#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/38/2213859.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_2213859_Fobs loop_ _publ_author_name 'Nachtsheim, Boris J.' 'Bolte, Michael' _publ_section_title ; Pseudosymmetric (E)-methyl 2-oxo-4-phenylbut-3-enoate ; _journal_coeditor_code IS2168 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o2947 _journal_volume 63 _journal_year 2007 _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 99.527 _cell_angle_gamma 90.000 _cell_length_a 7.1114 _cell_length_b 6.5381 _cell_length_c 10.5106 _exptl_crystal_F_000 200.00 _reflns_d_resolution_high 0.8236 _[local]_cod_data_source_file is2168Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' mr27 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 62.64 _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 2 0 0 58.79 80.40 1.62 o 3 0 0 0.27 0.10 0.68 o 4 0 0 74.39 83.16 1.05 o 5 0 0 386.95 379.85 18.62 o 6 0 0 37.57 41.46 1.10 o 7 0 0 7.87 8.94 0.76 o 8 0 0 3.92 3.17 0.59 o 1 1 0 375.13 305.39 3.98 o 2 1 0 871.65 838.49 9.61 o 3 1 0 165.65 176.32 1.51 o 4 1 0 26.67 31.43 0.63 o 5 1 0 24.94 24.05 0.55 o 6 1 0 82.14 79.18 0.74 o 7 1 0 11.01 11.06 0.55 o 8 1 0 46.62 51.27 1.08 o 1 2 0 1512.76 1306.59 32.20 o 2 2 0 185.17 195.88 1.58 o 3 2 0 1.28 2.26 0.62 o 4 2 0 26.30 26.99 0.62 o 5 2 0 258.81 243.65 1.22 o 6 2 0 56.19 62.63 0.68 o 7 2 0 10.86 12.67 0.52 o 8 2 0 2.72 1.66 0.55 o 1 3 0 103.89 97.73 2.35 o 2 3 0 637.90 644.73 17.83 o 3 3 0 18.45 18.74 0.70 o 4 3 0 50.41 53.28 0.99 o 5 3 0 12.72 11.48 0.53 o 6 3 0 62.31 60.20 1.66 o 7 3 0 1.96 2.22 0.53 o 0 4 0 1322.27 1505.51 27.48 o 1 4 0 578.72 585.50 15.48 o 2 4 0 163.09 164.78 1.89 o 3 4 0 11.69 13.57 0.61 o 4 4 0 6.21 7.76 0.63 o 5 4 0 87.26 83.02 0.80 o 6 4 0 59.69 64.64 0.77 o 7 4 0 8.49 8.48 0.55 o 1 5 0 25.62 25.95 0.65 o 2 5 0 172.99 187.56 2.26 o 3 5 0 66.25 63.64 1.68 o 4 5 0 20.32 24.36 0.77 o 5 5 0 2.06 2.06 0.89 o 6 5 0 23.86 22.81 0.67 o 0 6 0 199.21 204.06 3.60 o 1 6 0 97.26 93.16 0.94 o 2 6 0 63.54 62.11 1.65 o 3 6 0 16.67 16.40 0.70 o 4 6 0 14.12 13.71 0.74 o 5 6 0 38.56 40.91 2.54 o 1 7 0 4.85 4.78 0.56 o 2 7 0 17.59 14.01 0.78 o 3 7 0 59.18 48.34 0.89 o 4 7 0 4.46 2.52 0.99 o -8 0 1 1.35 3.44 0.73 o -7 0 1 2.34 2.38 0.70 o -6 0 1 35.29 36.28 0.93 o -5 0 1 92.31 84.83 1.86 o -4 0 1 260.93 300.55 8.74 o -3 0 1 25.42 21.97 0.98 o -2 0 1 333.97 333.82 3.04 o 1 0 1 465.43 394.07 14.35 o 2 0 1 80.52 71.75 1.28 o 3 0 1 45.63 39.42 1.40 o 4 0 1 277.82 259.42 4.33 o 5 0 1 74.80 67.51 1.61 o 6 0 1 551.32 531.49 8.38 o 7 0 1 19.46 18.10 0.85 o 8 0 1 31.16 31.96 1.60 o -8 1 1 27.66 30.66 0.60 o -7 1 1 0.48 0.02 0.39 o -6 1 1 28.86 28.14 0.59 o -5 1 1 11.98 13.23 0.53 o -4 1 1 76.21 82.63 1.09 o -3 1 1 38.23 34.68 0.82 o -2 1 1 490.97 496.14 6.97 o -1 1 1 1426.94 1251.58 5.26 o 0 1 1 182.68 177.17 2.21 o 1 1 1 3923.47 3413.87 9.93 o 2 1 1 142.80 129.60 3.63 o 3 1 1 77.44 75.01 0.96 o 4 1 1 19.66 18.23 0.57 o 5 1 1 134.55 128.56 1.52 o 6 1 1 570.51 584.29 4.84 o 7 1 1 6.48 5.73 0.59 o 8 1 1 26.88 28.28 0.68 o -8 2 1 1.20 1.78 0.43 o -7 2 1 4.08 4.51 0.43 o -6 2 1 13.00 14.96 0.69 o -5 2 1 119.60 116.61 1.12 o -4 2 1 122.43 134.08 1.08 o -3 2 1 24.10 21.18 0.80 o -2 2 1 160.82 159.61 1.46 o -1 2 1 191.59 174.07 3.62 o 0 2 1 727.16 710.80 12.71 o 1 2 1 386.96 325.42 11.88 o 2 2 1 7.29 8.44 0.61 o 3 2 1 37.81 34.36 0.78 o 4 2 1 204.70 182.75 1.11 o 5 2 1 146.30 135.19 0.89 o 6 2 1 333.71 320.94 2.83 o 7 2 1 26.83 25.60 0.57 o 8 2 1 32.07 30.17 0.75 o -7 3 1 1.25 1.38 0.40 o -6 3 1 7.26 8.64 0.57 o -5 3 1 15.00 17.12 0.61 o -4 3 1 35.65 35.03 0.62 o -3 3 1 99.06 98.93 0.94 o -2 3 1 144.19 165.46 2.67 o -1 3 1 216.98 216.81 1.77 o 0 3 1 78.88 89.32 1.78 o 1 3 1 771.69 753.89 9.36 o 2 3 1 110.27 126.22 1.23 o 3 3 1 6.11 7.66 0.56 o 4 3 1 68.24 62.86 1.01 o 5 3 1 62.15 64.29 1.35 o 6 3 1 273.25 281.82 4.49 o 7 3 1 25.45 22.67 0.64 o -7 4 1 4.08 4.33 0.52 o -6 4 1 8.67 9.75 0.62 o -5 4 1 94.51 95.86 1.23 o -4 4 1 17.38 17.83 1.46 o -3 4 1 34.77 35.20 0.99 o -2 4 1 43.52 46.09 0.71 o -1 4 1 60.23 67.83 1.92 o 0 4 1 407.34 453.36 6.77 o 1 4 1 59.51 48.57 6.93 o 2 4 1 45.05 43.29 1.01 o 3 4 1 9.98 7.80 0.73 o 4 4 1 104.00 102.09 1.13 o 5 4 1 138.58 134.04 1.73 o 6 4 1 74.64 72.55 1.71 o 7 4 1 23.22 25.28 0.97 o -6 5 1 0.10 0.18 0.73 o -5 5 1 9.06 11.03 0.78 o -4 5 1 29.40 29.56 1.18 o -3 5 1 44.95 44.56 0.74 o -2 5 1 35.26 37.65 2.15 o -1 5 1 3.67 3.68 0.53 o 0 5 1 26.97 28.76 0.70 o 1 5 1 118.88 117.27 1.03 o 2 5 1 47.77 52.26 0.74 o 3 5 1 75.32 81.22 1.05 o 4 5 1 32.44 32.93 1.79 o 5 5 1 18.46 18.76 0.71 o 6 5 1 85.94 88.14 2.01 o -5 6 1 27.93 24.21 0.74 o -4 6 1 9.75 10.20 0.71 o -3 6 1 18.45 17.71 0.65 o -2 6 1 13.69 15.17 0.58 o -1 6 1 15.97 17.15 0.64 o 0 6 1 110.59 107.29 1.61 o 1 6 1 9.56 9.43 0.53 o 2 6 1 41.67 39.23 0.75 o 3 6 1 5.47 5.52 0.53 o 4 6 1 50.80 45.73 1.12 o 5 6 1 40.16 37.07 1.61 o -4 7 1 32.85 29.88 0.76 o -3 7 1 9.02 7.09 0.62 o -2 7 1 6.74 6.32 0.65 o -1 7 1 3.32 3.70 0.59 o 0 7 1 13.26 11.68 0.65 o 1 7 1 32.68 30.27 0.67 o 2 7 1 2.78 2.55 0.61 o 3 7 1 66.70 61.49 2.58 o -8 0 2 21.99 20.19 0.82 o -7 0 2 0.88 1.42 0.59 o -6 0 2 0.04 2.50 0.61 o -5 0 2 30.25 33.80 1.11 o -4 0 2 44.49 54.42 1.19 o -3 0 2 117.34 126.25 1.36 o -2 0 2 35.27 37.16 1.03 o -1 0 2 0.17 0.04 0.84 o 0 0 2 1410.22 1181.88 106.55 o 1 0 2 105.01 90.14 1.88 o 2 0 2 125.55 152.31 3.36 o 3 0 2 62.80 60.72 1.48 o 4 0 2 94.49 101.75 1.35 o 5 0 2 96.78 97.51 1.64 o 6 0 2 55.01 53.94 1.74 o 7 0 2 26.74 24.52 1.17 o 8 0 2 10.70 9.95 0.77 o -8 1 2 19.07 25.21 0.54 o -7 1 2 0.59 0.75 0.46 o -6 1 2 6.71 7.40 0.51 o -5 1 2 155.47 163.12 1.14 o -4 1 2 160.51 173.62 2.55 o -3 1 2 2088.79 2181.53 18.20 o -2 1 2 151.76 154.11 1.07 o -1 1 2 72.95 70.92 1.04 o 0 1 2 60.46 61.18 1.42 o 1 1 2 259.29 224.29 3.76 o 2 1 2 123.23 126.96 1.77 o 3 1 2 8.75 9.08 0.51 o 4 1 2 23.30 22.82 0.54 o 5 1 2 67.04 63.12 1.02 o 6 1 2 75.70 78.76 0.94 o 7 1 2 124.47 118.92 1.26 o 8 1 2 2.76 3.19 0.54 o -8 2 2 14.07 12.04 0.44 o -7 2 2 0.96 0.57 0.44 o -6 2 2 1.54 1.98 0.49 o -5 2 2 28.12 33.89 0.70 o -4 2 2 20.66 26.17 0.61 o -3 2 2 99.09 102.70 0.92 o -2 2 2 86.80 79.10 1.19 o -1 2 2 159.50 145.78 3.32 o 0 2 2 334.27 346.35 8.26 o 1 2 2 243.10 221.35 2.16 o 2 2 2 20.77 29.07 0.63 o 3 2 2 34.20 34.74 0.68 o 4 2 2 26.62 29.62 0.77 o 5 2 2 55.96 50.95 1.13 o 6 2 2 27.74 27.40 0.58 o 7 2 2 34.52 30.91 0.78 o -7 3 2 1.61 1.05 0.53 o -6 3 2 6.49 7.75 0.54 o -5 3 2 70.02 62.81 0.71 o -4 3 2 100.80 111.30 2.34 o -3 3 2 547.62 579.95 8.96 o -2 3 2 275.47 281.95 1.82 o -1 3 2 8.24 8.47 0.63 o 0 3 2 50.43 53.20 0.94 o 1 3 2 110.88 121.68 1.76 o 2 3 2 53.08 51.74 0.73 o 3 3 2 28.69 31.24 0.79 o 4 3 2 85.96 82.23 0.95 o 5 3 2 37.66 32.20 0.80 o 6 3 2 71.03 70.36 0.85 o 7 3 2 49.74 48.47 0.74 o -7 4 2 0.43 0.73 0.58 o -6 4 2 6.17 5.99 0.53 o -5 4 2 7.73 10.71 0.51 o -4 4 2 2.66 4.74 0.50 o -3 4 2 61.51 64.98 1.49 o -2 4 2 41.52 39.23 0.69 o -1 4 2 62.06 68.94 1.21 o 0 4 2 20.20 20.31 1.69 o 1 4 2 81.58 88.10 1.72 o 2 4 2 6.86 8.03 0.53 o 3 4 2 4.56 5.23 0.71 o 4 4 2 2.12 1.41 0.53 o 5 4 2 14.94 11.98 0.61 o 6 4 2 2.96 3.40 0.89 o 7 4 2 29.06 28.20 1.40 o -6 5 2 4.68 5.71 1.07 o -5 5 2 22.24 19.75 0.61 o -4 5 2 32.92 34.93 0.66 o -3 5 2 81.40 82.63 1.11 o -2 5 2 87.23 93.84 2.01 o -1 5 2 32.82 34.44 0.67 o 0 5 2 15.49 17.54 0.56 o 1 5 2 57.94 60.09 0.77 o 2 5 2 17.74 20.60 0.63 o 3 5 2 38.42 37.47 0.86 o 4 5 2 50.87 50.79 1.75 o 5 5 2 7.67 6.27 0.64 o 6 5 2 35.09 33.49 0.86 o -5 6 2 0.03 1.10 0.50 o -4 6 2 2.54 2.99 0.54 o -3 6 2 28.12 27.87 0.96 o -2 6 2 9.75 10.79 0.58 o -1 6 2 5.45 5.20 0.47 o 0 6 2 29.25 29.78 0.68 o 1 6 2 3.93 4.26 0.49 o 2 6 2 18.11 18.17 0.65 o 3 6 2 2.80 3.98 0.61 o 4 6 2 10.52 11.22 1.66 o 5 6 2 1.71 1.64 0.86 o -4 7 2 3.63 5.75 1.36 o -3 7 2 18.62 17.96 0.77 o -2 7 2 8.19 8.20 0.70 o -1 7 2 23.32 21.61 0.63 o 0 7 2 4.57 6.22 0.63 o 1 7 2 21.10 17.19 0.64 o 2 7 2 29.51 30.05 0.76 o 3 7 2 23.30 18.20 0.85 o -8 0 3 6.91 5.10 0.75 o -7 0 3 31.54 27.05 0.79 o -6 0 3 35.00 38.34 1.84 o -5 0 3 93.34 98.56 1.53 o -4 0 3 159.90 201.42 9.01 o -3 0 3 304.79 313.81 3.96 o -2 0 3 267.58 264.88 3.62 o -1 0 3 493.47 451.13 8.85 o 0 0 3 2.04 0.74 1.09 o 1 0 3 102.18 88.80 1.63 o 2 0 3 444.60 476.12 12.33 o 3 0 3 573.53 643.23 4.64 o 4 0 3 29.96 40.10 0.87 o 5 0 3 0.06 0.25 0.94 o 6 0 3 48.46 51.61 1.01 o 7 0 3 0.78 -0.88 0.88 o -8 1 3 5.76 7.54 0.50 o -7 1 3 69.83 57.00 1.00 o -6 1 3 2.96 6.00 0.48 o -5 1 3 93.11 96.42 1.41 o -4 1 3 2.33 3.87 0.51 o -3 1 3 450.80 443.23 4.22 o -2 1 3 0.69 6.58 0.48 o -1 1 3 145.48 142.78 2.67 o 0 1 3 126.47 118.01 3.43 o 1 1 3 840.97 844.45 11.40 o 2 1 3 20.27 20.02 0.69 o 3 1 3 272.27 304.09 3.78 o 4 1 3 13.92 12.86 0.51 o 5 1 3 100.04 102.97 1.41 o 6 1 3 35.11 34.87 0.70 o 7 1 3 3.47 3.16 0.56 o -8 2 3 1.84 0.91 0.44 o -7 2 3 24.35 20.49 0.57 o -6 2 3 36.01 37.55 0.57 o -5 2 3 51.16 49.14 1.36 o -4 2 3 91.23 103.65 1.52 o -3 2 3 155.66 161.12 2.67 o -2 2 3 138.15 139.89 0.99 o -1 2 3 207.46 187.13 2.67 o 0 2 3 18.68 20.86 0.71 o 1 2 3 60.76 60.04 0.87 o 2 2 3 173.93 199.88 3.65 o 3 2 3 405.80 448.46 1.75 o 4 2 3 42.15 44.15 1.24 o 5 2 3 19.44 19.75 0.70 o 6 2 3 23.72 25.57 0.70 o 7 2 3 6.10 6.66 0.59 o -7 3 3 29.08 23.69 0.55 o -6 3 3 5.57 7.28 0.68 o -5 3 3 47.18 47.82 0.92 o -4 3 3 3.67 6.73 0.52 o -3 3 3 158.65 158.18 1.09 o -2 3 3 2.62 4.39 0.56 o -1 3 3 27.13 28.73 0.89 o 0 3 3 30.89 32.92 1.25 o 1 3 3 341.94 345.64 8.22 o 2 3 3 37.89 37.35 0.68 o 3 3 3 40.66 44.60 0.69 o 4 3 3 51.32 53.91 1.44 o 5 3 3 36.70 39.13 1.54 o 6 3 3 11.36 13.38 0.52 o 7 3 3 7.24 6.34 0.75 o -7 4 3 5.66 5.37 0.47 o -6 4 3 21.95 22.01 0.59 o -5 4 3 15.66 13.78 0.52 o -4 4 3 32.84 33.13 1.11 o -3 4 3 36.58 38.74 0.74 o -2 4 3 25.85 26.27 0.74 o -1 4 3 30.74 31.74 1.23 o 0 4 3 26.87 33.48 0.86 o 1 4 3 17.24 17.23 0.65 o 2 4 3 23.58 29.72 0.83 o 3 4 3 162.24 179.50 2.77 o 4 4 3 26.20 25.28 0.71 o 5 4 3 20.74 22.35 0.71 o 6 4 3 1.42 3.93 0.61 o -6 5 3 2.23 3.26 0.58 o -5 5 3 21.19 20.15 0.54 o -4 5 3 4.84 5.82 0.45 o -3 5 3 45.42 48.04 0.66 o -2 5 3 0.70 2.16 0.75 o -1 5 3 19.80 18.99 0.80 o 0 5 3 15.98 16.77 0.98 o 1 5 3 49.31 50.68 0.91 o 2 5 3 10.77 10.48 0.52 o 3 5 3 0.23 0.17 0.71 o 4 5 3 30.52 30.65 0.85 o 5 5 3 9.40 8.22 0.76 o -5 6 3 4.17 4.46 0.55 o -4 6 3 12.92 13.73 0.70 o -3 6 3 5.72 4.38 0.76 o -2 6 3 3.33 5.41 0.48 o -1 6 3 8.21 7.22 0.52 o 0 6 3 16.12 17.77 0.55 o 1 6 3 2.55 2.68 0.48 o 2 6 3 3.53 3.55 0.49 o 3 6 3 54.22 54.21 0.97 o 4 6 3 4.58 4.88 0.65 o -3 7 3 12.85 10.92 0.62 o -2 7 3 0.03 2.68 0.66 o -1 7 3 14.17 14.07 0.65 o 0 7 3 4.23 4.30 0.57 o 1 7 3 3.43 3.71 0.50 o 2 7 3 1.47 1.47 0.61 o 3 7 3 2.68 2.11 0.60 o -8 0 4 8.31 7.15 0.86 o -7 0 4 44.29 40.52 0.73 o -6 0 4 15.27 36.38 0.83 o -5 0 4 31.66 35.66 0.72 o -4 0 4 45.97 45.40 1.43 o -3 0 4 143.96 147.22 2.88 o -2 0 4 142.34 163.71 2.16 o -1 0 4 1161.66 1140.05 13.29 o 0 0 4 171.92 174.10 3.78 o 1 0 4 141.27 138.41 1.77 o 2 0 4 168.86 184.30 3.96 o 3 0 4 158.56 175.73 2.91 o 4 0 4 10.64 15.96 0.69 o 5 0 4 0.76 0.37 0.84 o 6 0 4 0.04 0.94 2.14 o 7 0 4 45.88 47.88 1.05 o -8 1 4 8.11 7.74 0.79 o -7 1 4 24.04 19.97 0.56 o -6 1 4 9.19 35.14 0.96 o -5 1 4 99.19 96.90 2.17 o -4 1 4 15.85 16.51 0.44 o -3 1 4 296.23 309.96 3.47 o -2 1 4 40.56 37.78 0.61 o -1 1 4 40.85 37.55 0.65 o 0 1 4 71.34 65.92 5.48 o 1 1 4 365.64 331.40 5.06 o 2 1 4 54.56 54.70 1.06 o 3 1 4 64.19 73.06 1.22 o 4 1 4 4.77 11.34 0.45 o 5 1 4 70.09 65.85 0.85 o 6 1 4 8.63 8.11 0.54 o 7 1 4 13.48 14.14 0.69 o -8 2 4 4.57 3.55 0.51 o -7 2 4 27.98 25.26 0.65 o -6 2 4 17.29 25.12 1.77 o -5 2 4 13.50 15.58 0.52 o -4 2 4 20.16 19.72 0.52 o -3 2 4 80.80 82.81 0.78 o -2 2 4 67.43 75.86 1.10 o -1 2 4 534.91 541.65 7.27 o 0 2 4 119.77 126.67 2.70 o 1 2 4 74.24 76.72 0.87 o 2 2 4 104.07 106.85 2.66 o 3 2 4 110.39 116.15 1.39 o 4 2 4 5.77 9.11 0.56 o 5 2 4 1.87 1.34 0.54 o 6 2 4 1.05 3.17 0.78 o 7 2 4 30.55 30.75 0.79 o -7 3 4 5.04 4.07 0.57 o -6 3 4 20.50 30.17 0.62 o -5 3 4 69.75 69.20 1.73 o -4 3 4 7.98 9.79 0.48 o -3 3 4 133.49 129.64 1.85 o -2 3 4 24.09 20.42 0.50 o -1 3 4 47.47 50.42 0.89 o 0 3 4 25.00 24.41 0.76 o 1 3 4 108.01 94.96 0.99 o 2 3 4 18.60 22.96 0.62 o 3 3 4 12.10 13.22 0.54 o 4 3 4 11.12 15.61 1.04 o 5 3 4 46.93 45.57 0.95 o 6 3 4 4.57 6.69 0.92 o -7 4 4 11.50 12.44 0.54 o -6 4 4 13.31 12.19 0.55 o -5 4 4 2.27 2.31 0.47 o -4 4 4 1.74 1.77 0.40 o -3 4 4 18.29 16.81 0.47 o -2 4 4 8.81 9.10 0.49 o -1 4 4 84.53 87.99 1.09 o 0 4 4 56.95 60.26 2.18 o 1 4 4 18.46 20.98 0.78 o 2 4 4 22.72 22.64 0.59 o 3 4 4 29.10 31.20 0.71 o 4 4 4 4.14 7.46 0.55 o 5 4 4 2.43 1.67 0.60 o 6 4 4 6.35 5.57 0.82 o -6 5 4 8.40 11.24 0.50 o -5 5 4 35.00 34.96 0.61 o -4 5 4 4.63 4.63 0.44 o -3 5 4 35.71 33.07 0.81 o -2 5 4 5.34 5.98 0.57 o -1 5 4 12.78 15.24 0.69 o 0 5 4 4.06 5.00 0.55 o 1 5 4 36.75 37.02 1.41 o 2 5 4 6.32 8.57 0.50 o 3 5 4 1.07 1.03 0.59 o 4 5 4 4.60 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