#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/74/2217494.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_2217494_Fobs loop_ _publ_author_name 'Wu, Ming-Qiang' 'Xiao, Xin' 'Zhang, Yun-Qian' 'Xue, Sai-Feng' 'Zhu, Qian-Jiang' _publ_section_title ; 1,1'-(Butane-1,4-diyl)dipyridinium dibromide dihydrate ; _journal_coeditor_code FB2085 _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o467 _journal_volume 64 _journal_year 2008 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 111.602 _cell_angle_gamma 90.000 _cell_length_a 11.0068 _cell_length_b 7.1484 _cell_length_c 12.0607 _exptl_crystal_F_000 412.00 _reflns_d_resolution_high 0.8111 _[local]_cod_data_source_file fb2085Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' a in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 176.28 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' 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 12993.30 12346.22 359.10 o 4 0 0 1228.24 1271.35 39.98 o 6 0 0 2711.57 2830.16 60.67 o 8 0 0 1878.79 1873.93 89.52 o 10 0 0 733.99 665.14 34.23 o 1 1 0 2107.46 2158.40 49.66 o 2 1 0 3434.11 3519.05 65.38 o 3 1 0 1916.26 1953.44 34.37 o 4 1 0 1468.13 1450.55 24.04 o 5 1 0 4661.15 4681.14 84.73 o 6 1 0 771.48 737.46 14.27 o 7 1 0 1170.08 1146.62 27.03 o 8 1 0 58.26 56.57 3.98 o 9 1 0 29.20 33.41 6.07 o 10 1 0 106.51 99.97 9.05 o 11 1 0 116.89 100.71 9.93 o 12 1 0 54.16 50.92 9.30 o 0 2 0 31.54 43.04 3.27 o 1 2 0 31073.61 24319.91 729.99 o 2 2 0 29.99 23.38 1.10 o 3 2 0 709.14 711.16 12.42 o 4 2 0 198.14 211.61 4.59 o 5 2 0 982.84 1044.86 20.32 o 6 2 0 94.92 83.29 3.96 o 7 2 0 1492.46 1562.39 42.04 o 8 2 0 95.22 85.62 4.08 o 9 2 0 1030.99 1044.40 36.53 o 10 2 0 4.07 21.44 18.75 o 11 2 0 211.14 190.56 14.67 o 12 2 0 26.54 12.26 8.05 o 1 3 0 177.00 198.77 5.78 o 2 3 0 1127.90 1128.61 22.79 o 3 3 0 916.93 973.83 17.48 o 4 3 0 4393.34 4298.72 79.44 o 5 3 0 7.15 8.73 1.63 o 6 3 0 2242.59 2264.08 56.60 o 7 3 0 3.99 5.00 2.43 o 8 3 0 142.90 145.90 5.72 o 9 3 0 0.81 2.60 3.85 o 10 3 0 36.20 55.36 7.47 o 11 3 0 33.28 25.13 7.47 o 0 4 0 2073.52 2120.89 55.04 o 1 4 0 104.79 95.90 3.99 o 2 4 0 2205.76 2222.00 38.82 o 3 4 0 803.15 827.48 15.80 o 4 4 0 20.14 20.52 1.79 o 5 4 0 0.68 1.44 2.27 o 6 4 0 242.17 225.03 10.61 o 7 4 0 269.80 250.16 9.03 o 8 4 0 366.51 350.96 12.00 o 9 4 0 93.43 84.14 7.58 o 10 4 0 215.25 260.74 16.45 o 11 4 0 21.65 29.10 8.58 o 1 5 0 59.18 60.70 3.50 o 2 5 0 5.20 5.98 1.05 o 3 5 0 1705.96 1655.11 36.39 o 4 5 0 82.03 75.18 4.38 o 5 5 0 1319.93 1247.50 48.21 o 6 5 0 57.38 51.79 5.72 o 7 5 0 217.30 223.81 11.22 o 8 5 0 2.42 0.00 5.24 o 9 5 0 18.30 14.48 5.89 o 10 5 0 2.09 10.89 8.38 o 0 6 0 83.45 93.35 5.44 o 1 6 0 5.42 5.33 2.52 o 2 6 0 509.38 555.15 17.77 o 3 6 0 110.75 111.93 5.82 o 4 6 0 113.73 109.67 5.78 o 5 6 0 10.45 8.12 3.51 o 6 6 0 71.94 67.79 5.24 o 7 6 0 23.12 16.82 6.42 o 8 6 0 137.46 133.68 7.45 o 9 6 0 16.17 11.63 5.08 o 1 7 0 38.07 44.38 3.69 o 2 7 0 131.59 128.23 6.43 o 3 7 0 259.54 254.06 9.71 o 4 7 0 342.15 325.37 11.71 o 5 7 0 64.61 64.63 7.50 o 6 7 0 134.24 136.35 7.27 o 7 7 0 15.92 20.44 5.45 o 0 8 0 76.65 92.66 9.30 o 1 8 0 129.61 160.27 12.52 o 2 8 0 23.46 18.55 4.58 o 3 8 0 69.06 71.62 5.57 o 4 8 0 20.65 17.53 6.52 o 5 8 0 0.57 1.31 5.45 o -11 0 1 4.53 0.85 7.09 o -9 0 1 589.09 632.27 31.98 o -7 0 1 2035.71 1925.71 49.98 o -5 0 1 5265.24 5218.53 114.09 o -3 0 1 3650.22 3717.85 104.79 o -1 0 1 12.67 26.22 1.18 o 1 0 1 331.22 454.89 19.03 o 3 0 1 17267.81 17938.87 712.62 o 5 0 1 3339.02 3526.75 112.48 o 7 0 1 21.31 24.92 4.81 o 9 0 1 76.17 87.49 8.22 o 11 0 1 199.27 218.73 16.05 o -12 1 1 97.11 96.72 10.29 o -11 1 1 76.82 84.73 9.49 o -10 1 1 601.87 597.66 22.18 o -9 1 1 82.15 89.91 5.05 o -8 1 1 205.37 227.14 8.31 o -7 1 1 6.45 3.06 1.37 o -6 1 1 352.49 358.83 6.59 o -5 1 1 925.62 963.04 17.86 o -4 1 1 3781.62 3829.41 62.23 o -3 1 1 4021.12 4062.94 75.66 o -2 1 1 6315.55 6225.70 106.86 o -1 1 1 42.48 53.56 1.19 o 0 1 1 620.02 688.45 14.77 o 1 1 1 93.00 105.85 2.55 o 2 1 1 3672.71 3741.83 73.13 o 3 1 1 129.06 128.68 2.72 o 4 1 1 952.78 961.00 17.72 o 5 1 1 763.74 719.61 12.58 o 6 1 1 2648.09 2516.84 53.53 o 7 1 1 703.30 678.62 25.21 o 8 1 1 914.01 838.95 41.60 o 9 1 1 102.04 91.88 8.41 o 10 1 1 83.96 81.28 8.77 o 11 1 1 8.45 0.00 7.54 o 12 1 1 19.68 24.13 8.86 o -12 2 1 31.51 21.24 8.85 o -11 2 1 14.11 11.07 5.74 o -10 2 1 65.37 79.48 8.25 o -9 2 1 44.36 42.80 7.21 o -8 2 1 918.50 917.98 22.36 o -7 2 1 244.89 230.53 5.83 o -6 2 1 2462.22 2339.13 51.18 o -5 2 1 1316.43 1280.66 24.97 o -4 2 1 1768.07 1655.75 32.14 o -3 2 1 1616.53 1667.07 31.16 o -2 2 1 602.28 628.24 9.99 o -1 2 1 6025.11 5452.04 99.58 o 0 2 1 28.55 32.60 0.82 o 1 2 1 7374.06 7408.26 139.18 o 2 2 1 6127.79 6314.51 113.90 o 3 2 1 801.58 787.76 14.16 o 4 2 1 6492.94 6643.35 122.94 o 5 2 1 153.51 167.50 4.75 o 6 2 1 484.14 510.84 11.53 o 7 2 1 5.99 11.27 2.10 o 8 2 1 63.90 75.89 4.62 o 9 2 1 73.22 66.71 7.41 o 10 2 1 100.75 108.41 9.47 o 11 2 1 129.42 110.97 10.71 o -12 3 1 16.16 14.99 7.85 o -11 3 1 322.60 330.76 19.56 o -10 3 1 32.99 20.09 6.50 o -9 3 1 564.48 560.22 50.87 o -8 3 1 4.51 4.13 2.52 o -7 3 1 46.79 53.62 2.81 o -6 3 1 3.14 1.98 1.76 o -5 3 1 846.03 818.90 20.05 o -4 3 1 502.00 517.51 12.17 o -3 3 1 4029.20 3813.29 67.99 o -2 3 1 47.94 45.13 1.36 o -1 3 1 8915.79 8101.16 140.12 o 0 3 1 18.27 19.96 1.56 o 1 3 1 2467.06 2568.64 51.29 o 2 3 1 204.23 226.70 5.42 o 3 3 1 175.15 187.20 4.10 o 4 3 1 32.64 37.58 1.53 o 5 3 1 1860.30 1784.01 42.74 o 6 3 1 34.91 36.10 3.07 o 7 3 1 1532.60 1453.21 42.70 o 8 3 1 5.67 6.27 3.37 o 9 3 1 343.42 355.37 20.26 o 10 3 1 1.04 4.13 6.65 o 11 3 1 0.08 0.00 7.85 o -11 4 1 0.07 0.00 5.98 o -10 4 1 1.68 0.87 4.70 o -9 4 1 72.83 79.01 7.40 o -8 4 1 282.05 246.64 9.07 o -7 4 1 721.09 650.37 19.89 o -6 4 1 1267.56 1150.68 36.88 o -5 4 1 521.37 493.48 12.40 o -4 4 1 1417.43 1367.35 27.77 o -3 4 1 37.90 34.38 1.25 o -2 4 1 40.70 43.76 1.32 o -1 4 1 104.04 117.62 2.75 o 0 4 1 6470.32 6309.15 129.30 o 1 4 1 1321.64 1332.86 31.38 o 2 4 1 3723.45 3998.26 74.99 o 3 4 1 1592.70 1639.59 33.11 o 4 4 1 145.71 136.12 5.23 o 5 4 1 841.60 845.39 27.59 o 6 4 1 3.62 6.60 2.42 o 7 4 1 0.08 0.00 3.11 o 8 4 1 84.15 83.70 5.03 o 9 4 1 91.86 97.04 12.42 o 10 4 1 229.04 238.85 15.88 o -10 5 1 177.12 186.78 15.91 o -9 5 1 27.47 21.88 4.68 o -8 5 1 230.10 208.09 8.80 o -7 5 1 0.27 0.00 3.71 o -6 5 1 7.97 8.55 3.31 o -5 5 1 17.90 13.30 3.04 o -4 5 1 798.25 761.77 23.09 o -3 5 1 16.99 18.58 1.33 o -2 5 1 3272.08 3225.63 57.27 o -1 5 1 134.70 141.84 2.99 o 0 5 1 3407.75 3497.14 67.55 o 1 5 1 102.81 105.14 3.27 o 2 5 1 15.51 15.96 2.53 o 3 5 1 0.72 2.10 2.80 o 4 5 1 421.34 380.12 16.30 o 5 5 1 58.82 54.46 5.73 o 6 5 1 643.81 569.76 23.42 o 7 5 1 58.61 51.90 6.16 o 8 5 1 416.48 394.26 26.28 o 9 5 1 10.39 10.05 6.16 o 10 5 1 21.94 22.34 9.11 o -9 6 1 38.08 33.77 5.43 o -8 6 1 47.92 54.09 5.53 o -7 6 1 525.53 487.89 16.20 o -6 6 1 47.45 42.82 4.39 o -5 6 1 731.19 683.69 21.35 o -4 6 1 20.13 16.39 3.29 o -3 6 1 74.59 70.73 4.23 o -2 6 1 1.74 0.00 1.95 o -1 6 1 505.64 502.16 12.87 o 0 6 1 103.78 107.25 3.74 o 1 6 1 2131.78 2266.31 47.01 o 2 6 1 231.76 224.81 7.67 o 3 6 1 595.85 592.29 18.69 o 4 6 1 56.07 61.31 4.55 o 5 6 1 109.44 111.41 8.75 o 6 6 1 8.52 11.04 5.30 o 7 6 1 9.77 11.10 5.55 o 8 6 1 3.95 0.00 6.48 o -7 7 1 9.30 5.82 4.63 o -6 7 1 3.30 2.16 4.22 o -5 7 1 23.78 25.83 4.28 o -4 7 1 107.57 103.48 6.13 o -3 7 1 394.64 387.92 13.28 o -2 7 1 114.02 122.96 5.84 o -1 7 1 834.25 910.48 22.29 o 0 7 1 128.16 147.09 7.31 o 1 7 1 146.61 162.10 6.14 o 2 7 1 0.07 0.00 3.64 o 3 7 1 69.65 68.90 5.26 o 4 7 1 14.03 15.02 4.54 o 5 7 1 127.66 118.14 6.82 o 6 7 1 90.94 87.80 6.38 o 7 7 1 94.24 92.10 6.94 o -5 8 1 0.13 0.00 4.55 o -4 8 1 95.52 91.60 6.17 o -3 8 1 4.50 7.50 4.55 o -2 8 1 14.55 14.09 4.60 o -1 8 1 26.89 25.26 8.50 o 0 8 1 209.45 245.69 10.86 o 1 8 1 14.57 9.45 7.88 o 2 8 1 253.25 280.03 15.69 o 3 8 1 0.06 1.31 4.51 o 4 8 1 130.19 150.27 8.18 o -12 0 2 219.81 229.98 16.39 o -10 0 2 419.37 394.76 15.51 o -8 0 2 112.63 121.64 5.56 o -6 0 2 4303.51 4347.27 86.27 o -4 0 2 15466.58 15138.61 361.09 o -2 0 2 5141.29 5185.51 168.24 o 0 0 2 204.96 214.08 7.51 o 2 0 2 8666.67 9380.14 408.05 o 4 0 2 1936.03 1903.16 61.25 o 6 0 2 1701.20 1607.46 100.59 o 8 0 2 297.02 274.53 16.43 o 10 0 2 93.98 70.96 8.87 o -13 1 2 2.63 0.00 8.10 o -12 1 2 18.79 9.85 5.86 o -11 1 2 263.75 253.43 11.97 o -10 1 2 146.02 153.43 8.95 o -9 1 2 822.40 826.86 31.20 o -8 1 2 588.77 554.31 15.10 o -7 1 2 1516.11 1515.23 27.51 o -6 1 2 518.86 550.54 9.54 o -5 1 2 86.38 81.57 1.74 o -4 1 2 41.28 40.22 1.36 o -3 1 2 289.50 291.78 5.21 o -2 1 2 1888.82 1842.41 33.33 o -1 1 2 3388.34 3481.44 57.05 o 0 1 2 12119.01 12012.96 272.98 o 1 1 2 16201.03 17783.88 518.41 o 2 1 2 2508.98 2616.63 52.91 o 3 1 2 2150.63 2089.37 39.09 o 4 1 2 5.18 11.67 1.30 o 5 1 2 1.04 2.21 1.96 o 6 1 2 203.39 222.13 7.13 o 7 1 2 901.01 865.67 42.82 o 8 1 2 393.48 385.01 21.30 o 9 1 2 639.01 599.85 31.26 o 10 1 2 228.58 222.25 16.02 o 11 1 2 74.80 64.80 9.71 o -12 2 2 66.80 53.23 7.24 o -11 2 2 232.95 264.29 12.72 o -10 2 2 11.93 9.66 4.39 o -9 2 2 213.64 205.22 11.54 o -8 2 2 0.68 0.00 1.92 o -7 2 2 569.61 603.83 14.52 o -6 2 2 263.07 242.07 5.48 o -5 2 2 5443.74 5432.47 96.17 o -4 2 2 2254.16 2183.32 38.86 o -3 2 2 7339.47 6852.66 112.11 o -2 2 2 995.49 927.33 15.33 o -1 2 2 330.78 344.28 5.57 o 0 2 2 32.38 36.90 1.05 o 1 2 2 1214.44 1290.64 22.11 o 2 2 2 1207.32 1256.22 22.60 o 3 2 2 2798.52 2819.60 55.52 o 4 2 2 319.08 327.88 8.90 o 5 2 2 1719.26 1680.25 34.61 o 6 2 2 419.64 427.49 12.19 o 7 2 2 675.22 651.55 20.23 o 8 2 2 42.66 40.41 6.17 o 9 2 2 2.37 6.19 5.83 o 10 2 2 0.75 0.00 6.35 o 11 2 2 78.14 75.02 9.55 o -12 3 2 26.51 36.47 6.37 o -11 3 2 2.21 0.00 5.35 o -10 3 2 481.90 517.53 19.27 o -9 3 2 18.74 18.83 2.98 o -8 3 2 1147.97 1133.99 26.16 o -7 3 2 32.46 37.27 2.34 o -6 3 2 820.35 800.50 18.91 o -5 3 2 177.94 179.02 4.18 o -4 3 2 4.31 3.61 0.97 o -3 3 2 1.00 0.00 0.67 o -2 3 2 2260.32 2175.44 37.26 o -1 3 2 2996.37 2977.24 50.69 o 0 3 2 4070.85 3801.34 67.94 o 1 3 2 250.53 262.69 6.13 o 2 3 2 4218.95 4274.69 85.21 o 3 3 2 19.26 24.36 1.52 o 4 3 2 697.52 719.01 15.72 o 5 3 2 106.85 115.90 5.72 o 6 3 2 185.38 177.74 6.41 o 7 3 2 0.43 0.35 2.86 o 8 3 2 589.87 607.84 71.39 o 9 3 2 54.14 68.40 8.21 o 10 3 2 218.56 213.05 14.96 o 11 3 2 23.82 28.17 8.45 o -11 4 2 45.57 57.79 6.17 o -10 4 2 77.85 89.69 7.90 o -9 4 2 7.04 8.01 3.01 o -8 4 2 94.41 93.77 4.19 o -7 4 2 128.47 128.32 5.76 o -6 4 2 643.94 644.72 20.07 o -5 4 2 1034.54 988.44 26.54 o -4 4 2 1248.86 1147.73 25.30 o -3 4 2 2311.49 2113.39 40.17 o -2 4 2 760.85 747.49 13.31 o -1 4 2 663.46 668.81 12.91 o 0 4 2 4.45 5.24 1.24 o 1 4 2 63.52 54.91 1.84 o 2 4 2 93.37 93.84 4.84 o 3 4 2 1048.93 1095.98 26.29 o 4 4 2 1349.91 1277.78 40.99 o 5 4 2 1154.03 1091.02 36.81 o 6 4 2 438.97 416.29 13.50 o 7 4 2 214.04 203.43 8.24 o 8 4 2 39.78 45.48 5.43 o 9 4 2 14.75 22.50 5.58 o 10 4 2 1.55 0.00 7.70 o -10 5 2 15.55 16.42 4.82 o -9 5 2 421.17 424.45 25.73 o -8 5 2 54.53 43.62 4.32 o -7 5 2 402.26 403.09 13.50 o -6 5 2 7.36 6.19 2.98 o -5 5 2 194.91 164.70 7.90 o -4 5 2 8.69 6.27 2.89 o -3 5 2 261.49 264.53 6.65 o -2 5 2 4.66 6.91 1.83 o -1 5 2 1513.76 1514.20 29.23 o 0 5 2 13.60 18.77 1.87 o 1 5 2 939.17 965.27 19.78 o 2 5 2 192.05 201.85 8.67 o 3 5 2 1091.81 1101.76 43.02 o 4 5 2 56.45 56.69 5.94 o 5 5 2 9.64 25.92 11.87 o 6 5 2 20.39 17.71 5.03 o 7 5 2 134.19 130.44 10.62 o 8 5 2 19.56 17.62 5.65 o 9 5 2 114.61 113.46 8.96 o -9 6 2 22.39 17.19 4.97 o -8 6 2 55.27 43.64 4.68 o -7 6 2 40.03 40.68 4.43 o -6 6 2 219.82 217.08 8.58 o -5 6 2 72.56 69.63 4.58 o -4 6 2 682.48 635.71 19.73 o -3 6 2 31.90 33.75 3.15 o -2 6 2 936.87 964.67 23.58 o -1 6 2 13.47 9.50 2.59 o 0 6 2 102.17 102.16 3.74 o 1 6 2 6.69 11.15 2.46 o 2 6 2 136.91 127.59 8.87 o 3 6 2 27.11 25.71 5.43 o 4 6 2 1026.31 997.00 39.60 o 5 6 2 152.10 144.96 15.46 o 6 6 2 309.31 299.29 15.03 o 7 6 2 29.78 38.95 7.08 o 8 6 2 27.62 33.39 7.43 o -8 7 2 94.68 90.85 6.33 o -7 7 2 74.91 72.28 9.77 o -6 7 2 83.74 80.09 5.52 o -5 7 2 25.21 13.95 3.99 o -4 7 2 5.30 4.06 3.84 o -3 7 2 22.86 24.04 4.05 o -2 7 2 164.66 189.66 7.66 o -1 7 2 321.62 356.54 11.92 o 0 7 2 235.98 277.09 10.51 o 1 7 2 211.01 241.23 8.90 o 2 7 2 206.12 218.50 9.35 o 3 7 2 84.97 85.66 5.94 o 4 7 2 69.45 70.82 9.42 o 5 7 2 14.00 8.36 4.93 o 6 7 2 4.03 7.02 6.35 o -5 8 2 119.65 116.48 6.67 o -4 8 2 2.55 1.21 5.54 o -3 8 2 212.78 205.85 8.93 o -2 8 2 9.00 11.79 4.62 o -1 8 2 171.55 193.97 9.73 o 0 8 2 5.67 2.54 7.17 o 1 8 2 0.66 6.85 7.62 o 2 8 2 2.14 0.08 6.96 o 3 8 2 167.11 158.58 8.54 o 4 8 2 3.14 3.52 5.24 o -13 0 3 104.68 84.62 10.71 o -11 0 3 354.54 331.89 13.92 o -9 0 3 914.27 933.40 45.88 o -7 0 3 320.40 322.61 6.77 o -5 0 3 140.45 119.72 2.84 o -3 0 3 14552.47 14000.18 345.81 o -1 0 3 15666.54 17305.13 571.77 o 1 0 3 62.23 65.06 3.17 o 3 0 3 31.01 31.39 2.44 o 5 0 3 1032.97 1085.90 33.54 o 7 0 3 1106.26 1161.84 56.78 o 9 0 3 444.73 427.78 24.14 o -13 1 3 97.15 104.84 8.50 o -12 1 3 47.80 50.53 6.46 o -11 1 3 10.84 5.30 4.94 o -10 1 3 91.49 80.15 4.69 o -9 1 3 820.49 823.63 21.24 o -8 1 3 1985.23 2007.25 40.49 o -7 1 3 1054.48 1042.69 18.99 o -6 1 3 1584.60 1499.08 21.46 o -5 1 3 776.77 732.78 10.95 o -4 1 3 2111.11 2007.67 30.54 o -3 1 3 394.59 359.59 6.36 o -2 1 3 1249.50 1265.77 20.88 o -1 1 3 195.40 180.99 3.32 o 0 1 3 2351.97 2466.02 40.39 o 1 1 3 2283.77 2459.77 50.30 o 2 1 3 5974.08 6338.09 117.80 o 3 1 3 2567.56 2758.33 51.65 o 4 1 3 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