#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228432.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2228432_Fobs loop_ _publ_author_name 'Salehi, Mehdi' 'Dutkiewicz, Grzegorz' 'Kubicki, Maciej' _publ_section_title ; {2,2'-[1,1'-(Ethane-1,2-diyldinitrilo)diethylidyne]diphenolato}bis(pyrrolidine)cobalt(III) perchlorate p-xylene hemisolvate ; _journal_coeditor_code JH2227 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1590 _journal_page_last m1591 _journal_volume 66 _journal_year 2010 _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 92.870 _cell_angle_gamma 90.000 _cell_length_a 13.1180 _cell_length_b 16.5510 _cell_length_c 13.7840 _exptl_crystal_F_000 1364.00 _reflns_d_resolution_high 0.7312 _[local]_cod_data_source_file jh2227Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' kp13lt in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 327.36 _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 12072.32 14203.85 2173.35 o 4 0 0 176.34 181.28 18.55 o 6 0 0 76.20 37.30 43.14 o 8 0 0 1747.89 1545.61 59.25 o 10 0 0 203.47 193.52 11.48 o 12 0 0 337.73 257.22 107.06 o 14 0 0 3204.05 3256.20 159.09 o 16 0 0 35.03 24.47 126.01 o 2 1 0 30065.02 31215.23 143.96 o 3 1 0 1934.60 2164.62 52.59 o 4 1 0 4104.94 3864.48 88.41 o 5 1 0 11.66 10.60 15.32 o 6 1 0 7.66 14.00 15.57 o 7 1 0 1849.97 1820.46 23.91 o 8 1 0 277.06 268.41 15.66 o 9 1 0 975.32 897.16 32.35 o 10 1 0 291.65 231.98 26.21 o 11 1 0 247.59 261.34 73.38 o 12 1 0 1466.90 1459.04 84.66 o 13 1 0 327.14 281.23 76.17 o 14 1 0 1026.91 980.41 93.51 o 15 1 0 148.28 221.72 84.03 o 16 1 0 42.16 87.65 85.28 o 1 2 0 1.59 51.33 26.93 o 2 2 0 40.14 66.82 9.77 o 3 2 0 14541.05 15378.17 168.95 o 4 2 0 15.65 27.01 19.05 o 5 2 0 8.10 21.14 15.11 o 6 2 0 619.44 700.44 20.51 o 7 2 0 131.94 130.68 17.25 o 8 2 0 3148.05 2965.32 42.18 o 9 2 0 8.75 9.66 17.61 o 10 2 0 2470.01 2389.93 49.35 o 11 2 0 2220.97 2096.83 107.91 o 12 2 0 978.18 979.46 82.87 o 13 2 0 52.80 82.83 72.53 o 14 2 0 2167.05 2167.20 107.43 o 15 2 0 0.89 7.45 80.39 o 16 2 0 75.31 192.20 87.03 o 1 3 0 472.75 535.54 15.73 o 2 3 0 18892.34 20242.93 376.33 o 3 3 0 726.04 598.98 15.57 o 4 3 0 6781.95 7338.12 62.46 o 5 3 0 2599.82 2543.71 24.15 o 6 3 0 1574.85 1527.11 18.71 o 7 3 0 1716.01 1765.68 32.60 o 8 3 0 1806.25 1834.23 29.53 o 9 3 0 2374.87 2256.21 66.06 o 10 3 0 14.58 17.84 21.02 o 11 3 0 58.23 15.83 75.70 o 12 3 0 120.80 97.25 69.23 o 13 3 0 202.26 187.79 70.49 o 14 3 0 230.24 263.69 82.53 o 15 3 0 741.12 775.04 92.33 o 16 3 0 331.40 328.82 93.55 o 0 4 0 24745.83 26058.93 222.92 o 1 4 0 2427.66 2710.61 43.07 o 2 4 0 27165.39 28557.55 427.97 o 3 4 0 1478.26 1477.32 19.31 o 4 4 0 5575.45 5992.44 42.89 o 5 4 0 14967.82 15658.38 217.58 o 6 4 0 6663.79 7240.97 40.48 o 7 4 0 967.88 923.13 24.53 o 8 4 0 679.87 626.39 26.29 o 9 4 0 1072.66 989.61 38.11 o 10 4 0 112.59 117.30 75.02 o 11 4 0 1930.58 1823.28 85.57 o 12 4 0 94.93 145.37 81.15 o 13 4 0 911.49 893.62 85.71 o 14 4 0 1217.47 1122.13 93.37 o 15 4 0 40.89 62.30 79.93 o 16 4 0 348.56 372.19 92.98 o 1 5 0 102.66 75.57 21.42 o 2 5 0 5345.63 5558.30 79.27 o 3 5 0 132.94 133.06 16.89 o 4 5 0 1309.34 1344.75 28.59 o 5 5 0 6546.13 6808.40 142.56 o 6 5 0 745.03 894.16 20.45 o 7 5 0 2503.68 2542.10 31.44 o 8 5 0 422.19 423.05 31.96 o 9 5 0 5157.29 4983.31 76.85 o 10 5 0 603.07 552.46 76.04 o 11 5 0 62.32 34.13 69.35 o 12 5 0 75.56 57.83 71.42 o 13 5 0 1438.50 1386.20 92.57 o 14 5 0 56.78 114.81 80.38 o 15 5 0 1460.77 1360.87 215.13 o 16 5 0 1.87 -41.38 108.19 o 0 6 0 182.26 180.57 30.52 o 1 6 0 54.46 59.05 19.07 o 2 6 0 6230.92 6441.04 114.99 o 3 6 0 1904.42 2028.39 33.73 o 4 6 0 11550.70 14299.79 478.27 o 5 6 0 4712.39 4710.01 125.12 o 6 6 0 143.19 94.44 22.50 o 7 6 0 3352.44 3524.63 105.40 o 8 6 0 105.33 108.68 23.97 o 9 6 0 323.84 349.30 34.75 o 10 6 0 1622.60 1502.53 84.13 o 11 6 0 1772.97 1749.46 89.77 o 12 6 0 243.49 263.07 80.79 o 13 6 0 151.02 156.61 80.26 o 14 6 0 223.07 192.26 83.73 o 15 6 0 45.15 101.94 75.43 o 16 6 0 194.25 317.37 122.97 o 1 7 0 1709.22 1800.13 49.26 o 2 7 0 16.71 61.22 24.62 o 3 7 0 9.61 42.13 24.07 o 4 7 0 1264.90 1300.23 32.27 o 5 7 0 495.96 523.77 42.06 o 6 7 0 6210.53 5955.23 292.03 o 7 7 0 36.67 45.89 29.36 o 8 7 0 687.75 711.02 39.15 o 9 7 0 1664.72 1543.98 82.67 o 10 7 0 738.21 893.41 73.42 o 11 7 0 567.81 506.50 79.62 o 12 7 0 2.33 -1.90 73.45 o 13 7 0 854.08 911.35 122.73 o 14 7 0 96.56 -21.83 86.87 o 15 7 0 754.78 478.85 129.23 o 0 8 0 196.53 168.26 36.01 o 1 8 0 1716.74 1783.07 40.43 o 2 8 0 9492.35 9894.27 70.92 o 3 8 0 1711.10 1666.82 43.61 o 4 8 0 493.37 494.82 42.20 o 5 8 0 2104.80 2025.90 114.75 o 6 8 0 656.01 570.97 37.21 o 7 8 0 32.65 22.99 34.16 o 8 8 0 1664.07 1770.35 49.88 o 9 8 0 19.34 35.84 71.52 o 10 8 0 513.31 554.68 77.51 o 11 8 0 1358.42 1532.43 84.40 o 12 8 0 2273.34 2165.21 164.37 o 13 8 0 675.00 538.99 135.45 o 14 8 0 570.11 592.59 123.02 o 15 8 0 55.58 42.32 139.05 o 1 9 0 2289.32 2370.84 35.89 o 2 9 0 1381.20 1251.44 72.07 o 3 9 0 2366.36 2620.70 49.19 o 4 9 0 4909.91 4723.83 255.98 o 5 9 0 1.92 14.47 38.79 o 6 9 0 832.65 821.83 56.25 o 7 9 0 88.04 65.72 52.05 o 8 9 0 3.92 27.49 53.66 o 9 9 0 1105.88 1290.11 92.15 o 10 9 0 275.71 302.74 73.25 o 11 9 0 1403.18 1198.31 83.47 o 12 9 0 179.21 194.34 124.73 o 13 9 0 103.20 136.29 109.66 o 14 9 0 270.40 249.91 137.75 o 0 10 0 1859.31 1804.57 55.36 o 1 10 0 3418.76 3897.01 44.98 o 2 10 0 3100.44 2897.10 61.32 o 3 10 0 58.11 85.80 39.04 o 4 10 0 1970.48 1992.33 65.55 o 5 10 0 159.33 147.33 41.63 o 6 10 0 3153.27 3182.38 108.64 o 7 10 0 86.05 103.52 45.73 o 8 10 0 25.12 -27.88 55.27 o 9 10 0 1158.89 1049.20 70.58 o 10 10 0 963.33 1080.40 86.39 o 11 10 0 371.22 302.97 119.82 o 12 10 0 1026.91 1088.89 135.29 o 13 10 0 156.68 163.69 112.29 o 14 10 0 894.77 865.62 148.09 o 1 11 0 1575.72 1525.41 43.12 o 2 11 0 1081.95 935.43 35.57 o 3 11 0 1116.08 1112.98 38.34 o 4 11 0 5314.34 5469.82 70.88 o 5 11 0 1269.36 1223.89 51.32 o 6 11 0 60.24 64.40 44.35 o 7 11 0 75.12 70.84 44.37 o 8 11 0 182.93 156.24 47.56 o 9 11 0 448.39 404.23 49.85 o 10 11 0 2625.90 3015.62 108.14 o 11 11 0 15.87 -58.16 122.23 o 12 11 0 1068.45 950.63 135.85 o 13 11 0 13.69 75.42 116.83 o 14 11 0 104.11 195.31 125.65 o 0 12 0 544.04 507.62 123.75 o 1 12 0 3302.92 3343.38 56.06 o 2 12 0 3998.61 4004.59 80.50 o 3 12 0 1041.10 1099.57 54.66 o 4 12 0 14.56 31.99 44.28 o 5 12 0 183.27 177.83 46.82 o 6 12 0 98.99 146.29 47.77 o 7 12 0 61.61 106.24 45.50 o 8 12 0 1325.46 1176.60 56.28 o 9 12 0 2731.31 2498.96 79.15 o 10 12 0 1319.39 1459.76 101.32 o 11 12 0 24.67 86.50 77.84 o 12 12 0 1.35 -3.75 84.05 o 13 12 0 54.74 57.29 84.20 o 14 12 0 60.25 162.28 116.37 o 1 13 0 3161.49 3337.28 172.64 o 2 13 0 1182.34 1132.03 52.15 o 3 13 0 753.00 735.18 51.64 o 4 13 0 1021.85 1092.03 52.39 o 5 13 0 1401.43 1405.55 56.52 o 6 13 0 260.81 232.77 47.48 o 7 13 0 1319.65 1371.89 58.26 o 8 13 0 124.69 83.63 47.46 o 9 13 0 69.50 52.25 49.29 o 10 13 0 1580.93 1451.24 103.41 o 11 13 0 0.13 11.90 80.89 o 12 13 0 411.25 446.77 88.81 o 13 13 0 45.80 60.71 88.51 o 14 13 0 283.53 97.14 116.75 o 0 14 0 256.89 226.40 70.04 o 1 14 0 3417.64 3522.98 84.76 o 2 14 0 1513.64 1387.24 78.52 o 3 14 0 478.32 433.12 49.74 o 4 14 0 265.62 310.03 45.31 o 5 14 0 1514.19 1527.50 57.94 o 6 14 0 271.28 296.84 49.67 o 7 14 0 727.27 747.69 55.33 o 8 14 0 1.34 -3.87 46.57 o 9 14 0 1836.73 1862.55 85.62 o 10 14 0 70.46 126.12 57.02 o 11 14 0 347.34 327.55 81.52 o 12 14 0 28.06 -1.98 82.98 o 13 14 0 520.66 466.39 128.26 o 14 14 0 404.19 431.01 126.53 o 1 15 0 5194.78 5742.89 127.00 o 2 15 0 65.16 89.26 66.12 o 3 15 0 126.60 90.23 44.81 o 4 15 0 5.33 40.90 45.12 o 5 15 0 299.56 270.02 48.51 o 6 15 0 9.15 19.37 48.60 o 7 15 0 5820.46 5838.10 112.72 o 8 15 0 40.53 11.36 47.33 o 9 15 0 192.82 179.27 53.75 o 10 15 0 24.87 49.54 58.11 o 11 15 0 635.57 635.53 138.46 o 12 15 0 0.03 23.57 123.79 o 0 16 0 899.01 873.38 79.71 o 1 16 0 1908.50 1844.87 63.45 o 2 16 0 104.16 135.96 56.10 o 3 16 0 594.65 576.42 73.46 o 4 16 0 144.09 127.17 67.51 o 5 16 0 2088.65 1978.29 90.99 o 6 16 0 76.31 69.25 69.25 o 7 16 0 40.41 22.24 68.77 o 8 16 0 577.01 507.77 70.28 o 9 16 0 1372.72 1364.15 219.24 o 10 16 0 29.75 -28.56 80.79 o 11 16 0 5.80 -3.44 75.89 o 1 17 0 494.02 485.22 56.35 o 2 17 0 290.69 185.72 59.13 o 3 17 0 72.55 70.51 56.07 o 4 17 0 127.87 88.39 69.81 o 5 17 0 30.31 -3.82 71.16 o 6 17 0 251.87 317.22 74.35 o 7 17 0 1381.87 1374.02 212.24 o 8 17 0 1.81 -23.66 59.45 o 9 17 0 83.71 106.80 78.23 o 10 17 0 276.10 239.24 83.63 o 11 17 0 100.32 134.91 77.42 o 0 18 0 1718.22 1737.39 97.07 o 1 18 0 1461.02 1388.66 64.52 o 2 18 0 774.85 719.59 59.79 o 3 18 0 729.24 673.93 65.30 o 4 18 0 159.07 91.83 58.83 o 5 18 0 580.67 616.98 77.16 o 6 18 0 71.69 48.44 73.34 o 7 18 0 189.10 169.18 72.84 o 8 18 0 652.62 665.29 90.89 o 9 18 0 63.30 176.62 178.46 o 10 18 0 4.24 44.33 78.99 o 1 19 0 16.55 -10.47 57.11 o 2 19 0 1025.85 1025.88 63.96 o 3 19 0 893.18 769.83 69.75 o 4 19 0 1055.26 964.87 79.22 o 5 19 0 44.18 56.14 60.37 o 6 19 0 456.29 604.72 84.39 o 7 19 0 1138.35 1035.56 90.86 o 8 19 0 138.79 155.46 84.86 o 9 19 0 0.29 -46.67 84.22 o 0 20 0 300.68 315.13 83.46 o 1 20 0 244.48 222.99 60.32 o 2 20 0 643.93 523.66 63.56 o 3 20 0 31.56 49.38 57.62 o 4 20 0 60.98 65.42 65.76 o 5 20 0 0.09 20.64 77.34 o 6 20 0 205.60 160.99 80.71 o 7 20 0 70.89 50.26 109.98 o 1 21 0 1.17 95.29 71.88 o 2 21 0 22.87 29.02 85.04 o 3 21 0 321.83 274.96 82.93 o 4 21 0 574.45 575.30 85.96 o 5 21 0 84.89 98.34 110.94 o 6 21 0 143.78 71.11 109.01 o -15 0 1 89.29 70.21 118.46 o -13 0 1 109.68 127.14 110.86 o -11 0 1 6425.88 6533.98 64.30 o -9 0 1 459.88 447.05 30.21 o -7 0 1 596.50 549.10 33.22 o -5 0 1 145.94 107.75 25.18 o -3 0 1 5392.08 5821.85 48.63 o 3 0 1 164.08 143.85 41.71 o 5 0 1 3611.66 3899.14 79.50 o 7 0 1 627.26 549.45 16.38 o 9 0 1 687.81 798.95 93.16 o 11 0 1 5930.88 5938.63 176.30 o 13 0 1 255.09 213.67 114.63 o 15 0 1 335.65 281.26 124.01 o -16 1 1 331.79 282.23 85.26 o -15 1 1 389.00 378.64 74.46 o -14 1 1 229.72 164.67 74.05 o -13 1 1 21.68 17.32 70.06 o -12 1 1 832.22 764.82 79.07 o -11 1 1 1924.31 1765.94 52.83 o -10 1 1 53.96 48.26 11.87 o -9 1 1 11122.53 10792.99 59.54 o -8 1 1 779.18 837.33 23.41 o -7 1 1 2933.19 3132.47 39.40 o -6 1 1 263.71 324.16 19.78 o -5 1 1 4963.19 4782.92 50.49 o -4 1 1 1455.47 1556.79 33.80 o -3 1 1 193.47 226.24 16.10 o -2 1 1 3823.31 3775.06 56.67 o 2 1 1 309.46 266.26 12.82 o 3 1 1 43475.37 44865.30 412.05 o 4 1 1 4585.19 4829.96 43.50 o 5 1 1 4337.91 4267.84 52.96 o 6 1 1 1133.20 1121.93 38.89 o 7 1 1 1604.17 1619.19 30.41 o 8 1 1 1242.92 1406.22 29.70 o 9 1 1 3147.53 3110.53 66.45 o 10 1 1 213.02 224.02 20.44 o 11 1 1 39.06 55.95 77.13 o 12 1 1 7.34 27.14 70.50 o 13 1 1 3239.67 3091.58 104.81 o 14 1 1 62.66 105.59 86.38 o 15 1 1 471.86 450.74 89.48 o 16 1 1 11.82 46.70 77.58 o -16 2 1 68.23 87.26 74.10 o -15 2 1 707.95 676.99 87.03 o -14 2 1 698.83 713.63 84.85 o -13 2 1 643.24 485.23 84.82 o -12 2 1 0.05 -3.81 69.67 o -11 2 1 5444.37 5044.52 114.50 o -10 2 1 586.08 478.99 40.61 o -9 2 1 273.76 241.47 17.32 o -8 2 1 9.87 22.10 16.46 o -7 2 1 1523.43 1471.05 25.57 o -6 2 1 1744.01 1706.15 36.11 o -5 2 1 476.21 488.01 16.99 o -4 2 1 50.54 69.49 13.85 o -3 2 1 13770.52 13186.28 136.29 o -2 2 1 16281.24 16639.96 120.71 o -1 2 1 768.82 780.69 27.43 o 1 2 1 1153.74 1329.72 20.49 o 2 2 1 323.59 403.33 12.72 o 3 2 1 31795.74 33222.01 241.48 o 4 2 1 968.26 971.28 21.87 o 5 2 1 1815.45 1727.51 25.13 o 6 2 1 3246.61 3201.67 99.77 o 7 2 1 2104.59 2018.93 59.54 o 8 2 1 496.16 511.74 28.96 o 9 2 1 27.23 41.66 26.31 o 10 2 1 791.94 760.01 35.39 o 11 2 1 3916.68 3970.10 268.16 o 12 2 1 28.74 -33.87 75.66 o 13 2 1 80.79 65.24 79.25 o 14 2 1 618.40 647.11 84.22 o 15 2 1 359.47 306.00 117.89 o 16 2 1 216.91 211.33 87.76 o -16 3 1 810.51 865.16 92.99 o -15 3 1 142.70 138.48 75.74 o -14 3 1 8.99 61.79 77.93 o -13 3 1 142.35 102.57 77.58 o -12 3 1 2785.18 2799.72 101.81 o -11 3 1 1291.69 1216.28 81.88 o -10 3 1 39.19 45.58 24.29 o -9 3 1 4438.48 4454.88 62.84 o -8 3 1 0.51 -3.14 16.00 o -7 3 1 35.02 36.64 17.21 o -6 3 1 82.33 48.47 16.78 o -5 3 1 56.10 11.43 13.41 o -4 3 1 3763.34 3620.11 25.83 o -3 3 1 573.05 589.03 16.95 o -2 3 1 5694.36 5716.71 28.04 o -1 3 1 1255.80 1363.90 34.96 o 0 3 1 3302.23 3442.98 32.22 o 1 3 1 65.32 128.21 18.73 o 2 3 1 107164.94 139936.97 12644.07 o 3 3 1 28395.01 29730.88 212.15 o 4 3 1 11511.55 12440.04 176.02 o 5 3 1 6374.81 6300.06 50.84 o 6 3 1 1942.93 2107.27 29.42 o 7 3 1 1591.15 1567.61 27.42 o 8 3 1 34.97 22.60 15.36 o 9 3 1 132.99 112.59 28.91 o 10 3 1 544.46 513.03 38.42 o 11 3 1 59.05 14.65 71.90 o 12 3 1 2665.27 2525.63 95.90 o 13 3 1 902.26 930.10 87.93 o 14 3 1 125.84 147.03 80.77 o 15 3 1 85.43 122.17 72.41 o 16 3 1 532.56 544.66 85.78 o -16 4 1 482.39 535.42 95.68 o -15 4 1 95.29 111.69 70.76 o -14 4 1 1901.32 1793.34 101.45 o -13 4 1 5.37 52.76 70.05 o -12 4 1 31.44 -13.91 73.40 o -11 4 1 1682.63 1656.33 86.50 o -10 4 1 780.42 791.33 80.10 o -9 4 1 3.68 14.66 15.47 o -8 4 1 1245.41 1144.49 25.20 o -7 4 1 189.47 186.46 20.11 o -6 4 1 4269.94 4208.41 105.46 o -5 4 1 646.77 708.03 17.92 o -4 4 1 6328.59 6289.24 49.52 o -3 4 1 162.94 245.70 16.19 o -2 4 1 1074.19 1115.03 20.43 o -1 4 1 4216.47 4379.20 130.30 o 0 4 1 193.02 174.31 23.20 o 1 4 1 2044.14 2129.96 36.58 o 2 4 1 1494.66 1740.92 36.18 o 3 4 1 2328.12 2370.15 27.89 o 4 4 1 7529.80 7798.40 68.09 o 5 4 1 6739.63 7220.18 123.97 o 6 4 1 11074.14 11095.69 130.93 o 7 4 1 328.34 343.51 24.94 o 8 4 1 1563.01 1461.46 28.10 o 9 4 1 423.48 389.96 21.36 o 10 4 1 34.67 32.56 73.87 o 11 4 1 257.66 215.59 74.07 o 12 4 1 120.81 147.00 71.48 o 13 4 1 638.78 634.29 82.13 o 14 4 1 999.84 1079.53 93.51 o 15 4 1 98.05 81.62 80.37 o 16 4 1 49.49 14.02 128.17 o -16 5 1 301.52 190.03 112.01 o -15 5 1 46.25 5.55 74.14 o -14 5 1 178.59 195.19 77.65 o -13 5 1 24.15 60.21 72.43 o -12 5 1 3882.76 3869.49 114.51 o -11 5 1 664.66 636.56 78.32 o -10 5 1 1080.08 1025.42 110.72 o -9 5 1 586.61 548.57 22.80 o -8 5 1 408.76 463.82 24.20 o -7 5 1 395.08 398.27 20.03 o -6 5 1 3067.03 3123.79 56.78 o -5 5 1 2801.68 3092.67 57.93 o -4 5 1 2369.37 2177.55 27.45 o -3 5 1 3498.70 4030.98 101.65 o -2 5 1 4424.45 4433.81 46.86 o -1 5 1 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