#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:12:49 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181151 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/30/2223054.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_2223054_Fobs loop_ _publ_author_name 'Dong, Wen-Kui' 'Sun, Yin-Xia' 'Tong, Jun-Feng' 'Zhao, Hai-Hong' 'Wang, Li' _publ_section_title ; 1,3-Bis[(4-nitrobenzylidene)aminooxy]propane ; _journal_coeditor_code FL2256 _journal_issue 9 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2141 _journal_page_last o2142 _journal_volume 65 _journal_year 2009 _space_group_IT_number 5 _symmetry_space_group_name_Hall 'C 2y' _symmetry_space_group_name_H-M 'C 1 2 1' _cell_angle_alpha 90.000 _cell_angle_beta 99.144 _cell_angle_gamma 90.000 _cell_length_a 29.0053 _cell_length_b 4.7878 _cell_length_c 6.3579 _exptl_crystal_F_000 388.00 _reflns_d_resolution_high 0.8403 _cod_data_source_file fl2256Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 090619a in C2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 159.93 _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' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -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 2 0 0 1169.46 1198.61 14.75 o 4 0 0 416.27 420.64 13.69 o 6 0 0 1262.77 1322.89 23.08 o 8 0 0 486.34 524.96 9.28 o 10 0 0 1173.21 1099.29 14.35 o 12 0 0 138.38 130.80 5.79 o 14 0 0 83.12 84.50 5.24 o 16 0 0 3090.29 3278.03 31.32 o 18 0 0 18.15 17.44 3.41 o 20 0 0 0.51 1.63 2.94 o 22 0 0 0.10 -3.00 3.12 o 24 0 0 86.78 86.43 6.55 o 26 0 0 10.31 7.67 3.66 o 28 0 0 2.38 -0.18 6.69 o 30 0 0 38.45 54.13 11.17 o 32 0 0 64.41 71.17 13.10 o 34 0 0 0.19 13.83 10.63 o 1 1 0 1055.14 908.13 90.13 o 3 1 0 67.56 68.63 2.83 o 5 1 0 5500.61 5240.30 21.76 o 7 1 0 9862.23 9467.97 147.61 o 9 1 0 1381.16 1414.47 36.87 o 11 1 0 195.93 210.80 6.43 o 13 1 0 9.65 5.32 1.97 o 15 1 0 571.42 545.30 17.11 o 17 1 0 7.03 6.21 2.17 o 19 1 0 3.66 4.70 2.21 o 21 1 0 149.49 158.51 7.23 o 23 1 0 359.31 349.13 10.78 o 25 1 0 60.11 54.69 5.71 o 27 1 0 26.22 27.39 4.74 o 29 1 0 15.55 12.77 4.10 o 31 1 0 5.99 8.23 4.87 o 33 1 0 3.12 5.22 6.78 o 0 2 0 1454.89 1370.53 27.11 o 2 2 0 805.64 701.70 40.99 o 4 2 0 174.61 185.51 5.30 o 6 2 0 66.28 65.97 3.68 o 8 2 0 653.66 623.09 10.51 o 10 2 0 95.75 95.58 7.68 o 12 2 0 359.54 340.56 6.00 o 14 2 0 6.00 8.64 1.97 o 16 2 0 76.84 76.84 5.44 o 18 2 0 66.11 87.69 13.22 o 20 2 0 1.91 -0.45 4.08 o 22 2 0 52.22 50.42 7.66 o 24 2 0 100.55 94.94 9.81 o 26 2 0 67.90 88.00 17.40 o 28 2 0 23.83 26.70 7.40 o 30 2 0 40.36 49.22 8.87 o 1 3 0 204.35 193.73 9.52 o 3 3 0 455.28 484.15 24.28 o 5 3 0 263.14 266.18 6.87 o 7 3 0 21.26 20.96 3.29 o 9 3 0 45.98 44.05 4.00 o 11 3 0 22.09 23.15 3.26 o 13 3 0 24.16 26.01 4.27 o 15 3 0 617.13 636.97 21.07 o 17 3 0 393.17 412.50 21.36 o 19 3 0 438.51 519.67 68.74 o 21 3 0 31.85 35.34 7.54 o 23 3 0 21.53 24.13 7.48 o 25 3 0 9.69 17.17 7.71 o 27 3 0 10.82 13.73 7.17 o 0 4 0 47.50 42.94 6.14 o 2 4 0 58.79 59.68 6.22 o 4 4 0 106.89 108.67 7.69 o 6 4 0 245.74 267.48 12.11 o 8 4 0 278.89 294.65 12.28 o 10 4 0 338.81 378.28 13.56 o 12 4 0 239.31 243.27 11.04 o 14 4 0 55.27 51.63 9.77 o 16 4 0 10.81 8.63 8.38 o 18 4 0 3.70 2.62 7.25 o 20 4 0 26.18 19.51 8.27 o 22 4 0 33.22 38.78 10.97 o 24 4 0 4.06 8.44 11.59 o 1 5 0 0.38 -8.61 9.43 o 3 5 0 22.93 26.80 10.67 o 5 5 0 70.36 78.67 8.36 o 7 5 0 16.95 10.92 7.74 o 9 5 0 23.26 18.60 7.41 o 11 5 0 31.37 29.96 8.35 o 13 5 0 20.16 24.91 8.63 o 15 5 0 17.48 17.83 8.57 o -30 0 1 46.52 44.40 11.63 o -28 0 1 0.69 -2.33 3.37 o -26 0 1 3.04 -1.15 3.46 o -24 0 1 9.45 14.07 4.27 o -22 0 1 147.99 149.30 8.03 o -20 0 1 1740.05 1721.42 67.87 o -18 0 1 20.91 21.70 3.71 o -16 0 1 53.16 43.34 4.68 o -14 0 1 15.16 15.73 3.73 o -12 0 1 3.71 6.79 3.71 o -10 0 1 610.16 627.72 11.29 o -8 0 1 234.11 230.81 7.46 o -6 0 1 1048.19 1063.78 49.83 o -4 0 1 25577.12 23292.13 109.33 o -2 0 1 1.54 1.35 1.55 o 0 0 1 11.85 12.59 1.75 o 2 0 1 26.98 30.53 2.12 o 4 0 1 162.49 151.56 3.98 o 6 0 1 46.86 44.06 5.13 o 8 0 1 734.69 634.02 14.47 o 10 0 1 1006.99 868.81 36.68 o 12 0 1 8.62 3.58 2.82 o 14 0 1 108.31 103.06 9.94 o 16 0 1 9.54 4.61 2.82 o 18 0 1 52.57 49.88 4.78 o 20 0 1 33.26 28.43 4.12 o 22 0 1 0.00 -0.52 3.05 o 24 0 1 68.30 72.18 9.34 o 26 0 1 10.23 17.49 7.97 o 28 0 1 14.60 16.76 6.96 o 30 0 1 0.24 0.18 8.06 o 32 0 1 8.00 3.85 5.95 o -33 1 1 0.99 0.19 3.63 o -31 1 1 38.37 31.40 9.43 o -29 1 1 4.08 0.92 4.80 o -27 1 1 152.75 149.29 10.21 o -25 1 1 17.18 11.91 5.98 o -23 1 1 61.22 57.65 4.20 o -21 1 1 120.13 130.05 6.06 o -19 1 1 162.63 158.69 6.46 o -17 1 1 83.38 94.25 6.02 o -15 1 1 391.39 470.75 8.43 o -13 1 1 2610.07 2980.82 71.63 o -11 1 1 385.87 427.30 7.02 o -9 1 1 873.50 877.10 24.96 o -7 1 1 1295.69 1214.80 19.72 o -5 1 1 1730.91 1590.51 50.04 o -3 1 1 23.31 21.76 3.29 o -1 1 1 469.39 521.43 27.66 o 1 1 1 3528.27 3720.25 65.40 o 3 1 1 20592.54 20465.71 299.76 o 5 1 1 8064.88 8077.13 203.36 o 7 1 1 398.30 395.45 16.14 o 9 1 1 228.71 227.33 11.53 o 11 1 1 34.52 35.18 2.40 o 13 1 1 83.28 78.10 2.84 o 15 1 1 134.43 141.12 5.17 o 17 1 1 71.10 70.49 3.51 o 19 1 1 112.57 116.27 6.33 o 21 1 1 170.60 169.86 15.19 o 23 1 1 23.66 22.44 4.41 o 25 1 1 130.00 141.18 14.85 o 27 1 1 135.62 127.29 7.83 o 29 1 1 46.86 42.41 10.95 o 31 1 1 8.11 11.42 6.32 o -32 2 1 14.26 14.52 6.44 o -30 2 1 19.60 14.88 6.79 o -28 2 1 42.62 54.22 7.70 o -26 2 1 21.75 20.49 6.06 o -24 2 1 13.07 15.05 5.56 o -22 2 1 46.20 37.73 7.11 o -20 2 1 44.06 43.23 7.79 o -18 2 1 59.35 60.30 5.55 o -16 2 1 106.52 110.24 6.42 o -14 2 1 81.68 91.07 3.43 o -12 2 1 1309.10 1329.91 20.66 o -10 2 1 207.84 221.66 4.23 o -8 2 1 511.40 584.24 11.72 o -6 2 1 332.51 364.06 11.01 o -4 2 1 36.43 33.03 4.48 o -2 2 1 429.16 442.75 24.83 o 0 2 1 435.12 421.76 18.92 o 2 2 1 1369.58 1370.36 19.19 o 4 2 1 1360.25 1522.45 20.22 o 6 2 1 247.18 280.00 12.69 o 8 2 1 2209.70 2228.46 81.06 o 10 2 1 2922.46 2936.75 223.30 o 12 2 1 789.02 841.86 40.15 o 14 2 1 25.16 23.90 3.10 o 16 2 1 85.52 82.72 4.62 o 18 2 1 334.28 346.90 15.56 o 20 2 1 775.16 818.95 34.28 o 22 2 1 258.41 299.71 25.88 o 24 2 1 124.04 129.46 17.13 o 26 2 1 125.93 124.37 10.65 o 28 2 1 13.80 22.01 7.07 o 30 2 1 8.29 10.22 6.77 o -29 3 1 26.99 32.11 9.39 o -27 3 1 12.65 22.45 7.87 o -25 3 1 14.54 28.21 7.46 o -23 3 1 14.17 19.50 8.25 o -21 3 1 53.66 61.57 10.58 o -19 3 1 104.09 121.84 12.56 o -17 3 1 87.51 99.70 10.40 o -15 3 1 19.97 15.43 6.31 o -13 3 1 8.43 11.93 5.97 o -11 3 1 111.98 122.54 6.95 o -9 3 1 5.98 5.34 3.37 o -7 3 1 20.77 18.77 4.47 o -5 3 1 210.70 218.52 8.21 o -3 3 1 585.34 583.00 12.55 o -1 3 1 672.20 687.25 20.79 o 1 3 1 91.24 86.11 4.88 o 3 3 1 117.20 116.35 4.63 o 5 3 1 63.92 59.26 3.68 o 7 3 1 5.99 8.12 3.63 o 9 3 1 0.59 2.49 3.02 o 11 3 1 95.00 94.98 5.57 o 13 3 1 281.83 287.94 18.15 o 15 3 1 781.45 869.88 50.87 o 17 3 1 124.31 129.47 10.65 o 19 3 1 20.12 23.37 4.01 o 21 3 1 9.92 11.65 4.12 o 23 3 1 0.14 1.36 3.48 o 25 3 1 9.90 7.15 6.56 o 27 3 1 7.67 5.85 5.47 o -24 4 1 21.40 20.22 8.76 o -22 4 1 2.22 -2.52 8.74 o -20 4 1 20.66 22.26 9.18 o -18 4 1 5.46 13.60 9.15 o -16 4 1 148.40 150.68 13.22 o -14 4 1 274.05 315.77 17.91 o -12 4 1 109.06 110.47 12.04 o -10 4 1 152.78 165.87 13.42 o -8 4 1 35.08 33.85 8.39 o -6 4 1 7.11 3.80 5.38 o -4 4 1 4.10 4.59 5.09 o -2 4 1 21.33 12.91 9.21 o 0 4 1 35.87 34.42 4.43 o 2 4 1 72.22 69.67 5.49 o 4 4 1 1.16 3.90 3.46 o 6 4 1 37.88 36.08 5.35 o 8 4 1 26.87 30.69 5.55 o 10 4 1 76.57 83.71 7.69 o 12 4 1 25.40 29.57 5.83 o 14 4 1 33.37 40.20 6.03 o 16 4 1 5.77 3.21 3.94 o 18 4 1 74.55 81.20 10.98 o 20 4 1 13.04 10.75 7.64 o 22 4 1 15.75 13.50 8.10 o -15 5 1 8.72 31.14 15.75 o -13 5 1 23.09 20.59 7.92 o -11 5 1 92.33 105.90 13.20 o -9 5 1 96.56 112.08 13.08 o -7 5 1 172.38 196.76 15.34 o -5 5 1 56.80 56.33 13.28 o -3 5 1 55.87 51.84 11.72 o -1 5 1 0.23 -3.03 5.80 o 1 5 1 4.90 12.27 8.24 o 3 5 1 16.55 18.83 7.12 o 5 5 1 64.22 64.44 9.03 o 7 5 1 38.68 34.77 7.37 o 9 5 1 41.82 37.11 8.26 o 11 5 1 37.09 48.44 7.36 o 13 5 1 5.41 12.14 16.95 o -32 0 2 7.01 5.59 5.04 o -30 0 2 14.19 14.38 5.59 o -28 0 2 76.27 65.58 8.24 o -26 0 2 47.21 43.61 5.96 o -24 0 2 231.59 221.44 15.62 o -22 0 2 178.00 175.78 12.37 o -20 0 2 53.56 59.28 5.90 o -18 0 2 349.99 305.66 10.76 o -16 0 2 0.03 0.58 3.64 o -14 0 2 369.31 352.12 13.37 o -12 0 2 191.79 178.61 8.93 o -10 0 2 256.03 222.41 22.49 o -8 0 2 13.57 16.63 3.89 o -6 0 2 1777.38 1970.46 20.25 o -4 0 2 432.92 412.28 6.07 o -2 0 2 2372.04 2388.52 37.44 o 0 0 2 956.82 918.95 36.89 o 2 0 2 132.01 133.41 4.63 o 4 0 2 180.30 172.20 5.41 o 6 0 2 434.94 386.63 8.12 o 8 0 2 790.87 676.34 17.40 o 10 0 2 570.67 530.79 16.49 o 12 0 2 844.78 770.95 20.70 o 14 0 2 349.44 339.99 10.72 o 16 0 2 63.64 53.55 5.08 o 18 0 2 81.90 83.66 6.18 o 20 0 2 0.21 1.52 3.56 o 22 0 2 23.94 26.84 8.06 o 24 0 2 16.43 9.16 7.51 o 26 0 2 29.35 27.20 9.34 o 28 0 2 212.20 202.15 16.30 o 30 0 2 113.82 137.39 15.94 o -33 1 2 2.89 -1.31 4.40 o -31 1 2 67.36 57.42 13.46 o -29 1 2 46.35 39.14 6.84 o -27 1 2 70.02 60.88 6.66 o -25 1 2 141.66 134.51 7.20 o -23 1 2 74.29 70.32 6.20 o -21 1 2 190.88 196.07 15.59 o -19 1 2 187.73 211.17 19.81 o -17 1 2 275.90 287.63 8.99 o -15 1 2 294.40 295.17 13.49 o -13 1 2 188.86 179.50 11.36 o -11 1 2 12.43 12.57 2.29 o -9 1 2 353.35 341.10 9.43 o -7 1 2 1975.08 2019.92 14.25 o -5 1 2 724.03 690.37 19.96 o -3 1 2 82.27 85.95 4.90 o -1 1 2 1138.27 1065.13 13.77 o 1 1 2 1639.43 1689.53 20.51 o 3 1 2 407.82 360.78 11.32 o 5 1 2 2030.76 1964.29 17.98 o 7 1 2 1754.23 1942.01 47.64 o 9 1 2 444.19 480.99 38.28 o 11 1 2 348.98 344.40 11.05 o 13 1 2 200.20 184.43 10.31 o 15 1 2 61.70 67.71 4.45 o 17 1 2 89.51 88.30 5.74 o 19 1 2 11.17 10.44 3.78 o 21 1 2 137.65 133.76 9.47 o 23 1 2 322.56 366.01 37.05 o 25 1 2 183.75 218.78 12.39 o 27 1 2 35.17 29.53 6.79 o 29 1 2 5.31 9.41 5.44 o -32 2 2 51.43 48.08 8.32 o -30 2 2 56.96 79.41 13.01 o -28 2 2 110.56 107.65 10.00 o -26 2 2 200.00 217.19 15.98 o -24 2 2 1.13 -0.74 4.82 o -22 2 2 98.54 93.75 8.34 o -20 2 2 53.31 50.15 5.54 o -18 2 2 1.18 1.21 4.24 o -16 2 2 409.89 467.95 13.06 o -14 2 2 248.80 293.18 10.37 o -12 2 2 817.27 890.03 33.68 o -10 2 2 425.28 474.61 13.66 o -8 2 2 559.12 595.62 14.63 o -6 2 2 43.21 49.88 4.70 o -4 2 2 182.26 175.06 9.14 o -2 2 2 251.53 247.34 5.96 o 0 2 2 880.76 951.42 34.58 o 2 2 2 681.17 692.30 21.07 o 4 2 2 1139.08 1171.92 20.43 o 6 2 2 2611.28 2463.47 21.35 o 8 2 2 919.57 869.73 14.09 o 10 2 2 69.77 68.02 4.83 o 12 2 2 106.18 97.89 5.57 o 14 2 2 14.38 16.51 4.13 o 16 2 2 278.44 266.81 20.04 o 18 2 2 167.73 147.01 8.17 o 20 2 2 90.58 88.41 9.80 o 22 2 2 39.38 39.62 6.34 o 24 2 2 2.03 1.91 3.79 o 26 2 2 0.13 -1.93 4.37 o 28 2 2 6.79 15.44 5.51 o -27 3 2 8.34 16.83 7.30 o -25 3 2 2.26 0.71 5.65 o -23 3 2 4.04 8.08 8.10 o -21 3 2 44.96 48.00 8.58 o -19 3 2 2.64 6.12 6.30 o -17 3 2 51.52 39.92 6.13 o -15 3 2 68.46 67.74 6.90 o -13 3 2 27.33 32.92 7.71 o -11 3 2 106.74 124.37 9.83 o -9 3 2 55.20 60.50 7.50 o -7 3 2 62.60 55.16 6.87 o -5 3 2 542.69 515.73 67.55 o -3 3 2 464.26 496.30 22.03 o -1 3 2 30.13 29.73 3.26 o 1 3 2 38.24 37.75 3.39 o 3 3 2 16.08 14.32 3.18 o 5 3 2 115.89 112.62 6.80 o 7 3 2 225.59 228.12 9.20 o 9 3 2 23.41 19.03 7.94 o 11 3 2 552.36 505.89 27.59 o 13 3 2 921.07 930.67 42.29 o 15 3 2 19.83 15.54 4.02 o 17 3 2 92.37 85.22 6.24 o 19 3 2 1.89 14.71 14.78 o 21 3 2 23.09 29.16 4.41 o 23 3 2 37.59 40.08 5.27 o 25 3 2 2.16 4.45 5.40 o -22 4 2 6.03 4.17 8.41 o -20 4 2 0.38 -0.07 7.25 o -18 4 2 25.59 22.71 7.42 o -16 4 2 0.04 -5.74 5.50 o -14 4 2 20.94 12.24 10.44 o -12 4 2 9.96 18.35 6.45 o -10 4 2 62.76 81.39 9.97 o -8 4 2 98.28 111.65 16.99 o -6 4 2 98.19 106.17 10.21 o -4 4 2 37.85 40.23 5.93 o -2 4 2 14.32 13.58 6.37 o 0 4 2 11.81 9.47 4.21 o 2 4 2 53.60 47.10 5.62 o 4 4 2 27.61 19.63 5.74 o 6 4 2 42.00 42.44 5.45 o 8 4 2 67.65 57.07 6.02 o 10 4 2 93.05 84.90 6.99 o 12 4 2 16.56 19.66 4.87 o 14 4 2 6.39 3.84 4.55 o 16 4 2 6.43 6.74 6.59 o 18 4 2 75.51 79.67 7.79 o 20 4 2 76.87 86.33 7.77 o -15 5 2 78.73 92.43 13.04 o -13 5 2 52.26 65.33 15.11 o -11 5 2 211.28 230.70 16.66 o -9 5 2 26.52 33.52 13.10 o -7 5 2 5.24 0.55 7.33 o -5 5 2 6.82 4.25 7.64 o -3 5 2 1.71 4.26 5.09 o -1 5 2 0.15 1.76 3.79 o 1 5 2 29.16 19.82 5.73 o 3 5 2 42.03 40.88 7.42 o 5 5 2 38.65 52.30 12.27 o 7 5 2 5.67 2.93 8.98 o 9 5 2 2.81 2.29 7.79 o 11 5 2 0.36 3.40 5.81 o -32 0 3 2.33 5.13 5.77 o -30 0 3 0.28 -3.66 3.57 o -28 0 3 115.35 123.10 11.91 o -26 0 3 41.36 34.62 6.87 o -24 0 3 97.36 83.99 9.43 o -22 0 3 474.60 450.78 23.81 o -20 0 3 288.31 274.91 21.43 o -18 0 3 676.77 668.33 22.44 o -16 0 3 255.30 253.34 10.33 o -14 0 3 124.02 121.36 7.25 o -12 0 3 87.19 81.30 8.93 o -10 0 3 104.70 108.90 5.35 o -8 0 3 175.49 190.10 5.67 o -6 0 3 185.24 220.30 6.42 o -4 0 3 2151.58 2320.11 79.00 o -2 0 3 1538.61 1727.31 50.54 o 0 0 3 345.74 328.65 16.30 o 2 0 3 0.66 2.34 2.09 o 4 0 3 50.08 50.23 3.58 o 6 0 3 42.23 42.61 4.16 o 8 0 3 695.89 721.13 21.71 o 10 0 3 1566.72 1494.37 32.06 o 12 0 3 381.99 370.32 16.85 o 14 0 3 168.71 178.98 12.73 o 16 0 3 37.53 35.72 6.96 o 18 0 3 12.58 8.88 6.69 o 20 0 3 20.24 27.66 7.42 o 22 0 3 4.74 3.21 5.50 o 24 0 3 99.09 88.30 11.72 o 26 0 3 153.20 182.37 17.04 o -31 1 3 9.31 9.61 4.67 o -29 1 3 73.08 75.18 7.73 o -27 1 3 156.56 162.87 10.58 o -25 1 3 355.40 370.15 26.25 o -23 1 3 167.70 171.64 13.63 o -21 1 3 60.12 63.58 5.55 o -19 1 3 220.45 228.26 13.36 o -17 1 3 77.27 68.99 5.80 o -15 1 3 190.73 181.10 8.78 o -13 1 3 311.55 331.15 8.85 o -11 1 3 448.76 474.18 8.91 o -9 1 3 661.05 673.67 14.42 o -7 1 3 142.52 166.05 4.85 o -5 1 3 57.13 61.21 3.00 o -3 1 3 179.32 183.45 4.27 o -1 1 3 845.95 839.25 15.84 o 1 1 3 709.00 687.76 9.51 o 3 1 3 133.45 132.61 4.41 o 5 1 3 582.83 604.30 29.34 o 7 1 3 59.32 57.40 4.83 o 9 1 3 30.40 33.84 5.25 o 11 1 3 34.84 33.89 4.08 o 13 1 3 17.93 21.79 3.78 o 15 1 3 145.82 163.23 7.84 o 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