#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:10:51 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180827 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/58/2015810.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_2015810_Fobs loop_ _publ_author_name 'Magnussen, Magnus' 'Brock-Nannestad, Theis' 'Bendix, Jesper' _publ_section_title ; Pentaaquaoxovanadium(IV) bis(trifluoromethanesulfonate) ; _journal_coeditor_code IZ3014 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m51 _journal_page_last m53 _journal_volume 63 _journal_year 2007 _space_group_IT_number 11 _symmetry_space_group_name_Hall '-P 2yb' _symmetry_space_group_name_H-M 'P 1 21/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 102.684 _cell_angle_gamma 90.000 _cell_length_a 9.6880 _cell_length_b 7.7580 _cell_length_c 10.2190 _exptl_crystal_F_000 454.00 _reflns_d_resolution_high 0.8111 _cod_data_source_file iz3014Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' VOtriflate' _shelx_refln_list_code 4 _shelx_f_calc_maximum 146.71 _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' '-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 0 0 6.25 6.23 0.34 o 2 0 0 24.47 44.83 0.95 o 3 0 0 15697.20 16667.78 182.42 o 4 0 0 1216.82 1552.80 15.10 o 5 0 0 6.25 5.35 1.13 o 6 0 0 4466.38 4630.88 72.92 o 7 0 0 461.66 481.11 10.49 o 8 0 0 751.20 775.81 17.10 o 9 0 0 608.94 571.90 14.27 o 10 0 0 5.42 5.75 3.93 o 11 0 0 187.11 196.98 9.09 o 1 1 0 13.01 6.92 0.51 o 2 1 0 398.33 401.40 9.54 o 3 1 0 242.32 236.97 3.54 o 4 1 0 817.55 962.10 11.79 o 5 1 0 62.38 68.11 1.47 o 6 1 0 2156.27 2408.00 31.89 o 7 1 0 85.55 104.30 2.85 o 8 1 0 277.46 259.32 5.22 o 9 1 0 228.98 252.66 5.58 o 10 1 0 23.11 34.01 3.77 o 11 1 0 10.54 8.32 2.96 o 0 2 0 13230.26 13099.47 499.68 o 1 2 0 0.37 1.50 0.56 o 2 2 0 183.93 158.47 6.12 o 3 2 0 41.49 73.98 2.64 o 4 2 0 167.73 182.91 5.70 o 5 2 0 166.87 160.77 3.50 o 6 2 0 1733.15 1864.59 38.33 o 7 2 0 2452.57 2480.64 66.01 o 8 2 0 604.94 581.60 17.10 o 9 2 0 1.02 4.75 2.07 o 10 2 0 0.06 -0.17 2.62 o 11 2 0 91.77 84.65 4.64 o 1 3 0 164.94 147.72 8.28 o 2 3 0 647.46 614.02 26.36 o 3 3 0 204.17 251.55 10.78 o 4 3 0 63.40 72.51 2.32 o 5 3 0 42.30 46.31 1.81 o 6 3 0 3426.57 3321.03 119.24 o 7 3 0 57.11 60.53 3.19 o 8 3 0 130.29 119.31 4.92 o 9 3 0 1446.21 1460.43 27.76 o 10 3 0 132.02 148.30 6.69 o 11 3 0 17.33 10.42 4.50 o 0 4 0 4679.69 4120.32 180.69 o 1 4 0 74.13 67.97 2.98 o 2 4 0 239.65 237.51 9.20 o 3 4 0 13.83 19.44 1.61 o 4 4 0 97.20 98.16 3.67 o 5 4 0 288.95 271.52 8.39 o 6 4 0 638.13 619.09 19.50 o 7 4 0 1947.11 2017.26 95.63 o 8 4 0 190.86 191.95 8.06 o 9 4 0 4.64 10.54 3.20 o 10 4 0 65.50 57.40 5.44 o 1 5 0 570.11 506.12 20.95 o 2 5 0 348.74 298.47 15.31 o 3 5 0 457.83 460.80 22.59 o 4 5 0 462.06 415.62 15.22 o 5 5 0 15.85 16.77 1.65 o 6 5 0 1803.13 1820.88 87.68 o 7 5 0 19.72 16.56 2.61 o 8 5 0 175.55 192.22 11.45 o 9 5 0 227.93 227.13 15.15 o 0 6 0 11148.52 11987.57 1008.28 o 1 6 0 71.26 64.92 2.73 o 2 6 0 0.86 -0.03 1.40 o 3 6 0 1615.16 1651.85 97.87 o 4 6 0 0.87 3.12 1.65 o 5 6 0 16.83 17.08 1.74 o 6 6 0 757.27 748.55 55.69 o 7 6 0 172.52 205.59 12.56 o 8 6 0 181.33 204.83 15.70 o 9 6 0 181.85 211.03 16.97 o 1 7 0 134.29 125.27 7.94 o 2 7 0 9.39 6.00 1.81 o 3 7 0 62.26 73.13 5.25 o 4 7 0 30.66 24.56 3.11 o 5 7 0 26.02 25.14 4.66 o 6 7 0 616.67 706.47 54.74 o 7 7 0 0.93 6.38 3.27 o 0 8 0 1240.79 1505.57 130.68 o 1 8 0 0.37 0.31 2.13 o 2 8 0 16.60 11.75 3.62 o 3 8 0 210.43 236.26 12.71 o 4 8 0 38.36 50.70 7.28 o 5 8 0 21.68 32.81 4.62 o 6 8 0 266.78 301.44 31.35 o 1 9 0 10.51 2.05 3.10 o 2 9 0 18.55 26.58 3.65 o 3 9 0 2.55 -6.49 4.32 o -11 0 1 346.46 344.54 7.19 o -10 0 1 81.67 80.59 4.08 o -9 0 1 508.02 516.50 14.97 o -8 0 1 78.53 84.08 2.96 o -7 0 1 166.86 179.51 4.78 o -6 0 1 160.29 157.93 3.88 o -5 0 1 91.04 94.71 2.35 o -4 0 1 1712.10 1868.16 18.98 o -3 0 1 380.60 456.15 3.82 o -2 0 1 2814.13 3333.08 26.68 o -1 0 1 454.00 467.02 11.76 o 0 0 1 641.27 278.03 89.67 o 1 0 1 7.19 3.50 0.47 o 2 0 1 257.33 227.27 5.99 o 3 0 1 62.48 55.46 1.14 o 4 0 1 6271.14 7327.63 97.85 o 5 0 1 1249.44 1318.32 24.01 o 6 0 1 101.22 136.24 4.07 o 7 0 1 1073.48 1180.24 31.15 o 8 0 1 4.07 1.82 3.08 o 9 0 1 33.99 32.04 6.09 o 10 0 1 107.88 134.01 8.17 o 11 0 1 13.30 9.54 4.77 o -11 1 1 0.05 -2.37 3.22 o -10 1 1 166.65 164.60 5.19 o -9 1 1 339.93 328.64 5.34 o -8 1 1 475.43 516.01 5.79 o -7 1 1 1.23 5.80 1.69 o -6 1 1 987.52 1075.18 11.82 o -5 1 1 3499.01 3821.76 28.23 o -4 1 1 136.37 152.45 2.77 o -3 1 1 29.12 28.26 0.80 o -2 1 1 15439.58 15471.19 396.69 o -1 1 1 124.03 123.54 5.77 o 0 1 1 1.01 0.55 0.32 o 1 1 1 21522.93 19415.46 822.19 o 2 1 1 1278.92 1330.06 26.40 o 3 1 1 810.93 790.20 12.27 o 4 1 1 9813.06 10886.42 151.53 o 5 1 1 265.10 255.10 3.35 o 6 1 1 721.96 724.64 9.58 o 7 1 1 298.82 332.54 7.48 o 8 1 1 435.86 453.37 10.34 o 9 1 1 1082.72 1068.52 27.44 o 10 1 1 164.47 163.06 4.54 o 11 1 1 177.70 185.51 6.81 o -11 2 1 632.90 625.18 11.08 o -10 2 1 0.72 0.98 2.80 o -9 2 1 329.99 352.72 8.75 o -8 2 1 3467.63 3550.57 69.98 o -7 2 1 0.44 0.66 1.39 o -6 2 1 470.08 486.77 8.90 o -5 2 1 4694.27 4970.41 93.45 o -4 2 1 590.47 646.30 14.43 o -3 2 1 1.72 1.25 0.44 o -2 2 1 855.06 797.71 26.49 o -1 2 1 224.46 178.36 6.30 o 0 2 1 0.94 2.93 0.68 o 1 2 1 84.93 86.40 4.60 o 2 2 1 1441.22 1403.37 38.38 o 3 2 1 1369.52 1401.35 22.62 o 4 2 1 3.40 11.60 1.02 o 5 2 1 70.47 62.15 1.36 o 6 2 1 56.13 50.86 1.37 o 7 2 1 34.75 35.90 2.86 o 8 2 1 4.61 4.92 2.29 o 9 2 1 21.27 12.46 2.40 o 10 2 1 265.28 278.79 9.02 o 11 2 1 228.33 236.38 8.90 o -11 3 1 603.02 578.98 23.28 o -10 3 1 127.18 112.37 4.66 o -9 3 1 141.44 126.74 3.60 o -8 3 1 138.97 136.46 6.45 o -7 3 1 3.73 2.33 1.56 o -6 3 1 106.76 98.54 3.04 o -5 3 1 1043.25 1090.17 21.90 o -4 3 1 291.76 301.14 10.53 o -3 3 1 2436.49 2518.29 110.57 o -2 3 1 1179.34 1009.53 41.09 o -1 3 1 16.90 34.71 1.40 o 0 3 1 6.62 12.93 0.84 o 1 3 1 750.66 936.65 42.64 o 2 3 1 17.35 17.72 1.08 o 3 3 1 18.03 13.84 1.07 o 4 3 1 320.00 282.36 9.07 o 5 3 1 243.27 257.44 7.40 o 6 3 1 403.28 372.55 14.13 o 7 3 1 200.34 201.80 6.28 o 8 3 1 1512.35 1489.20 54.87 o 9 3 1 600.86 566.91 17.69 o 10 3 1 6.10 0.78 3.63 o -10 4 1 64.70 73.77 4.27 o -9 4 1 385.62 377.53 14.87 o -8 4 1 2454.20 2611.03 96.40 o -7 4 1 33.84 34.42 2.35 o -6 4 1 247.56 251.25 6.37 o -5 4 1 3561.72 3613.45 124.88 o -4 4 1 111.59 100.64 4.62 o -3 4 1 63.06 39.88 1.79 o -2 4 1 1347.43 1225.99 49.27 o -1 4 1 17.88 18.41 1.29 o 0 4 1 1555.79 1447.56 52.06 o 1 4 1 67.78 49.35 2.21 o 2 4 1 12.30 10.59 1.04 o 3 4 1 2177.77 2256.08 62.95 o 4 4 1 18.96 16.05 1.42 o 5 4 1 22.04 24.35 1.97 o 6 4 1 50.41 47.91 2.35 o 7 4 1 95.58 94.48 5.08 o 8 4 1 25.78 23.14 2.90 o 9 4 1 0.24 4.71 3.37 o 10 4 1 187.40 171.39 9.33 o -10 5 1 92.92 97.86 7.00 o -9 5 1 468.32 495.96 22.06 o -8 5 1 197.84 178.81 9.46 o -7 5 1 59.31 44.53 3.46 o -6 5 1 4.12 7.16 1.78 o -5 5 1 745.53 744.82 32.43 o -4 5 1 108.93 110.13 4.09 o -3 5 1 142.20 144.64 6.08 o -2 5 1 2419.05 2284.29 92.70 o -1 5 1 4.58 1.56 1.04 o 0 5 1 105.70 106.71 5.19 o 1 5 1 3823.93 3322.53 122.31 o 2 5 1 22.85 18.78 1.65 o 3 5 1 596.72 574.34 25.22 o 4 5 1 2342.84 2163.40 64.76 o 5 5 1 1.27 0.90 2.20 o 6 5 1 497.34 456.46 25.73 o 7 5 1 123.41 103.22 6.82 o 8 5 1 189.73 174.51 7.44 o 9 5 1 445.67 430.15 29.98 o -9 6 1 206.17 196.93 12.66 o -8 6 1 201.81 210.53 10.70 o -7 6 1 80.73 80.41 6.20 o -6 6 1 117.72 114.51 4.65 o -5 6 1 223.54 189.51 11.50 o -4 6 1 127.78 106.79 5.08 o -3 6 1 277.07 257.26 13.21 o -2 6 1 366.16 366.57 15.93 o -1 6 1 56.89 57.89 4.06 o 0 6 1 640.50 587.16 20.73 o 1 6 1 91.71 82.27 3.96 o 2 6 1 52.89 47.16 3.35 o 3 6 1 242.66 241.22 15.61 o 4 6 1 1016.94 903.35 30.73 o 5 6 1 66.86 54.80 4.28 o 6 6 1 58.34 60.70 6.24 o 7 6 1 385.31 409.99 19.92 o 8 6 1 7.57 -1.93 3.31 o -8 7 1 113.44 104.44 7.75 o -7 7 1 27.76 40.11 5.27 o -6 7 1 148.84 132.98 10.02 o -5 7 1 583.36 579.82 34.00 o -4 7 1 7.85 7.80 2.65 o -3 7 1 6.23 5.47 2.32 o -2 7 1 1393.85 1456.96 97.67 o -1 7 1 27.52 21.80 1.76 o 0 7 1 20.18 18.36 2.20 o 1 7 1 1644.07 1771.02 91.54 o 2 7 1 41.13 37.68 2.20 o 3 7 1 0.53 -0.26 2.71 o 4 7 1 1113.78 1148.73 81.82 o 5 7 1 123.20 134.49 10.26 o 6 7 1 47.60 56.68 4.30 o 7 7 1 191.68 195.55 14.19 o -6 8 1 43.26 67.42 7.30 o -5 8 1 466.87 582.60 56.00 o -4 8 1 24.11 23.89 3.20 o -3 8 1 1.11 -1.25 2.74 o -2 8 1 104.56 122.97 8.74 o -1 8 1 32.78 27.53 2.74 o 0 8 1 15.12 11.75 2.37 o 1 8 1 5.48 7.74 2.21 o 2 8 1 331.71 336.39 18.56 o 3 8 1 38.61 35.62 4.30 o 4 8 1 12.33 13.60 3.45 o 5 8 1 66.35 68.12 6.37 o 6 8 1 48.43 52.85 6.13 o -4 9 1 8.47 10.30 4.74 o -3 9 1 19.63 28.30 6.98 o -2 9 1 267.20 328.89 26.76 o -1 9 1 25.30 24.40 4.06 o 0 9 1 0.12 2.04 3.70 o 1 9 1 134.49 159.27 15.15 o 2 9 1 8.42 6.39 3.40 o 3 9 1 23.35 34.73 5.63 o -11 0 2 74.07 66.42 4.69 o -10 0 2 9.19 2.63 5.15 o -9 0 2 81.38 74.09 3.00 o -8 0 2 717.70 698.03 12.26 o -7 0 2 1236.89 1328.53 11.79 o -6 0 2 73.10 75.58 2.18 o -5 0 2 2945.68 3093.99 24.11 o -4 0 2 4.68 1.98 0.96 o -3 0 2 1616.83 1676.07 21.43 o -2 0 2 298.56 324.45 6.04 o -1 0 2 9878.86 10483.30 143.06 o 0 0 2 79.44 78.71 2.99 o 1 0 2 1514.91 1355.15 55.82 o 2 0 2 247.52 257.08 9.37 o 3 0 2 3970.10 4696.01 65.80 o 4 0 2 4854.63 4963.81 128.03 o 5 0 2 4361.48 5072.54 132.31 o 6 0 2 1879.97 1982.63 47.35 o 7 0 2 2185.31 2205.15 77.31 o 8 0 2 1.41 16.85 4.93 o 9 0 2 83.80 80.15 5.57 o 10 0 2 545.10 496.86 28.89 o 11 0 2 121.57 151.33 9.90 o -11 1 2 179.46 186.68 5.27 o -10 1 2 802.68 775.15 9.68 o -9 1 2 315.88 310.40 5.01 o -8 1 2 954.66 1011.68 12.74 o -7 1 2 1114.98 1155.86 12.38 o -6 1 2 507.80 553.27 9.24 o -5 1 2 472.90 505.45 7.21 o -4 1 2 219.67 363.62 4.12 o -3 1 2 169.11 176.75 2.74 o -2 1 2 568.14 609.71 14.32 o -1 1 2 3283.45 3326.05 103.04 o 0 1 2 448.74 438.77 16.40 o 1 1 2 2832.41 2765.22 93.17 o 2 1 2 74.73 76.90 1.75 o 3 1 2 205.62 215.53 4.57 o 4 1 2 82.74 78.05 1.93 o 5 1 2 1890.76 2144.02 43.92 o 6 1 2 24.89 22.50 1.22 o 7 1 2 1227.50 1189.34 31.81 o 8 1 2 84.40 91.05 3.58 o 9 1 2 10.04 11.06 2.67 o 10 1 2 56.58 57.18 3.39 o 11 1 2 44.22 45.49 3.86 o -11 2 2 219.16 213.44 6.70 o -10 2 2 270.74 267.53 6.51 o -9 2 2 106.59 101.15 2.81 o -8 2 2 1.96 4.13 1.68 o -7 2 2 4.37 10.16 1.35 o -6 2 2 22.89 18.30 1.55 o -5 2 2 1613.84 1668.76 33.92 o -4 2 2 989.00 1063.22 20.90 o -3 2 2 33.58 35.34 1.39 o -2 2 2 162.13 169.49 6.33 o -1 2 2 16989.11 15929.25 732.15 o 0 2 2 19.83 22.28 1.51 o 1 2 2 0.08 2.42 0.49 o 2 2 2 1024.28 1238.44 35.71 o 3 2 2 172.23 166.45 3.29 o 4 2 2 399.46 408.47 7.96 o 5 2 2 1183.95 1212.35 26.97 o 6 2 2 1148.81 1225.67 26.72 o 7 2 2 951.92 988.47 29.27 o 8 2 2 198.18 194.92 8.03 o 9 2 2 117.71 124.80 5.09 o 10 2 2 397.06 363.19 13.12 o -11 3 2 84.27 72.22 5.07 o -10 3 2 1231.76 1251.39 39.58 o -9 3 2 168.16 183.79 6.51 o -8 3 2 511.97 530.76 13.09 o -7 3 2 6995.91 7547.09 159.02 o -6 3 2 1.88 3.84 1.70 o -5 3 2 1870.94 1964.56 46.41 o -4 3 2 5132.69 5532.93 195.33 o -3 3 2 412.03 472.48 18.51 o -2 3 2 1037.61 836.31 36.65 o -1 3 2 4160.03 4328.53 118.10 o 0 3 2 458.80 426.83 12.56 o 1 3 2 2069.98 1966.52 58.68 o 2 3 2 566.38 575.64 18.77 o 3 3 2 13.89 12.62 1.07 o 4 3 2 775.04 717.66 18.48 o 5 3 2 770.76 821.52 21.57 o 6 3 2 190.89 181.11 8.10 o 7 3 2 1138.75 1066.67 36.67 o 8 3 2 703.74 676.99 23.58 o 9 3 2 71.68 74.83 3.34 o 10 3 2 52.97 49.89 3.78 o -10 4 2 47.08 46.08 4.81 o -9 4 2 69.71 66.12 5.25 o -8 4 2 126.30 128.74 5.19 o -7 4 2 31.74 31.81 2.59 o -6 4 2 143.28 149.57 5.24 o -5 4 2 59.64 47.71 2.89 o -4 4 2 681.22 687.14 25.34 o -3 4 2 335.13 360.90 9.94 o -2 4 2 295.92 272.53 10.37 o -1 4 2 6797.38 6671.96 224.21 o 0 4 2 51.21 54.73 2.94 o 1 4 2 0.98 0.09 0.79 o 2 4 2 68.75 78.50 2.98 o 3 4 2 21.58 26.30 1.82 o 4 4 2 812.05 746.09 21.50 o 5 4 2 753.85 716.76 28.42 o 6 4 2 96.96 102.88 5.48 o 7 4 2 1097.95 1110.97 55.87 o 8 4 2 73.21 75.02 4.63 o 9 4 2 25.46 19.13 4.85 o 10 4 2 265.00 273.48 12.75 o -10 5 2 477.57 465.19 32.06 o -9 5 2 302.83 310.17 14.28 o -8 5 2 354.81 358.47 15.18 o -7 5 2 722.43 680.45 36.05 o -6 5 2 152.22 139.76 6.09 o -5 5 2 264.38 253.34 9.37 o -4 5 2 6.15 6.56 1.09 o -3 5 2 43.98 42.35 2.56 o -2 5 2 291.39 242.01 8.32 o -1 5 2 1011.85 901.84 42.56 o 0 5 2 16.84 8.33 1.53 o 1 5 2 2142.01 1960.54 88.79 o 2 5 2 22.76 21.14 1.13 o 3 5 2 10.22 8.50 1.67 o 4 5 2 501.65 438.84 15.51 o 5 5 2 430.84 415.95 23.19 o 6 5 2 1.45 -0.56 1.95 o 7 5 2 378.85 384.95 24.14 o 8 5 2 18.08 21.63 3.26 o 9 5 2 33.67 21.37 4.24 o -9 6 2 29.86 28.63 6.53 o -8 6 2 162.86 185.89 11.35 o -7 6 2 207.89 180.06 13.10 o -6 6 2 5.29 7.07 3.61 o -5 6 2 274.61 257.83 9.90 o -4 6 2 173.80 170.19 9.85 o -3 6 2 241.49 219.75 11.90 o -2 6 2 0.68 -0.20 1.25 o -1 6 2 1593.04 1627.15 99.69 o 0 6 2 77.38 56.28 3.81 o 1 6 2 117.18 102.93 7.18 o 2 6 2 331.81 322.53 16.86 o 3 6 2 167.65 156.94 7.28 o 4 6 2 703.87 665.25 41.96 o 5 6 2 971.56 988.76 60.06 o 6 6 2 192.20 181.55 10.56 o 7 6 2 501.56 477.41 26.98 o 8 6 2 13.94 20.98 4.08 o -8 7 2 146.67 149.08 17.66 o -7 7 2 483.93 511.22 43.11 o -6 7 2 11.95 10.65 3.08 o -5 7 2 417.61 438.27 31.30 o -4 7 2 1.18 2.72 3.43 o -3 7 2 19.40 20.29 2.48 o -2 7 2 583.11 663.11 46.63 o -1 7 2 83.57 78.42 4.87 o 0 7 2 28.83 30.11 3.74 o 1 7 2 660.60 708.71 35.32 o 2 7 2 37.52 34.59 3.98 o 3 7 2 210.30 216.03 18.81 o 4 7 2 107.58 113.50 8.95 o 5 7 2 249.49 249.89 19.47 o 6 7 2 94.22 99.20 9.79 o 7 7 2 329.36 362.64 28.93 o -6 8 2 26.73 25.19 5.42 o -5 8 2 334.98 405.25 43.54 o -4 8 2 200.69 241.92 21.77 o -3 8 2 8.37 13.16 4.09 o -2 8 2 18.82 10.12 2.46 o -1 8 2 858.60 1086.83 61.44 o 0 8 2 0.97 5.39 2.49 o 1 8 2 0.77 -1.41 2.58 o 2 8 2 14.89 14.42 3.42 o 3 8 2 97.22 85.12 7.21 o 4 8 2 47.10 49.77 9.98 o 5 8 2 174.29 149.42 13.37 o -3 9 2 0.11 4.52 4.79 o -2 9 2 42.73 44.57 7.31 o -1 9 2 203.00 257.74 28.74 o 0 9 2 1.85 -1.25 3.17 o 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