#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/26/2212621.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_2212621_Fobs loop_ _publ_author_name 'Butcher, Ray J.' 'Hijji, Yousef M.' 'Benjamin, Ellis' _publ_section_title ; 1-Methoxypyrrolidine-2,5-dione ; _journal_coeditor_code KP2077 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1502 _journal_page_last o1503 _journal_volume 63 _journal_year 2007 _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 105.964 _cell_angle_gamma 90.000 _cell_length_a 6.6549 _cell_length_b 7.5527 _cell_length_c 12.1051 _exptl_crystal_F_000 272.00 _reflns_d_resolution_high 0.6939 _[local]_cod_data_source_file kp2077Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' YH062AM in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 47.98 _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 0 738.47 740.80 14.29 o 3 0 0 55.99 62.52 1.08 o 4 0 0 187.69 205.06 3.05 o 5 0 0 980.67 915.18 12.50 o 6 0 0 1084.99 986.92 13.56 o 7 0 0 0.00 0.30 0.60 o 8 0 0 28.26 31.65 0.99 o 1 1 0 289.75 310.33 3.01 o 2 1 0 7.98 12.08 0.25 o 3 1 0 120.59 133.72 1.72 o 4 1 0 14.63 17.14 0.38 o 5 1 0 71.12 69.55 0.94 o 6 1 0 1.38 1.30 0.18 o 7 1 0 45.16 48.04 0.73 o 8 1 0 6.92 7.21 0.36 o 1 2 0 1.66 1.30 0.06 o 2 2 0 623.02 650.98 7.39 o 3 2 0 506.68 561.72 5.45 o 4 2 0 97.25 86.82 1.55 o 5 2 0 221.38 235.59 2.53 o 6 2 0 0.79 0.97 0.17 o 7 2 0 0.55 0.32 0.16 o 8 2 0 157.97 168.13 1.87 o 1 3 0 34.54 34.47 1.32 o 2 3 0 24.21 27.48 0.50 o 3 3 0 526.38 566.23 5.11 o 4 3 0 6.21 5.92 0.51 o 5 3 0 170.39 161.43 1.86 o 6 3 0 84.97 73.32 1.07 o 7 3 0 8.12 7.61 0.35 o 8 3 0 17.85 17.18 0.48 o 1 4 0 224.10 229.47 2.63 o 2 4 0 377.97 364.17 4.24 o 3 4 0 5.16 6.31 0.26 o 4 4 0 52.11 62.91 1.27 o 5 4 0 255.27 232.06 2.57 o 6 4 0 1.08 0.47 0.15 o 7 4 0 1.77 1.94 0.21 o 8 4 0 0.20 0.21 0.19 o 1 5 0 276.47 286.51 3.86 o 2 5 0 22.10 18.27 0.38 o 3 5 0 92.28 93.70 1.88 o 4 5 0 17.52 14.06 0.44 o 5 5 0 75.57 68.15 1.03 o 6 5 0 0.27 0.68 0.24 o 7 5 0 44.43 42.20 0.76 o 8 5 0 30.03 28.70 1.06 o 0 6 0 187.85 210.85 3.04 o 1 6 0 132.85 146.67 2.17 o 2 6 0 134.33 140.90 1.58 o 3 6 0 103.23 93.80 1.45 o 4 6 0 216.22 206.32 2.93 o 5 6 0 1.51 0.90 0.21 o 6 6 0 33.40 30.78 0.70 o 7 6 0 4.35 4.06 0.33 o 1 7 0 69.76 65.78 1.29 o 2 7 0 5.21 6.67 0.29 o 3 7 0 3.02 3.33 0.24 o 4 7 0 37.71 35.72 0.71 o 5 7 0 61.29 59.37 1.18 o 6 7 0 8.22 8.10 0.47 o 0 8 0 16.26 15.01 0.94 o 1 8 0 71.20 69.98 1.19 o 2 8 0 61.01 57.69 1.28 o 3 8 0 2.44 2.12 0.31 o 4 8 0 0.29 0.39 0.21 o 5 8 0 0.65 0.50 0.24 o 6 8 0 13.83 14.19 1.27 o 1 9 0 10.52 10.15 0.60 o 2 9 0 2.71 2.70 0.34 o 3 9 0 16.39 18.02 1.05 o 4 9 0 9.25 9.19 0.59 o 0 10 0 24.70 25.65 1.41 o 1 10 0 9.21 10.99 0.68 o 2 10 0 1.47 3.06 0.59 o 3 10 0 0.47 0.20 0.41 o -8 1 1 81.80 79.51 1.22 o -7 1 1 2.94 2.80 0.20 o -6 1 1 254.19 237.28 2.27 o -5 1 1 316.31 317.53 2.59 o -4 1 1 38.42 32.77 0.39 o -3 1 1 196.19 185.27 1.87 o -2 1 1 1986.15 1878.08 19.68 o -1 1 1 1346.48 1267.07 10.25 o 0 1 1 829.99 834.46 7.20 o 1 1 1 0.23 0.17 0.08 o 2 1 1 948.03 953.12 10.65 o 3 1 1 385.17 390.70 6.59 o 4 1 1 15.56 9.95 0.26 o 5 1 1 4.46 5.65 0.23 o 6 1 1 39.77 38.85 0.80 o 7 1 1 5.76 5.44 0.29 o 8 1 1 68.36 69.35 1.13 o -8 2 1 6.65 7.80 0.33 o -7 2 1 1.61 2.24 0.19 o -6 2 1 2.56 1.92 0.17 o -5 2 1 85.73 79.42 0.91 o -4 2 1 130.15 168.17 1.57 o -3 2 1 312.25 346.89 4.10 o -2 2 1 317.91 332.86 2.90 o -1 2 1 12.82 15.73 0.19 o 0 2 1 2301.73 2218.80 26.18 o 1 2 1 106.73 117.26 1.04 o 2 2 1 479.46 507.49 3.92 o 3 2 1 212.61 226.85 2.32 o 4 2 1 10.49 13.34 0.47 o 5 2 1 101.61 101.06 1.26 o 6 2 1 290.79 284.70 3.07 o 7 2 1 0.90 1.03 0.22 o 8 2 1 0.49 0.60 0.19 o -8 3 1 5.76 6.13 0.33 o -7 3 1 72.91 77.80 1.17 o -6 3 1 0.07 0.18 0.10 o -5 3 1 0.84 0.89 0.13 o -4 3 1 0.13 0.23 0.17 o -3 3 1 1018.51 1015.52 9.71 o -2 3 1 589.96 601.32 12.55 o -1 3 1 20.29 22.30 0.41 o 0 3 1 8.44 5.53 0.25 o 1 3 1 158.65 163.49 1.89 o 2 3 1 348.60 390.71 3.77 o 3 3 1 1411.11 1472.22 12.48 o 4 3 1 8.57 6.40 0.23 o 5 3 1 9.62 5.94 0.30 o 6 3 1 55.64 53.01 0.86 o 7 3 1 0.46 0.19 0.16 o 8 3 1 43.80 46.37 0.81 o -8 4 1 5.13 5.40 0.31 o -7 4 1 16.83 14.61 0.42 o -6 4 1 3.18 4.14 0.20 o -5 4 1 51.85 51.23 0.81 o -4 4 1 0.22 0.30 0.12 o -3 4 1 386.73 405.20 4.76 o -2 4 1 88.19 94.09 1.04 o -1 4 1 113.82 113.39 1.61 o 0 4 1 43.60 40.36 0.96 o 1 4 1 18.87 21.65 0.40 o 2 4 1 4.74 3.30 0.16 o 3 4 1 223.93 217.87 2.04 o 4 4 1 93.28 84.56 1.54 o 5 4 1 8.60 11.98 0.37 o 6 4 1 2.30 4.70 0.45 o 7 4 1 0.02 0.08 0.17 o 8 4 1 7.64 6.86 0.45 o -8 5 1 1.17 1.54 0.38 o -7 5 1 48.30 43.17 0.77 o -6 5 1 19.46 20.56 0.48 o -5 5 1 3.50 2.68 0.21 o -4 5 1 191.38 177.51 2.36 o -3 5 1 60.19 59.06 0.97 o -2 5 1 57.90 58.46 0.67 o -1 5 1 56.62 57.91 1.44 o 0 5 1 3.78 2.66 0.76 o 1 5 1 29.13 27.40 0.67 o 2 5 1 28.04 25.72 0.56 o 3 5 1 325.93 350.36 4.65 o 4 5 1 23.81 20.94 0.55 o 5 5 1 6.62 6.75 0.30 o 6 5 1 2.32 2.39 0.23 o 7 5 1 75.81 78.59 1.27 o -7 6 1 0.70 0.38 0.23 o -6 6 1 69.03 70.48 1.31 o -5 6 1 10.28 10.77 0.38 o -4 6 1 16.97 18.45 0.46 o -3 6 1 47.92 44.28 0.72 o -2 6 1 45.94 45.84 0.60 o -1 6 1 3.86 3.74 0.32 o 0 6 1 41.08 35.98 0.67 o 1 6 1 0.08 0.69 0.28 o 2 6 1 0.24 0.54 0.12 o 3 6 1 146.70 148.16 3.60 o 4 6 1 41.83 42.75 0.88 o 5 6 1 56.67 55.85 1.09 o 6 6 1 1.28 1.22 0.25 o 7 6 1 11.91 12.39 0.73 o -6 7 1 7.76 7.52 0.39 o -5 7 1 53.17 51.56 1.07 o -4 7 1 154.04 150.29 2.15 o -3 7 1 25.89 27.44 0.80 o -2 7 1 237.13 231.14 2.34 o -1 7 1 0.18 0.80 0.19 o 0 7 1 4.52 3.46 0.20 o 1 7 1 100.78 103.71 2.76 o 2 7 1 19.35 21.21 0.53 o 3 7 1 15.64 15.86 0.66 o 4 7 1 0.03 0.09 0.17 o 5 7 1 0.72 1.08 0.23 o 6 7 1 7.33 6.55 0.38 o -6 8 1 1.39 1.04 0.35 o -5 8 1 0.44 0.48 0.24 o -4 8 1 156.39 162.92 2.36 o -3 8 1 147.72 150.07 2.51 o -2 8 1 21.06 19.80 0.68 o -1 8 1 0.09 0.64 0.19 o 0 8 1 74.53 76.22 2.93 o 1 8 1 132.91 129.54 1.86 o 2 8 1 420.67 429.25 4.18 o 3 8 1 25.28 27.49 0.87 o 4 8 1 41.89 42.14 0.98 o 5 8 1 35.28 36.95 1.11 o -5 9 1 1.82 2.09 0.40 o -4 9 1 6.02 6.91 0.52 o -3 9 1 67.44 70.88 1.53 o -2 9 1 38.41 39.43 1.04 o -1 9 1 135.88 135.09 2.53 o 0 9 1 31.19 33.99 1.61 o 1 9 1 140.67 138.67 2.60 o 2 9 1 2.49 2.80 0.36 o 3 9 1 14.81 13.77 0.67 o 4 9 1 64.65 69.35 1.61 o -3 10 1 0.44 1.12 0.45 o -2 10 1 38.08 40.38 1.88 o -1 10 1 111.74 108.93 3.34 o 0 10 1 16.10 17.05 1.20 o 1 10 1 2.72 2.30 0.58 o 2 10 1 20.55 20.14 1.21 o -9 0 2 13.55 15.33 0.74 o -8 0 2 118.81 124.18 2.34 o -7 0 2 7.38 4.99 0.38 o -6 0 2 89.51 88.74 1.28 o -5 0 2 26.16 31.01 0.53 o -4 0 2 568.08 609.87 5.72 o -3 0 2 533.06 526.51 4.92 o -2 0 2 305.50 330.43 4.12 o -1 0 2 503.96 504.33 7.20 o 0 0 2 260.48 274.74 3.60 o 1 0 2 13.02 12.23 0.18 o 2 0 2 2265.85 2210.27 32.25 o 3 0 2 486.36 540.09 7.41 o 4 0 2 1.40 4.90 0.28 o 5 0 2 216.96 212.91 3.80 o 6 0 2 269.03 281.33 4.30 o 7 0 2 0.04 0.22 0.24 o 8 0 2 196.95 211.20 3.60 o -9 1 2 30.17 33.26 1.70 o -8 1 2 117.89 117.61 1.60 o -7 1 2 7.39 6.13 0.26 o -6 1 2 242.96 221.95 2.14 o -5 1 2 556.67 536.24 3.87 o -4 1 2 40.27 36.67 0.35 o -3 1 2 229.67 235.74 1.62 o -2 1 2 275.43 249.67 1.69 o -1 1 2 1255.45 1126.11 13.78 o 1 1 2 1007.15 1012.51 7.48 o 2 1 2 179.24 197.40 1.46 o 3 1 2 623.83 680.48 7.76 o 4 1 2 34.85 31.58 0.52 o 5 1 2 0.89 0.72 0.13 o 6 1 2 26.31 28.35 0.58 o 7 1 2 18.22 18.49 0.50 o 8 1 2 1.36 1.95 0.28 o -9 2 2 0.01 0.21 0.52 o -8 2 2 0.11 0.28 0.16 o -7 2 2 0.99 2.62 0.39 o -6 2 2 91.29 87.55 1.03 o -5 2 2 328.07 305.69 2.54 o -4 2 2 21.33 18.95 0.25 o -3 2 2 85.50 85.91 0.66 o -2 2 2 93.91 99.16 0.73 o -1 2 2 741.03 774.15 5.93 o 1 2 2 2289.50 2300.19 26.51 o 2 2 2 796.78 805.06 6.17 o 3 2 2 180.44 200.97 2.09 o 4 2 2 0.73 0.71 0.12 o 5 2 2 449.91 415.43 4.23 o 6 2 2 431.24 379.68 3.97 o 7 2 2 1.80 2.66 0.24 o 8 2 2 23.84 26.49 0.68 o -8 3 2 14.58 14.84 0.44 o -7 3 2 119.39 111.70 1.33 o -6 3 2 2.65 2.84 0.17 o -5 3 2 1.35 0.57 0.11 o -4 3 2 16.29 19.76 0.35 o -3 3 2 2.66 3.91 0.13 o -2 3 2 32.52 36.39 0.44 o -1 3 2 2041.61 2038.35 20.78 o 0 3 2 6.06 8.82 0.21 o 1 3 2 47.29 43.40 0.53 o 2 3 2 94.56 111.56 1.06 o 3 3 2 2.62 2.58 0.15 o 4 3 2 70.79 79.38 1.99 o 5 3 2 289.34 282.03 4.32 o 6 3 2 1.24 1.78 0.22 o 7 3 2 13.19 14.04 0.45 o 8 3 2 0.21 0.32 0.22 o -8 4 2 76.68 78.68 1.13 o -7 4 2 0.08 0.20 0.15 o -6 4 2 25.74 22.50 0.42 o -5 4 2 260.33 255.03 2.68 o -4 4 2 6.64 8.57 0.26 o -3 4 2 472.48 461.33 4.53 o -2 4 2 162.00 160.47 2.04 o -1 4 2 348.80 365.85 4.81 o 0 4 2 87.33 94.83 1.92 o 1 4 2 196.12 188.65 1.92 o 2 4 2 118.79 133.65 1.14 o 3 4 2 12.60 11.55 0.31 o 4 4 2 50.45 45.66 1.07 o 5 4 2 0.59 2.56 0.21 o 6 4 2 30.17 25.89 0.59 o 7 4 2 2.76 3.55 0.28 o 8 4 2 11.01 10.85 0.90 o -8 5 2 2.68 2.83 0.33 o -7 5 2 3.89 4.39 0.31 o -6 5 2 74.19 67.52 0.85 o -5 5 2 275.24 245.12 2.69 o -4 5 2 15.53 10.40 0.32 o -3 5 2 173.58 182.22 1.99 o -2 5 2 129.48 129.44 1.24 o -1 5 2 28.31 33.37 0.71 o 0 5 2 165.37 175.72 2.11 o 1 5 2 138.76 147.91 1.60 o 2 5 2 1.31 1.06 0.18 o 3 5 2 63.20 56.73 0.99 o 4 5 2 104.69 92.08 1.44 o 5 5 2 0.97 2.92 0.23 o 6 5 2 5.85 5.13 0.31 o 7 5 2 16.38 15.65 0.53 o -7 6 2 10.22 10.09 0.67 o -6 6 2 5.08 4.29 0.29 o -5 6 2 29.71 30.19 0.74 o -4 6 2 0.94 0.54 0.14 o -3 6 2 3.73 4.60 0.23 o -2 6 2 6.67 11.08 1.09 o -1 6 2 37.23 40.49 0.86 o 0 6 2 137.24 141.46 2.56 o 2 6 2 435.28 427.18 5.48 o 3 6 2 5.68 5.18 0.31 o 4 6 2 34.73 31.43 0.97 o 5 6 2 53.22 52.26 1.05 o 6 6 2 5.04 5.00 0.37 o 7 6 2 114.71 115.46 2.53 o -7 7 2 5.36 4.91 0.73 o -6 7 2 5.88 6.97 0.38 o -5 7 2 88.91 85.46 1.28 o -4 7 2 143.45 134.79 1.97 o -3 7 2 8.23 8.17 0.39 o -2 7 2 2.01 1.76 0.24 o -1 7 2 0.02 0.01 0.15 o 0 7 2 8.98 8.80 0.34 o 1 7 2 99.61 105.39 1.94 o 2 7 2 42.63 43.20 0.68 o 3 7 2 116.81 117.29 1.81 o 4 7 2 0.11 0.18 0.18 o 5 7 2 0.23 0.28 0.20 o 6 7 2 9.03 9.76 0.51 o -6 8 2 2.01 1.78 0.31 o -5 8 2 19.60 20.64 0.60 o -4 8 2 13.65 14.49 0.55 o -3 8 2 57.94 57.07 1.26 o -2 8 2 31.82 32.08 0.86 o -1 8 2 208.33 208.50 3.19 o 0 8 2 0.09 0.47 0.24 o 1 8 2 0.11 1.10 0.47 o 2 8 2 0.13 1.49 0.55 o 3 8 2 0.05 -0.08 0.21 o 4 8 2 38.74 41.42 1.15 o 5 8 2 23.00 22.29 1.20 o -5 9 2 4.50 4.77 0.63 o -4 9 2 56.21 59.00 1.17 o -3 9 2 43.83 43.36 1.62 o -2 9 2 0.75 0.63 0.37 o -1 9 2 13.50 11.90 1.00 o 0 9 2 17.31 16.34 0.86 o 1 9 2 43.31 49.11 1.29 o 2 9 2 21.32 22.69 0.83 o 3 9 2 1.07 0.47 0.30 o 4 9 2 1.00 1.64 0.37 o -2 10 2 120.27 119.81 2.52 o -1 10 2 107.37 110.51 2.35 o 0 10 2 10.02 11.24 0.69 o 1 10 2 0.07 -0.24 0.40 o 2 10 2 0.51 1.09 0.49 o -9 1 3 4.53 5.78 0.36 o -8 1 3 49.21 48.95 0.88 o -7 1 3 7.98 9.91 0.35 o -6 1 3 13.47 12.83 0.32 o -5 1 3 348.82 359.08 2.65 o -4 1 3 137.43 163.26 1.18 o -3 1 3 797.60 869.31 6.07 o -1 1 3 1617.16 1532.19 12.99 o 0 1 3 1745.16 1724.81 14.20 o 1 1 3 584.57 601.36 3.90 o 2 1 3 559.16 577.97 3.81 o 3 1 3 833.43 906.39 6.40 o 4 1 3 61.20 57.93 0.79 o 5 1 3 424.72 406.76 4.83 o 6 1 3 13.69 14.08 0.41 o 7 1 3 6.75 7.54 0.34 o 8 1 3 59.70 63.47 1.10 o -9 2 3 43.48 49.71 2.09 o -8 2 3 0.75 0.91 0.18 o -7 2 3 31.94 28.75 0.56 o -6 2 3 107.25 100.47 1.02 o -5 2 3 182.06 167.50 1.50 o -4 2 3 8.67 9.59 0.16 o -3 2 3 148.22 152.10 1.10 o -2 2 3 2.37 2.60 0.08 o -1 2 3 322.09 338.33 2.80 o 0 2 3 292.07 344.13 2.90 o 1 2 3 494.84 535.82 3.28 o 2 2 3 104.84 132.22 1.04 o 3 2 3 23.42 21.38 0.28 o 4 2 3 2.13 4.58 0.20 o 5 2 3 7.51 11.29 0.34 o 6 2 3 0.15 0.20 0.15 o 7 2 3 24.74 24.31 0.59 o 8 2 3 37.61 38.61 0.93 o -9 3 3 41.59 43.28 1.25 o -8 3 3 11.26 13.45 0.42 o -7 3 3 68.17 60.20 0.86 o -6 3 3 54.69 58.82 0.72 o -5 3 3 216.71 201.96 1.78 o -4 3 3 29.31 36.65 0.47 o -3 3 3 133.37 141.26 1.05 o -2 3 3 89.37 94.79 0.80 o -1 3 3 232.56 254.74 1.79 o 0 3 3 125.50 111.81 1.04 o 1 3 3 0.02 0.40 0.11 o 2 3 3 13.74 13.71 0.20 o 3 3 3 197.47 227.34 1.91 o 4 3 3 12.17 11.45 0.31 o 5 3 3 9.00 12.12 0.36 o 6 3 3 33.43 33.03 0.66 o 7 3 3 8.85 9.50 0.39 o 8 3 3 79.52 73.88 2.25 o -8 4 3 6.66 6.04 0.48 o -7 4 3 5.93 4.78 0.26 o -6 4 3 42.21 39.33 0.58 o -5 4 3 170.26 161.36 1.51 o -4 4 3 36.82 29.05 0.46 o -3 4 3 1.13 0.84 0.08 o -2 4 3 188.01 192.09 1.63 o -1 4 3 137.60 139.97 1.46 o 0 4 3 1.32 0.87 0.09 o 1 4 3 11.18 10.73 0.24 o 2 4 3 0.04 0.12 0.06 o 3 4 3 10.89 9.63 0.29 o 4 4 3 33.19 28.91 0.56 o 5 4 3 12.04 13.69 0.40 o 6 4 3 101.41 98.67 1.38 o 7 4 3 11.51 12.55 0.46 o -8 5 3 0.46 0.92 0.26 o -7 5 3 86.97 84.65 1.29 o -6 5 3 0.03 0.12 0.15 o -5 5 3 70.57 67.78 0.89 o -4 5 3 105.54 94.63 1.08 o -3 5 3 127.43 125.75 1.38 o -2 5 3 402.73 411.68 3.99 o -1 5 3 92.00 100.40 1.35 o 0 5 3 101.74 87.19 1.26 o 1 5 3 444.32 451.23 4.37 o 2 5 3 71.56 71.72 0.83 o 3 5 3 547.56 547.05 6.43 o 4 5 3 32.54 30.56 0.71 o 5 5 3 1.45 0.93 0.18 o 6 5 3 3.23 2.79 0.26 o 7 5 3 33.69 33.14 0.91 o -7 6 3 1.06 1.22 0.24 o -6 6 3 20.29 17.48 0.51 o -5 6 3 0.13 0.07 0.16 o -4 6 3 140.11 144.58 1.75 o -3 6 3 134.55 132.95 1.60 o -2 6 3 70.21 68.08 1.23 o -1 6 3 39.81 48.14 0.81 o 0 6 3 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