#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/97/2229755.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_2229755_Fobs loop_ _publ_author_name 'Yousuf, S.' 'Musharraf, S. G.' 'Khan, I.' Samiullah 'Fun, Hoong-Kun' _publ_section_title ; Absolute configuration of (2S)-4-(4-hydroxyphenyl)butan-2-ol ; _journal_coeditor_code LH5221 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o952 _journal_volume 67 _journal_year 2011 _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 92.216 _cell_angle_gamma 90.000 _cell_length_a 7.2342 _cell_length_b 6.3815 _cell_length_c 9.9419 _exptl_crystal_F_000 180.00 _reflns_d_resolution_high 0.8345 _[local]_cod_data_source_file lh5221Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cu_is9a_0m in P2(1) (100K)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 91.94 _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 -7 0 29.55 33.35 0.88 o 2 -7 0 16.47 16.54 0.87 o 0 -6 0 20.05 18.58 0.55 o 1 -6 0 1.73 2.05 0.14 o 2 -6 0 21.33 22.23 0.48 o 3 -6 0 6.84 7.64 0.24 o 4 -6 0 26.06 27.01 1.29 o 5 -6 0 17.13 17.49 1.02 o 1 -5 0 21.37 19.35 0.98 o 2 -5 0 30.79 31.72 1.45 o 3 -5 0 12.51 12.55 0.34 o 4 -5 0 57.22 59.35 1.38 o 5 -5 0 19.04 20.58 1.08 o 6 -5 0 20.50 20.79 1.11 o 1 -4 0 88.44 82.65 3.42 o 3 -4 0 277.84 249.71 12.64 o 4 -4 0 18.28 18.40 1.04 o 5 -4 0 87.54 90.91 1.74 o 6 -4 0 0.69 0.75 0.20 o 7 -4 0 2.24 2.04 0.16 o 1 -3 0 294.72 284.16 6.05 o 2 -3 0 194.60 192.34 6.08 o 3 -3 0 14.72 15.40 0.66 o 4 -3 0 105.59 86.26 5.43 o 6 -3 0 22.87 22.49 0.46 o 7 -3 0 32.70 34.13 0.72 o 0 -2 0 197.07 180.20 3.36 o 1 -2 0 65.34 65.82 1.19 o 2 -2 0 44.64 45.02 0.94 o 3 -2 0 125.27 125.58 2.86 o 4 -2 0 22.19 19.51 0.62 o 5 -2 0 58.97 44.01 2.96 o 6 -2 0 33.01 35.97 0.55 o 7 -2 0 17.26 19.28 0.38 o 8 -2 0 22.88 21.90 0.49 o 1 -1 0 2082.93 1905.08 33.50 o 2 -1 0 878.17 829.48 11.76 o 3 -1 0 316.37 303.79 8.28 o 4 -1 0 571.32 492.00 13.62 o 5 -1 0 13.45 10.04 0.87 o 6 -1 0 164.56 181.45 2.80 o 7 -1 0 0.82 0.67 0.12 o 8 -1 0 45.05 44.07 0.78 o 1 0 0 18.41 16.94 0.47 o 2 0 0 8452.63 6952.61 302.61 o 3 0 0 107.88 109.25 3.09 o 4 0 0 158.23 148.17 4.15 o 6 0 0 83.70 87.54 2.96 o 7 0 0 39.23 43.08 0.80 o 8 0 0 94.03 99.85 1.66 o 1 1 0 2085.31 1973.24 29.20 o 2 1 0 874.24 821.01 12.36 o 3 1 0 316.11 299.13 9.16 o 4 1 0 568.59 504.51 15.35 o 6 1 0 164.67 177.85 3.29 o 7 1 0 0.87 0.69 0.12 o 8 1 0 45.58 45.13 0.86 o 0 2 0 196.36 184.29 4.56 o 1 2 0 65.35 64.95 0.94 o 2 2 0 44.44 43.75 0.84 o 3 2 0 125.63 116.57 5.55 o 6 2 0 33.29 35.46 0.73 o 7 2 0 17.15 19.12 0.45 o 8 2 0 22.96 20.24 0.76 o 1 3 0 296.38 269.88 6.15 o 2 3 0 193.36 174.19 5.75 o 6 3 0 22.87 22.83 0.45 o 7 3 0 33.35 35.07 0.62 o 5 4 0 87.52 89.55 1.45 o 6 4 0 0.80 0.93 0.11 o 7 4 0 2.33 2.12 0.16 o 3 5 0 12.47 12.93 0.34 o 4 5 0 57.27 57.27 0.91 o 5 5 0 19.06 20.96 0.44 o 6 5 0 20.48 20.58 0.41 o 0 6 0 19.36 18.44 1.03 o 1 6 0 1.83 1.83 0.19 o 2 6 0 21.00 21.29 0.58 o 3 6 0 7.24 7.69 0.23 o 4 6 0 26.33 27.76 0.53 o 5 6 0 17.32 17.78 0.35 o 1 7 0 29.37 33.14 0.99 o 2 7 0 16.92 18.23 0.56 o 3 7 0 5.18 4.96 0.29 o -3 -7 1 3.15 1.84 0.41 o -2 -7 1 26.66 25.70 0.65 o -1 -7 1 1.56 1.44 0.15 o 0 -7 1 5.87 7.10 0.41 o 1 -7 1 0.13 0.32 0.13 o 2 -7 1 23.06 25.58 0.71 o 3 -7 1 6.46 7.91 0.69 o -5 -6 1 44.31 39.76 2.18 o -4 -6 1 104.77 109.08 2.43 o -3 -6 1 83.77 89.15 2.03 o -2 -6 1 53.22 58.25 1.07 o -1 -6 1 48.05 49.08 0.93 o 0 -6 1 33.92 35.18 0.69 o 1 -6 1 1.95 1.81 0.13 o 2 -6 1 16.26 17.10 0.40 o 3 -6 1 11.98 11.72 0.42 o 4 -6 1 2.53 2.65 0.40 o 5 -6 1 16.32 16.92 0.96 o -6 -5 1 11.06 10.71 0.91 o -5 -5 1 55.84 58.79 2.22 o -4 -5 1 62.85 64.19 1.53 o -3 -5 1 186.01 192.64 4.22 o -2 -5 1 96.66 97.16 3.72 o -1 -5 1 156.90 156.45 4.01 o 0 -5 1 76.80 79.06 2.98 o 1 -5 1 38.49 38.60 1.62 o 2 -5 1 47.85 49.54 2.04 o 3 -5 1 5.06 5.75 0.27 o 4 -5 1 20.29 20.11 0.53 o 5 -5 1 4.86 5.25 0.68 o 6 -5 1 0.66 0.90 0.17 o -7 -4 1 17.43 17.99 0.50 o -6 -4 1 52.20 54.42 1.26 o -5 -4 1 30.38 29.66 1.33 o -4 -4 1 72.89 70.77 2.87 o -3 -4 1 12.16 10.87 0.60 o -2 -4 1 6.84 5.14 0.58 o -1 -4 1 108.04 99.45 3.07 o 0 -4 1 86.15 80.15 2.52 o 1 -4 1 517.59 465.74 13.66 o 3 -4 1 384.92 357.94 16.63 o 4 -4 1 41.59 40.71 0.99 o 5 -4 1 56.00 57.61 1.61 o 6 -4 1 13.59 14.52 0.39 o 7 -4 1 4.62 5.11 0.26 o -7 -3 1 38.38 39.00 0.80 o -6 -3 1 27.66 29.82 0.56 o -5 -3 1 83.04 73.93 2.98 o -4 -3 1 60.45 57.12 3.33 o -3 -3 1 134.13 128.91 3.54 o -2 -3 1 109.01 113.33 3.02 o -1 -3 1 557.89 571.91 10.84 o 0 -3 1 300.45 305.61 5.31 o 1 -3 1 352.93 347.24 7.56 o 2 -3 1 234.74 221.67 5.71 o 3 -3 1 1.18 0.93 0.12 o 4 -3 1 42.28 35.98 2.46 o 5 -3 1 44.35 44.99 0.88 o 6 -3 1 4.18 4.66 0.24 o 7 -3 1 25.63 25.71 0.57 o -8 -2 1 2.34 2.94 0.22 o -7 -2 1 35.55 37.32 0.54 o -6 -2 1 8.90 9.44 0.25 o -5 -2 1 30.09 26.92 2.15 o -4 -2 1 122.24 106.28 3.59 o -3 -2 1 10.85 11.15 0.42 o -2 -2 1 278.96 274.89 7.27 o -1 -2 1 40.27 41.20 0.73 o 0 -2 1 12.20 11.32 0.20 o 1 -2 1 20.35 20.00 0.38 o 2 -2 1 71.79 69.45 1.82 o 3 -2 1 66.13 73.16 2.50 o 4 -2 1 60.27 52.00 3.36 o 5 -2 1 135.55 101.83 6.35 o 6 -2 1 7.30 8.22 0.28 o 7 -2 1 75.33 79.88 1.18 o 8 -2 1 0.75 0.60 0.07 o -8 -1 1 26.87 28.67 0.46 o -7 -1 1 1.40 1.47 0.10 o -6 -1 1 54.83 64.92 1.08 o -5 -1 1 29.27 29.87 1.22 o -4 -1 1 140.88 132.53 4.78 o -3 -1 1 79.04 80.70 2.96 o -2 -1 1 675.21 650.12 12.09 o -1 -1 1 264.35 263.70 4.00 o 0 -1 1 1757.71 1607.01 28.55 o 1 -1 1 850.91 819.78 17.70 o 2 -1 1 1224.33 1200.02 22.37 o 3 -1 1 513.57 515.70 10.47 o 4 -1 1 497.03 422.01 15.05 o 5 -1 1 180.02 128.98 7.90 o 6 -1 1 243.25 256.50 5.28 o 7 -1 1 42.99 45.70 0.73 o 8 -1 1 120.51 115.07 1.62 o -8 0 1 3.21 3.92 0.16 o -7 0 1 40.45 41.19 0.83 o -6 0 1 4.96 4.86 0.44 o -5 0 1 3.56 4.38 0.38 o -4 0 1 4.16 3.70 0.26 o -3 0 1 3.53 4.00 0.16 o -2 0 1 259.06 240.28 3.78 o -1 0 1 27.22 22.76 0.66 o 1 0 1 112.15 107.77 3.60 o 2 0 1 2261.04 2188.74 43.63 o 3 0 1 328.67 310.44 8.87 o 4 0 1 1751.96 1613.70 56.90 o 6 0 1 657.39 753.64 23.67 o 7 0 1 2.20 2.53 0.14 o 8 0 1 72.35 71.33 1.11 o -8 1 1 27.26 29.23 0.51 o -7 1 1 1.51 1.57 0.17 o -6 1 1 55.20 65.42 1.42 o -5 1 1 29.28 30.57 1.25 o -4 1 1 141.17 128.75 5.89 o -3 1 1 78.25 78.67 2.17 o -2 1 1 676.32 645.97 11.25 o -1 1 1 264.79 265.97 4.51 o 0 1 1 1758.51 1625.47 36.57 o 1 1 1 854.80 822.47 16.99 o 2 1 1 1225.68 1173.01 23.45 o 3 1 1 515.44 515.14 10.25 o 4 1 1 497.08 433.67 14.87 o 6 1 1 242.40 254.35 4.54 o 7 1 1 42.91 44.83 0.82 o 8 1 1 119.55 113.64 2.16 o -8 2 1 2.47 2.73 0.22 o -7 2 1 35.85 38.07 0.82 o -6 2 1 8.71 9.78 0.49 o -3 2 1 10.74 10.33 0.33 o -2 2 1 280.39 270.27 7.49 o -1 2 1 39.65 41.35 0.82 o 0 2 1 12.53 11.63 0.23 o 1 2 1 20.06 19.83 0.40 o 2 2 1 70.65 65.89 1.69 o 3 2 1 65.72 72.78 3.53 o 6 2 1 7.48 8.53 0.23 o 7 2 1 75.17 79.63 1.31 o 8 2 1 0.68 0.46 0.07 o -7 3 1 38.14 38.59 0.69 o -6 3 1 27.83 28.59 0.64 o -2 3 1 110.74 109.63 4.56 o -1 3 1 560.20 549.11 12.60 o 0 3 1 299.47 298.61 7.25 o 1 3 1 353.83 332.02 9.49 o 2 3 1 233.58 209.85 4.88 o 3 3 1 1.21 0.82 0.17 o 5 3 1 44.54 42.64 1.28 o 6 3 1 4.10 4.20 0.28 o 7 3 1 26.04 26.40 0.49 o -7 4 1 17.38 17.59 0.37 o -6 4 1 52.05 55.56 1.04 o -5 4 1 30.79 29.71 0.52 o 4 4 1 41.22 39.98 1.15 o 5 4 1 55.59 58.53 0.84 o 6 4 1 13.83 14.46 0.27 o 7 4 1 4.65 5.37 0.18 o -6 5 1 10.75 11.03 0.33 o -5 5 1 55.92 58.57 1.18 o -4 5 1 62.49 65.14 1.31 o -3 5 1 186.59 191.48 3.00 o 3 5 1 4.88 4.19 0.19 o 4 5 1 20.26 20.39 0.41 o 5 5 1 4.89 5.34 0.17 o 6 5 1 0.72 0.84 0.10 o -5 6 1 44.28 46.46 0.79 o -4 6 1 104.76 109.14 1.83 o -3 6 1 83.94 88.38 1.52 o -2 6 1 53.87 57.12 1.07 o -1 6 1 48.33 49.36 1.04 o 0 6 1 34.51 34.81 0.99 o 1 6 1 2.10 2.03 0.15 o 2 6 1 16.49 17.24 0.36 o 3 6 1 11.89 12.08 0.32 o 4 6 1 2.55 2.89 0.16 o 5 6 1 16.35 16.54 0.57 o -3 7 1 3.17 2.94 0.18 o -2 7 1 26.32 26.38 0.61 o -1 7 1 1.68 1.58 0.18 o 0 7 1 5.95 7.13 0.34 o 3 7 1 6.52 8.50 0.39 o -2 -7 2 0.96 0.94 0.11 o -1 -7 2 5.70 4.55 1.05 o 0 -7 2 1.64 1.36 0.17 o 1 -7 2 4.39 5.37 0.39 o 2 -7 2 3.06 3.43 0.21 o -5 -6 2 1.90 1.81 0.38 o -4 -6 2 40.48 34.92 1.23 o -3 -6 2 9.85 10.66 1.03 o -2 -6 2 120.10 112.73 4.34 o -1 -6 2 56.06 60.86 2.40 o 0 -6 2 147.06 147.06 5.41 o 1 -6 2 58.97 65.85 2.60 o 2 -6 2 63.63 68.09 2.09 o 3 -6 2 12.52 12.40 0.39 o 4 -6 2 0.84 0.97 0.21 o -6 -5 2 72.90 68.98 2.81 o -5 -5 2 4.69 5.69 0.25 o -4 -5 2 20.07 17.20 0.53 o -3 -5 2 11.40 12.61 0.88 o -2 -5 2 49.95 52.32 1.27 o -1 -5 2 35.52 31.33 1.44 o 0 -5 2 191.99 204.54 7.32 o 1 -5 2 242.99 250.75 8.94 o 2 -5 2 174.60 171.78 3.77 o 3 -5 2 271.42 270.74 9.83 o 4 -5 2 70.83 72.73 2.23 o 5 -5 2 87.91 95.27 2.58 o 6 -5 2 12.88 14.13 0.66 o -7 -4 2 34.62 33.47 1.30 o -6 -4 2 3.02 3.24 0.26 o -5 -4 2 46.40 45.75 1.13 o -4 -4 2 13.28 12.73 0.90 o -3 -4 2 8.22 7.18 0.50 o -2 -4 2 9.83 9.50 0.87 o -1 -4 2 21.13 17.41 1.33 o 0 -4 2 8.29 7.79 0.57 o 2 -4 2 57.69 52.19 2.04 o 3 -4 2 15.81 15.25 0.84 o 4 -4 2 77.34 78.47 3.03 o 5 -4 2 78.75 81.95 1.56 o 6 -4 2 63.82 68.01 1.27 o 7 -4 2 83.91 80.79 1.30 o -7 -3 2 14.13 14.54 0.30 o -6 -3 2 1.90 2.34 0.13 o -5 -3 2 38.29 41.29 1.99 o -4 -3 2 47.73 47.29 1.85 o -3 -3 2 70.69 63.17 4.13 o -2 -3 2 191.82 185.82 5.01 o -1 -3 2 163.99 158.72 3.14 o 0 -3 2 295.20 322.37 7.15 o 1 -3 2 194.40 202.45 5.97 o 2 -3 2 91.61 89.70 2.45 o 3 -3 2 205.70 180.97 11.16 o 4 -3 2 9.20 7.88 0.79 o 5 -3 2 99.76 100.35 2.42 o 6 -3 2 4.63 5.36 0.20 o 7 -3 2 45.72 46.88 0.82 o -8 -2 2 1.94 2.61 0.15 o -7 -2 2 11.73 11.81 0.24 o -6 -2 2 16.47 19.07 0.40 o -5 -2 2 54.61 57.44 3.21 o -4 -2 2 218.71 175.74 10.65 o -3 -2 2 278.41 271.24 7.52 o -2 -2 2 190.35 184.82 3.90 o -1 -2 2 1082.61 1109.10 20.21 o 0 -2 2 48.34 49.70 0.95 o 1 -2 2 458.29 458.46 9.34 o 2 -2 2 223.61 228.39 4.63 o 3 -2 2 31.93 32.54 0.94 o 4 -2 2 37.74 30.00 2.16 o 5 -2 2 87.07 90.76 2.39 o 6 -2 2 29.55 28.51 0.51 o 7 -2 2 49.58 45.92 0.69 o 8 -2 2 65.76 62.13 1.01 o -8 -1 2 5.40 4.99 0.17 o -7 -1 2 1.83 2.21 0.13 o -6 -1 2 10.47 10.08 0.23 o -5 -1 2 23.89 27.63 0.77 o -4 -1 2 20.51 18.93 0.85 o -3 -1 2 129.17 136.26 3.33 o -2 -1 2 334.11 334.25 7.85 o -1 -1 2 145.06 145.40 2.67 o 0 -1 2 788.85 763.89 13.40 o 1 -1 2 8.63 8.08 0.24 o 2 -1 2 155.65 154.85 3.19 o 3 -1 2 46.04 48.96 1.23 o 4 -1 2 94.57 83.07 3.18 o 5 -1 2 102.95 74.30 4.71 o 6 -1 2 92.83 98.49 2.26 o 7 -1 2 83.40 79.95 1.12 o 8 -1 2 65.03 58.99 0.87 o -8 0 2 3.03 2.59 0.17 o -7 0 2 27.41 26.77 0.45 o -6 0 2 0.03 -0.02 0.08 o -5 0 2 0.00 0.08 0.14 o -4 0 2 1.05 0.62 0.16 o -3 0 2 94.22 94.76 2.33 o -2 0 2 18.11 18.37 0.49 o -1 0 2 658.73 657.97 15.52 o 1 0 2 305.15 334.68 9.94 o 2 0 2 5.39 5.70 0.14 o 3 0 2 33.82 34.82 1.34 o 4 0 2 6.64 5.48 0.27 o 5 0 2 10.49 7.20 0.74 o 6 0 2 2.41 2.89 0.24 o 7 0 2 0.78 1.22 0.11 o 8 0 2 27.41 26.67 0.55 o -8 1 2 5.43 5.49 0.18 o -7 1 2 1.77 2.26 0.13 o -6 1 2 10.69 10.75 0.42 o -5 1 2 23.45 26.73 0.79 o -3 1 2 127.88 135.29 4.52 o -2 1 2 335.09 325.64 9.44 o -1 1 2 144.09 142.50 2.95 o 0 1 2 792.56 757.30 13.37 o 1 1 2 8.45 8.07 0.49 o 2 1 2 156.16 154.10 3.45 o 3 1 2 45.52 48.75 1.57 o 4 1 2 95.12 91.37 2.65 o 6 1 2 93.93 98.49 1.86 o 7 1 2 84.09 81.97 1.04 o 8 1 2 65.17 59.40 0.96 o -8 2 2 2.04 2.60 0.14 o -7 2 2 11.35 11.18 0.30 o -6 2 2 16.32 18.57 0.31 o -3 2 2 279.06 289.35 9.12 o -2 2 2 191.13 184.43 6.84 o -1 2 2 1085.59 1123.09 33.57 o 0 2 2 47.99 49.56 1.25 o 1 2 2 459.45 458.83 11.94 o 2 2 2 222.70 220.44 6.60 o 3 2 2 32.06 32.27 1.04 o 4 2 2 37.76 33.88 2.26 o 5 2 2 88.13 93.17 3.35 o 6 2 2 29.32 28.53 0.47 o 7 2 2 50.23 48.54 0.87 o 8 2 2 65.51 62.52 1.47 o -7 3 2 13.85 14.31 0.39 o -6 3 2 1.81 2.35 0.17 o -5 3 2 38.06 43.47 1.23 o -3 3 2 70.62 65.69 2.29 o -2 3 2 191.50 188.70 7.06 o -1 3 2 163.24 159.42 4.48 o 0 3 2 297.12 320.23 7.79 o 1 3 2 193.59 200.74 7.38 o 2 3 2 92.44 89.78 3.05 o 3 3 2 205.52 183.71 7.71 o 4 3 2 9.18 8.77 0.84 o 5 3 2 100.03 97.67 1.83 o 6 3 2 4.53 5.04 0.15 o 7 3 2 45.85 46.85 0.73 o -7 4 2 34.67 33.03 0.99 o -6 4 2 2.94 3.06 0.23 o -5 4 2 46.10 44.70 0.99 o -4 4 2 13.14 12.12 0.44 o -2 4 2 9.65 8.88 0.49 o -1 4 2 21.39 17.73 0.75 o 0 4 2 8.54 7.56 0.41 o 1 4 2 19.24 14.82 0.66 o 4 4 2 77.84 79.48 1.36 o 5 4 2 79.61 85.31 1.39 o 6 4 2 63.55 68.09 0.93 o 7 4 2 84.44 82.08 1.88 o -6 5 2 71.98 71.98 1.99 o -5 5 2 4.72 5.36 0.29 o -4 5 2 19.94 17.32 0.37 o -3 5 2 11.31 11.98 0.27 o -2 5 2 49.60 52.78 1.48 o 2 5 2 174.18 173.45 3.29 o 3 5 2 272.88 276.72 4.58 o 4 5 2 71.96 75.58 1.41 o 5 5 2 88.12 92.74 1.59 o 6 5 2 13.39 13.27 0.29 o -5 6 2 1.92 1.63 0.12 o -4 6 2 40.07 36.38 0.75 o -3 6 2 9.67 10.83 0.32 o -2 6 2 119.12 114.51 1.83 o -1 6 2 55.59 62.80 1.06 o 0 6 2 146.93 149.68 2.66 o 1 6 2 58.83 66.41 1.25 o 2 6 2 64.06 68.04 1.28 o 3 6 2 12.74 12.24 0.47 o 4 6 2 0.90 1.05 0.15 o 5 6 2 1.83 2.27 0.22 o -3 7 2 10.32 10.11 0.46 o -2 7 2 0.91 0.86 0.08 o -1 7 2 5.60 4.77 0.28 o -2 -7 3 1.88 1.54 0.15 o -1 -7 3 6.31 5.57 0.28 o 0 -7 3 8.10 7.68 0.73 o 1 -7 3 12.01 11.12 0.38 o 2 -7 3 6.78 6.35 0.31 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