#------------------------------------------------------------------------------ #$Date: 2016-04-03 04:56:55 +0300 (Sun, 03 Apr 2016) $ #$Revision: 181205 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/22/84/2228450.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_2228450_Fobs loop_ _publ_author_name 'Wen, Yan-Qing' 'Tian, Chun-Yan' 'Gao, En-Qing' _publ_section_title ; Tetraaquadiazidocobalt(II) 3,3'-dicarboxylato-1,1'-ethylenedipyridinium ; _journal_coeditor_code KP2284 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1566 _journal_page_last m1567 _journal_volume 66 _journal_year 2010 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 95.463 _cell_angle_beta 90.586 _cell_angle_gamma 95.011 _cell_length_a 7.4309 _cell_length_b 7.7507 _cell_length_c 8.5582 _exptl_crystal_F_000 250.93 _reflns_d_resolution_high 0.8078 _cod_data_source_file kp2284Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 2 in P1 New: P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 90.47 _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' 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 64.21 76.06 1.17 o 2 0 0 2303.49 2312.30 25.78 o 3 0 0 363.12 335.72 3.45 o 4 0 0 1631.73 1780.47 25.54 o 5 0 0 178.33 179.43 2.52 o 6 0 0 66.05 61.50 0.90 o 7 0 0 109.82 100.26 1.40 o 8 0 0 34.33 32.72 0.63 o 9 0 0 68.65 65.29 1.06 o -9 1 0 25.95 27.10 0.61 o -8 1 0 133.26 130.54 1.80 o -7 1 0 445.92 427.46 5.21 o -6 1 0 56.70 60.16 0.90 o -5 1 0 8.67 10.66 0.23 o -4 1 0 1463.98 1484.51 14.86 o -3 1 0 1470.46 1502.90 15.40 o -2 1 0 4362.69 3921.92 107.12 o -1 1 0 753.09 800.97 12.08 o 0 1 0 738.85 709.78 11.97 o 1 1 0 3451.75 2919.80 68.31 o 2 1 0 497.57 502.20 6.87 o 3 1 0 542.56 580.51 6.10 o 4 1 0 0.75 3.03 0.28 o 5 1 0 30.86 32.61 0.52 o 6 1 0 7.80 11.19 0.30 o 7 1 0 201.65 183.97 2.36 o 8 1 0 77.66 73.26 1.11 o 9 1 0 1.80 2.58 0.26 o -9 2 0 1.60 1.70 0.36 o -8 2 0 96.54 95.90 1.41 o -7 2 0 44.43 44.87 1.06 o -6 2 0 833.97 835.29 9.92 o -5 2 0 8.25 10.26 0.51 o -4 2 0 468.01 487.29 4.48 o -3 2 0 211.15 183.52 1.73 o -2 2 0 40.27 32.43 0.46 o -1 2 0 1047.95 1095.32 15.53 o 0 2 0 1647.51 1562.45 35.75 o 1 2 0 88.13 84.11 1.09 o 2 2 0 265.82 317.15 3.72 o 3 2 0 250.16 248.73 2.30 o 4 2 0 529.27 520.92 4.77 o 5 2 0 58.11 55.94 1.57 o 6 2 0 134.94 117.07 1.55 o 7 2 0 6.43 3.63 0.23 o 8 2 0 139.42 122.22 3.36 o -8 3 0 103.17 104.14 1.52 o -7 3 0 105.26 103.51 1.47 o -6 3 0 23.09 22.30 0.46 o -5 3 0 141.74 140.94 1.40 o -4 3 0 268.24 281.34 2.95 o -3 3 0 606.29 608.51 7.27 o -2 3 0 112.11 96.32 1.26 o -1 3 0 103.94 102.34 1.12 o 0 3 0 449.02 433.02 4.52 o 1 3 0 589.53 609.98 7.50 o 2 3 0 1448.02 1466.36 15.34 o 3 3 0 533.75 526.10 4.80 o 4 3 0 387.86 393.83 3.63 o 5 3 0 7.85 8.98 0.54 o 6 3 0 274.41 270.06 6.60 o 7 3 0 123.30 117.66 3.20 o 8 3 0 16.11 16.66 0.89 o -8 4 0 26.50 28.33 0.62 o -7 4 0 163.60 167.01 2.23 o -6 4 0 132.15 134.93 1.81 o -5 4 0 70.06 70.02 0.77 o -4 4 0 237.20 225.89 2.15 o -3 4 0 150.54 162.86 2.10 o -2 4 0 129.50 122.71 1.57 o -1 4 0 152.76 137.30 1.38 o 0 4 0 3342.44 3203.93 49.01 o 1 4 0 32.29 56.16 0.80 o 2 4 0 573.55 615.02 7.54 o 3 4 0 83.73 85.73 1.17 o 4 4 0 1602.58 1573.42 19.22 o 5 4 0 21.98 22.27 0.89 o 6 4 0 0.57 0.70 0.32 o 7 4 0 21.88 23.32 1.04 o -8 5 0 89.15 91.03 1.40 o -7 5 0 82.96 86.62 1.30 o -6 5 0 16.74 20.19 0.49 o -5 5 0 2.43 3.22 0.22 o -4 5 0 140.89 131.72 1.48 o -3 5 0 72.81 68.73 0.99 o -2 5 0 4.64 4.00 0.13 o -1 5 0 19.65 22.15 0.33 o 0 5 0 325.67 332.28 4.16 o 1 5 0 432.16 431.97 5.36 o 2 5 0 71.00 66.77 0.96 o 3 5 0 56.47 55.13 0.83 o 4 5 0 5.42 5.33 0.52 o 5 5 0 70.46 74.67 2.16 o 6 5 0 6.66 6.70 0.58 o 7 5 0 0.33 0.54 0.37 o -7 6 0 1.98 2.82 0.23 o -6 6 0 70.56 67.35 1.04 o -5 6 0 52.03 43.49 1.39 o -4 6 0 31.25 32.35 0.44 o -3 6 0 26.38 26.87 0.43 o -2 6 0 183.25 186.38 2.51 o -1 6 0 22.26 26.79 0.51 o 0 6 0 176.04 174.09 2.29 o 1 6 0 99.84 87.96 1.25 o 2 6 0 19.01 20.25 0.43 o 3 6 0 90.94 86.38 1.24 o 4 6 0 198.01 190.90 2.52 o 5 6 0 1.17 1.42 0.38 o 6 6 0 13.70 11.05 0.74 o -6 7 0 2.46 3.69 0.24 o -5 7 0 13.20 14.37 0.40 o -4 7 0 91.06 96.81 1.42 o -3 7 0 91.31 90.07 1.33 o -2 7 0 39.62 39.59 0.70 o -1 7 0 126.17 127.11 1.76 o 0 7 0 452.24 444.06 5.58 o 1 7 0 28.59 29.40 0.57 o 2 7 0 309.73 297.01 3.81 o 3 7 0 49.98 46.86 0.80 o 4 7 0 93.69 85.03 1.27 o 5 7 0 78.72 80.16 2.41 o -5 8 0 34.70 38.77 0.76 o -4 8 0 121.44 124.79 1.81 o -3 8 0 80.80 82.06 1.28 o -2 8 0 108.56 105.99 1.56 o -1 8 0 45.36 42.46 0.77 o 0 8 0 178.52 173.38 2.36 o 1 8 0 109.05 98.86 1.49 o 2 8 0 4.39 6.54 0.31 o 3 8 0 105.75 96.30 1.44 o 4 8 0 207.50 213.41 2.87 o -3 9 0 45.36 46.51 0.89 o -2 9 0 1.64 1.63 0.31 o -1 9 0 19.47 20.78 0.53 o 0 9 0 36.15 38.24 0.76 o 1 9 0 36.31 35.13 0.72 o 2 9 0 37.85 34.64 0.72 o -2 -9 1 11.64 10.12 0.38 o -1 -9 1 67.68 68.71 1.14 o 0 -9 1 46.87 45.41 0.85 o 1 -9 1 15.58 15.60 0.45 o 2 -9 1 1.64 2.17 0.23 o 3 -9 1 13.19 13.76 0.44 o -4 -8 1 20.57 21.54 0.53 o -3 -8 1 39.25 36.09 0.70 o -2 -8 1 74.09 64.23 1.04 o -1 -8 1 32.31 31.89 0.63 o 0 -8 1 132.77 127.53 1.80 o 1 -8 1 16.02 15.84 0.43 o 2 -8 1 310.40 303.71 3.93 o 3 -8 1 57.60 55.30 0.93 o 4 -8 1 3.51 3.84 0.29 o 5 -8 1 20.70 22.50 0.68 o -5 -7 1 33.53 31.75 1.23 o -4 -7 1 104.55 103.74 1.50 o -3 -7 1 26.32 27.07 0.74 o -2 -7 1 62.38 64.30 1.00 o -1 -7 1 467.18 439.19 5.52 o 0 -7 1 157.57 157.12 2.12 o 1 -7 1 267.20 260.21 3.36 o 2 -7 1 190.89 190.95 2.53 o 3 -7 1 745.40 766.93 10.41 o 4 -7 1 10.05 11.47 0.35 o 5 -7 1 55.69 48.40 8.06 o 6 -7 1 1.16 0.57 0.18 o -6 -6 1 4.81 5.99 0.56 o -5 -6 1 0.45 0.29 0.19 o -4 -6 1 317.22 304.66 3.89 o -3 -6 1 180.65 165.35 2.20 o -2 -6 1 5.44 5.55 0.23 o -1 -6 1 149.14 156.72 2.08 o 0 -6 1 8.77 9.16 0.27 o 1 -6 1 282.40 289.05 3.66 o 2 -6 1 61.52 62.96 0.94 o 3 -6 1 32.39 30.98 0.80 o 4 -6 1 23.47 28.17 0.40 o 5 -6 1 60.53 64.10 0.83 o 6 -6 1 38.78 38.95 0.70 o 7 -6 1 38.42 38.36 0.73 o -7 -5 1 129.48 147.85 3.97 o -6 -5 1 0.52 0.92 0.36 o -5 -5 1 312.20 315.69 4.33 o -4 -5 1 184.33 179.86 2.35 o -3 -5 1 448.64 445.40 5.54 o -2 -5 1 5.50 5.88 0.21 o -1 -5 1 421.97 413.11 5.13 o 0 -5 1 119.16 113.25 1.52 o 1 -5 1 66.38 69.91 0.84 o 2 -5 1 149.90 142.14 1.38 o 3 -5 1 699.68 679.54 6.22 o 4 -5 1 598.41 599.61 5.52 o 5 -5 1 36.49 35.16 0.46 o 6 -5 1 118.78 115.73 1.60 o 7 -5 1 68.69 71.36 1.12 o 8 -5 1 31.33 31.13 0.78 o -7 -4 1 141.49 142.86 3.81 o -6 -4 1 0.94 2.18 0.38 o -5 -4 1 235.92 243.50 3.11 o -4 -4 1 539.80 555.57 6.84 o -3 -4 1 66.39 74.93 1.05 o -2 -4 1 101.14 97.23 1.08 o -1 -4 1 793.26 809.46 9.43 o 0 -4 1 1462.17 1448.00 21.22 o 1 -4 1 1258.43 1248.00 11.47 o 2 -4 1 2026.99 2024.51 18.63 o 3 -4 1 590.63 577.73 6.85 o 4 -4 1 495.74 514.80 4.75 o 5 -4 1 260.13 270.74 3.35 o 6 -4 1 230.21 232.27 2.94 o 7 -4 1 148.60 145.83 2.30 o 8 -4 1 0.42 0.47 0.19 o -8 -3 1 132.50 129.14 3.53 o -7 -3 1 186.60 185.74 4.74 o -6 -3 1 183.13 178.66 4.50 o -5 -3 1 101.97 99.25 1.00 o -4 -3 1 305.33 305.56 2.84 o -3 -3 1 241.00 240.03 2.24 o -2 -3 1 526.94 503.82 7.53 o -1 -3 1 1289.28 1308.16 15.32 o 0 -3 1 3470.14 3304.34 39.20 o 1 -3 1 1083.74 1103.75 11.12 o 2 -3 1 95.72 39.28 0.92 o 3 -3 1 4251.65 4173.18 53.40 o 4 -3 1 38.18 34.96 0.47 o 5 -3 1 125.72 135.87 1.77 o 6 -3 1 51.16 47.55 0.90 o 7 -3 1 404.01 399.48 4.92 o 8 -3 1 7.36 7.28 0.32 o -8 -2 1 99.31 98.69 2.80 o -7 -2 1 289.32 265.90 3.32 o -6 -2 1 2.48 2.11 0.15 o -5 -2 1 36.68 30.18 0.39 o -4 -2 1 590.48 672.74 6.14 o -3 -2 1 179.57 166.00 1.57 o -2 -2 1 39.36 56.17 0.72 o -1 -2 1 1181.51 1228.19 12.84 o 0 -2 1 1378.46 1389.66 15.01 o 1 -2 1 1655.20 1609.99 32.13 o 2 -2 1 3.40 3.33 0.10 o 3 -2 1 198.48 193.41 1.81 o 4 -2 1 161.86 160.04 1.53 o 5 -2 1 81.75 84.25 1.24 o 6 -2 1 124.00 114.02 1.54 o 7 -2 1 19.29 18.55 0.44 o 8 -2 1 26.20 24.85 0.55 o 9 -2 1 40.13 41.77 1.31 o -9 -1 1 35.29 35.38 0.81 o -8 -1 1 38.48 36.21 0.67 o -7 -1 1 59.42 64.40 0.97 o -6 -1 1 68.97 63.60 0.93 o -5 -1 1 91.86 92.89 1.27 o -4 -1 1 20.46 34.48 0.40 o -3 -1 1 2051.91 2126.99 19.53 o -2 -1 1 53.82 49.45 0.54 o -1 -1 1 2247.23 2233.66 60.98 o 0 -1 1 5.23 7.45 0.30 o 1 -1 1 1589.87 1552.31 23.10 o 2 -1 1 359.77 365.75 3.76 o 3 -1 1 993.52 989.65 10.20 o 4 -1 1 697.99 692.48 7.06 o 5 -1 1 82.23 86.47 1.17 o 6 -1 1 163.48 155.03 2.01 o 7 -1 1 243.36 235.58 2.99 o 8 -1 1 55.95 51.05 0.86 o 9 -1 1 2.34 1.53 0.37 o -9 0 1 25.73 23.97 0.56 o -8 0 1 119.71 113.91 1.80 o -7 0 1 184.58 187.62 2.43 o -6 0 1 28.67 28.48 0.52 o -5 0 1 373.44 393.31 3.97 o -4 0 1 1024.41 1023.57 9.46 o -3 0 1 409.74 399.88 3.67 o -2 0 1 203.46 199.54 2.08 o -1 0 1 1652.36 1484.14 29.84 o 0 0 1 1138.15 1077.06 64.51 o 1 0 1 335.86 358.13 6.91 o 2 0 1 159.55 187.09 2.25 o 3 0 1 3093.70 3089.23 36.63 o 4 0 1 157.81 136.24 1.46 o 5 0 1 371.95 371.74 4.49 o 6 0 1 203.76 190.22 2.41 o 7 0 1 55.79 56.06 0.88 o 8 0 1 1.92 1.66 0.19 o 9 0 1 14.25 12.10 0.68 o -9 1 1 91.06 96.75 1.46 o -8 1 1 61.32 57.32 0.95 o -7 1 1 248.40 239.81 3.04 o -6 1 1 138.10 132.92 1.76 o -5 1 1 226.90 233.34 2.21 o -4 1 1 293.75 278.05 2.60 o -3 1 1 17.25 13.46 0.19 o -2 1 1 189.20 203.47 1.89 o -1 1 1 153.05 149.59 1.83 o 0 1 1 77.08 66.55 1.45 o 1 1 1 28.16 37.13 0.49 o 2 1 1 1.88 2.38 0.25 o 3 1 1 913.96 971.69 11.06 o 4 1 1 715.80 781.03 7.95 o 5 1 1 0.68 4.19 0.24 o 6 1 1 1.32 0.81 0.12 o 7 1 1 231.71 207.20 2.63 o 8 1 1 10.26 8.40 0.33 o -9 2 1 11.01 10.84 0.65 o -8 2 1 81.09 81.06 1.24 o -7 2 1 267.93 271.00 3.42 o -6 2 1 45.04 43.55 0.72 o -5 2 1 39.17 36.34 0.44 o -4 2 1 0.70 2.10 0.17 o -3 2 1 395.06 413.84 3.81 o -2 2 1 3833.18 3768.66 48.10 o -1 2 1 11.44 12.32 0.20 o 0 2 1 383.55 380.42 4.08 o 1 2 1 44.83 61.46 0.75 o 2 2 1 45.47 41.46 0.48 o 3 2 1 436.03 449.32 4.11 o 4 2 1 239.46 236.29 2.20 o 5 2 1 63.27 66.07 0.91 o 6 2 1 55.93 53.39 0.81 o 7 2 1 13.19 14.17 0.43 o 8 2 1 39.77 33.66 1.31 o -8 3 1 7.32 8.34 0.34 o -7 3 1 112.54 111.48 1.57 o -6 3 1 55.70 61.18 1.84 o -5 3 1 0.66 0.60 0.08 o -4 3 1 3.45 4.58 0.14 o -3 3 1 56.20 76.13 0.78 o -2 3 1 557.57 556.10 23.41 o -1 3 1 216.84 231.94 2.54 o 0 3 1 405.45 427.48 4.46 o 1 3 1 1414.00 1390.73 18.57 o 2 3 1 323.89 301.11 3.15 o 3 3 1 797.68 837.72 7.66 o 4 3 1 473.49 474.60 4.35 o 5 3 1 131.95 133.91 3.45 o 6 3 1 32.12 31.38 1.15 o 7 3 1 195.38 182.42 4.70 o 8 3 1 25.05 23.25 1.08 o -8 4 1 33.24 34.12 0.81 o -7 4 1 50.73 54.28 0.91 o -6 4 1 58.89 57.78 0.91 o -5 4 1 56.12 59.04 0.77 o -4 4 1 783.38 800.98 8.18 o -3 4 1 208.80 206.02 2.63 o -2 4 1 30.70 25.39 0.64 o -1 4 1 666.83 681.51 6.44 o 0 4 1 1019.41 971.04 11.87 o 1 4 1 559.80 591.43 7.24 o 2 4 1 84.89 79.89 1.09 o 3 4 1 832.33 823.92 10.05 o 4 4 1 0.91 0.96 0.11 o 5 4 1 426.19 431.47 10.25 o 6 4 1 45.42 43.16 1.48 o 7 4 1 210.58 213.30 5.44 o -8 5 1 159.90 176.86 3.80 o -7 5 1 103.82 106.61 1.54 o -6 5 1 37.96 41.85 0.63 o -5 5 1 124.64 124.98 1.29 o -4 5 1 92.48 85.90 3.32 o -3 5 1 244.46 243.61 2.60 o -2 5 1 130.76 117.40 1.16 o -1 5 1 406.90 400.31 4.89 o 0 5 1 1.35 0.88 0.11 o 1 5 1 104.98 121.23 1.62 o 2 5 1 0.79 2.07 0.16 o 3 5 1 370.68 368.72 4.61 o 4 5 1 340.26 342.59 4.31 o 5 5 1 4.09 11.56 0.68 o 6 5 1 113.68 115.60 3.20 o 7 5 1 52.83 55.33 1.88 o -7 6 1 88.68 88.99 1.34 o -6 6 1 1.14 1.98 0.21 o -5 6 1 127.60 129.31 1.50 o -4 6 1 104.08 104.20 1.10 o -3 6 1 419.95 428.98 6.78 o -2 6 1 401.24 393.51 4.94 o -1 6 1 396.59 390.22 4.90 o 0 6 1 117.86 115.32 1.59 o 1 6 1 203.00 194.77 2.99 o 2 6 1 10.22 13.32 0.34 o 3 6 1 107.30 110.40 1.54 o 4 6 1 368.50 358.55 4.54 o 5 6 1 115.39 117.35 3.24 o 6 6 1 114.33 117.55 3.30 o -6 7 1 42.98 44.79 0.81 o -5 7 1 47.90 53.17 0.92 o -4 7 1 81.25 84.04 1.28 o -3 7 1 124.65 121.56 1.73 o -2 7 1 517.17 528.31 6.60 o -1 7 1 4.52 3.69 0.23 o 0 7 1 307.59 287.00 3.70 o 1 7 1 41.29 48.37 0.81 o 2 7 1 501.15 454.46 5.72 o 3 7 1 201.96 210.90 2.79 o 4 7 1 129.38 128.85 2.29 o 5 7 1 112.69 125.85 3.51 o -5 8 1 130.64 142.23 2.05 o -4 8 1 171.41 172.55 2.79 o -3 8 1 10.79 10.81 0.82 o -2 8 1 41.30 41.60 0.82 o -1 8 1 145.67 140.92 1.98 o 0 8 1 222.46 200.98 2.71 o 1 8 1 104.45 106.47 2.10 o 2 8 1 0.43 0.46 0.17 o 3 8 1 194.01 191.02 2.59 o 4 8 1 26.62 25.04 1.15 o -3 9 1 57.17 54.82 1.25 o -2 9 1 0.42 0.49 0.19 o -1 9 1 52.94 55.06 0.98 o 0 9 1 0.30 0.34 0.20 o 1 9 1 47.99 43.80 0.95 o -2 -9 2 1.88 1.34 0.25 o -1 -9 2 68.46 62.50 1.26 o 0 -9 2 29.45 28.01 0.86 o 1 -9 2 2.62 2.71 0.37 o 2 -9 2 27.89 27.80 0.74 o 3 -9 2 19.60 20.09 0.64 o -4 -8 2 21.30 19.55 0.61 o -3 -8 2 45.20 47.92 1.11 o -2 -8 2 164.88 153.75 2.52 o -1 -8 2 1.05 1.11 0.22 o 0 -8 2 245.90 227.40 3.55 o 1 -8 2 18.10 18.73 0.56 o 2 -8 2 233.51 231.14 3.05 o 3 -8 2 83.95 82.74 1.27 o 4 -8 2 160.81 167.81 3.49 o 5 -8 2 57.97 59.23 1.89 o -5 -7 2 85.30 90.01 1.61 o -4 -7 2 286.76 283.82 4.35 o -3 -7 2 26.76 26.79 0.55 o -2 -7 2 76.62 74.08 1.13 o -1 -7 2 205.60 203.63 2.69 o 0 -7 2 186.82 179.16 2.38 o 1 -7 2 89.50 91.04 1.56 o 2 -7 2 335.07 348.12 5.22 o 3 -7 2 148.12 157.95 2.13 o 4 -7 2 184.99 194.21 2.58 o 5 -7 2 20.54 22.04 0.96 o 6 -7 2 138.62 142.59 2.44 o -6 -6 2 136.85 142.96 3.78 o -5 -6 2 69.21 70.43 1.10 o -4 -6 2 55.24 53.59 1.03 o -3 -6 2 25.86 26.77 0.53 o -2 -6 2 47.37 45.47 0.75 o -1 -6 2 190.08 190.93 2.49 o 0 -6 2 101.87 101.60 1.41 o 1 -6 2 43.31 44.33 0.71 o 2 -6 2 176.90 179.81 2.78 o 3 -6 2 309.06 319.69 3.01 o 4 -6 2 67.61 32.07 1.39 o 5 -6 2 17.36 18.55 0.42 o 6 -6 2 25.82 26.14 0.55 o 7 -6 2 66.00 65.00 1.16 o -7 -5 2 48.43 53.08 1.77 o -6 -5 2 5.24 4.43 0.50 o -5 -5 2 14.93 16.35 0.41 o -4 -5 2 469.16 485.35 7.13 o -3 -5 2 21.73 21.99 0.44 o -2 -5 2 45.29 48.53 0.79 o -1 -5 2 23.32 17.38 0.36 o 0 -5 2 1237.11 1274.45 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