#------------------------------------------------------------------------------ #$Date: 2012-02-14 12:59:18 +0200 (Tue, 14 Feb 2012) $ #$Revision: 34292 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/32/2233294.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_2233294_Fobs loop_ _publ_author_name 'Zhong, Yan' 'Zhang, XiaoPing' 'Wu, Bin' _publ_section_title ; (E)-1-{4-[Bis(4-bromophenyl)methyl]piperazin-1-yl}-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one ; _journal_coeditor_code SU2344 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o122 _journal_volume 68 _journal_year 2012 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 92.850 _cell_angle_beta 100.520 _cell_angle_gamma 95.250 _cell_length_a 8.5520 _cell_length_b 10.3550 _cell_length_c 16.3610 _exptl_crystal_F_000 624.00 _reflns_d_resolution_high 0.8294 _[local]_cod_data_source_file su2344Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' X in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 251.93 _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' 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 0 515.54 561.10 12.58 o 2 0 0 9995.86 9999.01 46.73 o 3 0 0 7.04 8.84 2.36 o 4 0 0 223.55 205.85 22.98 o 5 0 0 485.39 534.05 31.63 o 6 0 0 231.13 257.88 34.33 o 7 0 0 65.29 122.91 40.29 o 8 0 0 95.72 71.30 43.43 o 9 0 0 4.46 37.77 39.68 o 10 0 0 32.95 75.76 33.18 o -10 1 0 27.39 54.36 46.79 o -9 1 0 60.59 19.83 55.77 o -8 1 0 82.41 12.91 57.15 o -7 1 0 410.69 406.05 57.50 o -6 1 0 52.16 78.89 45.19 o -5 1 0 2904.19 3225.44 56.39 o -4 1 0 1.82 27.63 27.63 o -3 1 0 4709.09 4377.02 43.59 o -2 1 0 680.53 710.47 18.68 o -1 1 0 672.68 701.77 16.63 o 0 1 0 511.38 501.71 9.63 o 1 1 0 7446.38 7735.05 33.34 o 2 1 0 3499.54 3342.68 29.36 o 3 1 0 6575.52 6027.71 45.78 o 4 1 0 603.73 573.76 28.31 o 5 1 0 277.20 240.35 31.02 o 6 1 0 72.96 37.12 37.12 o 7 1 0 61.59 113.06 41.92 o 8 1 0 18.82 9.85 44.23 o 9 1 0 2.67 16.79 41.51 o -10 2 0 49.20 5.96 44.60 o -9 2 0 14.08 12.16 53.80 o -8 2 0 86.29 28.13 55.02 o -7 2 0 155.10 163.93 55.08 o -6 2 0 102.47 78.96 44.60 o -5 2 0 90.52 92.05 37.03 o -4 2 0 881.68 881.46 34.71 o -3 2 0 55.90 60.58 21.86 o -2 2 0 7850.64 7132.81 48.35 o -1 2 0 176.93 203.32 16.78 o 0 2 0 213.11 199.14 13.46 o 1 2 0 3470.46 3780.29 29.32 o 2 2 0 696.33 664.04 23.51 o 3 2 0 2789.55 2965.51 39.81 o 4 2 0 192.57 186.86 27.62 o 5 2 0 741.29 745.03 38.40 o 6 2 0 19.95 41.50 41.50 o 7 2 0 243.39 297.89 45.38 o 8 2 0 36.20 51.66 45.11 o 9 2 0 2.02 20.64 41.66 o -10 3 0 0.17 90.58 41.88 o -9 3 0 50.24 40.20 51.79 o -8 3 0 0.33 56.29 56.29 o -7 3 0 249.60 348.97 55.89 o -6 3 0 43.36 25.51 46.36 o -5 3 0 225.03 174.18 40.99 o -4 3 0 60.88 56.74 13.20 o -3 3 0 867.23 834.13 34.54 o -2 3 0 485.54 465.13 27.41 o -1 3 0 4067.65 4098.69 28.64 o 0 3 0 4817.38 4806.90 104.02 o 1 3 0 362.26 319.91 18.24 o 2 3 0 1970.66 2039.55 33.68 o 3 3 0 167.46 170.60 28.30 o 4 3 0 153.76 150.48 31.42 o 5 3 0 317.35 396.85 41.55 o 6 3 0 238.80 295.08 45.18 o 7 3 0 774.22 675.52 55.43 o 8 3 0 119.73 187.66 45.49 o 9 3 0 18.74 42.29 42.29 o -9 4 0 28.41 28.48 8.65 o -8 4 0 12.95 54.04 54.04 o -7 4 0 15.96 54.05 54.05 o -6 4 0 4.57 30.62 47.17 o -5 4 0 343.34 389.18 43.68 o -4 4 0 22.43 78.19 35.26 o -3 4 0 4633.08 4559.83 59.85 o -2 4 0 3921.48 3780.91 56.50 o -1 4 0 260.21 242.13 20.47 o 0 4 0 1119.47 1101.67 19.89 o 1 4 0 1176.97 1096.16 27.95 o 2 4 0 1252.23 1089.03 33.28 o 3 4 0 1708.60 1584.46 40.14 o 4 4 0 929.14 889.81 41.98 o 5 4 0 888.40 929.15 47.56 o 6 4 0 263.81 284.67 49.05 o 7 4 0 51.83 51.02 51.02 o 8 4 0 146.33 127.24 47.96 o 9 4 0 0.04 25.52 39.39 o -9 5 0 11.08 79.76 46.87 o -8 5 0 1.85 56.66 56.66 o -7 5 0 16.98 17.48 4.63 o -6 5 0 3.54 23.04 51.24 o -5 5 0 87.94 152.12 49.47 o -4 5 0 164.63 159.64 44.85 o -3 5 0 766.49 835.34 54.55 o -2 5 0 526.30 512.99 27.03 o -1 5 0 195.16 205.39 25.76 o 0 5 0 1210.02 1191.90 23.89 o 1 5 0 154.05 116.48 26.51 o 2 5 0 490.76 509.25 32.80 o 3 5 0 569.85 545.40 38.01 o 4 5 0 0.10 40.86 40.86 o 5 5 0 1479.36 1364.70 58.84 o 6 5 0 35.76 100.09 48.17 o 7 5 0 145.99 145.52 49.26 o 8 5 0 87.60 100.59 30.83 o -9 6 0 3.37 13.33 42.99 o -8 6 0 4.23 4.06 1.08 o -7 6 0 5.08 72.00 53.34 o -6 6 0 63.24 9.73 53.66 o -5 6 0 17.36 104.57 51.71 o -4 6 0 34.17 33.73 10.02 o -3 6 0 512.07 461.19 58.57 o -2 6 0 385.69 308.62 43.53 o -1 6 0 174.06 138.99 33.25 o 0 6 0 1746.73 1646.49 30.88 o 1 6 0 1022.26 903.28 38.72 o 2 6 0 441.32 415.60 37.25 o 3 6 0 347.80 364.98 43.25 o 4 6 0 7.14 44.38 44.38 o 5 6 0 28.43 42.38 47.67 o 6 6 0 86.33 155.26 51.04 o 7 6 0 43.16 51.90 48.81 o 8 6 0 62.33 70.60 36.75 o -8 7 0 6.80 81.67 46.19 o -7 7 0 2.79 55.07 55.07 o -6 7 0 0.03 74.63 53.67 o -5 7 0 25.80 27.36 8.04 o -4 7 0 31.54 58.88 72.83 o -3 7 0 58.06 76.00 34.84 o -2 7 0 18.99 16.24 46.89 o -1 7 0 57.89 128.01 40.54 o 0 7 0 4.61 10.36 122.97 o 1 7 0 123.84 194.98 40.29 o 2 7 0 1.26 1.36 0.35 o 3 7 0 128.11 209.89 44.18 o 4 7 0 591.48 552.82 49.27 o 5 7 0 193.09 78.81 48.70 o 6 7 0 11.44 72.97 47.54 o 7 7 0 46.16 66.49 43.33 o -8 8 0 1.58 1.36 0.42 o -7 8 0 26.07 4.61 51.90 o -6 8 0 4.49 60.03 60.03 o -5 8 0 15.81 44.28 69.71 o -4 8 0 62.14 46.77 74.31 o -3 8 0 9.69 72.69 49.67 o -2 8 0 36.40 63.91 52.72 o -1 8 0 0.86 0.88 42.81 o 0 8 0 69.19 108.29 50.44 o 1 8 0 0.75 23.34 44.54 o 2 8 0 102.29 34.77 47.37 o 3 8 0 167.63 186.44 47.26 o 4 8 0 1.95 50.57 50.57 o 5 8 0 39.02 50.12 50.12 o 6 8 0 12.42 16.01 44.99 o 7 8 0 1.47 38.01 38.01 o -7 9 0 3.83 35.41 47.15 o -6 9 0 1.34 38.88 61.95 o -5 9 0 1.79 1.62 82.13 o -4 9 0 1.11 0.49 38.00 o -3 9 0 2.34 112.34 65.74 o -2 9 0 35.61 62.46 58.00 o -1 9 0 35.57 50.10 50.10 o 0 9 0 51.62 93.42 33.39 o 1 9 0 22.52 34.79 48.52 o 2 9 0 35.18 0.00 49.73 o 3 9 0 125.49 193.28 54.18 o 4 9 0 0.20 26.48 49.78 o 5 9 0 15.52 16.48 47.99 o 6 9 0 28.94 22.73 39.87 o -6 10 0 6.20 68.80 68.80 o -5 10 0 11.97 64.06 73.57 o -4 10 0 16.04 22.34 40.79 o -3 10 0 27.19 74.60 74.60 o -2 10 0 2.44 61.51 61.51 o -1 10 0 10.41 55.81 55.81 o 0 10 0 1.45 4.60 36.72 o 1 10 0 29.18 30.42 9.70 o 2 10 0 0.12 34.11 51.81 o 3 10 0 0.40 51.81 51.81 o 4 10 0 0.44 55.76 45.34 o 5 10 0 0.26 26.75 40.37 o -5 11 0 1.51 20.74 31.89 o -4 11 0 0.52 47.68 54.77 o -3 11 0 11.01 95.90 68.21 o -2 11 0 5.76 43.27 57.87 o -1 11 0 15.07 38.02 54.09 o 0 11 0 1.25 71.32 71.32 o 1 11 0 2.36 4.42 51.17 o 2 11 0 22.98 6.44 49.16 o 3 11 0 28.31 117.47 43.67 o -3 12 0 0.00 19.24 59.04 o -2 12 0 1.21 85.75 52.00 o -1 12 0 0.03 49.90 49.90 o 0 12 0 4.06 31.76 75.36 o 1 12 0 2.96 2.77 0.86 o -1 -12 1 0.05 3.75 28.26 o 0 -12 1 0.49 7.90 49.81 o 1 -12 1 0.05 14.03 27.49 o 2 -12 1 0.22 27.32 30.51 o 3 -12 1 8.03 26.10 42.12 o -3 -11 1 0.25 7.60 35.43 o -2 -11 1 9.27 10.10 3.06 o -1 -11 1 2.53 45.36 33.90 o 0 -11 1 9.11 0.68 23.53 o 1 -11 1 32.18 92.79 33.00 o 2 -11 1 0.93 7.00 42.36 o 3 -11 1 2.67 85.72 61.01 o 4 -11 1 4.27 131.28 59.53 o 5 -11 1 11.90 11.23 46.66 o -5 -10 1 2.93 33.26 34.25 o -4 -10 1 13.09 13.36 38.39 o -3 -10 1 0.43 34.08 40.10 o -2 -10 1 2.29 2.27 0.61 o -1 -10 1 91.73 87.75 37.18 o 0 -10 1 8.96 5.44 45.90 o 1 -10 1 1.30 78.45 38.13 o 2 -10 1 0.22 51.68 51.68 o 3 -10 1 1.62 73.50 73.50 o 4 -10 1 14.50 69.50 56.89 o 5 -10 1 1.74 2.38 0.71 o 6 -10 1 7.46 34.64 62.34 o -6 -9 1 8.42 34.29 34.29 o -5 -9 1 66.43 3.59 41.06 o -4 -9 1 5.73 42.50 42.50 o -3 -9 1 224.61 234.01 40.04 o -2 -9 1 122.84 102.89 38.57 o -1 -9 1 20.80 37.35 37.35 o 0 -9 1 37.56 3.72 34.06 o 1 -9 1 0.11 34.57 39.88 o 2 -9 1 11.60 41.96 56.70 o 3 -9 1 5.72 26.95 68.08 o 4 -9 1 0.09 15.81 56.88 o 5 -9 1 0.72 74.02 74.02 o 6 -9 1 0.00 64.63 64.63 o 7 -9 1 2.09 28.73 45.94 o -7 -8 1 1.07 33.02 33.02 o -6 -8 1 22.10 51.28 39.55 o -5 -8 1 2.94 3.83 42.69 o -4 -8 1 8.72 8.89 2.48 o -3 -8 1 9.99 48.07 38.64 o -2 -8 1 35.20 88.48 35.58 o -1 -8 1 42.75 35.47 32.69 o 0 -8 1 2.30 2.17 0.63 o 1 -8 1 47.01 93.83 41.01 o 2 -8 1 86.97 187.40 58.35 o 3 -8 1 0.11 99.45 51.74 o 4 -8 1 174.81 67.46 62.41 o 5 -8 1 0.15 104.40 67.86 o 6 -8 1 30.59 26.94 7.81 o 7 -8 1 18.54 40.21 42.98 o 8 -8 1 1.37 0.70 27.61 o -7 -7 1 23.45 40.12 40.12 o -6 -7 1 115.93 125.10 44.04 o -5 -7 1 176.14 126.80 42.50 o -4 -7 1 114.59 180.59 41.33 o -3 -7 1 259.87 259.83 38.99 o -2 -7 1 2.90 53.44 33.65 o -1 -7 1 53.74 111.50 31.19 o 0 -7 1 178.79 216.23 24.20 o 1 -7 1 72.82 90.66 28.76 o 2 -7 1 212.20 217.71 55.11 o 3 -7 1 20.11 72.46 45.29 o 4 -7 1 3.99 4.12 1.18 o 5 -7 1 37.61 13.30 58.47 o 6 -7 1 0.22 0.13 46.67 o 7 -7 1 21.29 56.26 39.15 o 8 -7 1 4.21 1.32 30.29 o -8 -6 1 57.67 22.70 36.98 o -7 -6 1 33.72 30.83 9.82 o -6 -6 1 89.48 46.13 46.13 o -5 -6 1 6.97 68.59 40.80 o -4 -6 1 45.18 28.15 38.51 o -3 -6 1 949.49 918.48 39.87 o -2 -6 1 333.75 306.57 32.50 o -1 -6 1 129.39 111.70 26.75 o 0 -6 1 171.27 207.07 53.41 o 1 -6 1 1.11 1.23 0.34 o 2 -6 1 467.20 504.62 39.47 o 3 -6 1 389.41 319.21 46.72 o 4 -6 1 538.60 511.78 56.36 o 5 -6 1 40.62 129.01 42.89 o 6 -6 1 7.87 7.91 2.04 o 7 -6 1 0.34 36.59 36.59 o 8 -6 1 2.09 53.51 30.73 o 9 -6 1 4.45 5.21 23.65 o -8 -5 1 100.43 89.48 43.87 o -7 -5 1 75.37 134.07 45.95 o -6 -5 1 410.02 424.04 45.91 o -5 -5 1 2310.25 2382.23 56.38 o -4 -5 1 26.73 75.46 33.01 o -3 -5 1 213.04 221.52 30.49 o -2 -5 1 363.05 332.98 26.13 o -1 -5 1 42.11 14.87 22.95 o 0 -5 1 801.33 659.57 41.62 o 1 -5 1 186.90 193.30 31.12 o 2 -5 1 1105.00 1185.31 33.54 o 3 -5 1 0.41 42.13 39.74 o 4 -5 1 85.95 80.17 37.55 o 5 -5 1 206.84 161.44 37.69 o 6 -5 1 1.94 24.95 35.70 o 7 -5 1 24.08 20.40 33.60 o 8 -5 1 0.07 31.26 32.04 o 9 -5 1 8.48 21.02 26.22 o -9 -4 1 4.56 43.90 43.90 o -8 -4 1 66.96 50.95 52.69 o -7 -4 1 60.67 58.72 50.80 o -6 -4 1 246.68 257.13 46.73 o -5 -4 1 623.07 706.75 44.08 o -4 -4 1 237.76 243.51 32.32 o -3 -4 1 137.99 126.84 26.80 o -2 -4 1 71.69 83.63 22.30 o -1 -4 1 14.23 19.13 19.13 o 0 -4 1 6288.80 6250.17 75.86 o 1 -4 1 285.76 248.52 23.20 o 2 -4 1 521.91 506.50 31.01 o 3 -4 1 223.11 175.66 29.88 o 4 -4 1 4.18 4.40 29.23 o 5 -4 1 29.33 31.65 31.65 o 6 -4 1 15.85 28.97 32.31 o 7 -4 1 181.68 144.65 34.56 o 8 -4 1 7.58 16.24 32.65 o 9 -4 1 19.87 6.47 29.26 o -9 -3 1 0.16 4.25 48.21 o -8 -3 1 118.27 125.23 37.49 o -7 -3 1 186.58 226.11 56.10 o -6 -3 1 32.96 36.05 10.73 o -5 -3 1 589.22 582.61 46.00 o -4 -3 1 105.59 84.85 29.10 o -3 -3 1 3653.95 4025.38 44.36 o -2 -3 1 14.80 18.13 18.13 o -1 -3 1 3783.67 3354.55 32.20 o 0 -3 1 134.16 126.53 29.15 o 1 -3 1 3462.71 3327.92 24.14 o 2 -3 1 1695.57 1481.49 30.72 o 3 -3 1 2506.03 2643.28 33.57 o 4 -3 1 609.87 631.00 27.98 o 5 -3 1 798.35 842.45 33.30 o 6 -3 1 49.24 32.32 32.32 o 7 -3 1 104.80 172.05 35.58 o 8 -3 1 12.96 1.48 35.27 o 9 -3 1 24.01 33.42 33.42 o -9 -2 1 0.46 50.46 50.70 o -8 -2 1 201.70 211.53 55.70 o -7 -2 1 99.67 191.06 53.96 o -6 -2 1 494.47 563.40 49.18 o -5 -2 1 518.39 494.84 42.22 o -4 -2 1 120.44 138.26 28.38 o -3 -2 1 759.32 811.33 26.33 o -2 -2 1 8528.11 8565.95 47.79 o -1 -2 1 6912.00 7180.75 37.29 o 0 -2 1 10687.28 10682.84 168.39 o 1 -2 1 63470.54 63393.95 436.22 o 2 -2 1 11200.16 11093.63 45.61 o 3 -2 1 87.05 62.77 18.31 o 4 -2 1 191.46 168.43 23.28 o 5 -2 1 1087.53 983.96 32.72 o 6 -2 1 223.62 276.11 31.32 o 7 -2 1 140.11 142.50 35.08 o 8 -2 1 187.98 123.59 39.26 o 9 -2 1 0.37 12.30 33.40 o 10 -2 1 14.59 28.11 28.11 o -10 -1 1 35.88 44.61 44.61 o -9 -1 1 3.17 3.11 0.95 o -8 -1 1 378.79 362.25 59.02 o -7 -1 1 1851.36 1919.53 68.02 o -6 -1 1 77.42 28.03 43.10 o -5 -1 1 4160.24 4129.28 63.94 o -4 -1 1 93.37 51.87 26.76 o -3 -1 1 1585.63 1457.52 27.95 o -2 -1 1 48.02 36.36 11.92 o -1 -1 1 8677.06 8766.95 36.05 o 0 -1 1 1631.56 1600.05 58.43 o 1 -1 1 1771.17 1535.81 16.51 o 2 -1 1 4725.60 4562.47 29.42 o 3 -1 1 338.83 318.19 18.97 o 4 -1 1 239.67 233.36 23.37 o 5 -1 1 71.28 116.48 26.36 o 6 -1 1 57.50 33.78 33.78 o 7 -1 1 95.72 104.38 30.16 o 8 -1 1 135.07 125.90 39.40 o 9 -1 1 0.38 8.26 37.13 o 10 -1 1 13.54 65.20 29.96 o -10 0 1 39.78 81.95 42.55 o -9 0 1 17.08 18.84 5.45 o -8 0 1 496.69 501.11 60.89 o -7 0 1 7.43 38.17 49.56 o -6 0 1 27.39 7.57 40.61 o -5 0 1 743.72 771.81 41.88 o -4 0 1 784.61 833.86 33.17 o -3 0 1 1859.26 2095.68 31.47 o -2 0 1 25.35 29.23 11.35 o -1 0 1 69.00 69.90 6.69 o 0 0 1 1342.13 1357.77 12.16 o 1 0 1 986.12 1008.95 17.79 o 2 0 1 2416.72 2441.03 27.08 o 3 0 1 3287.70 3318.69 35.93 o 4 0 1 1669.16 1710.65 35.35 o 5 0 1 1732.92 1895.48 39.69 o 6 0 1 4.05 5.40 1.30 o 7 0 1 11.75 3.59 38.95 o 8 0 1 61.26 105.87 41.54 o 9 0 1 1.50 1.48 0.43 o -10 1 1 9.43 17.00 43.47 o -9 1 1 16.26 4.70 50.40 o -8 1 1 26.12 26.83 8.33 o -7 1 1 183.56 190.75 51.23 o -6 1 1 218.41 227.15 43.16 o -5 1 1 527.04 560.14 36.75 o -4 1 1 2.97 3.13 23.16 o -3 1 1 280.96 290.79 19.14 o -2 1 1 8613.40 7921.27 39.50 o -1 1 1 13.53 16.83 7.93 o 0 1 1 2728.22 2695.73 24.63 o 1 1 1 7179.26 7163.46 36.85 o 2 1 1 15.48 15.12 4.94 o 3 1 1 139.64 131.12 20.63 o 4 1 1 361.78 422.74 27.19 o 5 1 1 745.51 751.85 35.42 o 6 1 1 68.10 71.72 36.29 o 7 1 1 53.47 72.35 42.08 o 8 1 1 1.49 45.09 45.09 o 9 1 1 26.81 12.64 39.79 o -10 2 1 36.87 5.57 41.86 o -9 2 1 11.86 4.51 50.09 o -8 2 1 27.67 13.75 50.69 o -7 2 1 290.27 382.99 47.40 o -6 2 1 4.04 50.68 40.35 o -5 2 1 1150.90 1106.88 38.78 o -4 2 1 75.45 59.11 24.99 o -3 2 1 1464.70 1539.92 25.28 o -2 2 1 2010.15 2068.83 19.61 o -1 2 1 14942.50 13070.65 52.04 o 0 2 1 14820.49 14465.70 40.08 o 1 2 1 3288.68 3526.03 32.63 o 2 2 1 18306.53 17537.53 76.39 o 3 2 1 1505.93 1480.36 33.76 o 4 2 1 3421.11 3252.71 51.47 o 5 2 1 22.09 43.56 32.83 o 6 2 1 163.89 149.47 42.19 o 7 2 1 263.10 238.55 46.94 o 8 2 1 265.88 254.09 47.18 o 9 2 1 17.26 16.17 5.10 o -10 3 1 75.46 54.87 39.09 o -9 3 1 29.28 25.32 47.08 o -8 3 1 17.74 17.55 49.42 o -7 3 1 132.48 64.14 45.35 o -6 3 1 0.24 32.47 38.66 o -5 3 1 389.25 486.12 35.36 o -4 3 1 410.66 339.22 28.24 o -3 3 1 3942.29 3506.58 38.63 o -2 3 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