#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/80/2018030.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_2018030_Fobs loop_ _publ_author_name 'Hu, Xiaosong' 'Zhang, Wenhui' 'Oliver, Allen G.' 'Serianni, Anthony S.' _publ_section_title ; Methyl 2-acetamido-2-deoxy-\b-D-glucopyranoside dihydrate and methyl 2-formamido-2-deoxy-\b-D-glucopyranoside ; _journal_coeditor_code FA3249 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o146 _journal_page_last o150 _journal_volume 67 _journal_year 2011 _space_group_IT_number 19 _symmetry_space_group_name_Hall 'P 2ac 2ab' _symmetry_space_group_name_H-M 'P 21 21 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 4.6886 _cell_length_b 14.4501 _cell_length_c 34.7880 _exptl_crystal_F_000 1088.00 _reflns_d_resolution_high 0.8222 _[local]_cod_data_source_file fa3249Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' nd09011 in P2(1)2(1)2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 171.69 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' '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 6657.67 7050.06 77.93 o 4 0 0 2414.25 2361.21 65.00 o 1 1 0 1530.40 1400.69 18.86 o 2 1 0 0.01 25.38 8.20 o 3 1 0 184.95 190.91 20.16 o 4 1 0 202.03 179.22 12.79 o 5 1 0 2.03 -3.07 8.26 o 0 2 0 3724.60 3390.92 43.63 o 1 2 0 797.88 763.00 20.54 o 2 2 0 49.16 47.73 8.69 o 3 2 0 48.26 45.14 15.83 o 4 2 0 492.36 478.37 19.78 o 5 2 0 210.47 184.90 12.27 o 1 3 0 980.68 1017.37 22.31 o 2 3 0 17.14 8.28 7.53 o 3 3 0 1.83 -12.99 12.99 o 4 3 0 2.83 5.36 12.09 o 5 3 0 138.57 141.45 16.89 o 0 4 0 22945.62 21442.87 175.09 o 1 4 0 4572.31 4463.11 77.23 o 2 4 0 8325.72 8486.08 66.96 o 3 4 0 1810.54 1893.37 65.92 o 4 4 0 826.25 825.42 62.66 o 5 4 0 84.91 94.31 13.13 o 1 5 0 31.60 30.44 7.85 o 2 5 0 299.77 312.00 15.24 o 3 5 0 350.71 359.95 26.09 o 4 5 0 22.09 34.80 15.51 o 5 5 0 8.81 17.78 15.22 o 0 6 0 734.52 719.61 25.21 o 1 6 0 146.48 158.86 10.31 o 2 6 0 823.49 831.82 23.54 o 3 6 0 212.93 182.49 21.58 o 4 6 0 1028.22 964.08 32.97 o 5 6 0 0.13 2.21 9.84 o 1 7 0 176.90 262.34 14.40 o 2 7 0 623.28 684.53 23.44 o 3 7 0 96.01 81.48 19.31 o 4 7 0 23.73 -2.34 10.77 o 5 7 0 187.97 284.51 42.10 o 0 8 0 491.55 522.68 26.84 o 1 8 0 549.83 588.64 21.14 o 2 8 0 1076.56 1025.62 42.61 o 3 8 0 19.74 -13.60 18.11 o 4 8 0 54.93 41.61 11.78 o 5 8 0 67.00 57.75 12.23 o 1 9 0 85.07 66.71 14.18 o 2 9 0 106.36 86.04 24.28 o 3 9 0 61.25 76.05 12.11 o 4 9 0 60.23 42.29 10.77 o 0 10 0 524.73 555.78 46.15 o 1 10 0 485.16 475.36 26.86 o 2 10 0 74.77 104.75 31.27 o 3 10 0 59.58 61.00 21.59 o 4 10 0 10.49 1.58 14.52 o 1 11 0 144.22 123.21 23.85 o 2 11 0 98.53 90.54 12.47 o 3 11 0 58.65 67.82 18.78 o 4 11 0 51.91 79.55 12.71 o 1 12 0 34.10 18.38 10.36 o 2 12 0 1.33 4.64 11.77 o 3 12 0 171.41 146.27 16.03 o 4 12 0 15.93 1.53 7.48 o 1 13 0 270.18 248.98 14.88 o 2 13 0 19.91 12.82 10.09 o 3 13 0 170.33 207.80 23.04 o 0 14 0 893.11 982.84 58.03 o 1 14 0 3241.97 3334.99 66.93 o 2 14 0 131.14 165.54 13.32 o 3 14 0 2.77 -3.82 8.27 o 1 15 0 18.10 25.20 11.07 o 2 15 0 30.99 50.07 11.66 o 0 16 0 898.86 1077.34 51.92 o 1 16 0 63.12 69.43 9.35 o 1 17 0 274.52 360.65 33.71 o 1 0 1 818.31 738.22 12.16 o 2 0 1 206.57 241.41 11.91 o 3 0 1 17.38 14.05 14.38 o 4 0 1 117.55 107.26 11.19 o 5 0 1 57.61 59.96 12.36 o -5 1 1 33.00 40.36 8.75 o -4 1 1 66.94 71.20 10.36 o -3 1 1 530.20 635.53 35.53 o -2 1 1 393.70 478.08 18.72 o -1 1 1 1588.53 1430.76 17.01 o 0 1 1 2217.44 1996.23 17.55 o 1 1 1 1612.46 1429.88 17.49 o 2 1 1 386.80 459.26 18.29 o 3 1 1 527.91 623.47 31.89 o 4 1 1 67.25 62.06 10.45 o 5 1 1 32.96 30.28 8.15 o -5 2 1 25.03 19.17 9.38 o -4 2 1 119.24 124.69 12.62 o -3 2 1 44.86 23.99 16.47 o -2 2 1 4916.21 4958.19 52.22 o -1 2 1 29478.50 27032.16 407.11 o 0 2 1 16715.54 15420.98 98.93 o 1 2 1 29477.23 27344.08 372.38 o 2 2 1 4901.78 4890.74 53.94 o 3 2 1 44.01 28.79 16.31 o 4 2 1 119.52 115.43 12.04 o 5 2 1 24.93 21.59 7.73 o -5 3 1 530.66 582.28 23.83 o -4 3 1 44.75 48.01 14.44 o -3 3 1 1404.19 1444.71 42.80 o -2 3 1 435.87 449.50 17.02 o -1 3 1 1420.40 1366.54 24.95 o 0 3 1 3074.25 2920.76 47.36 o 1 3 1 1414.01 1339.82 25.91 o 2 3 1 439.48 419.52 16.69 o 3 3 1 1403.68 1294.56 45.32 o 4 3 1 43.41 55.46 12.55 o 5 3 1 526.51 514.16 41.53 o -5 4 1 172.34 129.40 33.00 o -4 4 1 261.17 229.55 21.34 o -3 4 1 222.86 225.82 23.62 o -2 4 1 727.16 801.90 21.44 o -1 4 1 76.43 60.19 9.03 o 0 4 1 1950.63 1899.85 22.92 o 1 4 1 76.73 79.84 10.12 o 2 4 1 722.26 797.23 21.79 o 3 4 1 222.52 233.50 23.55 o 4 4 1 261.11 229.15 18.57 o 5 4 1 171.32 177.99 17.63 o -5 5 1 24.30 43.71 18.21 o -4 5 1 301.94 282.71 21.07 o -3 5 1 167.76 142.58 25.21 o -2 5 1 3538.43 3737.55 41.78 o -1 5 1 1438.56 1343.46 27.30 o 0 5 1 1400.21 1353.63 21.34 o 1 5 1 1466.60 1371.86 25.69 o 2 5 1 3514.00 3686.24 40.10 o 3 5 1 165.65 173.73 20.58 o 4 5 1 300.27 286.80 30.81 o 5 5 1 24.82 7.68 9.81 o -5 6 1 121.98 123.34 21.19 o -4 6 1 97.83 93.86 15.48 o -3 6 1 310.88 343.41 30.81 o -2 6 1 249.90 231.99 15.17 o -1 6 1 606.01 629.80 19.73 o 0 6 1 235.09 270.70 11.65 o 1 6 1 606.74 585.25 17.14 o 2 6 1 249.35 221.53 14.22 o 3 6 1 304.62 315.40 25.19 o 4 6 1 97.16 68.23 13.02 o 5 6 1 121.67 128.99 26.88 o -5 7 1 10.28 -4.65 27.17 o -4 7 1 158.50 131.37 13.53 o -3 7 1 13.90 20.64 23.77 o -2 7 1 283.87 282.80 16.65 o -1 7 1 549.59 576.29 18.53 o 0 7 1 2539.29 2512.48 30.08 o 1 7 1 550.27 542.20 18.98 o 2 7 1 283.92 296.57 17.00 o 3 7 1 14.02 -3.37 15.58 o 4 7 1 159.14 133.40 13.66 o 5 7 1 10.26 13.05 15.93 o -5 8 1 47.65 44.66 14.22 o -4 8 1 30.06 11.28 11.12 o -3 8 1 135.18 117.10 16.67 o -2 8 1 193.99 177.06 21.61 o -1 8 1 317.65 376.45 17.35 o 0 8 1 53.05 59.80 11.02 o 1 8 1 316.36 378.00 22.16 o 2 8 1 197.51 218.74 24.84 o 3 8 1 137.20 118.70 18.83 o 4 8 1 30.55 15.35 11.07 o 5 8 1 46.42 36.41 10.81 o -4 9 1 149.54 133.64 16.75 o -3 9 1 0.62 -13.93 13.93 o -2 9 1 603.14 577.51 39.69 o -1 9 1 602.23 581.89 26.95 o 0 9 1 759.77 684.74 27.73 o 1 9 1 603.61 607.02 26.15 o 2 9 1 601.66 558.95 32.80 o 3 9 1 0.72 2.55 11.52 o 4 9 1 150.76 133.65 20.24 o -4 10 1 161.24 171.91 13.15 o -3 10 1 11.20 -9.42 14.38 o -2 10 1 398.77 399.43 35.84 o -1 10 1 217.88 234.61 20.22 o 0 10 1 304.31 371.78 25.22 o 1 10 1 220.20 231.96 21.43 o 2 10 1 399.18 356.08 30.73 o 3 10 1 10.81 14.95 14.57 o 4 10 1 161.86 170.63 26.14 o -4 11 1 185.43 195.04 18.68 o -3 11 1 18.33 -4.66 16.44 o -2 11 1 23.67 11.81 16.13 o -1 11 1 223.06 206.68 24.67 o 0 11 1 45.09 46.95 22.64 o 1 11 1 224.52 222.20 28.02 o 2 11 1 24.24 30.18 10.90 o 3 11 1 17.16 31.38 17.00 o 4 11 1 185.94 220.77 60.88 o -4 12 1 65.70 58.38 7.74 o -3 12 1 177.22 156.88 22.90 o -2 12 1 221.53 192.23 14.69 o -1 12 1 358.28 291.60 14.65 o 0 12 1 219.13 155.03 54.05 o 1 12 1 363.00 304.06 18.09 o 2 12 1 218.99 181.56 15.28 o 3 12 1 176.09 187.14 16.90 o 4 12 1 66.78 73.55 7.89 o -3 13 1 39.48 53.63 10.32 o -2 13 1 47.74 44.46 15.24 o -1 13 1 22.37 20.80 15.51 o 0 13 1 656.61 657.53 24.82 o 1 13 1 22.65 8.12 9.68 o 2 13 1 47.35 34.79 9.91 o 3 13 1 39.80 22.56 11.00 o -3 14 1 27.26 38.82 8.68 o -2 14 1 2.03 10.58 10.12 o -1 14 1 270.25 246.56 14.75 o 0 14 1 7.04 6.53 12.92 o 1 14 1 270.32 227.56 13.77 o 2 14 1 2.00 -3.98 13.37 o 3 14 1 26.88 32.31 7.93 o -2 15 1 80.88 94.44 12.80 o -1 15 1 549.24 605.23 25.31 o 0 15 1 18.37 -11.56 11.56 o 1 15 1 547.92 599.70 25.03 o 2 15 1 78.74 64.86 12.23 o -1 16 1 45.82 49.04 9.48 o 0 16 1 2168.06 2578.44 46.56 o 1 16 1 46.58 51.62 9.62 o -1 17 1 151.64 211.36 21.62 o 0 17 1 63.91 78.29 13.40 o 1 17 1 151.71 149.92 12.09 o 0 0 2 647.65 617.58 17.35 o 1 0 2 23129.34 21445.66 158.38 o 2 0 2 18245.60 18239.85 116.71 o 3 0 2 1.19 14.45 13.71 o 4 0 2 539.07 505.17 19.40 o 5 0 2 13.73 9.66 7.93 o -5 1 2 209.06 205.92 14.62 o -4 1 2 110.11 89.32 10.37 o -3 1 2 97.16 118.83 18.92 o -2 1 2 1369.98 1453.55 29.10 o -1 1 2 14509.69 13224.84 83.36 o 0 1 2 597.42 539.00 8.54 o 1 1 2 14471.47 13154.49 83.70 o 2 1 2 1370.38 1452.02 27.10 o 3 1 2 96.89 115.94 17.87 o 4 1 2 110.50 104.90 13.22 o 5 1 2 207.22 197.06 13.11 o -5 2 2 116.90 116.09 20.04 o -4 2 2 8.92 4.86 11.19 o -3 2 2 609.74 562.94 36.93 o -2 2 2 468.68 471.59 18.84 o -1 2 2 2035.58 1907.45 24.25 o 0 2 2 94.66 89.76 5.57 o 1 2 2 2034.49 1964.17 21.00 o 2 2 2 467.22 488.87 17.29 o 3 2 2 614.28 613.39 35.34 o 4 2 2 8.84 10.84 10.13 o 5 2 2 115.71 103.01 9.83 o -5 3 2 360.31 358.27 19.77 o -4 3 2 96.95 82.27 12.14 o -3 3 2 1342.31 1403.43 43.12 o -2 3 2 614.03 679.64 21.87 o -1 3 2 8723.52 8597.61 76.80 o 0 3 2 104.52 108.03 7.00 o 1 3 2 8710.75 8543.57 79.88 o 2 3 2 620.02 671.32 20.05 o 3 3 2 1342.36 1431.82 45.96 o 4 3 2 97.30 78.08 12.58 o 5 3 2 358.63 396.19 25.41 o -5 4 2 321.99 362.89 39.97 o -4 4 2 95.03 76.77 15.13 o -3 4 2 1270.26 1261.85 49.85 o -2 4 2 1628.49 1528.91 27.99 o -1 4 2 9300.62 8822.97 83.46 o 0 4 2 6765.73 6140.81 126.01 o 1 4 2 9332.36 8732.34 87.78 o 2 4 2 1622.51 1496.48 26.13 o 3 4 2 1271.36 1335.25 44.42 o 4 4 2 95.80 97.71 14.57 o 5 4 2 328.24 345.91 23.56 o -5 5 2 6.20 -0.46 9.65 o -4 5 2 0.33 5.65 21.99 o -3 5 2 599.06 727.25 42.80 o -2 5 2 585.96 601.97 22.90 o -1 5 2 645.20 625.20 18.93 o 0 5 2 1776.87 1648.24 24.66 o 1 5 2 644.17 592.36 15.73 o 2 5 2 588.71 626.14 18.95 o 3 5 2 598.20 701.69 31.61 o 4 5 2 0.33 -4.87 14.39 o 5 5 2 6.73 1.80 9.59 o -5 6 2 12.02 2.16 10.04 o -4 6 2 0.57 13.56 11.26 o -3 6 2 14.69 -1.89 15.97 o -2 6 2 1551.32 1556.62 28.21 o -1 6 2 1031.21 1095.21 19.30 o 0 6 2 592.95 578.47 15.35 o 1 6 2 1028.56 1106.20 20.68 o 2 6 2 1550.97 1547.62 27.99 o 3 6 2 14.05 46.79 16.91 o 4 6 2 0.51 -11.97 13.74 o 5 6 2 11.25 -9.31 16.07 o -5 7 2 61.36 68.08 11.28 o -4 7 2 91.53 88.91 19.59 o -3 7 2 210.44 213.99 23.59 o -2 7 2 192.14 220.46 15.20 o -1 7 2 2255.70 2535.70 34.03 o 0 7 2 607.97 634.82 19.32 o 1 7 2 2264.69 2535.97 33.82 o 2 7 2 193.72 211.93 15.49 o 3 7 2 217.39 171.39 22.33 o 4 7 2 91.89 74.51 12.35 o 5 7 2 60.10 67.30 13.37 o -5 8 2 91.67 94.16 12.52 o -4 8 2 22.58 12.35 10.90 o -3 8 2 366.57 325.70 17.36 o -2 8 2 454.29 432.48 28.58 o -1 8 2 618.47 648.39 21.13 o 0 8 2 556.92 615.11 20.77 o 1 8 2 616.89 670.48 22.51 o 2 8 2 455.18 541.80 34.46 o 3 8 2 371.26 365.23 24.19 o 4 8 2 21.13 26.39 13.39 o 5 8 2 91.29 97.29 13.65 o -4 9 2 2.81 -6.03 9.96 o -3 9 2 34.81 39.40 14.50 o -2 9 2 626.72 621.60 34.22 o -1 9 2 49.17 69.05 13.79 o 0 9 2 229.12 214.60 16.16 o 1 9 2 49.33 58.43 13.87 o 2 9 2 629.31 614.75 34.55 o 3 9 2 34.40 25.20 12.16 o 4 9 2 2.90 7.52 11.08 o -4 10 2 198.55 206.92 18.78 o -3 10 2 137.10 127.50 17.78 o -2 10 2 399.15 377.77 33.03 o -1 10 2 77.33 70.10 16.05 o 0 10 2 35.60 71.99 17.29 o 1 10 2 76.28 90.89 17.18 o 2 10 2 399.71 393.35 29.81 o 3 10 2 136.62 104.82 13.80 o 4 10 2 202.00 199.24 18.02 o -4 11 2 2.97 6.05 9.28 o -3 11 2 529.85 562.20 41.67 o -2 11 2 260.78 210.97 15.83 o -1 11 2 145.21 108.83 21.84 o 0 11 2 54.89 21.34 23.59 o 1 11 2 143.26 113.41 26.79 o 2 11 2 260.50 195.03 11.83 o 3 11 2 532.57 537.11 27.82 o 4 11 2 2.71 -0.73 10.93 o -4 12 2 61.89 46.60 16.21 o -3 12 2 29.19 30.68 12.91 o -2 12 2 198.18 167.60 16.11 o -1 12 2 69.51 57.11 16.16 o 0 12 2 0.39 -8.25 40.39 o 1 12 2 70.80 65.46 11.92 o 2 12 2 199.99 184.87 19.84 o 3 12 2 28.91 14.47 11.73 o 4 12 2 61.96 61.14 7.70 o -3 13 2 111.65 115.63 17.12 o -2 13 2 428.85 372.15 23.88 o -1 13 2 262.47 223.67 14.55 o 0 13 2 826.58 803.72 30.25 o 1 13 2 264.60 221.45 14.67 o 2 13 2 429.70 371.12 23.43 o 3 13 2 110.41 106.80 20.48 o -3 14 2 149.18 152.49 14.68 o -2 14 2 183.00 192.01 26.74 o -1 14 2 219.55 200.45 13.26 o 0 14 2 32.54 40.71 24.89 o 1 14 2 220.13 231.40 13.49 o 2 14 2 177.74 163.57 18.77 o 3 14 2 150.47 153.29 16.75 o -2 15 2 11.07 10.24 11.09 o -1 15 2 132.64 128.50 10.44 o 0 15 2 216.14 222.86 17.35 o 1 15 2 131.71 136.34 13.37 o 2 15 2 11.22 12.23 11.38 o -1 16 2 101.65 122.90 16.63 o 0 16 2 65.23 62.22 11.09 o 1 16 2 101.92 113.64 10.24 o -1 17 2 141.08 129.67 10.24 o 0 17 2 46.97 46.96 7.16 o 1 17 2 143.02 185.49 12.74 o 1 0 3 51.34 62.28 6.16 o 2 0 3 293.17 276.34 12.58 o 3 0 3 3.07 -4.14 13.14 o 4 0 3 28.75 16.36 9.88 o 5 0 3 2.04 6.78 10.80 o -5 1 3 58.75 40.44 10.45 o -4 1 3 439.20 449.34 18.61 o -3 1 3 220.89 245.54 24.76 o -2 1 3 3320.50 3395.74 45.03 o -1 1 3 1264.33 1210.08 17.03 o 0 1 3 748.21 660.77 9.22 o 1 1 3 1263.16 1217.62 17.97 o 2 1 3 3323.18 3396.99 39.71 o 3 1 3 219.70 248.99 25.10 o 4 1 3 437.61 447.08 19.41 o 5 1 3 58.54 51.72 8.36 o -5 2 3 210.73 185.30 16.04 o -4 2 3 112.48 120.26 13.77 o -3 2 3 1315.82 1537.28 51.42 o -2 2 3 1455.73 1509.35 28.16 o -1 2 3 17208.62 16553.99 129.57 o 0 2 3 673.49 600.66 11.34 o 1 2 3 17141.88 16693.31 94.39 o 2 2 3 1464.65 1528.52 25.48 o 3 2 3 1314.59 1422.87 44.98 o 4 2 3 109.60 104.48 18.71 o 5 2 3 211.36 181.76 14.72 o -5 3 3 79.05 94.45 12.04 o -4 3 3 4.12 -0.55 10.96 o -3 3 3 1281.49 1470.22 43.95 o -2 3 3 1001.85 980.70 22.68 o -1 3 3 9284.27 8998.91 84.31 o 0 3 3 109.82 101.80 7.02 o 1 3 3 9239.66 9156.50 81.26 o 2 3 3 1003.65 958.18 20.63 o 3 3 3 1286.64 1434.42 50.02 o 4 3 3 4.01 3.71 10.15 o 5 3 3 77.53 71.32 9.52 o -5 4 3 88.47 71.29 12.88 o -4 4 3 631.52 606.45 25.36 o -3 4 3 317.06 330.91 30.97 o -2 4 3 4637.06 4659.54 49.80 o -1 4 3 1088.23 1068.34 23.16 o 0 4 3 3151.33 2984.08 30.30 o 1 4 3 1084.97 1056.99 25.70 o 2 4 3 4638.51 4651.58 46.87 o 3 4 3 315.15 313.39 26.50 o 4 4 3 627.46 627.47 30.18 o 5 4 3 86.43 66.78 13.94 o -5 5 3 165.11 192.56 19.32 o -4 5 3 69.78 39.29 14.94 o -3 5 3 28.88 33.89 23.31 o -2 5 3 1586.48 1749.76 31.37 o -1 5 3 3611.41 3551.90 41.12 o 0 5 3 96.13 109.83 8.57 o 1 5 3 3636.46 3531.26 36.02 o 2 5 3 1592.94 1760.72 27.18 o 3 5 3 29.74 50.22 14.74 o 4 5 3 69.41 61.31 13.36 o 5 5 3 163.80 144.21 15.10 o -5 6 3 51.71 58.13 12.37 o -4 6 3 216.92 208.41 17.29 o -3 6 3 696.63 802.93 46.77 o -2 6 3 837.15 845.93 25.01 o -1 6 3 1320.59 1234.00 20.29 o 0 6 3 50.89 69.78 7.43 o 1 6 3 1324.82 1213.35 21.57 o 2 6 3 835.41 842.96 23.40 o 3 6 3 696.14 734.06 34.26 o 4 6 3 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