#------------------------------------------------------------------------------ #$Date: 2016-04-03 06:31:14 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181246 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/24/2232477.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_2232477_Fobs loop_ _publ_author_name 'Neves, Cl\'audia M. B.' 'Fernandes, Jos\'e A.' 'Sim\~oes, M\'ario M. Q.' 'Neves, M. Gra\,ca P. M. S.' 'Cavaleiro, Jos\'e A. S.' 'Almeida Paz, Filipe A.' _publ_section_title ; 2-Amino-6-[(2,6-dichlorophenyl)imino]-3-oxocyclohexa-1,4-dienecarbaldehyde ; _journal_coeditor_code TK2799 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o3022 _journal_page_last o3023 _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 101.192 _cell_angle_gamma 90.000 _cell_length_a 17.1738 _cell_length_b 10.5718 _cell_length_c 14.1457 _exptl_crystal_F_000 1200.00 _reflns_d_resolution_high 0.8301 _cod_data_source_file tk2799Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' FP9911 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.82 _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 3 0 0 6539.80 6530.53 68.16 o 4 0 0 1038.47 903.32 14.87 o 5 0 0 12963.24 12469.50 128.37 o 6 0 0 1301.49 1218.22 20.86 o 7 0 0 12.08 38.76 10.37 o 8 0 0 8847.49 8557.64 105.43 o 9 0 0 17710.28 18523.03 249.09 o 10 0 0 4412.23 4482.33 73.16 o 11 0 0 1881.19 1984.11 47.18 o 12 0 0 930.55 967.41 32.59 o 13 0 0 7243.26 7066.58 110.64 o 14 0 0 335.49 354.62 26.17 o 15 0 0 252.35 320.75 23.93 o 16 0 0 2988.35 2888.66 57.19 o 17 0 0 488.27 500.69 30.65 o 18 0 0 44.18 67.25 27.23 o 19 0 0 47.29 -0.29 35.16 o 20 0 0 2.53 28.30 37.42 o 3 1 0 465.47 447.52 8.59 o 4 1 0 2963.80 3135.67 31.92 o 5 1 0 11103.39 11656.88 86.46 o 6 1 0 390.43 329.79 9.80 o 7 1 0 214.71 223.31 10.09 o 8 1 0 87.84 66.49 9.96 o 9 1 0 80.66 129.95 11.39 o 10 1 0 557.90 503.60 15.24 o 11 1 0 313.32 298.51 23.18 o 12 1 0 132.91 166.15 14.08 o 13 1 0 0.08 28.42 13.90 o 14 1 0 332.84 344.93 19.94 o 15 1 0 220.60 229.36 16.26 o 16 1 0 131.49 223.17 24.54 o 17 1 0 51.93 56.13 17.08 o 18 1 0 564.41 557.60 29.25 o 19 1 0 2.32 -20.20 21.63 o 20 1 0 103.84 74.68 32.27 o 0 2 0 18034.63 18177.69 203.16 o 1 2 0 2251.52 2132.39 18.04 o 2 2 0 2633.97 2664.52 19.43 o 3 2 0 9701.17 9655.40 68.86 o 4 2 0 32679.05 33667.75 232.96 o 5 2 0 6923.97 6979.75 69.45 o 6 2 0 11832.27 12520.47 100.82 o 7 2 0 5855.75 6091.33 52.99 o 8 2 0 9527.90 9544.57 79.16 o 9 2 0 2101.29 2224.34 26.21 o 10 2 0 2484.94 2546.07 29.12 o 11 2 0 2331.39 2311.71 28.16 o 12 2 0 89.81 86.10 10.70 o 13 2 0 96.95 82.85 11.54 o 14 2 0 607.62 641.08 18.24 o 15 2 0 38.38 20.78 13.02 o 16 2 0 957.99 1041.15 28.72 o 17 2 0 66.24 69.57 21.22 o 18 2 0 1867.33 1801.12 44.40 o 19 2 0 491.50 508.73 29.86 o 20 2 0 4.83 -24.87 24.87 o 1 3 0 2188.32 2223.32 19.13 o 2 3 0 15501.66 16108.86 116.14 o 3 3 0 5874.33 5919.50 45.88 o 4 3 0 1537.72 1560.11 17.04 o 5 3 0 194.80 165.96 8.02 o 6 3 0 2131.74 2058.07 31.67 o 7 3 0 1044.97 855.82 20.68 o 8 3 0 340.08 394.65 12.67 o 9 3 0 389.32 347.39 14.27 o 10 3 0 1265.14 1226.88 21.93 o 11 3 0 95.58 88.82 9.43 o 12 3 0 216.13 216.32 11.80 o 13 3 0 25.01 40.08 10.83 o 14 3 0 17.96 16.08 11.52 o 15 3 0 139.35 146.91 16.81 o 16 3 0 106.18 119.06 18.37 o 17 3 0 21.52 -17.88 17.88 o 18 3 0 194.05 211.06 25.51 o 19 3 0 115.40 124.13 24.53 o 0 4 0 2079.63 2161.61 31.31 o 1 4 0 2233.88 2288.45 19.52 o 2 4 0 1285.63 1386.31 16.28 o 3 4 0 1259.71 1192.64 16.41 o 4 4 0 3474.26 3451.13 32.32 o 5 4 0 413.01 491.58 13.23 o 6 4 0 5402.41 5099.43 48.75 o 7 4 0 188.82 152.75 9.20 o 8 4 0 6316.09 6161.30 68.19 o 9 4 0 2866.19 2691.24 32.96 o 10 4 0 1262.05 1181.09 21.71 o 11 4 0 158.04 162.54 12.25 o 12 4 0 110.93 100.65 17.19 o 13 4 0 549.80 585.79 20.52 o 14 4 0 23.32 2.09 16.05 o 15 4 0 472.69 483.29 32.57 o 16 4 0 151.96 176.50 20.13 o 17 4 0 240.66 245.40 22.98 o 18 4 0 790.91 824.56 33.83 o 19 4 0 263.21 317.66 29.00 o 1 5 0 1845.99 1860.21 23.53 o 2 5 0 15.16 -4.36 6.61 o 3 5 0 3481.44 3458.28 32.42 o 4 5 0 1565.37 1748.84 24.28 o 5 5 0 479.87 534.25 14.44 o 6 5 0 4012.12 3956.96 44.61 o 7 5 0 551.87 496.25 14.47 o 8 5 0 0.20 -8.32 8.32 o 9 5 0 0.47 -8.70 8.70 o 10 5 0 6.56 3.08 13.79 o 11 5 0 278.12 274.15 15.33 o 12 5 0 100.75 79.96 14.08 o 13 5 0 532.73 503.18 20.14 o 14 5 0 936.97 920.78 30.78 o 15 5 0 65.42 72.17 18.92 o 16 5 0 0.88 -18.09 18.09 o 17 5 0 137.30 124.17 21.38 o 18 5 0 146.39 143.90 25.75 o 0 6 0 14237.42 13973.93 163.75 o 1 6 0 115.90 108.67 13.07 o 2 6 0 33.61 14.46 6.76 o 3 6 0 14.42 3.82 6.37 o 4 6 0 339.21 346.91 9.96 o 5 6 0 1398.34 1278.60 26.57 o 6 6 0 12.60 2.73 7.47 o 7 6 0 32.53 27.51 9.31 o 8 6 0 2940.30 2869.88 42.10 o 9 6 0 947.97 894.69 42.68 o 10 6 0 554.61 613.09 20.43 o 11 6 0 5.70 -14.42 14.42 o 12 6 0 155.09 112.20 23.06 o 13 6 0 317.63 309.96 28.48 o 14 6 0 51.74 50.60 18.20 o 15 6 0 116.85 95.02 19.98 o 16 6 0 584.34 632.39 31.65 o 17 6 0 198.00 235.87 27.69 o 1 7 0 191.54 176.50 12.35 o 2 7 0 4301.06 4183.53 41.56 o 3 7 0 1415.29 1286.82 18.89 o 4 7 0 535.81 533.18 16.80 o 5 7 0 236.14 268.77 13.49 o 6 7 0 92.99 130.45 14.87 o 7 7 0 29.91 17.30 13.48 o 8 7 0 100.01 90.81 15.18 o 9 7 0 269.37 274.17 17.36 o 10 7 0 1045.63 947.87 33.80 o 11 7 0 16.24 -23.52 23.52 o 12 7 0 345.92 451.94 49.85 o 13 7 0 483.54 508.95 36.00 o 14 7 0 21.86 24.90 26.98 o 15 7 0 118.82 114.18 30.35 o 16 7 0 77.35 127.11 66.36 o 0 8 0 148.26 139.42 22.38 o 1 8 0 15.45 48.28 12.65 o 2 8 0 1710.53 1686.56 25.97 o 3 8 0 93.55 88.68 10.09 o 4 8 0 160.52 152.29 12.67 o 5 8 0 369.60 340.56 14.99 o 6 8 0 229.29 200.62 15.12 o 7 8 0 205.02 179.00 16.87 o 8 8 0 1636.20 1572.07 41.20 o 9 8 0 136.42 101.23 20.91 o 10 8 0 562.02 547.85 28.99 o 11 8 0 567.71 530.63 29.75 o 12 8 0 559.61 643.29 40.82 o 13 8 0 63.39 56.91 25.92 o 14 8 0 4.14 -5.82 22.90 o 15 8 0 15.75 -18.83 28.88 o 1 9 0 222.58 232.49 13.97 o 2 9 0 12.03 25.64 11.50 o 3 9 0 8.45 -2.00 15.57 o 4 9 0 139.16 120.54 22.82 o 5 9 0 29.17 36.81 14.08 o 6 9 0 586.57 545.84 29.92 o 7 9 0 85.03 91.75 17.26 o 8 9 0 63.57 44.48 17.31 o 9 9 0 11.33 16.99 17.09 o 10 9 0 1.71 -12.69 16.69 o 11 9 0 0.47 -11.71 21.61 o 12 9 0 197.85 206.14 26.79 o 13 9 0 0.03 -9.53 23.54 o 14 9 0 27.39 29.72 25.85 o 0 10 0 16.16 -11.49 26.95 o 1 10 0 127.17 130.38 21.43 o 2 10 0 218.72 202.59 22.26 o 3 10 0 200.08 181.29 22.17 o 4 10 0 197.13 203.51 22.59 o 5 10 0 160.85 129.36 21.45 o 6 10 0 293.59 352.64 32.08 o 7 10 0 43.41 57.38 18.04 o 8 10 0 214.82 154.29 20.08 o 9 10 0 517.66 445.78 24.96 o 10 10 0 278.62 283.30 33.13 o 11 10 0 0.06 4.64 19.81 o 12 10 0 18.48 -9.09 28.46 o 1 11 0 9.78 -18.60 20.22 o 2 11 0 1.31 -20.23 20.23 o 3 11 0 1.93 -17.82 20.18 o 4 11 0 13.71 5.60 22.72 o 5 11 0 839.53 862.40 39.84 o 6 11 0 13.40 33.63 24.68 o 7 11 0 277.37 273.02 56.35 o 8 11 0 58.39 23.96 37.09 o 9 11 0 271.99 302.92 44.65 o 10 11 0 51.74 43.36 29.76 o 0 12 0 101.29 54.85 33.98 o 1 12 0 0.65 3.21 22.91 o 2 12 0 173.18 274.57 27.49 o 3 12 0 31.93 16.13 30.83 o 4 12 0 100.76 80.25 26.94 o 5 12 0 13.88 -12.67 25.64 o 6 12 0 25.25 58.56 27.39 o -20 1 1 386.02 387.92 32.99 o -19 1 1 12.86 20.94 21.95 o -18 1 1 162.88 213.43 22.20 o -17 1 1 30.24 30.89 15.57 o -16 1 1 113.00 80.96 15.10 o -15 1 1 25.57 50.54 13.92 o -14 1 1 349.69 338.00 15.12 o -13 1 1 102.35 78.54 11.72 o -12 1 1 1080.03 1066.46 20.14 o -11 1 1 2.45 6.94 8.89 o -10 1 1 2303.17 2358.53 27.72 o -9 1 1 10930.32 10516.08 92.11 o -8 1 1 1683.52 1621.98 23.66 o -7 1 1 2.23 -1.77 7.84 o -6 1 1 30.15 23.03 5.82 o -5 1 1 103.31 77.76 5.54 o -4 1 1 12348.62 12275.57 100.74 o -3 1 1 4958.44 4842.90 40.19 o 2 1 1 2392.99 2467.62 20.68 o 3 1 1 2783.13 2916.47 22.83 o 4 1 1 6445.96 6264.85 48.59 o 5 1 1 42.07 32.03 5.87 o 6 1 1 1954.71 1985.50 21.73 o 7 1 1 1156.73 1000.49 18.08 o 8 1 1 99.34 59.41 9.68 o 9 1 1 2240.82 2221.79 27.87 o 10 1 1 901.25 797.92 17.73 o 11 1 1 842.43 781.97 19.37 o 12 1 1 483.28 471.86 16.30 o 13 1 1 92.99 106.22 13.66 o 14 1 1 1043.64 1003.96 27.08 o 15 1 1 159.76 173.99 16.37 o 16 1 1 61.26 59.03 15.75 o 17 1 1 12.40 -14.39 17.24 o 18 1 1 183.82 192.78 21.63 o 19 1 1 59.56 64.10 32.75 o -20 2 1 262.35 275.45 39.45 o -19 2 1 373.08 450.17 28.55 o -18 2 1 23.90 19.78 20.58 o -17 2 1 97.13 89.37 17.61 o -16 2 1 117.80 130.12 14.50 o -15 2 1 72.47 78.17 13.30 o -14 2 1 693.23 728.54 19.47 o -13 2 1 2455.32 2443.80 31.27 o -12 2 1 1664.41 1604.48 24.18 o -11 2 1 290.56 321.71 12.06 o -10 2 1 849.93 780.98 19.90 o -9 2 1 35.79 61.63 9.78 o -8 2 1 2590.52 2738.97 29.70 o -7 2 1 76.66 52.80 8.52 o -6 2 1 9596.69 9896.74 86.67 o -5 2 1 639.90 555.51 11.92 o -4 2 1 55141.00 56065.00 407.88 o -3 2 1 12911.79 12896.90 101.25 o -2 2 1 10412.92 10199.79 83.88 o -1 2 1 6944.21 7375.75 59.73 o 0 2 1 5474.34 5776.12 68.70 o 1 2 1 76.03 76.08 4.04 o 2 2 1 9866.02 10218.17 62.92 o 3 2 1 1396.59 1222.39 12.95 o 4 2 1 2635.77 2774.31 24.85 o 5 2 1 2813.84 2666.21 27.90 o 6 2 1 5574.36 5556.59 51.77 o 7 2 1 1305.30 1314.96 21.19 o 8 2 1 603.77 715.30 16.15 o 9 2 1 69.50 44.14 8.66 o 10 2 1 141.94 140.58 10.09 o 11 2 1 1358.02 1266.43 20.82 o 12 2 1 440.77 453.88 14.26 o 13 2 1 657.93 657.94 17.61 o 14 2 1 98.28 99.95 12.90 o 15 2 1 760.44 753.26 21.49 o 16 2 1 513.75 515.48 23.95 o 17 2 1 362.39 326.64 22.75 o 18 2 1 8.65 19.43 22.51 o 19 2 1 5.86 -8.58 22.54 o -19 3 1 17.79 -8.68 21.33 o -18 3 1 46.77 36.67 19.86 o -17 3 1 876.78 849.89 27.30 o -16 3 1 30.35 35.92 16.22 o -15 3 1 776.22 836.58 25.69 o -14 3 1 549.97 517.52 16.97 o -13 3 1 1449.27 1374.06 23.51 o -12 3 1 1123.75 1074.48 20.45 o -11 3 1 1699.79 1777.64 23.10 o -10 3 1 0.79 -8.19 8.19 o -9 3 1 73.51 100.02 9.21 o -8 3 1 136.25 193.69 12.25 o -7 3 1 1591.35 1444.35 21.06 o -6 3 1 1357.47 1519.17 21.22 o -5 3 1 1025.91 929.81 25.26 o -4 3 1 6904.33 6877.34 59.24 o -3 3 1 53476.69 55294.60 394.33 o -2 3 1 34904.66 36524.84 271.29 o -1 3 1 279.75 276.93 6.55 o 0 3 1 7187.43 7177.90 51.08 o 1 3 1 5599.60 5378.07 36.14 o 2 3 1 1969.94 2037.33 16.70 o 3 3 1 10.79 0.60 4.33 o 4 3 1 3457.47 3536.87 30.44 o 5 3 1 539.91 519.75 12.42 o 6 3 1 14173.63 14237.64 120.02 o 7 3 1 290.96 252.24 11.55 o 8 3 1 6.55 8.07 8.85 o 9 3 1 252.99 261.87 12.75 o 10 3 1 359.41 336.54 13.29 o 11 3 1 15.61 10.84 10.15 o 12 3 1 355.97 339.53 18.02 o 13 3 1 11.16 5.05 12.68 o 14 3 1 1746.82 1760.97 33.37 o 15 3 1 8.33 23.65 15.81 o 16 3 1 772.84 835.37 28.26 o 17 3 1 1.62 6.39 20.75 o 18 3 1 99.53 96.28 23.11 o 19 3 1 572.85 545.26 31.89 o -19 4 1 5.47 13.61 22.88 o -18 4 1 0.04 -20.64 21.46 o -17 4 1 431.22 482.44 24.04 o -16 4 1 205.11 174.95 20.44 o -15 4 1 9.23 29.63 16.46 o -14 4 1 503.42 437.00 25.38 o -13 4 1 1919.47 1964.75 51.09 o -12 4 1 60.19 69.06 13.75 o -11 4 1 164.91 179.96 11.94 o -10 4 1 76.87 67.69 8.62 o -9 4 1 33.71 46.38 6.59 o -8 4 1 6270.84 6145.96 60.56 o -7 4 1 101.63 87.72 8.46 o -6 4 1 4635.58 4763.87 45.05 o -5 4 1 513.50 587.24 12.97 o -4 4 1 9357.15 9371.17 75.85 o -3 4 1 195.31 226.86 7.78 o -2 4 1 897.92 922.78 16.44 o -1 4 1 1018.72 969.19 16.31 o 0 4 1 2144.99 2083.30 20.45 o 1 4 1 560.74 530.47 13.04 o 2 4 1 2806.20 2891.15 27.06 o 3 4 1 4.06 -5.47 6.54 o 4 4 1 358.84 487.76 14.73 o 5 4 1 2500.79 2583.28 37.79 o 6 4 1 42.21 49.27 8.50 o 7 4 1 2516.76 2625.60 33.14 o 8 4 1 2351.31 2119.19 27.76 o 9 4 1 1141.88 1112.10 24.66 o 10 4 1 11.71 8.25 10.55 o 11 4 1 455.96 477.53 17.48 o 12 4 1 714.33 711.71 19.94 o 13 4 1 742.97 742.15 23.19 o 14 4 1 33.73 16.65 15.40 o 15 4 1 50.84 46.01 17.81 o 16 4 1 132.45 86.75 19.52 o 17 4 1 206.24 208.18 22.26 o 18 4 1 31.61 42.38 21.24 o -18 5 1 2.56 -5.77 23.22 o -17 5 1 295.24 374.76 30.34 o -16 5 1 674.67 802.44 28.48 o -15 5 1 325.80 337.61 22.14 o -14 5 1 46.42 14.02 16.67 o -13 5 1 482.28 472.15 26.78 o -12 5 1 2531.39 2546.22 37.48 o -11 5 1 1375.58 1340.53 26.40 o -10 5 1 1498.33 1481.89 28.00 o -9 5 1 575.42 558.66 19.30 o -8 5 1 514.62 512.98 14.87 o -7 5 1 2927.33 3092.79 34.24 o -6 5 1 2.93 14.76 6.50 o -5 5 1 16.96 13.04 7.80 o -4 5 1 8684.12 8894.29 71.63 o -3 5 1 104.16 100.80 8.15 o -2 5 1 171.26 212.27 10.61 o -1 5 1 1978.46 1851.56 24.71 o 0 5 1 1872.63 1776.32 24.85 o 1 5 1 2434.17 2319.42 26.85 o 2 5 1 379.93 399.14 10.19 o 3 5 1 6870.61 6761.86 59.56 o 4 5 1 2308.75 2385.33 25.55 o 5 5 1 411.71 335.78 10.18 o 6 5 1 55.00 36.34 8.74 o 7 5 1 243.69 273.95 11.74 o 8 5 1 110.86 97.38 14.82 o 9 5 1 3.41 -8.98 10.23 o 10 5 1 13.17 18.11 11.62 o 11 5 1 71.42 76.78 13.55 o 12 5 1 794.01 807.11 26.30 o 13 5 1 122.58 122.05 18.44 o 14 5 1 1.74 -6.52 16.90 o 15 5 1 151.47 147.07 20.43 o 16 5 1 128.32 95.31 20.91 o 17 5 1 645.16 591.63 37.98 o 18 5 1 180.29 208.76 27.73 o -18 6 1 17.71 25.01 30.48 o -17 6 1 196.82 196.15 29.23 o -16 6 1 8.37 -16.87 23.62 o -15 6 1 388.65 426.75 29.38 o -14 6 1 36.10 42.88 21.04 o -13 6 1 362.69 349.05 39.89 o -12 6 1 60.10 43.28 23.47 o -11 6 1 6291.60 6132.44 87.39 o -10 6 1 494.84 444.49 20.60 o -9 6 1 1953.09 1900.39 30.05 o -8 6 1 52.35 43.43 8.53 o -7 6 1 585.22 542.25 20.88 o -6 6 1 5842.03 5835.42 54.39 o -5 6 1 670.02 729.40 14.88 o -4 6 1 2065.74 2046.80 25.03 o -3 6 1 443.24 454.35 12.47 o -2 6 1 3549.96 3350.40 34.64 o -1 6 1 25.30 15.62 7.02 o 0 6 1 1556.95 1535.17 23.14 o 1 6 1 635.71 584.08 16.24 o 2 6 1 4991.63 4942.20 49.87 o 3 6 1 1799.66 1611.08 27.37 o 4 6 1 54.95 70.93 7.95 o 5 6 1 1619.42 1509.64 21.01 o 6 6 1 74.97 86.27 9.26 o 7 6 1 1605.30 1555.62 23.56 o 8 6 1 214.12 228.51 13.97 o 9 6 1 534.63 539.72 19.37 o 10 6 1 795.61 777.17 22.91 o 11 6 1 211.89 235.70 17.07 o 12 6 1 808.21 820.82 35.44 o 13 6 1 33.49 44.54 19.98 o 14 6 1 1136.07 1132.61 33.26 o 15 6 1 81.43 150.06 20.50 o 16 6 1 737.26 682.77 29.18 o 17 6 1 0.17 -6.56 23.08 o -17 7 1 8.41 -14.48 29.92 o -16 7 1 5.45 -8.06 28.74 o -15 7 1 202.18 200.97 31.30 o -14 7 1 3.56 -12.29 25.75 o -13 7 1 475.30 551.37 37.30 o -12 7 1 273.62 211.20 29.42 o -11 7 1 20.04 -9.35 20.69 o -10 7 1 575.05 569.44 27.55 o -9 7 1 171.79 181.49 24.44 o -8 7 1 579.64 610.22 26.77 o -7 7 1 949.81 860.39 22.88 o -6 7 1 159.18 151.99 10.59 o -5 7 1 184.94 187.64 10.65 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