#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/46/2224683.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_2224683_Fobs loop_ _publ_author_name 'Todorov, Petar' 'Naydenova, Emilia' 'Nikolova, Rositsa P.' 'Shivachev, Boris L.' _publ_section_title ; Ammonium hydrogen (RS)-[(5-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]phosphonate ; _journal_coeditor_code IS2491 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o6 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 70.760 _cell_angle_beta 70.658 _cell_angle_gamma 89.363 _cell_length_a 6.4708 _cell_length_b 8.8013 _cell_length_c 9.4275 _exptl_crystal_F_000 224.00 _reflns_d_resolution_high 0.8117 _[local]_cod_data_source_file is2491Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a113 in P -1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 73.97 _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 59.29 64.02 0.97 o 2 0 0 179.34 190.54 2.32 o 3 0 0 21.52 21.09 1.19 o 4 0 0 77.66 84.81 2.34 o 5 0 0 228.43 233.09 4.36 o 6 0 0 22.94 22.02 2.87 o 7 0 0 21.14 21.97 2.39 o -7 1 0 27.43 29.27 1.92 o -6 1 0 25.88 26.19 4.07 o -5 1 0 7.35 9.41 0.87 o -4 1 0 9.38 8.45 0.65 o -3 1 0 194.35 189.61 2.91 o -2 1 0 3.13 5.18 0.41 o -1 1 0 89.09 73.29 1.13 o 0 1 0 125.61 121.15 1.11 o 1 1 0 14.27 9.98 0.55 o 2 1 0 1011.63 1000.78 5.51 o 3 1 0 161.87 153.28 4.41 o 4 1 0 7.81 10.82 0.72 o 5 1 0 75.35 74.60 2.64 o 6 1 0 48.75 50.65 3.49 o 7 1 0 67.32 74.05 5.99 o -7 2 0 16.42 15.41 1.36 o -6 2 0 89.21 91.80 3.13 o -5 2 0 604.89 603.22 6.97 o -4 2 0 5.04 11.00 1.74 o -3 2 0 53.39 46.61 1.55 o -2 2 0 405.61 429.06 3.76 o -1 2 0 1717.37 1504.44 22.12 o 0 2 0 5471.68 4964.79 53.88 o 1 2 0 2110.78 2068.40 7.22 o 2 2 0 63.03 59.82 1.54 o 3 2 0 44.97 43.30 2.28 o 4 2 0 18.02 21.25 1.37 o 5 2 0 24.33 21.08 1.44 o 6 2 0 1.46 0.37 1.44 o 7 2 0 33.98 33.60 2.23 o -7 3 0 1.85 1.22 0.88 o -6 3 0 6.77 7.88 1.00 o -5 3 0 54.84 53.61 2.23 o -4 3 0 413.49 430.73 13.20 o -3 3 0 717.60 529.03 179.36 o -2 3 0 181.14 202.62 2.88 o -1 3 0 268.55 334.90 11.99 o 0 3 0 1028.00 1019.87 14.22 o 1 3 0 388.88 371.44 4.95 o 2 3 0 1887.95 1871.65 9.21 o 3 3 0 306.03 279.40 5.83 o 4 3 0 36.45 34.22 3.73 o 5 3 0 104.97 96.94 4.39 o 6 3 0 5.28 4.57 1.17 o -7 4 0 46.37 40.89 2.50 o -6 4 0 75.90 76.52 3.04 o -5 4 0 290.89 275.62 5.01 o -4 4 0 0.60 0.97 0.69 o -3 4 0 8.64 7.95 0.65 o -2 4 0 452.91 386.88 26.36 o -1 4 0 16.00 31.06 1.25 o 0 4 0 19.69 26.03 3.02 o 1 4 0 195.33 225.10 3.27 o 2 4 0 834.57 824.39 6.78 o 3 4 0 12.05 10.13 0.91 o 4 4 0 86.73 89.34 3.85 o 5 4 0 17.51 16.20 1.67 o 6 4 0 2.22 2.29 1.32 o -6 5 0 25.31 25.31 4.29 o -5 5 0 0.01 1.96 0.55 o -4 5 0 707.72 637.69 20.06 o -3 5 0 336.75 304.89 15.24 o -2 5 0 10.01 11.48 0.78 o -1 5 0 40.15 43.88 1.63 o 0 5 0 52.33 54.73 1.83 o 1 5 0 416.40 395.36 4.85 o 2 5 0 281.94 274.21 4.38 o 3 5 0 195.59 191.34 3.92 o 4 5 0 63.61 61.53 5.31 o 5 5 0 9.88 5.55 1.04 o 6 5 0 2.76 3.17 1.00 o -6 6 0 18.91 20.52 2.20 o -5 6 0 13.18 13.34 1.19 o -4 6 0 3.88 3.25 0.82 o -3 6 0 79.86 72.68 2.57 o -2 6 0 56.72 52.39 2.11 o -1 6 0 29.26 30.34 1.59 o 0 6 0 0.44 -0.57 0.84 o 1 6 0 13.25 15.10 1.10 o 2 6 0 329.90 309.66 9.93 o 3 6 0 49.59 50.67 4.91 o 4 6 0 143.37 133.98 5.31 o 5 6 0 22.74 20.43 2.08 o -6 7 0 21.74 24.05 1.74 o -5 7 0 30.97 30.76 4.09 o -4 7 0 164.87 163.56 4.21 o -3 7 0 32.13 32.16 2.01 o -2 7 0 183.84 164.99 8.60 o -1 7 0 121.44 111.83 3.13 o 0 7 0 14.08 13.52 1.03 o 1 7 0 88.28 83.69 8.27 o 2 7 0 0.01 0.05 0.75 o 3 7 0 40.01 41.39 2.41 o 4 7 0 26.41 25.07 1.77 o -5 8 0 1.51 0.95 1.16 o -4 8 0 2.04 0.89 1.05 o -3 8 0 28.50 28.86 2.27 o -2 8 0 138.99 136.63 5.85 o -1 8 0 157.94 156.53 3.93 o 0 8 0 125.06 122.09 3.52 o 1 8 0 31.21 31.57 2.11 o 2 8 0 3.53 2.23 1.03 o 3 8 0 58.23 53.58 2.69 o 4 8 0 17.93 15.81 1.69 o -4 9 0 34.49 31.69 2.20 o -3 9 0 10.85 9.18 1.13 o -2 9 0 101.90 106.03 3.71 o -1 9 0 48.19 49.15 2.48 o 0 9 0 21.36 20.89 1.49 o 1 9 0 20.17 16.90 1.41 o 2 9 0 1.49 0.83 1.87 o -2 10 0 63.19 69.64 3.20 o -1 10 0 59.14 59.32 3.23 o 0 10 0 73.81 70.86 3.32 o -2 -9 1 4.67 5.34 1.11 o -1 -9 1 23.15 21.89 1.65 o 0 -9 1 3.04 2.63 0.92 o 1 -9 1 54.27 52.01 2.73 o 2 -9 1 199.83 194.17 5.04 o 3 -9 1 31.60 32.09 2.15 o 4 -9 1 2.78 2.66 2.44 o -3 -8 1 0.13 0.36 1.05 o -2 -8 1 0.01 0.83 0.82 o -1 -8 1 39.67 35.17 3.36 o 0 -8 1 76.46 72.78 2.87 o 1 -8 1 135.68 130.51 3.73 o 2 -8 1 45.51 40.57 2.32 o 3 -8 1 12.16 14.86 1.75 o 4 -8 1 14.28 12.88 1.31 o 5 -8 1 0.02 0.94 0.84 o -4 -7 1 44.33 49.21 5.88 o -3 -7 1 51.54 49.81 3.16 o -2 -7 1 7.08 9.52 1.06 o -1 -7 1 0.04 0.51 0.77 o 0 -7 1 39.87 39.06 2.15 o 1 -7 1 160.63 154.87 7.93 o 2 -7 1 146.00 142.94 3.67 o 3 -7 1 29.02 24.91 1.73 o 4 -7 1 12.50 12.85 1.18 o 5 -7 1 58.79 59.07 2.91 o 6 -7 1 15.80 15.25 1.32 o -5 -6 1 43.97 41.75 4.42 o -4 -6 1 54.89 57.14 6.45 o -3 -6 1 2.80 2.00 0.84 o -2 -6 1 14.38 14.60 1.61 o -1 -6 1 129.52 126.01 3.28 o 0 -6 1 2.98 3.33 0.68 o 1 -6 1 87.47 88.38 2.68 o 2 -6 1 117.38 108.52 4.60 o 3 -6 1 1.13 2.26 1.63 o 4 -6 1 286.71 253.21 7.19 o 5 -6 1 0.03 0.35 0.78 o 6 -6 1 52.33 51.14 2.77 o -5 -5 1 9.29 7.27 1.46 o -4 -5 1 95.10 102.60 3.36 o -3 -5 1 143.76 140.88 3.59 o -2 -5 1 49.43 52.20 2.78 o -1 -5 1 31.37 26.71 1.56 o 0 -5 1 61.88 68.18 3.52 o 1 -5 1 51.87 56.42 1.94 o 2 -5 1 15.57 15.99 1.10 o 3 -5 1 371.74 340.67 10.16 o 4 -5 1 371.80 354.56 18.36 o 5 -5 1 161.45 156.25 4.03 o 6 -5 1 0.10 1.63 0.82 o 7 -5 1 7.20 -7.36 25.92 o -6 -4 1 12.72 11.20 2.07 o -5 -4 1 25.96 30.71 3.25 o -4 -4 1 10.07 12.15 1.90 o -3 -4 1 0.13 -0.45 0.81 o -2 -4 1 65.99 56.50 2.76 o -1 -4 1 468.58 440.24 8.74 o 0 -4 1 53.10 63.62 1.82 o 1 -4 1 82.19 66.49 1.86 o 2 -4 1 1.91 2.89 0.51 o 3 -4 1 55.00 51.67 2.67 o 4 -4 1 482.49 461.44 5.86 o 5 -4 1 13.00 12.18 1.59 o 6 -4 1 133.36 132.78 3.90 o 7 -4 1 0.92 1.38 1.03 o -6 -3 1 5.74 4.10 1.52 o -5 -3 1 59.22 59.08 2.65 o -4 -3 1 118.56 109.09 3.10 o -3 -3 1 108.13 111.53 7.83 o -2 -3 1 223.57 227.60 9.59 o -1 -3 1 402.35 450.94 4.39 o 0 -3 1 226.28 248.87 4.44 o 1 -3 1 178.32 207.89 7.12 o 2 -3 1 202.94 190.85 3.92 o 3 -3 1 628.61 606.41 8.55 o 4 -3 1 704.11 709.59 6.92 o 5 -3 1 4.97 7.28 0.87 o 6 -3 1 96.74 91.94 3.14 o 7 -3 1 8.94 8.77 1.17 o -6 -2 1 11.73 12.62 1.22 o -5 -2 1 0.15 -0.67 1.13 o -4 -2 1 19.79 20.74 1.41 o -3 -2 1 10.58 10.46 0.71 o -2 -2 1 0.01 0.30 0.43 o -1 -2 1 1518.45 1623.14 12.24 o 0 -2 1 157.79 167.23 2.33 o 1 -2 1 34.80 37.66 1.08 o 2 -2 1 287.22 313.89 3.32 o 3 -2 1 12.20 15.04 1.00 o 4 -2 1 146.44 154.52 3.18 o 5 -2 1 37.38 38.56 3.31 o 6 -2 1 297.99 297.66 5.55 o 7 -2 1 6.81 8.28 1.12 o -7 -1 1 2.78 2.97 1.18 o -6 -1 1 4.10 4.36 0.80 o -5 -1 1 96.33 90.58 2.95 o -4 -1 1 81.30 82.28 2.48 o -3 -1 1 9.38 9.97 0.72 o -2 -1 1 805.22 822.72 5.56 o -1 -1 1 3693.44 3834.81 33.25 o 0 -1 1 439.30 478.70 2.80 o 1 -1 1 569.14 586.20 11.19 o 2 -1 1 1081.89 1084.95 13.67 o 3 -1 1 8.77 4.83 0.62 o 4 -1 1 11.68 13.25 0.92 o 5 -1 1 33.32 36.99 1.92 o 6 -1 1 38.55 40.86 2.24 o 7 -1 1 10.95 12.17 2.28 o -7 0 1 6.71 9.10 1.15 o -6 0 1 34.66 38.81 2.22 o -5 0 1 24.08 21.49 1.84 o -4 0 1 0.01 0.40 0.69 o -3 0 1 48.47 46.65 1.57 o -2 0 1 47.00 44.61 1.31 o -1 0 1 5068.21 4883.85 47.72 o 0 0 1 196.36 215.89 5.59 o 1 0 1 2182.90 2113.22 17.25 o 2 0 1 23.19 18.32 0.82 o 3 0 1 45.52 51.62 1.53 o 4 0 1 6.76 6.70 0.64 o 5 0 1 31.35 28.72 1.70 o 6 0 1 371.47 398.57 6.28 o 7 0 1 15.30 19.13 1.41 o -7 1 1 0.32 0.12 1.11 o -6 1 1 7.91 9.18 1.01 o -5 1 1 47.15 47.91 2.09 o -4 1 1 111.75 107.70 2.73 o -3 1 1 18.71 15.71 0.90 o -2 1 1 31.35 23.17 1.24 o -1 1 1 26.29 29.99 0.85 o 0 1 1 1604.98 1560.77 37.40 o 1 1 1 723.10 777.61 7.50 o 2 1 1 789.43 749.78 6.62 o 3 1 1 355.08 392.13 4.14 o 4 1 1 2.02 2.78 0.69 o 5 1 1 11.79 10.71 1.30 o 6 1 1 0.49 3.17 1.68 o 7 1 1 25.43 27.16 4.45 o -7 2 1 25.09 31.47 1.98 o -6 2 1 101.95 95.63 5.88 o -5 2 1 190.06 176.14 4.52 o -4 2 1 60.89 58.63 2.13 o -3 2 1 498.20 538.93 6.73 o -2 2 1 771.46 777.82 7.36 o -1 2 1 645.22 565.38 17.86 o 0 2 1 23.13 26.18 0.98 o 1 2 1 4769.34 4933.44 54.94 o 2 2 1 24.10 29.03 1.11 o 3 2 1 0.94 0.15 0.55 o 4 2 1 16.67 16.31 1.12 o 5 2 1 16.61 16.60 1.12 o 6 2 1 132.45 137.09 5.80 o 7 2 1 1.76 0.48 1.04 o -7 3 1 1.51 -0.72 1.12 o -6 3 1 30.62 27.40 2.80 o -5 3 1 54.56 56.14 2.38 o -4 3 1 189.01 180.32 3.62 o -3 3 1 107.15 86.44 7.37 o -2 3 1 60.29 70.63 2.23 o -1 3 1 47.23 69.90 1.57 o 0 3 1 607.60 627.01 4.26 o 1 3 1 11.38 9.68 0.66 o 2 3 1 207.26 208.26 3.08 o 3 3 1 197.92 199.53 5.91 o 4 3 1 239.53 230.99 9.23 o 5 3 1 16.99 16.49 1.55 o 6 3 1 0.01 0.35 0.72 o 7 3 1 20.19 20.00 1.52 o -7 4 1 68.56 69.79 4.00 o -6 4 1 60.06 58.93 2.74 o -5 4 1 74.26 70.38 2.66 o -4 4 1 23.32 17.97 1.15 o -3 4 1 231.97 226.73 10.77 o -2 4 1 43.30 37.00 1.45 o -1 4 1 20.85 14.24 0.97 o 0 4 1 38.40 44.25 1.44 o 1 4 1 882.11 931.13 6.38 o 2 4 1 2.89 3.88 0.54 o 3 4 1 67.95 65.18 2.15 o 4 4 1 82.75 80.80 2.64 o 5 4 1 18.04 18.82 1.44 o 6 4 1 14.95 15.30 1.79 o -6 5 1 2.32 3.35 2.14 o -5 5 1 190.74 192.12 4.47 o -4 5 1 67.82 67.04 2.83 o -3 5 1 194.21 192.39 6.86 o -2 5 1 113.23 103.78 8.09 o -1 5 1 92.01 88.71 2.27 o 0 5 1 202.21 182.89 4.58 o 1 5 1 26.20 34.29 1.52 o 2 5 1 583.53 600.62 7.31 o 3 5 1 630.57 611.05 38.59 o 4 5 1 145.32 139.10 10.27 o 5 5 1 4.22 3.52 0.82 o 6 5 1 3.30 5.77 0.89 o -6 6 1 2.05 2.80 0.87 o -5 6 1 0.72 -0.17 1.04 o -4 6 1 18.82 16.09 1.17 o -3 6 1 2.43 1.67 0.82 o -2 6 1 7.87 10.13 0.93 o -1 6 1 73.32 64.25 2.16 o 0 6 1 6.55 6.78 0.70 o 1 6 1 78.43 73.81 2.36 o 2 6 1 41.70 40.59 1.91 o 3 6 1 32.52 32.78 1.81 o 4 6 1 30.10 28.11 2.07 o 5 6 1 44.33 42.79 2.47 o -5 7 1 138.06 136.27 7.51 o -4 7 1 5.49 5.38 0.92 o -3 7 1 235.38 202.96 9.52 o -2 7 1 215.12 188.99 4.07 o -1 7 1 0.92 1.18 0.84 o 0 7 1 74.12 80.64 4.10 o 1 7 1 21.46 21.65 1.42 o 2 7 1 210.57 213.81 4.51 o 3 7 1 49.41 43.70 2.39 o 4 7 1 13.79 15.81 1.28 o 5 7 1 5.69 5.87 1.22 o -5 8 1 6.02 6.86 1.99 o -4 8 1 2.20 1.31 1.26 o -3 8 1 6.00 8.11 1.30 o -2 8 1 18.63 17.54 1.28 o -1 8 1 215.69 219.45 4.63 o 0 8 1 148.28 133.65 3.69 o 1 8 1 0.00 -1.11 1.43 o 2 8 1 45.43 39.45 2.22 o 3 8 1 1.05 0.13 1.11 o 4 8 1 16.04 17.89 1.40 o -4 9 1 10.32 8.91 1.25 o -3 9 1 69.39 73.52 3.26 o -2 9 1 53.68 52.52 2.66 o -1 9 1 0.01 0.33 1.04 o 0 9 1 30.28 31.51 4.45 o 1 9 1 7.12 9.70 0.99 o 2 9 1 21.39 21.28 3.04 o 3 9 1 0.65 -0.16 1.22 o -2 10 1 46.38 46.79 2.75 o -1 10 1 131.40 128.17 4.33 o 0 10 1 57.84 56.99 3.36 o 1 10 1 0.13 -0.70 1.14 o 0 -9 2 0.01 0.31 1.01 o 1 -9 2 59.10 57.25 3.13 o 2 -9 2 37.03 38.23 2.46 o 3 -9 2 12.84 12.47 1.38 o -2 -8 2 41.89 39.68 2.39 o -1 -8 2 31.23 29.53 1.95 o 0 -8 2 36.29 37.08 2.36 o 1 -8 2 126.27 135.05 3.98 o 2 -8 2 0.05 0.48 1.12 o 3 -8 2 27.40 26.81 1.89 o 4 -8 2 7.13 8.38 1.05 o -3 -7 2 32.01 29.65 1.96 o -2 -7 2 17.93 18.91 2.44 o -1 -7 2 9.25 7.38 1.08 o 0 -7 2 87.42 91.11 3.20 o 1 -7 2 43.23 43.25 6.29 o 2 -7 2 110.51 112.63 8.64 o 3 -7 2 241.20 248.56 8.05 o 4 -7 2 36.62 36.10 2.51 o 5 -7 2 4.78 5.52 0.94 o -4 -6 2 38.41 36.45 2.23 o -3 -6 2 3.68 3.51 0.88 o -2 -6 2 82.05 76.94 2.88 o -1 -6 2 7.52 10.08 0.97 o 0 -6 2 8.89 9.90 0.99 o 1 -6 2 90.17 90.58 3.58 o 2 -6 2 4.14 3.78 0.76 o 3 -6 2 1.01 -0.77 1.04 o 4 -6 2 30.42 27.84 1.90 o 5 -6 2 126.38 125.17 4.54 o 6 -6 2 90.91 91.67 3.54 o -5 -5 2 51.12 52.73 4.16 o -4 -5 2 10.44 11.89 1.17 o -3 -5 2 111.56 115.05 3.51 o -2 -5 2 36.69 36.20 1.92 o -1 -5 2 101.34 100.70 2.91 o 0 -5 2 92.02 95.34 2.62 o 1 -5 2 0.08 -0.12 0.79 o 2 -5 2 318.05 339.65 4.89 o 3 -5 2 572.38 552.68 22.25 o 4 -5 2 90.35 84.48 2.84 o 5 -5 2 6.10 7.85 1.71 o 6 -5 2 0.11 0.89 1.00 o 7 -5 2 1.30 2.17 1.55 o -5 -4 2 17.95 17.45 1.45 o -4 -4 2 13.00 13.17 1.19 o -3 -4 2 13.52 12.38 1.02 o -2 -4 2 41.20 36.22 1.74 o -1 -4 2 11.34 13.23 0.88 o 0 -4 2 131.47 122.96 3.91 o 1 -4 2 3.08 6.25 1.03 o 2 -4 2 1.77 3.51 0.58 o 3 -4 2 53.69 53.51 2.76 o 4 -4 2 221.52 233.10 5.64 o 5 -4 2 995.56 1015.94 9.69 o 6 -4 2 14.06 16.78 2.37 o 7 -4 2 3.71 4.19 0.91 o -6 -3 2 36.05 29.93 4.35 o -5 -3 2 56.01 57.34 2.68 o -4 -3 2 0.17 -0.38 1.05 o -3 -3 2 190.85 201.06 3.93 o -2 -3 2 263.20 263.63 9.93 o -1 -3 2 13.32 13.03 0.87 o 0 -3 2 0.02 1.55 0.70 o 1 -3 2 4.87 4.22 0.48 o 2 -3 2 434.82 477.77 5.28 o 3 -3 2 337.44 345.40 4.44 o 4 -3 2 27.02 28.26 2.11 o 5 -3 2 10.39 11.23 1.89 o 6 -3 2 6.95 8.14 1.77 o 7 -3 2 5.74 5.29 1.31 o -6 -2 2 65.04 70.98 3.35 o -5 -2 2 0.34 0.05 2.08 o -4 -2 2 101.47 97.31 2.96 o -3 -2 2 15.32 13.43 0.98 o -2 -2 2 0.07 -0.25 0.58 o -1 -2 2 505.60 553.12 19.31 o 0 -2 2 1361.32 1437.17 8.54 o 1 -2 2 139.99 177.85 2.47 o 2 -2 2 127.01 126.95 4.99 o 3 -2 2 44.28 46.91 1.64 o 4 -2 2 638.15 697.57 7.62 o 5 -2 2 575.34 602.23 6.93 o 6 -2 2 3.35 1.50 0.83 o 7 -2 2 5.14 3.80 0.99 o -6 -1 2 2.24 3.27 1.25 o -5 -1 2 30.77 31.92 1.92 o -4 -1 2 31.17 31.24 1.70 o -3 -1 2 621.63 611.51 6.16 o -2 -1 2 405.84 385.36 6.54 o -1 -1 2 261.13 277.06 3.08 o 0 -1 2 405.42 420.50 3.31 o 1 -1 2 981.32 973.76 23.86 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