#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203158.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_2203158_Fobs loop_ _publ_author_name 'Adams, Harry' 'Allen, Ray W. K.' 'Chin, Jitkai' 'O'Sullivan, Brian' 'Styring, Peter' 'Sutton, Liam R.' _publ_section_title ; 4'-(Dimethylamino)-4-nitroazobenzene ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o289 _journal_page_last o290 _journal_volume 60 _journal_year 2004 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 100.248 _cell_angle_gamma 90.000 _cell_length_a 7.5902 _cell_length_b 10.5322 _cell_length_c 8.1009 _exptl_crystal_F_000 284.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file cf6323Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' psty5m in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 138.56 _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' 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 0 118.10 94.75 3.65 o 2 0 0 121.34 113.89 6.31 o 3 0 0 3.75 2.15 0.36 o 4 0 0 40.38 42.52 2.08 o 5 0 0 0.19 -0.28 0.81 o 6 0 0 3.32 0.63 1.05 o 7 0 0 0.42 -1.94 1.57 o 8 0 0 0.13 1.16 1.47 o 1 1 0 56.47 47.70 0.86 o 2 1 0 534.64 483.88 7.93 o 3 1 0 679.95 589.17 9.33 o 4 1 0 91.40 64.56 1.86 o 5 1 0 43.93 39.01 1.21 o 6 1 0 8.35 8.89 0.82 o 7 1 0 10.48 7.57 0.93 o 8 1 0 15.65 16.80 1.46 o 0 2 0 11462.75 16097.55 327.72 o 1 2 0 59.47 76.18 1.33 o 2 2 0 310.53 305.85 4.92 o 3 2 0 264.50 244.36 4.98 o 4 2 0 143.98 116.69 2.13 o 5 2 0 156.46 138.19 2.73 o 6 2 0 5.34 4.93 1.11 o 7 2 0 3.24 2.46 1.12 o 8 2 0 21.95 22.69 1.44 o 1 3 0 47.11 54.53 1.00 o 2 3 0 92.10 91.29 1.65 o 3 3 0 525.37 503.23 8.75 o 4 3 0 10.48 17.79 0.78 o 5 3 0 85.53 85.65 2.93 o 6 3 0 4.90 4.50 0.90 o 7 3 0 8.16 5.46 1.06 o 8 3 0 43.61 38.47 2.05 o 0 4 0 876.40 1243.27 25.54 o 1 4 0 91.60 116.76 1.89 o 2 4 0 11.08 7.15 0.47 o 3 4 0 104.90 114.73 2.11 o 4 4 0 38.36 36.36 1.13 o 5 4 0 44.92 42.02 1.51 o 6 4 0 0.58 1.03 0.88 o 7 4 0 1.16 1.38 1.04 o 8 4 0 76.63 62.16 2.48 o 1 5 0 24.58 29.47 0.76 o 2 5 0 66.23 83.04 1.62 o 3 5 0 171.72 200.44 4.55 o 4 5 0 6.94 5.88 0.71 o 5 5 0 71.34 62.14 1.67 o 6 5 0 7.85 4.39 0.98 o 7 5 0 23.05 18.78 1.40 o 8 5 0 6.64 6.39 1.99 o 0 6 0 48.14 71.67 1.93 o 1 6 0 7.77 7.46 0.49 o 2 6 0 100.54 110.69 2.08 o 3 6 0 41.81 47.28 1.31 o 4 6 0 6.23 2.61 0.90 o 5 6 0 54.94 53.49 1.59 o 6 6 0 15.71 10.81 1.08 o 7 6 0 3.18 4.51 1.43 o 1 7 0 43.01 43.78 1.47 o 2 7 0 23.35 30.45 1.02 o 3 7 0 10.07 13.07 0.80 o 4 7 0 27.61 36.10 1.36 o 5 7 0 112.18 100.05 2.37 o 6 7 0 20.72 18.00 1.36 o 7 7 0 8.96 9.73 1.64 o 0 8 0 544.34 586.05 13.77 o 1 8 0 38.17 40.07 1.55 o 2 8 0 25.18 31.57 1.11 o 3 8 0 21.57 24.14 1.13 o 4 8 0 10.91 11.40 1.00 o 5 8 0 23.89 26.04 1.34 o 6 8 0 30.66 23.30 1.58 o 1 9 0 148.26 165.03 3.81 o 2 9 0 157.81 184.03 3.92 o 3 9 0 35.15 35.94 2.27 o 4 9 0 30.64 32.53 1.53 o 5 9 0 17.64 20.97 1.73 o 6 9 0 7.76 6.78 1.84 o 0 10 0 423.05 399.06 12.14 o 1 10 0 77.65 73.61 2.44 o 2 10 0 52.03 60.52 2.26 o 3 10 0 4.14 5.58 1.24 o 4 10 0 14.06 12.08 1.41 o 5 10 0 5.01 1.96 1.63 o 1 11 0 48.65 61.58 2.32 o 2 11 0 140.48 146.51 5.29 o 3 11 0 22.16 16.67 1.92 o 4 11 0 3.65 1.17 1.68 o 0 12 0 18.97 22.34 2.85 o 1 12 0 38.94 41.39 2.10 o 2 12 0 31.20 45.01 2.59 o -9 0 1 3.50 -2.71 1.81 o -8 0 1 1.76 0.86 1.60 o -7 0 1 9.11 10.28 1.38 o -6 0 1 6.12 2.62 1.32 o -5 0 1 624.96 508.91 17.09 o -4 0 1 0.55 -0.41 0.62 o -3 0 1 59.98 45.66 1.74 o -2 0 1 19.15 18.07 0.92 o -1 0 1 66.84 60.88 1.35 o 0 0 1 940.75 854.17 24.34 o 1 0 1 182.48 148.90 3.15 o 2 0 1 1114.70 969.16 19.92 o 3 0 1 535.30 491.48 10.24 o 4 0 1 48.03 48.09 1.40 o 5 0 1 59.65 47.85 2.01 o 6 0 1 22.73 20.76 1.47 o 7 0 1 0.96 1.15 1.26 o 8 0 1 42.95 40.80 3.28 o -8 1 1 2.95 1.67 1.09 o -7 1 1 35.24 33.55 1.32 o -6 1 1 34.66 26.26 1.10 o -5 1 1 36.84 31.23 1.31 o -4 1 1 110.16 91.71 2.53 o -3 1 1 6.44 4.22 0.48 o -2 1 1 19198.99 17407.82 387.37 o -1 1 1 86.92 82.41 1.57 o 0 1 1 257.02 241.91 4.07 o 1 1 1 48.56 41.30 0.79 o 2 1 1 95.19 95.04 1.53 o 3 1 1 109.11 108.04 1.76 o 4 1 1 13.64 11.25 0.47 o 5 1 1 3.07 1.20 0.66 o 6 1 1 95.44 94.89 2.18 o 7 1 1 1.30 1.85 0.92 o 8 1 1 11.27 8.75 1.56 o -8 2 1 1.96 0.51 1.11 o -7 2 1 31.27 27.59 1.35 o -6 2 1 3.25 1.89 0.74 o -5 2 1 259.45 236.20 4.03 o -4 2 1 148.03 131.22 2.37 o -3 2 1 24.32 24.55 1.10 o -2 2 1 5332.82 5349.84 131.11 o -1 2 1 194.48 208.21 3.33 o 0 2 1 78.96 74.85 1.29 o 1 2 1 923.71 875.63 12.68 o 2 2 1 54.55 43.10 0.82 o 3 2 1 102.55 101.67 1.68 o 4 2 1 31.93 28.34 0.84 o 5 2 1 16.90 17.17 0.79 o 6 2 1 202.91 178.36 4.16 o 7 2 1 5.93 8.85 1.31 o 8 2 1 5.14 3.39 1.71 o -8 3 1 0.34 0.20 1.14 o -7 3 1 31.64 27.78 1.77 o -6 3 1 40.32 30.24 1.31 o -5 3 1 42.23 35.92 1.26 o -4 3 1 115.83 122.35 2.26 o -3 3 1 12.10 18.77 0.89 o -2 3 1 677.08 730.54 11.39 o -1 3 1 272.36 305.58 4.87 o 0 3 1 184.51 220.33 3.53 o 1 3 1 104.98 111.38 2.06 o 2 3 1 163.63 173.13 2.70 o 3 3 1 206.08 218.03 3.64 o 4 3 1 25.46 17.90 0.66 o 5 3 1 6.92 5.77 0.63 o 6 3 1 104.18 91.38 2.35 o 7 3 1 0.70 -1.46 1.43 o 8 3 1 2.76 0.08 1.47 o -8 4 1 0.87 0.19 1.19 o -7 4 1 7.24 6.57 1.14 o -6 4 1 0.45 1.38 1.06 o -5 4 1 28.62 30.92 1.34 o -4 4 1 45.65 38.52 1.19 o -3 4 1 12.85 14.52 0.61 o -2 4 1 368.58 458.32 7.27 o -1 4 1 2.87 0.16 0.32 o 0 4 1 83.49 132.76 2.20 o 1 4 1 1080.57 1387.58 20.09 o 2 4 1 150.33 168.77 2.68 o 3 4 1 403.05 464.08 6.93 o 4 4 1 33.66 26.00 1.08 o 5 4 1 20.19 19.87 1.88 o 6 4 1 45.71 42.91 1.89 o 7 4 1 0.17 2.39 1.44 o 8 4 1 34.00 34.43 2.12 o -8 5 1 6.67 5.42 1.84 o -7 5 1 0.20 0.17 1.10 o -6 5 1 2.15 2.07 0.94 o -5 5 1 6.15 8.65 1.15 o -4 5 1 47.53 37.23 1.19 o -3 5 1 52.34 54.93 1.86 o -2 5 1 111.92 123.95 2.21 o -1 5 1 41.46 36.27 0.91 o 0 5 1 37.38 39.21 0.88 o 1 5 1 234.27 296.96 4.51 o 2 5 1 37.12 55.99 1.49 o 3 5 1 184.72 201.79 3.22 o 4 5 1 9.22 6.55 0.72 o 5 5 1 4.90 3.23 0.79 o 6 5 1 30.46 27.86 2.32 o 7 5 1 15.40 11.54 1.58 o -7 6 1 28.28 24.38 1.51 o -6 6 1 0.96 0.92 0.92 o -5 6 1 1.72 0.79 0.87 o -4 6 1 34.93 37.31 1.35 o -3 6 1 7.68 6.25 0.63 o -2 6 1 246.51 240.08 4.03 o -1 6 1 35.81 39.49 1.34 o 0 6 1 0.30 0.25 0.39 o 1 6 1 160.86 237.56 3.72 o 2 6 1 10.39 15.26 0.86 o 3 6 1 293.72 301.56 5.03 o 4 6 1 26.14 22.78 1.07 o 5 6 1 17.80 16.17 1.06 o 6 6 1 29.19 24.85 1.50 o 7 6 1 5.28 2.01 1.58 o -7 7 1 12.77 13.71 1.44 o -6 7 1 3.81 3.06 1.04 o -5 7 1 16.42 18.13 1.11 o -4 7 1 85.15 81.03 2.07 o -3 7 1 14.02 19.48 0.89 o -2 7 1 87.69 83.09 1.74 o -1 7 1 86.52 108.28 2.26 o 0 7 1 94.10 114.61 2.16 o 1 7 1 89.71 108.58 2.08 o 2 7 1 11.45 13.09 1.30 o 3 7 1 88.74 105.03 2.15 o 4 7 1 36.10 25.43 1.21 o 5 7 1 16.04 16.07 1.27 o 6 7 1 7.48 5.67 1.37 o 7 7 1 15.36 5.81 1.91 o -6 8 1 7.43 10.69 1.50 o -5 8 1 14.73 13.43 1.30 o -4 8 1 12.04 14.10 1.15 o -3 8 1 25.89 29.39 1.24 o -2 8 1 91.54 95.42 2.15 o -1 8 1 122.37 132.27 2.71 o 0 8 1 179.87 219.28 4.09 o 1 8 1 15.82 20.94 1.00 o 2 8 1 85.70 92.24 2.10 o 3 8 1 43.07 44.83 1.60 o 4 8 1 23.33 19.68 1.42 o 5 8 1 9.57 5.87 1.46 o 6 8 1 11.89 8.42 1.46 o -6 9 1 16.09 17.17 2.03 o -5 9 1 4.87 2.95 1.25 o -4 9 1 4.99 6.71 1.28 o -3 9 1 32.30 31.30 1.47 o -2 9 1 376.05 364.80 6.55 o -1 9 1 93.88 101.89 2.32 o 0 9 1 113.67 120.73 2.85 o 1 9 1 11.45 14.23 1.37 o 2 9 1 3.14 1.64 1.00 o 3 9 1 1.49 1.71 0.96 o 4 9 1 38.05 42.57 1.97 o 5 9 1 8.41 7.62 1.44 o -5 10 1 30.97 24.75 1.80 o -4 10 1 52.04 50.85 2.13 o -3 10 1 43.93 46.52 2.03 o -2 10 1 20.17 26.37 1.60 o -1 10 1 95.11 116.05 3.22 o 0 10 1 223.90 249.83 5.73 o 1 10 1 22.28 26.37 1.61 o 2 10 1 24.04 15.88 1.29 o 3 10 1 2.82 1.87 1.24 o 4 10 1 22.71 21.33 1.64 o 5 10 1 0.32 -0.65 1.44 o -4 11 1 46.11 53.24 2.30 o -3 11 1 109.77 116.65 3.35 o -2 11 1 95.79 79.13 3.11 o -1 11 1 9.64 7.39 1.49 o 0 11 1 17.57 20.43 1.62 o 1 11 1 1.94 -0.03 1.32 o 2 11 1 2.88 3.20 1.65 o 3 11 1 5.93 4.48 2.13 o -2 12 1 28.85 29.78 2.30 o -1 12 1 2.26 0.27 1.50 o 0 12 1 36.55 36.42 2.04 o 1 12 1 8.91 6.11 1.51 o 2 12 1 0.70 0.53 2.09 o -9 0 2 26.48 26.93 4.33 o -8 0 2 0.68 4.40 1.75 o -7 0 2 5.25 5.26 1.30 o -6 0 2 43.60 27.27 1.59 o -5 0 2 10.53 7.27 1.86 o -4 0 2 1832.39 1755.46 95.35 o -3 0 2 30.76 22.77 1.39 o -2 0 2 9.20 9.02 0.71 o -1 0 2 4.62 4.35 0.34 o 0 0 2 7.24 8.41 0.51 o 1 0 2 405.99 454.23 9.40 o 2 0 2 138.42 145.47 3.20 o 3 0 2 25.21 24.66 1.11 o 4 0 2 930.45 934.51 19.31 o 5 0 2 3.47 7.00 1.04 o 6 0 2 8.75 5.82 1.17 o 7 0 2 5.26 2.65 2.07 o 8 0 2 22.62 27.76 3.09 o -8 1 2 2.35 1.14 1.09 o -7 1 2 209.70 180.23 4.77 o -6 1 2 17.42 17.78 0.96 o -5 1 2 6.49 6.15 0.64 o -4 1 2 1211.56 1019.01 28.24 o -3 1 2 81.88 73.23 1.42 o -2 1 2 119.50 97.70 1.81 o -1 1 2 295.70 248.05 4.45 o 0 1 2 1018.73 993.08 16.23 o 1 1 2 962.57 962.10 14.97 o 2 1 2 174.32 181.07 2.77 o 3 1 2 101.37 108.49 1.79 o 4 1 2 303.98 287.48 4.38 o 5 1 2 6.86 7.53 0.63 o 6 1 2 22.23 22.82 1.64 o 7 1 2 200.45 193.13 5.09 o 8 1 2 12.65 13.91 1.98 o -8 2 2 11.59 11.21 1.24 o -7 2 2 5.67 5.66 0.97 o -6 2 2 8.99 11.31 0.95 o -5 2 2 10.48 6.74 0.62 o -4 2 2 1540.53 1420.48 28.02 o -3 2 2 121.43 106.34 1.91 o -2 2 2 190.01 196.82 3.20 o -1 2 2 153.62 171.14 2.77 o 0 2 2 20.13 29.41 0.75 o 1 2 2 4.37 5.64 0.66 o 2 2 2 18.55 13.43 0.50 o 3 2 2 29.51 25.83 0.66 o 4 2 2 368.52 364.15 5.93 o 5 2 2 0.06 1.08 0.66 o 6 2 2 18.72 14.77 1.24 o 7 2 2 144.59 124.49 3.19 o 8 2 2 9.89 7.41 2.12 o -8 3 2 4.16 4.05 1.14 o -7 3 2 18.20 16.91 1.18 o -6 3 2 67.24 55.92 1.74 o -5 3 2 0.74 0.81 0.63 o -4 3 2 2044.61 1962.11 33.03 o -3 3 2 65.56 75.16 1.63 o -2 3 2 15.26 16.20 0.61 o -1 3 2 845.63 901.59 15.69 o 0 3 2 51.15 58.39 1.13 o 1 3 2 349.22 453.67 8.40 o 2 3 2 52.15 36.71 0.80 o 3 3 2 3.58 4.74 0.40 o 4 3 2 193.93 173.57 3.04 o 5 3 2 0.46 3.55 0.75 o 6 3 2 31.82 32.73 1.68 o 7 3 2 81.42 78.22 2.65 o 8 3 2 6.81 9.44 2.23 o -8 4 2 1.23 2.56 1.19 o -7 4 2 2.07 3.79 1.03 o -6 4 2 41.29 37.92 1.99 o -5 4 2 14.51 18.35 1.28 o -4 4 2 420.56 412.45 7.27 o -3 4 2 161.77 152.68 2.65 o -2 4 2 20.90 21.68 0.69 o -1 4 2 138.96 153.66 2.81 o 0 4 2 114.70 161.98 3.17 o 1 4 2 496.76 569.61 8.91 o 2 4 2 66.23 52.21 1.16 o 3 4 2 6.04 5.62 0.55 o 4 4 2 7.28 10.69 0.64 o 5 4 2 19.43 16.26 1.99 o 6 4 2 0.89 -0.65 1.14 o 7 4 2 46.98 45.91 2.14 o -8 5 2 0.52 -0.16 1.28 o -7 5 2 1.29 1.72 1.10 o -6 5 2 71.74 60.40 1.89 o -5 5 2 6.10 3.28 0.80 o -4 5 2 3.46 7.91 0.73 o -3 5 2 65.76 61.72 1.49 o -2 5 2 27.51 36.87 0.97 o -1 5 2 389.63 530.60 9.00 o 0 5 2 96.50 105.81 1.95 o 1 5 2 967.60 1262.80 19.45 o 2 5 2 142.12 133.77 2.60 o 3 5 2 24.82 20.86 0.94 o 4 5 2 10.47 10.08 0.82 o 5 5 2 15.33 14.17 1.13 o 6 5 2 45.51 42.62 1.84 o 7 5 2 21.15 20.29 1.75 o -7 6 2 3.03 2.80 1.15 o -6 6 2 24.14 16.63 1.16 o -5 6 2 34.62 36.07 1.71 o -4 6 2 62.92 70.24 2.16 o -3 6 2 35.96 31.99 1.00 o -2 6 2 103.81 114.49 2.54 o -1 6 2 335.54 428.51 7.39 o 0 6 2 119.50 149.28 2.65 o 1 6 2 195.17 252.18 4.20 o 2 6 2 6.22 4.86 0.56 o 3 6 2 20.10 27.80 1.07 o 4 6 2 1.17 0.72 0.85 o 5 6 2 33.63 23.45 1.47 o 6 6 2 7.17 8.89 1.48 o 7 6 2 14.87 13.61 1.87 o -7 7 2 1.30 2.50 1.37 o -6 7 2 13.68 14.30 1.35 o -5 7 2 2.02 2.45 1.19 o -4 7 2 266.25 233.60 4.86 o -3 7 2 70.67 67.30 1.73 o -2 7 2 166.05 180.72 3.46 o -1 7 2 33.32 44.10 1.41 o 0 7 2 13.83 12.99 0.89 o 1 7 2 55.38 60.12 1.44 o 2 7 2 5.00 4.08 0.80 o 3 7 2 18.79 17.00 1.23 o 4 7 2 53.89 45.07 1.83 o 5 7 2 4.09 2.59 1.17 o 6 7 2 1.14 0.22 1.32 o -6 8 2 21.55 19.21 1.52 o -5 8 2 2.46 4.61 1.27 o -4 8 2 54.11 50.11 1.78 o -3 8 2 124.35 139.69 4.45 o -2 8 2 206.76 217.47 4.12 o -1 8 2 74.53 92.09 2.12 o 0 8 2 3.11 2.07 0.75 o 1 8 2 0.18 -0.93 0.67 o 2 8 2 35.32 32.52 1.27 o 3 8 2 25.84 28.14 1.39 o 4 8 2 28.13 24.91 1.58 o 5 8 2 1.28 -1.34 1.27 o 6 8 2 3.46 4.13 1.53 o -6 9 2 1.86 2.40 1.41 o -5 9 2 2.02 -0.02 1.32 o -4 9 2 4.57 5.34 1.12 o -3 9 2 41.76 47.97 1.80 o -2 9 2 157.16 185.38 3.68 o -1 9 2 4.06 6.27 0.92 o 0 9 2 62.07 50.24 1.73 o 1 9 2 26.01 27.89 1.49 o 2 9 2 47.95 41.47 1.63 o 3 9 2 7.53 3.98 1.18 o 4 9 2 2.38 2.36 1.24 o 5 9 2 6.36 5.53 1.47 o -5 10 2 54.03 58.35 2.46 o -4 10 2 42.09 34.25 1.70 o -3 10 2 18.42 20.94 1.42 o -2 10 2 32.75 30.33 1.40 o -1 10 2 5.93 4.11 1.11 o 0 10 2 2.40 4.82 1.07 o 1 10 2 8.13 11.14 1.40 o 2 10 2 28.39 31.80 1.79 o 3 10 2 15.64 9.19 1.40 o 4 10 2 20.20 19.36 2.02 o -4 11 2 55.95 59.58 2.47 o -3 11 2 6.63 8.27 1.51 o -2 11 2 28.10 34.61 1.97 o -1 11 2 5.65 8.19 1.49 o 0 11 2 14.07 13.92 3.08 o 1 11 2 3.09 4.04 1.39 o 2 11 2 30.64 25.25 1.80 o 3 11 2 0.24 -1.42 1.64 o -2 12 2 8.67 13.37 1.98 o -1 12 2 3.42 2.38 1.61 o 0 12 2 7.96 12.79 2.57 o 1 12 2 2.92 2.69 2.13 o -8 0 3 11.27 8.60 1.73 o -7 0 3 0.14 1.97 1.17 o -6 0 3 0.04 -0.55 0.90 o -5 0 3 3.49 2.41 0.85 o -4 0 3 30.69 20.72 2.13 o -3 0 3 430.64 382.28 8.06 o -2 0 3 378.07 365.93 7.64 o -1 0 3 868.41 836.94 17.21 o 0 0 3 343.64 330.93 6.92 o 1 0 3 34.92 51.84 2.99 o 2 0 3 505.63 575.40 11.97 o 3 0 3 0.39 1.13 0.52 o 4 0 3 1.08 0.62 0.79 o 5 0 3 50.63 52.68 2.76 o 6 0 3 5.53 8.18 1.92 o 7 0 3 10.55 9.16 3.24 o -8 1 3 19.17 15.63 1.36 o -7 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