#------------------------------------------------------------------------------ #$Date: 2013-03-10 17:00:37 +0200 (Sun, 10 Mar 2013) $ #$Revision: 75609 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/71/2237181.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_2237181_Fobs loop_ _publ_author_name 'Ahmad, Saeed' 'Hussain, Sajjad' 'Sharif, Shahzad' 'Khan, Islam Ullah' 'Tahir, Muhammad Nawaz' _publ_section_title ; Anilinium-3-carboxylate 3-carboxyanilinium nitrate ; _journal_coeditor_code KJ2215 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o29 _journal_volume 69 _journal_year 2013 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 107.660 _cell_angle_gamma 90.000 _cell_length_a 16.0451 _cell_length_b 4.7575 _cell_length_c 19.7143 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7499 _[local]_cod_data_source_file kj2215Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MONOC04 IN C2/C' _shelx_refln_list_code 4 _shelx_f_calc_maximum 215.41 _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+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 227.50 172.03 1.71 o 6 0 0 648.85 622.14 4.89 o 8 0 0 4695.53 4934.00 39.90 o 10 0 0 542.51 511.24 6.17 o 12 0 0 651.52 635.67 14.10 o 14 0 0 460.42 433.09 8.66 o 16 0 0 3.75 1.63 2.45 o 18 0 0 81.31 95.58 6.94 o 20 0 0 14.29 13.48 4.08 o 1 1 0 11.02 8.53 0.54 o 3 1 0 9196.83 9404.32 47.94 o 5 1 0 2107.13 2015.00 11.32 o 7 1 0 147.05 98.20 1.30 o 9 1 0 84.40 85.33 1.49 o 11 1 0 1126.48 1116.61 9.42 o 13 1 0 491.95 473.58 5.30 o 15 1 0 215.40 202.28 5.03 o 17 1 0 5.78 5.35 2.03 o 19 1 0 38.21 40.72 3.50 o 0 2 0 23973.28 24970.55 397.74 o 2 2 0 6011.09 6049.46 37.74 o 4 2 0 1302.20 1213.55 8.59 o 6 2 0 982.68 972.60 8.31 o 8 2 0 38.75 39.08 1.34 o 10 2 0 2221.30 2147.58 16.03 o 12 2 0 1962.92 1889.75 15.42 o 14 2 0 565.03 546.69 8.73 o 16 2 0 12.12 15.96 1.82 o 18 2 0 48.22 65.86 3.85 o 1 3 0 1146.45 1198.97 12.33 o 3 3 0 164.15 157.06 2.74 o 5 3 0 3303.45 3405.96 26.27 o 7 3 0 242.02 220.57 3.21 o 9 3 0 353.69 348.03 4.76 o 11 3 0 9.02 13.26 1.14 o 13 3 0 2.05 3.26 1.41 o 15 3 0 3.36 2.83 1.77 o 17 3 0 24.48 25.44 3.43 o 0 4 0 1323.68 1231.73 18.81 o 2 4 0 0.08 -0.45 0.87 o 4 4 0 961.49 934.76 8.87 o 6 4 0 212.06 191.69 3.53 o 8 4 0 60.71 68.43 2.36 o 10 4 0 0.02 -0.47 1.56 o 12 4 0 217.30 221.77 6.31 o 14 4 0 78.48 81.22 3.59 o 1 5 0 9.15 7.43 1.26 o 3 5 0 9.48 8.91 1.24 o 5 5 0 272.31 277.28 4.74 o 7 5 0 147.44 135.95 4.47 o 9 5 0 3.54 1.43 2.17 o 11 5 0 94.41 93.55 5.97 o 0 6 0 0.81 3.27 2.31 o 2 6 0 5.28 7.15 1.73 o 4 6 0 4.66 7.35 2.60 o 6 6 0 153.78 164.80 6.49 o -19 1 1 179.18 191.72 5.50 o -17 1 1 34.03 18.98 2.27 o -15 1 1 146.73 168.99 3.81 o -13 1 1 729.11 703.09 12.25 o -11 1 1 218.97 218.28 2.88 o -9 1 1 1331.57 1469.79 10.32 o -7 1 1 115.34 117.70 1.23 o -5 1 1 1251.80 1125.22 6.29 o -3 1 1 12571.62 12882.82 70.39 o -1 1 1 222.65 150.23 1.33 o 1 1 1 4338.35 4196.56 25.41 o 3 1 1 9209.13 10051.63 50.99 o 5 1 1 3134.04 3286.24 18.04 o 7 1 1 149.69 150.02 1.68 o 9 1 1 2626.99 2741.76 19.48 o 11 1 1 51.75 55.62 1.48 o 13 1 1 1095.60 1055.70 10.70 o 15 1 1 14.01 20.68 2.35 o 17 1 1 564.09 576.34 9.91 o 19 1 1 64.73 69.26 4.87 o -18 2 1 282.17 304.22 6.99 o -16 2 1 25.72 26.01 2.04 o -14 2 1 11.12 9.89 1.52 o -12 2 1 1.02 1.98 0.69 o -10 2 1 1466.01 1465.64 11.41 o -8 2 1 39.13 39.14 1.16 o -6 2 1 46.50 37.95 1.06 o -4 2 1 525.50 519.56 5.76 o -2 2 1 292.86 295.80 2.69 o 0 2 1 29.53 22.74 0.82 o 2 2 1 1913.26 2110.23 13.88 o 4 2 1 1.37 0.30 0.55 o 6 2 1 150.34 169.87 2.31 o 8 2 1 788.46 782.88 6.80 o 10 2 1 858.51 794.62 7.04 o 12 2 1 785.38 784.02 9.39 o 14 2 1 1.36 3.80 1.27 o 16 2 1 70.11 72.04 3.44 o 18 2 1 39.03 39.84 3.89 o -17 3 1 4.28 4.04 2.55 o -15 3 1 48.76 47.97 2.79 o -13 3 1 334.24 342.21 10.20 o -11 3 1 7.75 10.15 1.27 o -9 3 1 45.62 54.14 1.88 o -7 3 1 953.55 904.75 10.92 o -5 3 1 272.25 307.33 3.82 o -3 3 1 2210.51 2211.17 21.07 o -1 3 1 711.95 693.17 7.92 o 1 3 1 450.90 410.27 5.41 o 3 3 1 44.62 29.62 1.38 o 5 3 1 370.19 396.56 4.69 o 7 3 1 5.91 8.85 0.92 o 9 3 1 1316.79 1294.10 12.48 o 11 3 1 4.06 5.18 1.01 o 13 3 1 207.27 204.59 5.19 o 15 3 1 11.88 12.11 2.10 o 17 3 1 41.65 45.69 4.18 o -16 4 1 13.74 12.24 3.02 o -14 4 1 144.83 143.05 4.42 o -12 4 1 50.65 57.39 3.05 o -10 4 1 65.19 64.43 3.22 o -8 4 1 461.01 447.21 5.84 o -6 4 1 35.25 38.34 1.88 o -4 4 1 73.42 87.61 2.16 o -2 4 1 433.24 431.18 6.55 o 0 4 1 15.46 25.38 1.95 o 2 4 1 40.13 34.72 1.71 o 4 4 1 268.06 257.43 3.70 o 6 4 1 64.91 64.14 2.49 o 8 4 1 802.67 795.30 8.94 o 10 4 1 175.65 186.19 7.72 o 12 4 1 20.14 15.03 2.07 o 14 4 1 50.85 48.12 3.45 o -11 5 1 16.27 15.73 2.19 o -9 5 1 34.99 37.72 3.05 o -7 5 1 91.99 99.71 4.01 o -5 5 1 3.45 3.14 1.23 o -3 5 1 619.82 635.56 8.14 o -1 5 1 1.25 0.00 1.23 o 1 5 1 46.84 44.35 2.15 o 3 5 1 9.23 9.29 1.27 o 5 5 1 128.24 133.30 3.28 o 7 5 1 64.39 65.70 3.05 o 9 5 1 8.50 7.03 2.04 o 11 5 1 102.71 126.35 4.94 o -6 6 1 25.00 24.92 3.60 o -4 6 1 106.14 108.05 5.49 o -2 6 1 3.71 5.93 2.44 o 0 6 1 17.78 20.84 2.99 o 2 6 1 128.64 137.94 4.08 o 4 6 1 186.51 186.51 9.19 o 6 6 1 0.34 1.63 2.31 o -20 0 2 298.35 311.74 12.26 o -18 0 2 14.46 17.56 3.68 o -16 0 2 558.69 521.14 14.71 o -14 0 2 118.15 168.30 4.91 o -12 0 2 421.60 453.10 10.22 o -10 0 2 183.13 195.49 4.35 o -8 0 2 13630.24 15179.50 113.26 o -6 0 2 5104.18 5378.65 43.79 o -4 0 2 18175.95 17946.30 303.78 o 2 0 2 50.34 80.68 1.30 o 4 0 2 4140.12 4045.77 32.38 o 6 0 2 2608.32 2440.63 19.99 o 8 0 2 386.54 438.67 5.30 o 10 0 2 462.32 484.53 6.07 o 12 0 2 56.52 57.66 2.85 o 14 0 2 2434.75 2438.94 33.16 o 16 0 2 1124.12 1099.02 25.77 o 18 0 2 106.46 134.80 8.17 o -19 1 2 2.21 -0.73 1.72 o -17 1 2 21.17 25.77 2.33 o -15 1 2 60.77 58.55 2.45 o -13 1 2 175.47 159.79 3.01 o -11 1 2 10.11 9.89 0.74 o -9 1 2 760.24 814.36 4.80 o -7 1 2 0.25 1.29 0.22 o -5 1 2 58.68 70.02 0.83 o -3 1 2 1.03 -0.19 0.19 o -1 1 2 6693.22 6709.63 42.34 o 1 1 2 1.60 -0.45 0.45 o 3 1 2 601.81 661.78 3.78 o 5 1 2 1134.01 1210.93 7.18 o 7 1 2 1572.53 1592.41 11.80 o 9 1 2 35.56 39.77 1.17 o 11 1 2 620.74 610.19 5.91 o 13 1 2 595.39 564.62 5.73 o 15 1 2 25.61 23.43 2.33 o 17 1 2 6.14 7.16 1.92 o 19 1 2 47.42 48.04 4.90 o -18 2 2 7.06 10.02 2.12 o -16 2 2 18.00 27.86 2.56 o -14 2 2 197.84 213.86 4.03 o -12 2 2 27.86 28.78 1.39 o -10 2 2 350.05 321.26 3.90 o -8 2 2 2190.44 2209.25 15.03 o -6 2 2 3.40 5.44 0.71 o -4 2 2 1190.36 1054.13 7.53 o -2 2 2 1443.48 1413.10 9.52 o 0 2 2 102.63 127.33 1.97 o 2 2 2 9085.51 9990.02 74.77 o 4 2 2 2013.31 2237.86 17.38 o 6 2 2 442.29 455.33 4.75 o 8 2 2 22.95 19.88 1.18 o 10 2 2 3218.74 3188.65 24.68 o 12 2 2 649.51 657.00 6.19 o 14 2 2 602.14 622.50 11.86 o 16 2 2 244.07 275.20 6.37 o 18 2 2 18.08 18.30 3.18 o -17 3 2 77.75 77.28 3.29 o -15 3 2 82.17 74.10 2.80 o -13 3 2 110.20 104.60 3.66 o -11 3 2 2423.16 2403.67 26.34 o -9 3 2 20.24 19.57 1.83 o -7 3 2 207.81 209.18 3.17 o -5 3 2 206.34 213.61 4.11 o -3 3 2 602.29 667.77 10.27 o -1 3 2 181.54 186.88 3.31 o 1 3 2 919.02 963.29 9.30 o 3 3 2 108.26 123.59 2.19 o 5 3 2 26.09 18.97 1.16 o 7 3 2 214.87 205.77 4.06 o 9 3 2 699.14 653.94 7.44 o 11 3 2 412.17 418.67 5.22 o 13 3 2 149.43 144.95 4.39 o 15 3 2 128.88 148.41 5.92 o 17 3 2 3.96 3.27 2.44 o -16 4 2 0.95 -0.02 1.96 o -14 4 2 595.41 593.97 9.32 o -12 4 2 18.76 21.43 2.16 o -10 4 2 30.62 34.47 2.64 o -8 4 2 1662.43 1586.41 14.95 o -6 4 2 306.99 312.40 4.55 o -4 4 2 140.38 117.35 2.43 o -2 4 2 688.98 650.84 8.17 o 0 4 2 1374.60 1379.64 14.58 o 2 4 2 666.79 643.79 7.31 o 4 4 2 91.57 86.63 2.19 o 6 4 2 1.43 3.23 1.16 o 8 4 2 415.55 416.61 5.80 o 10 4 2 598.70 627.80 12.68 o 12 4 2 489.64 510.55 8.26 o 14 4 2 641.89 729.31 12.39 o -11 5 2 0.04 0.02 1.68 o -9 5 2 35.10 36.99 3.07 o -7 5 2 117.84 109.38 4.45 o -5 5 2 244.29 231.13 4.78 o -3 5 2 561.20 551.57 7.98 o -1 5 2 49.28 58.14 2.64 o 1 5 2 85.01 83.11 3.62 o 3 5 2 147.38 155.82 3.29 o 5 5 2 157.12 165.10 3.87 o 7 5 2 13.83 17.83 1.88 o 9 5 2 1.71 2.04 1.89 o 11 5 2 152.58 165.18 5.58 o -6 6 2 20.92 21.44 3.47 o -4 6 2 0.16 2.64 3.68 o -2 6 2 671.72 716.31 21.66 o 0 6 2 0.10 -0.05 2.15 o 2 6 2 207.75 231.81 5.31 o 4 6 2 0.07 0.14 2.15 o -19 1 3 23.93 25.87 2.57 o -17 1 3 54.54 33.46 3.09 o -15 1 3 70.11 59.57 2.44 o -13 1 3 1329.09 1287.19 12.41 o -11 1 3 3762.82 3812.04 23.95 o -9 1 3 64.94 59.50 1.16 o -7 1 3 426.82 382.03 3.13 o -5 1 3 2246.54 2450.16 15.98 o -3 1 3 666.15 545.27 4.35 o -1 1 3 5509.73 6019.24 38.25 o 1 1 3 46401.92 48655.34 846.60 o 3 1 3 2709.13 2650.90 15.16 o 5 1 3 23.93 22.02 0.75 o 7 1 3 4179.30 4430.85 30.65 o 9 1 3 157.59 127.64 1.94 o 11 1 3 1753.60 1765.20 14.24 o 13 1 3 0.03 1.18 1.47 o 15 1 3 13.06 13.84 2.39 o 17 1 3 141.30 146.99 7.78 o 19 1 3 33.93 36.21 6.54 o -18 2 3 5.23 2.90 1.52 o -16 2 3 1.22 1.05 1.32 o -14 2 3 48.35 52.22 2.23 o -12 2 3 600.35 539.58 6.71 o -10 2 3 9.12 9.52 0.76 o -8 2 3 545.02 533.64 6.11 o -6 2 3 877.30 951.69 6.90 o -4 2 3 698.08 719.06 5.33 o -2 2 3 23.38 17.41 0.66 o 0 2 3 2406.15 2360.24 16.43 o 2 2 3 556.64 611.33 6.03 o 4 2 3 0.59 6.02 0.63 o 6 2 3 622.47 680.90 6.47 o 8 2 3 878.64 790.25 7.45 o 10 2 3 335.26 347.89 4.25 o 12 2 3 28.37 29.35 1.33 o 14 2 3 50.22 55.57 2.40 o 16 2 3 20.36 18.76 3.02 o 18 2 3 24.54 19.06 3.31 o -17 3 3 17.46 21.00 2.24 o -15 3 3 0.22 0.40 1.35 o -13 3 3 231.72 242.62 5.66 o -11 3 3 2528.25 2490.30 25.30 o -9 3 3 215.40 200.49 2.93 o -7 3 3 26.68 23.24 1.21 o -5 3 3 749.68 797.34 7.39 o -3 3 3 494.47 510.74 5.15 o -1 3 3 105.97 104.99 4.19 o 1 3 3 2307.81 2435.62 20.73 o 3 3 3 82.12 71.76 1.60 o 5 3 3 37.97 24.12 1.24 o 7 3 3 1077.61 1002.83 12.56 o 9 3 3 16.08 21.96 1.56 o 11 3 3 100.49 98.34 2.66 o 13 3 3 43.45 39.69 3.48 o 15 3 3 0.05 0.05 2.26 o 17 3 3 15.77 17.19 4.29 o -16 4 3 41.10 47.55 3.61 o -14 4 3 67.05 63.53 3.31 o -12 4 3 458.57 470.27 7.73 o -10 4 3 2.70 4.16 1.47 o -8 4 3 1018.29 1022.29 12.99 o -6 4 3 81.46 74.14 2.23 o -4 4 3 118.37 119.13 2.40 o -2 4 3 107.89 120.85 3.00 o 0 4 3 4.02 3.05 0.89 o 2 4 3 17.11 21.53 1.42 o 4 4 3 85.03 87.85 2.05 o 6 4 3 638.07 612.03 6.73 o 8 4 3 12.54 17.26 1.60 o 10 4 3 8.22 11.30 1.48 o 12 4 3 27.30 20.01 2.51 o 14 4 3 83.46 123.06 7.76 o -13 5 3 117.60 129.22 6.05 o -11 5 3 154.85 164.57 4.74 o -9 5 3 39.62 32.37 3.83 o -7 5 3 131.39 144.31 5.80 o -5 5 3 106.79 102.72 4.01 o -3 5 3 33.10 37.37 2.03 o -1 5 3 215.15 214.67 4.72 o 1 5 3 11.10 10.26 1.34 o 3 5 3 29.48 28.49 1.69 o 5 5 3 128.99 136.36 3.32 o 7 5 3 23.98 29.43 2.04 o 9 5 3 14.92 15.65 2.33 o 11 5 3 116.23 137.38 6.21 o -6 6 3 89.84 93.65 5.20 o -4 6 3 440.94 451.98 9.12 o -2 6 3 77.74 81.60 5.05 o 0 6 3 57.29 63.30 7.76 o 2 6 3 26.02 25.70 2.67 o 4 6 3 18.06 19.34 3.18 o -20 0 4 15.06 15.52 4.08 o -18 0 4 31.82 31.86 4.49 o -16 0 4 406.40 292.19 9.81 o -14 0 4 583.58 461.94 12.26 o -12 0 4 118.10 107.39 2.81 o -10 0 4 1819.12 1931.31 16.94 o -8 0 4 1620.15 1655.63 13.17 o -6 0 4 13560.14 13529.11 133.83 o -4 0 4 18727.11 17734.36 516.71 o -2 0 4 34838.85 26332.31 685.01 o 0 0 4 77.78 65.04 0.71 o 2 0 4 15155.11 15136.46 134.66 o 4 0 4 72.17 42.12 1.23 o 6 0 4 4621.08 4664.99 58.89 o 8 0 4 775.79 801.64 12.44 o 10 0 4 13.19 13.21 1.86 o 12 0 4 5117.16 5193.19 66.94 o 14 0 4 1604.05 1572.82 26.61 o 16 0 4 23.96 25.32 4.49 o 18 0 4 73.02 66.99 6.94 o -19 1 4 2.69 2.91 2.01 o -17 1 4 124.71 123.10 3.97 o -15 1 4 0.21 1.56 1.12 o -13 1 4 3.24 7.69 1.63 o -11 1 4 132.42 112.38 1.80 o -9 1 4 37.71 23.44 1.13 o -7 1 4 3233.67 3325.01 20.57 o -5 1 4 541.70 557.97 3.95 o -3 1 4 4899.87 4730.96 30.80 o -1 1 4 1681.93 1824.62 12.24 o 1 1 4 22150.79 23298.23 217.10 o 3 1 4 1141.92 1293.30 8.27 o 5 1 4 177.44 136.35 1.95 o 7 1 4 251.02 258.67 2.93 o 9 1 4 607.67 607.98 5.40 o 11 1 4 842.69 819.85 7.45 o 13 1 4 272.96 266.67 4.69 o 15 1 4 76.20 80.10 3.42 o 17 1 4 24.29 25.99 6.74 o -20 2 4 0.45 5.03 2.10 o -18 2 4 53.52 53.57 2.93 o -16 2 4 49.98 36.86 2.15 o -14 2 4 193.75 189.28 3.87 o -12 2 4 399.79 389.62 5.36 o -10 2 4 263.79 252.80 3.20 o -8 2 4 603.00 581.96 4.21 o -6 2 4 1507.44 1504.19 9.15 o -4 2 4 4909.05 5224.54 31.08 o -2 2 4 514.25 464.92 3.65 o 0 2 4 284.99 285.94 2.75 o 2 2 4 4724.79 5025.41 40.35 o 4 2 4 4351.99 4568.09 31.68 o 6 2 4 2793.78 2842.26 23.97 o 8 2 4 246.73 262.07 3.90 o 10 2 4 30.58 33.84 1.47 o 12 2 4 255.19 248.62 3.62 o 14 2 4 40.02 35.91 2.57 o 16 2 4 268.20 285.74 8.23 o 18 2 4 6.06 6.35 3.88 o -17 3 4 87.32 102.85 3.67 o -15 3 4 191.45 203.05 4.28 o -13 3 4 27.43 26.00 2.07 o -11 3 4 465.32 458.96 6.34 o -9 3 4 1789.97 1845.52 16.64 o -7 3 4 1501.05 1570.73 16.87 o -5 3 4 191.26 176.60 2.58 o -3 3 4 1518.65 1617.41 13.08 o -1 3 4 488.56 474.74 6.61 o 1 3 4 434.57 440.50 5.07 o 3 3 4 126.02 114.61 2.00 o 5 3 4 26.91 31.42 1.40 o 7 3 4 179.47 155.07 3.66 o 9 3 4 187.28 176.23 3.77 o 11 3 4 6.06 6.28 1.22 o 13 3 4 0.65 3.91 4.39 o 15 3 4 6.76 6.00 2.73 o -16 4 4 45.61 41.39 3.36 o -14 4 4 32.81 37.50 3.95 o -12 4 4 137.79 134.02 3.95 o -10 4 4 492.97 471.47 7.53 o -8 4 4 465.56 457.94 10.93 o -6 4 4 44.24 51.56 2.30 o -4 4 4 141.82 143.75 3.18 o -2 4 4 26.43 28.83 1.78 o 0 4 4 16.09 20.26 1.38 o 2 4 4 77.17 73.20 2.44 o 4 4 4 349.59 346.24 4.87 o 6 4 4 708.01 769.19 7.93 o 8 4 4 606.96 587.55 7.42 o 10 4 4 0.06 1.23 1.35 o 12 4 4 37.44 35.28 3.62 o 14 4 4 164.92 187.64 7.07 o -13 5 4 6.40 5.27 2.73 o -11 5 4 26.50 24.79 2.79 o -9 5 4 6.12 5.43 2.24 o -7 5 4 99.10 101.34 4.08 o -5 5 4 169.26 185.68 5.18 o -3 5 4 7.82 7.71 2.65 o -1 5 4 248.81 246.86 4.89 o 1 5 4 13.19 14.41 3.86 o 3 5 4 9.08 7.33 1.20 o 5 5 4 331.75 330.47 5.26 o 7 5 4 53.14 45.07 2.64 o 9 5 4 257.41 267.51 8.07 o 11 5 4 167.21 194.98 7.20 o -6 6 4 127.27 134.60 5.03 o -4 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