0 8177.99 8218.54 75.44 o 8 1 0 70.95 41.47 8.40 o 9 1 0 34.66 61.36 9.73 o 10 1 0 56.44 50.45 10.94 o 11 1 0 4938.90 4584.14 50.12 o 12 1 0 894.44 942.58 20.99 o 13 1 0 463.00 438.17 19.23 o 14 1 0 106.53 89.51 19.91 o 15 1 0 61.84 58.28 22.26 o 16 1 0 144.65 166.15 40.91 o 17 1 0 823.90 860.67 36.89 o 18 1 0 650.53 723.66 38.39 o 19 1 0 42.74 62.01 37.18 o 20 1 0 44.44 33.68 44.14 o 21 1 0 68.33 70.39 56.28 o 0 2 0 2045.56 1998.07 35.24 o 1 2 0 23043.89 24241.76 264.54 o 2 2 0 38186.16 38639.47 392.77 o 3 2 0 1262.23 1351.43 26.46 o 4 2 0 17543.37 17519.54 170.03 o 5 2 0 1729.49 1835.87 22.65 o 6 2 0 4498.29 4707.15 49.69 o 7 2 0 1934.72 2103.28 23.21 o 8 2 0 2624.12 2539.51 27.46 o 9 2 0 301.70 309.56 12.31 o 10 2 0 445.47 489.97 14.41 o 11 2 0 163.94 167.95 13.06 o 12 2 0 15.32 22.20 13.98 o 13 2 0 7108.17 6896.06 85.87 o 14 2 0 3027.73 2856.19 50.51 o 15 2 0 82.87 36.62 23.13 o 16 2 0 47.24 62.33 28.46 o 17 2 0 104.21 131.18 30.25 o 18 2 0 95.76 116.55 36.20 o 19 2 0 238.24 206.06 45.37 o 20 2 0 38.45 -36.61 45.83 o 21 2 0 0.01 -55.67 55.67 o 1 3 0 926.00 897.69 16.18 o 2 3 0 34.78 33.98 6.96 o 3 3 0 4075.76 3879.99 44.17 o 4 3 0 1632.48 1471.80 20.19 o 5 3 0 14195.54 13660.38 127.78 o 6 3 0 373.17 424.38 11.95 o 7 3 0 3875.37 3678.10 42.11 o 8 3 0 2459.95 2389.34 29.77 o 9 3 0 184.60 195.29 12.27 o 10 3 0 5380.55 5211.19 59.09 o 11 3 0 8959.27 8825.09 98.65 o 12 3 0 105.41 94.30 23.66 o 13 3 0 545.27 560.24 22.72 o 14 3 0 92.72 102.55 24.61 o 15 3 0 540.11 480.64 30.01 o 16 3 0 117.24 60.50 32.40 o 17 3 0 62.82 33.11 38.98 o 18 3 0 64.37 64.12 59.50 o 19 3 0 59.40 135.45 45.75 o 20 3 0 35.06 -17.12 56.99 o 0 4 0 1170.66 1226.48 31.10 o 1 4 0 3099.48 2972.59 39.40 o 2 4 0 1208.55 1127.28 22.29 o 3 4 0 687.80 712.98 16.14 o 4 4 0 936.63 958.70 34.74 o 5 4 0 1191.92 1268.68 21.19 o 6 4 0 1184.32 1159.91 21.30 o 7 4 0 44.68 25.49 10.88 o 8 4 0 1363.28 1228.61 23.71 o 9 4 0 623.68 623.42 19.25 o 10 4 0 25.13 28.47 16.21 o 11 4 0 1100.65 1159.72 26.97 o 12 4 0 229.86 222.05 19.19 o 13 4 0 799.85 827.22 31.34 o 14 4 0 127.64 81.84 25.74 o 15 4 0 1.25 12.90 30.09 o 16 4 0 97.77 108.99 41.80 o 17 4 0 3.32 38.87 42.22 o 18 4 0 0.58 -27.94 42.97 o 19 4 0 17.42 13.78 47.56 o 20 4 0 11.19 11.37 49.93 o 1 5 0 182.54 142.35 16.23 o 2 5 0 534.67 642.66 18.44 o 3 5 0 3610.49 3673.17 59.08 o 4 5 0 719.96 767.90 24.22 o 5 5 0 212.01 198.50 15.35 o 6 5 0 424.10 375.60 16.79 o 7 5 0 1985.53 1871.02 33.78 o 8 5 0 23.46 29.98 18.18 o 9 5 0 1638.86 1641.65 36.00 o 10 5 0 17.00 8.37 17.97 o 11 5 0 652.99 636.44 24.50 o 12 5 0 123.35 134.21 21.65 o 13 5 0 826.39 809.41 38.97 o 14 5 0 92.46 128.41 31.06 o 15 5 0 209.89 251.54 33.89 o 16 5 0 1.54 0.49 52.09 o 17 5 0 55.80 28.37 56.66 o 18 5 0 6.12 -27.63 45.71 o 19 5 0 127.98 148.70 51.70 o 0 6 0 3738.43 3403.93 79.68 o 1 6 0 259.14 201.21 18.72 o 2 6 0 1081.24 1125.38 34.72 o 3 6 0 1344.69 1330.49 31.36 o 4 6 0 593.86 659.15 25.79 o 5 6 0 0.13 25.43 22.38 o 6 6 0 55.57 37.17 19.39 o 7 6 0 28.57 61.53 27.91 o 8 6 0 800.88 811.48 27.68 o 9 6 0 18.67 5.62 22.00 o 10 6 0 332.20 366.52 25.31 o 11 6 0 22.95 -12.42 34.83 o 12 6 0 51.51 46.87 26.33 o 13 6 0 26.45 29.78 28.26 o 14 6 0 209.32 203.36 31.72 o 15 6 0 9.25 -34.21 34.21 o 16 6 0 9.93 -6.63 35.58 o 17 6 0 26.34 50.64 46.87 o 1 7 0 22.52 45.52 22.80 o 2 7 0 0.36 -22.01 22.01 o 3 7 0 134.97 92.56 23.87 o 4 7 0 54.07 51.92 23.52 o 5 7 0 0.21 31.79 24.33 o 6 7 0 41.21 61.89 22.98 o 7 7 0 38.58 35.92 25.40 o 8 7 0 13.96 -22.61 29.24 o 9 7 0 24.33 30.92 29.96 o 10 7 0 16.65 40.25 27.37 o 11 7 0 0.67 -21.06 27.98 o 12 7 0 64.65 30.18 32.51 o 13 7 0 1.78 -11.33 37.45 o 14 7 0 15.84 2.75 32.95 o 15 7 0 52.17 99.93 34.68 o 16 7 0 1.57 -19.82 37.23 o 0 8 0 526.15 589.30 45.62 o 1 8 0 63.46 58.24 27.39 o 2 8 0 113.66 145.96 28.15 o 3 8 0 0.42 -29.10 29.10 o 4 8 0 253.40 226.34 32.55 o 5 8 0 90.88 80.57 32.28 o 6 8 0 129.08 125.92 32.68 o 7 8 0 138.53 129.68 33.46 o 8 8 0 299.25 294.56 36.90 o 9 8 0 3.40 -27.77 34.60 o 10 8 0 84.58 105.55 31.25 o 11 8 0 21.77 1.48 34.52 o 12 8 0 55.66 -2.67 41.49 o 13 8 0 4.75 17.19 38.67 o 14 8 0 54.60 10.82 38.87 o 1 9 0 44.04 79.80 38.48 o 2 9 0 16.67 -21.08 44.33 o 3 9 0 66.84 68.00 39.50 o 4 9 0 4.06 -16.36 39.00 o 5 9 0 24.23 47.39 39.63 o 6 9 0 10.59 7.36 49.95 o 7 9 0 21.37 60.14 41.38 o 8 9 0 11.12 76.99 48.67 o 9 9 0 31.44 -4.05 34.90 o 10 9 0 0.06 1.78 35.24 o 11 9 0 7.18 -4.32 82.70 o 0 10 0 28.61 57.10 62.11 o 1 10 0 0.06 -3.82 43.37 o 2 10 0 25.20 -8.32 43.43 o 3 10 0 13.59 16.79 42.94 o 4 10 0 32.81 64.11 44.34 o 5 10 0 0.10 12.42 59.42 o 6 10 0 22.40 41.54 45.57 o 7 10 0 3.94 5.11 81.87 o -22 1 1 12.62 -59.49 74.51 o -21 1 1 106.37 13.88 54.81 o -20 1 1 221.15 207.19 45.78 o -19 1 1 145.39 139.31 34.48 o -18 1 1 56.41 19.13 30.29 o -17 1 1 594.15 552.93 32.96 o -16 1 1 74.86 52.47 25.79 o -15 1 1 83.75 73.97 23.90 o -14 1 1 2104.45 2143.47 38.87 o -13 1 1 6980.87 6855.00 75.18 o -12 1 1 2485.02 2369.43 33.69 o -11 1 1 23.53 14.20 11.74 o -10 1 1 1491.13 1420.23 23.05 o -9 1 1 13407.84 12856.05 121.31 o -8 1 1 320.59 332.06 9.90 o -7 1 1 15212.37 15539.94 138.47 o -6 1 1 7846.45 7783.04 74.33 o -5 1 1 3812.87 4108.56 38.61 o -4 1 1 1504.63 1503.01 16.57 o -3 1 1 14812.89 14769.50 135.12 o -2 1 1 1776.18 1977.40 18.03 o -1 1 1 21638.77 22461.20 208.21 o 0 1 1 8281.92 8459.35 79.65 o 1 1 1 891.57 1087.00 12.76 o 2 1 1 852.97 822.37 9.63 o 3 1 1 12230.80 12493.64 114.92 o 4 1 1 4213.93 4485.43 41.57 o 5 1 1 9958.88 9682.10 90.65 o 6 1 1 2206.90 2074.49 24.79 o 7 1 1 19.94 29.12 7.38 o 8 1 1 8775.80 8415.66 85.75 o 9 1 1 15898.87 15225.00 150.99 o 10 1 1 4008.83 3844.66 43.14 o 11 1 1 217.00 203.16 13.19 o 12 1 1 23.60 20.89 13.24 o 13 1 1 1989.41 1956.34 32.27 o 14 1 1 86.53 70.37 21.16 o 15 1 1 1236.69 1308.74 35.19 o 16 1 1 7.10 16.30 27.97 o 17 1 1 421.46 417.73 33.42 o 18 1 1 5.05 -7.70 34.77 o 19 1 1 625.48 688.98 49.05 o 20 1 1 82.89 54.53 45.81 o 21 1 1 357.68 348.80 53.18 o -21 2 1 2.21 -18.65 48.70 o -20 2 1 259.91 350.23 49.18 o -19 2 1 176.96 208.55 44.81 o -18 2 1 197.17 170.53 36.44 o -17 2 1 26.09 1.08 29.33 o -16 2 1 21.31 36.69 27.20 o -15 2 1 529.05 522.29 26.72 o -14 2 1 6271.72 6109.57 91.54 o -13 2 1 9.20 -11.31 15.32 o -12 2 1 615.38 598.17 18.14 o -11 2 1 47.62 34.11 11.41 o -10 2 1 36.16 41.22 9.80 o -9 2 1 4264.51 4438.02 47.08 o -8 2 1 3213.93 2679.14 29.45 o -7 2 1 373.27 520.13 11.86 o -6 2 1 12344.01 13578.08 133.34 o -5 2 1 1736.68 1795.32 24.33 o -4 2 1 213.85 261.19 8.86 o -3 2 1 4680.24 4592.52 46.83 o -2 2 1 27551.46 27116.02 276.52 o -1 2 1 7405.62 6937.99 77.82 o 0 2 1 18818.92 19566.82 213.97 o 1 2 1 3168.46 3426.53 40.14 o 2 2 1 32403.15 33882.64 344.92 o 3 2 1 2267.00 2083.97 23.54 o 4 2 1 26416.79 26448.50 241.80 o 5 2 1 10302.55 10714.83 96.46 o 6 2 1 3122.90 3481.02 35.06 o 7 2 1 747.04 839.39 14.92 o 8 2 1 4966.14 5050.13 50.07 o 9 2 1 6.22 1.88 9.90 o 10 2 1 5655.83 5390.12 59.74 o 11 2 1 540.56 547.87 17.44 o 12 2 1 2036.09 1960.29 31.61 o 13 2 1 411.88 476.97 23.25 o 14 2 1 1592.54 1507.86 37.67 o 15 2 1 259.69 297.68 37.37 o 16 2 1 157.51 172.57 29.74 o 17 2 1 394.93 380.77 44.49 o 18 2 1 49.55 67.79 36.12 o 19 2 1 184.05 206.09 40.05 o 20 2 1 580.38 669.14 107.26 o -21 3 1 1.73 -41.63 49.61 o -20 3 1 7.19 21.62 47.45 o -19 3 1 15.33 -1.61 51.55 o -18 3 1 144.53 148.88 53.66 o -17 3 1 348.69 327.73 43.28 o -16 3 1 80.29 146.06 32.60 o -15 3 1 2.71 -24.48 24.48 o -14 3 1 1.57 2.07 21.83 o -13 3 1 6.77 -1.53 17.55 o -12 3 1 2395.76 2335.40 39.06 o -11 3 1 1651.00 1648.37 27.92 o -10 3 1 2.52 12.84 9.29 o -9 3 1 1742.63 1830.18 26.98 o -8 3 1 212.47 203.05 10.82 o -7 3 1 2065.12 2215.53 27.10 o -6 3 1 1116.40 1108.61 17.26 o -5 3 1 2132.95 1944.32 23.44 o -4 3 1 492.12 449.21 11.32 o -3 3 1 112.96 125.69 7.94 o -2 3 1 1.75 -1.75 7.20 o -1 3 1 879.41 959.24 18.35 o 0 3 1 9.42 14.51 7.09 o 1 3 1 2505.25 2391.89 30.97 o 2 3 1 15164.88 15165.67 174.96 o 3 3 1 235.09 252.45 9.51 o 4 3 1 1979.26 2023.67 25.13 o 5 3 1 39.18 35.63 5.35 o 6 3 1 600.36 572.93 13.46 o 7 3 1 678.53 607.26 13.77 o 8 3 1 628.19 577.86 15.13 o 9 3 1 1.54 12.25 11.33 o 10 3 1 5.16 34.91 12.62 o 11 3 1 593.73 612.07 19.96 o 12 3 1 42.54 41.27 17.08 o 13 3 1 590.96 600.15 27.94 o 14 3 1 5.79 -23.19 23.19 o 15 3 1 240.94 285.17 28.69 o 16 3 1 12.70 -15.57 28.17 o 17 3 1 34.06 67.39 36.57 o 18 3 1 62.84 44.45 42.92 o 19 3 1 187.95 133.96 53.30 o 20 3 1 31.64 53.24 55.59 o -20 4 1 372.21 403.75 53.46 o -19 4 1 74.73 79.48 46.55 o -18 4 1 277.50 265.67 46.00 o -17 4 1 80.30 92.70 41.27 o -16 4 1 859.24 886.02 96.39 o -15 4 1 6.10 9.22 30.19 o -14 4 1 102.77 125.02 23.28 o -13 4 1 31.85 44.32 21.25 o -12 4 1 2343.30 2352.08 53.19 o -11 4 1 1764.19 1711.69 31.35 o -10 4 1 1503.59 1593.53 40.93 o -9 4 1 415.62 448.79 15.48 o -8 4 1 509.37 507.31 15.28 o -7 4 1 386.02 412.57 15.33 o -6 4 1 964.25 874.82 18.12 o -5 4 1 32.65 26.18 10.57 o -4 4 1 3343.48 3263.92 42.74 o -3 4 1 2761.91 2715.84 34.68 o -2 4 1 4602.25 4420.01 54.58 o -1 4 1 4881.19 5012.98 60.74 o 0 4 1 7861.96 7977.75 112.19 o 1 4 1 281.33 276.23 15.47 o 2 4 1 2554.26 2476.33 32.30 o 3 4 1 1584.05 1585.39 30.90 o 4 4 1 7289.75 7083.67 82.73 o 5 4 1 2648.09 2739.15 35.60 o 6 4 1 10361.40 10267.71 109.77 o 7 4 1 231.65 268.57 16.56 o 8 4 1 2983.80 2899.73 39.58 o 9 4 1 1982.23 1970.90 32.16 o 10 4 1 1104.13 1068.31 24.91 o 11 4 1 39.25 70.57 17.10 o 12 4 1 2581.29 2592.16 44.02 o 13 4 1 188.22 211.11 31.84 o 14 4 1 186.96 215.31 29.45 o 15 4 1 116.81 125.61 31.30 o 16 4 1 1550.94 1598.93 51.97 o 17 4 1 195.85 197.29 45.12 o 18 4 1 58.34 10.14 44.99 o 19 4 1 19.66 -2.46 47.36 o -19 5 1 70.97 100.13 50.58 o -18 5 1 9.76 -35.45 46.16 o -17 5 1 384.38 348.81 48.05 o -16 5 1 220.76 162.56 42.29 o -15 5 1 0.52 96.28 39.17 o -14 5 1 90.93 28.05 29.45 o -13 5 1 197.11 179.56 23.83 o -12 5 1 84.63 87.70 21.45 o -11 5 1 42.26 59.43 19.28 o -10 5 1 113.78 106.78 20.77 o -9 5 1 1286.89 1284.89 31.80 o -8 5 1 191.65 212.91 19.15 o -7 5 1 449.38 422.75 17.23 o -6 5 1 154.14 207.61 14.20 o -5 5 1 211.93 215.56 14.66 o -4 5 1 1739.74 1610.28 27.38 o -3 5 1 489.04 488.77 17.42 o -2 5 1 9.85 -1.57 12.98 o -1 5 1 1940.16 1749.63 29.56 o 0 5 1 229.08 211.77 15.34 o 1 5 1 168.99 187.75 15.36 o 2 5 1 10.74 -14.76 14.76 o 3 5 1 343.94 356.32 16.17 o 4 5 1 446.13 491.78 17.76 o 5 5 1 363.26 380.23 15.98 o 6 5 1 169.63 165.99 15.99 o 7 5 1 61.90 69.63 17.72 o 8 5 1 1.20 -18.07 18.07 o 9 5 1 439.39 438.13 21.73 o 10 5 1 1307.24 1337.31 30.85 o 11 5 1 410.05 441.24 22.65 o 12 5 1 81.01 45.75 23.05 o 13 5 1 88.55 132.40 29.67 o 14 5 1 36.34 26.82 29.95 o 15 5 1 483.83 521.67 36.14 o 16 5 1 5.22 20.59 34.43 o 17 5 1 4.84 -24.43 35.90 o 18 5 1 49.59 -39.56 39.56 o -18 6 1 4.71 -18.85 49.12 o -17 6 1 66.90 47.94 46.05 o -16 6 1 113.79 187.60 46.13 o -15 6 1 56.25 36.31 38.37 o -14 6 1 699.35 621.32 45.44 o -13 6 1 9.51 1.94 25.97 o -12 6 1 43.15 53.46 27.39 o -11 6 1 192.23 206.44 27.96 o -10 6 1 450.77 492.92 29.46 o -9 6 1 1.68 -5.80 21.54 o -8 6 1 110.97 73.71 21.39 o -7 6 1 575.92 654.67 30.85 o -6 6 1 2239.54 2275.32 41.94 o -5 6 1 0.17 -10.57 19.88 o -4 6 1 1284.45 1262.81 31.41 o -3 6 1 225.67 227.68 18.90 o -2 6 1 27.03 37.94 22.86 o -1 6 1 1183.65 1164.24 29.21 o 0 6 1 193.63 195.56 31.16 o 1 6 1 0.85 6.42 17.07 o 2 6 1 3384.41 3244.74 50.22 o 3 6 1 73.83 69.00 21.76 o 4 6 1 186.09 231.84 21.30 o 5 6 1 30.57 46.55 20.40 o 6 6 1 311.75 312.45 21.48 o 7 6 1 64.60 60.10 20.51 o 8 6 1 7.40 24.71 20.78 o 9 6 1 0.11 -13.33 19.02 o 10 6 1 109.83 99.67 22.47 o 11 6 1 11.45 34.82 35.12 o 12 6 1 542.34 557.99 34.71 o 13 6 1 486.67 445.12 32.78 o 14 6 1 4.52 -21.98 29.97 o 15 6 1 9.11 14.06 34.19 o 16 6 1 20.21 3.28 44.03 o 17 6 1 2.37 61.86 42.48 o -16 7 1 26.66 21.07 47.86 o -15 7 1 93.95 111.45 42.78 o -14 7 1 10.30 33.91 38.31 o -13 7 1 129.38 135.61 49.32 o -12 7 1 212.04 207.28 33.80 o -11 7 1 51.79 60.11 32.76 o -10 7 1 1.06 2.29 30.49 o -9 7 1 88.63 81.62 30.81 o -8 7 1 83.96 92.78 26.93 o -7 7 1 223.36 235.20 27.69 o -6 7 1 87.60 61.31 25.64 o -5 7 1 730.26 798.71 31.56 o -4 7 1 432.50 474.59 27.14 o -3 7 1 136.77 94.40 23.92 o -2 7 1 94.93 85.07 23.57 o -1 7 1 200.43 212.28 24.52 o 0 7 1 77.79 77.45 23.50 o 1 7 1 733.48 810.41 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