#------------------------------------------------------------------------------ #$Date: 2010-02-13 12:42:52 +0200 (Sat, 13 Feb 2010) $ #$Revision: 986 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2224600.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_2224600_Fobs loop_ _publ_author_name 'Chen, Hongwei' 'Miao, Jinling' 'Zhu, Peihua' 'Wang, Daqi' 'Nie, Yong' _publ_section_title ; An orthorhombic polymorph of 1-[(ferrocenyl)(hydroxy)methyl]-1,2-dicarba-closo-dodecaborane ; _journal_coeditor_code CV2664 _journal_issue 1 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m22 _journal_volume 66 _journal_year 2010 _space_group_IT_number 29 _symmetry_space_group_name_Hall 'P 2c -2ac' _symmetry_space_group_name_H-M 'P c a 21' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 27.0511 _cell_length_b 8.9682 _cell_length_c 29.1911 _exptl_crystal_F_000 2944.00 _reflns_d_resolution_high 0.8403 _[local]_cod_data_source_file cv2664Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 091107h in Pca2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 911.60 _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, z' '-x+1/2, y, 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 0 0 -34 60.48 -37.45 290.97 o 2 0 -34 284.78 221.62 222.55 o 4 0 -34 178.62 234.59 237.36 o 6 0 -34 371.47 515.10 255.16 o 0 1 -34 367.33 483.90 235.28 o 1 1 -34 63.21 110.36 153.55 o 2 1 -34 519.16 436.19 166.31 o 3 1 -34 16.20 49.92 149.50 o 4 1 -34 21.97 110.71 151.89 o 5 1 -34 68.69 188.39 166.61 o 0 2 -34 52.99 205.19 214.80 o 1 2 -34 136.19 288.63 154.07 o 2 2 -34 570.21 535.02 205.09 o 2 0 -33 39.13 76.29 207.18 o 4 0 -33 167.53 58.63 213.54 o 6 0 -33 124.13 103.28 235.32 o 8 0 -33 197.45 327.30 235.52 o 10 0 -33 16.56 52.75 208.89 o 1 1 -33 96.55 114.05 161.68 o 2 1 -33 180.08 307.36 156.90 o 3 1 -33 100.10 46.20 155.21 o 4 1 -33 52.80 187.40 157.76 o 5 1 -33 19.10 -99.65 144.36 o 6 1 -33 62.29 13.90 161.61 o 7 1 -33 29.58 82.70 165.70 o 8 1 -33 218.61 376.78 180.28 o 9 1 -33 17.13 163.13 163.95 o 1 2 -33 34.30 22.24 135.26 o 2 2 -33 126.56 246.50 160.35 o 3 2 -33 28.23 48.56 141.83 o 4 2 -33 52.74 -24.90 145.62 o 5 2 -33 93.84 138.68 151.82 o 6 2 -33 212.97 130.21 159.23 o 7 2 -33 76.12 87.90 164.32 o 8 2 -33 529.26 438.02 174.59 o 1 3 -33 27.32 41.07 144.49 o 2 3 -33 170.10 284.69 164.08 o 3 3 -33 115.21 183.04 151.20 o 4 3 -33 62.65 131.07 149.77 o 0 0 -32 1098.61 600.67 342.83 o 2 0 -32 89.05 281.61 226.12 o 4 0 -32 648.05 765.16 263.18 o 6 0 -32 149.44 276.74 238.29 o 8 0 -32 1158.31 1207.13 306.91 o 10 0 -32 445.83 435.15 251.51 o 12 0 -32 18.53 -195.90 361.55 o 0 1 -32 527.50 464.38 241.37 o 1 1 -32 129.68 157.80 154.08 o 2 1 -32 33.83 56.95 146.33 o 3 1 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148.59 o 3 4 -32 369.99 413.72 162.02 o 2 0 -31 476.92 423.61 238.33 o 4 0 -31 398.57 638.23 271.71 o 6 0 -31 2049.59 2236.85 369.48 o 8 0 -31 1592.33 1595.08 320.67 o 10 0 -31 325.67 410.51 256.15 o 12 0 -31 291.89 293.35 225.32 o 14 0 -31 680.21 1167.56 299.40 o 1 1 -31 124.08 173.65 166.64 o 2 1 -31 1757.02 2158.02 237.07 o 3 1 -31 200.29 135.27 156.22 o 4 1 -31 384.68 519.16 173.72 o 5 1 -31 668.55 808.38 186.67 o 6 1 -31 373.16 554.75 180.69 o 7 1 -31 11.96 104.53 161.00 o 8 1 -31 332.30 458.15 175.04 o 9 1 -31 14.80 73.62 155.06 o 10 1 -31 1367.45 1592.97 222.29 o 11 1 -31 9.56 163.00 157.55 o 12 1 -31 571.38 599.96 182.14 o 13 1 -31 22.61 118.63 163.74 o 14 1 -31 169.16 139.85 170.27 o 1 2 -31 2792.48 2342.76 249.55 o 2 2 -31 861.63 845.02 184.85 o 3 2 -31 174.14 329.35 162.05 o 4 2 -31 38.91 68.15 160.81 o 5 2 -31 116.42 162.52 144.63 o 6 2 -31 1532.98 1902.64 314.00 o 7 2 -31 116.11 299.53 148.13 o 8 2 -31 282.91 366.94 158.66 o 9 2 -31 387.42 479.19 167.70 o 10 2 -31 43.53 70.17 150.81 o 11 2 -31 178.32 336.76 153.71 o 12 2 -31 200.44 261.79 157.69 o 13 2 -31 496.56 472.67 167.23 o 1 3 -31 166.51 118.18 142.26 o 2 3 -31 494.77 361.06 168.76 o 3 3 -31 1588.04 1609.99 220.21 o 4 3 -31 39.93 55.02 144.46 o 5 3 -31 1547.65 1636.61 195.54 o 6 3 -31 135.30 289.62 153.31 o 7 3 -31 165.48 119.00 147.73 o 8 3 -31 9.81 196.10 140.41 o 9 3 -31 907.35 740.81 167.59 o 10 3 -31 149.58 272.94 158.93 o 11 3 -31 40.33 123.57 154.32 o 1 4 -31 2088.54 2207.47 315.39 o 2 4 -31 13.58 -7.22 137.28 o 3 4 -31 51.64 0.39 148.79 o 4 4 -31 1.67 54.63 143.79 o 5 4 -31 271.23 408.50 168.22 o 6 4 -31 30.84 -61.91 128.42 o 7 4 -31 149.41 77.77 140.44 o 8 4 -31 1.96 -52.21 135.32 o 0 0 -30 442.87 725.99 377.40 o 2 0 -30 829.36 1253.13 296.80 o 4 0 -30 134.47 313.86 240.98 o 6 0 -30 116.16 299.63 248.06 o 8 0 -30 936.01 1011.82 328.42 o 10 0 -30 1271.14 1647.91 320.82 o 12 0 -30 499.49 671.05 470.31 o 14 0 -30 46.42 -58.09 202.09 o 16 0 -30 3041.65 3961.24 592.03 o 0 1 -30 148.67 272.44 224.77 o 1 1 -30 104.76 292.44 161.38 o 2 1 -30 865.72 1147.40 198.98 o 3 1 -30 52.56 110.28 156.16 o 4 1 -30 656.39 714.63 190.97 o 5 1 -30 463.43 608.28 178.29 o 6 1 -30 2176.85 2596.25 250.17 o 7 1 -30 56.04 91.56 158.47 o 8 1 -30 335.62 190.71 164.80 o 9 1 -30 5.51 112.13 164.25 o 10 1 -30 39.91 54.89 182.96 o 11 1 -30 25.28 273.13 149.50 o 12 1 -30 2630.30 2982.08 270.77 o 13 1 -30 94.56 419.77 153.37 o 14 1 -30 109.76 361.13 158.44 o 15 1 -30 25.96 149.18 150.33 o 0 2 -30 920.26 894.43 278.01 o 1 2 -30 162.21 575.19 178.76 o 2 2 -30 2302.88 2382.67 246.42 o 3 2 -30 359.15 424.04 175.63 o 4 2 -30 167.15 217.08 145.62 o 5 2 -30 201.10 192.54 133.95 o 6 2 -30 407.20 454.07 146.74 o 7 2 -30 129.88 218.31 145.80 o 8 2 -30 424.49 498.35 156.63 o 9 2 -30 1198.20 1426.76 191.90 o 10 2 -30 612.11 832.43 171.57 o 11 2 -30 13.54 83.33 139.67 o 12 2 -30 440.44 444.74 163.77 o 13 2 -30 177.30 313.19 154.66 o 14 2 -30 120.20 224.58 148.29 o 15 2 -30 287.25 247.85 167.32 o 0 3 -30 15.56 120.17 208.77 o 1 3 -30 879.17 582.65 173.67 o 2 3 -30 918.18 765.79 185.36 o 3 3 -30 43.16 97.60 142.80 o 4 3 -30 436.72 409.92 171.36 o 5 3 -30 826.60 871.58 185.27 o 6 3 -30 606.88 587.02 160.32 o 7 3 -30 233.10 332.59 150.21 o 8 3 -30 410.52 374.94 148.20 o 9 3 -30 656.26 703.51 166.76 o 10 3 -30 79.75 186.48 148.21 o 11 3 -30 403.83 357.09 159.46 o 12 3 -30 821.76 731.65 170.50 o 13 3 -30 1159.67 946.70 214.37 o 0 4 -30 184.05 26.57 199.54 o 1 4 -30 423.43 270.64 158.36 o 2 4 -30 210.90 -26.42 145.92 o 3 4 -30 605.35 474.60 170.68 o 4 4 -30 17.06 38.81 150.86 o 5 4 -30 1009.51 479.63 181.35 o 6 4 -30 78.85 -16.86 133.81 o 7 4 -30 185.26 162.31 141.88 o 8 4 -30 43.52 -57.81 134.27 o 9 4 -30 1003.62 744.99 167.37 o 10 4 -30 19.09 81.96 139.37 o 0 5 -30 49.79 149.84 203.67 o 1 5 -30 238.39 172.78 157.35 o 2 5 -30 118.22 39.45 140.65 o 3 5 -30 155.85 102.03 150.53 o 4 5 -30 17.61 -58.84 150.09 o 5 5 -30 211.33 215.32 151.06 o 6 5 -30 75.08 -26.74 147.24 o 2 0 -29 175.08 169.91 230.50 o 4 0 -29 110.20 626.80 247.77 o 6 0 -29 20.18 57.72 228.79 o 8 0 -29 1128.28 1607.45 322.96 o 10 0 -29 2041.59 2322.92 349.54 o 12 0 -29 1165.31 1199.21 279.08 o 14 0 -29 325.02 658.92 276.45 o 16 0 -29 202.32 449.42 383.16 o 1 1 -29 12.61 85.80 148.04 o 2 1 -29 60.69 126.41 147.13 o 3 1 -29 40.56 46.50 161.88 o 4 1 -29 141.39 110.64 157.71 o 5 1 -29 9.04 127.84 149.73 o 6 1 -29 926.29 1090.95 196.22 o 7 1 -29 268.51 484.73 154.45 o 8 1 -29 1262.69 1641.08 203.78 o 9 1 -29 20.06 135.94 139.51 o 10 1 -29 135.58 138.41 138.43 o 11 1 -29 77.59 -2.81 140.83 o 12 1 -29 644.20 724.66 169.06 o 13 1 -29 19.06 206.60 148.72 o 14 1 -29 1545.73 1612.91 194.65 o 15 1 -29 80.06 182.46 150.05 o 16 1 -29 365.34 530.95 180.58 o 17 1 -29 26.04 294.15 257.06 o 1 2 -29 21.16 60.24 149.42 o 2 2 -29 615.20 728.34 184.44 o 3 2 -29 287.56 434.44 152.97 o 4 2 -29 721.77 608.93 149.98 o 5 2 -29 273.01 425.74 146.57 o 6 2 -29 2.84 187.95 143.52 o 7 2 -29 59.99 28.31 138.91 o 8 2 -29 457.04 534.19 162.49 o 9 2 -29 22.73 -5.39 131.30 o 10 2 -29 1443.05 1780.80 193.63 o 11 2 -29 654.75 629.99 186.45 o 12 2 -29 590.90 652.87 159.98 o 13 2 -29 89.65 176.06 148.61 o 14 2 -29 117.74 172.67 141.98 o 15 2 -29 243.36 224.54 171.32 o 16 2 -29 78.59 392.49 194.09 o 1 3 -29 809.25 868.24 188.01 o 2 3 -29 190.41 228.91 153.82 o 3 3 -29 46.73 -45.23 151.58 o 4 3 -29 44.08 16.57 134.62 o 5 3 -29 17.61 116.78 130.32 o 6 3 -29 238.48 382.57 150.13 o 7 3 -29 719.26 754.07 160.73 o 8 3 -29 272.41 252.54 141.97 o 9 3 -29 358.67 209.41 141.99 o 10 3 -29 29.61 6.55 138.42 o 11 3 -29 189.56 319.82 151.71 o 12 3 -29 517.80 508.31 165.71 o 13 3 -29 113.18 178.02 142.81 o 14 3 -29 407.87 544.29 179.95 o 15 3 -29 555.30 602.69 174.33 o 1 4 -29 118.66 175.68 152.33 o 2 4 -29 34.27 50.27 138.65 o 3 4 -29 687.99 808.95 192.56 o 4 4 -29 17.64 13.20 146.21 o 5 4 -29 279.43 145.01 137.97 o 6 4 -29 61.92 31.64 130.35 o 7 4 -29 78.61 210.85 137.42 o 8 4 -29 186.08 301.29 145.32 o 9 4 -29 93.20 142.10 138.22 o 10 4 -29 113.26 6.20 125.95 o 11 4 -29 682.19 579.48 156.47 o 12 4 -29 84.16 164.71 138.12 o 1 5 -29 176.49 216.20 148.59 o 2 5 -29 93.42 138.89 152.71 o 3 5 -29 221.00 231.86 153.21 o 4 5 -29 36.69 31.48 140.13 o 5 5 -29 112.32 -28.24 150.28 o 6 5 -29 7.28 199.14 155.84 o 7 5 -29 723.80 716.26 149.84 o 8 5 -29 171.43 136.74 125.80 o 9 5 -29 42.76 9.96 127.47 o 0 0 -28 1895.28 2068.49 459.50 o 2 0 -28 43.32 352.21 212.69 o 4 0 -28 4964.77 6082.83 486.36 o 6 0 -28 1081.37 1551.22 294.76 o 8 0 -28 315.44 362.97 233.74 o 10 0 -28 1358.70 1478.57 289.22 o 12 0 -28 1092.61 1214.87 299.43 o 14 0 -28 707.90 522.29 207.16 o 16 0 -28 36.36 28.68 189.04 o 18 0 -28 522.62 119.56 338.51 o 0 1 -28 5864.10 6426.61 497.82 o 1 1 -28 113.93 202.85 163.09 o 2 1 -28 282.72 332.31 157.76 o 3 1 -28 107.41 218.38 156.43 o 4 1 -28 800.79 582.93 151.88 o 5 1 -28 35.64 28.84 130.53 o 6 1 -28 642.38 701.95 155.83 o 7 1 -28 989.54 1211.38 173.05 o 8 1 -28 2488.17 2654.44 219.73 o 9 1 -28 149.84 266.54 141.97 o 10 1 -28 1220.61 1136.15 172.31 o 11 1 -28 88.36 -57.82 121.32 o 12 1 -28 7.66 -9.15 139.66 o 13 1 -28 3.11 13.78 142.25 o 14 1 -28 1185.87 1663.92 191.56 o 15 1 -28 302.41 364.63 150.24 o 16 1 -28 214.43 385.79 173.84 o 17 1 -28 174.01 367.69 263.13 o 18 1 -28 193.11 401.89 396.12 o 0 2 -28 103.82 -102.48 204.54 o 1 2 -28 19.20 -93.44 137.48 o 2 2 -28 199.71 243.89 158.45 o 3 2 -28 3222.02 2898.11 229.17 o 4 2 -28 2303.89 1876.69 192.08 o 5 2 -28 431.85 715.43 161.99 o 6 2 -28 516.73 456.38 149.16 o 7 2 -28 250.80 393.38 148.33 o 8 2 -28 298.46 227.49 147.58 o 9 2 -28 16.12 67.91 135.81 o 10 2 -28 1034.38 931.67 162.81 o 11 2 -28 2272.32 2701.19 220.88 o 12 2 -28 513.65 351.09 151.22 o 13 2 -28 327.52 543.38 156.87 o 14 2 -28 151.30 176.70 144.96 o 15 2 -28 81.88 115.98 154.23 o 16 2 -28 9.94 32.95 188.78 o 17 2 -28 179.15 -5.29 178.89 o 18 2 -28 316.29 453.42 234.03 o 0 3 -28 272.96 340.72 235.60 o 1 3 -28 2153.49 2014.86 228.47 o 2 3 -28 58.31 53.35 152.91 o 3 3 -28 450.14 401.35 165.16 o 4 3 -28 5.34 -28.86 124.97 o 5 3 -28 43.67 76.13 133.43 o 6 3 -28 306.05 259.29 144.21 o 7 3 -28 5034.48 5347.97 288.82 o 8 3 -28 168.12 187.16 139.54 o 9 3 -28 337.33 428.10 152.15 o 10 3 -28 118.87 153.21 139.82 o 11 3 -28 183.21 307.34 146.70 o 12 3 -28 33.91 41.32 130.34 o 13 3 -28 124.92 208.16 137.16 o 14 3 -28 151.96 403.66 151.02 o 15 3 -28 754.06 680.06 167.57 o 16 3 -28 51.92 49.21 157.13 o 0 4 -28 6.80 -37.15 189.95 o 1 4 -28 209.39 228.92 157.16 o 2 4 -28 39.30 105.18 150.90 o 3 4 -28 3488.55 2763.49 255.25 o 4 4 -28 71.74 -8.16 149.62 o 5 4 -28 245.50 210.67 144.66 o 6 4 -28 64.94 82.75 138.35 o 7 4 -28 631.82 745.34 159.54 o 8 4 -28 25.63 -25.38 116.68 o 9 4 -28 68.06 56.56 125.39 o 10 4 -28 76.45 82.71 128.73 o 11 4 -28 1994.00 2228.95 194.59 o 12 4 -28 3.46 183.09 127.52 o 13 4 -28 253.56 343.55 134.57 o 14 4 -28 39.28 72.76 140.56 o 0 5 -28 941.62 893.02 266.28 o 1 5 -28 256.30 174.84 151.64 o 2 5 -28 11.04 -35.74 134.35 o 3 5 -28 1084.16 857.81 190.48 o 4 5 -28 17.83 -75.79 135.95 o 5 5 -28 133.50 309.80 151.49 o 6 5 -28 61.97 76.55 115.80 o 7 5 -28 3276.06 3309.77 260.62 o 8 5 -28 198.09 210.89 128.23 o 9 5 -28 249.60 361.66 125.44 o 10 5 -28 6.39 -4.86 113.41 o 11 5 -28 212.68 132.92 127.59 o 0 6 -28 200.84 -218.95 256.40 o 1 6 -28 214.48 15.28 246.48 o 2 6 -28 36.27 -104.30 166.76 o 3 6 -28 861.08 769.23 315.76 o 4 6 -28 1094.50 958.59 249.04 o 5 6 -28 52.64 -62.61 297.45 o 2 0 -27 1369.22 1728.22 297.77 o 4 0 -27 2057.42 2058.28 336.49 o 6 0 -27 974.78 1470.61 476.79 o 8 0 -27 54.03 292.19 231.56 o 10 0 -27 1702.83 1503.18 238.50 o 12 0 -27 1010.44 1401.37 229.07 o 14 0 -27 351.37 359.86 201.26 o 16 0 -27 57.01 -55.42 174.77 o 18 0 -27 221.46 738.95 365.87 o 20 0 -27 57.53 125.32 337.07 o 1 1 -27 646.54 873.92 179.22 o 2 1 -27 660.72 512.47 148.85 o 3 1 -27 122.50 17.29 132.73 o 4 1 -27 81.86 118.78 128.05 o 5 1 -27 161.09 286.44 137.69 o 6 1 -27 2561.62 3177.99 332.71 o 7 1 -27 6.51 107.87 135.02 o 8 1 -27 1446.68 2099.58 204.76 o 9 1 -27 35.30 155.15 139.60 o 10 1 -27 638.57 690.19 159.63 o 11 1 -27 33.15 93.65 135.64 o 12 1 -27 542.70 497.33 148.08 o 13 1 -27 107.08 220.40 147.81 o 14 1 -27 943.62 1052.18 166.56 o 15 1 -27 120.67 253.33 148.94 o 16 1 -27 310.81 523.25 173.57 o 17 1 -27 123.94 469.72 246.96 o 18 1 -27 264.66 172.85 361.55 o 19 1 -27 5.98 -187.26 332.74 o 20 1 -27 378.75 563.22 399.00 o 1 2 -27 284.28 248.78 158.23 o 2 2 -27 2373.00 2445.21 237.18 o 3 2 -27 1249.10 1195.58 169.70 o 4 2 -27 135.99 243.23 138.57 o 5 2 -27 1896.24 1833.95 188.15 o 6 2 -27 466.61 540.60 149.25 o 7 2 -27 110.73 147.14 132.83 o 8 2 -27 399.16 786.08 187.71 o 9 2 -27 728.02 978.01 195.45 o 10 2 -27 1450.06 1385.76 175.59 o 11 2 -27 210.85 259.42 140.87 o 12 2 -27 551.02 564.72 150.30 o 13 2 -27 94.06 162.54 141.96 o 14 2 -27 305.10 436.01 153.00 o 15 2 -27 94.94 59.06 136.68 o 16 2 -27 308.16 227.53 146.06 o 17 2 -27 676.05 604.10 183.40 o 18 2 -27 105.31 220.21 204.68 o 19 2 -27 102.72 180.64 259.23 o 1 3 -27 4032.82 3941.97 428.76 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6 -11 755.68 624.02 159.20 o 13 6 -11 64.30 170.80 134.94 o 14 6 -11 274.25 202.65 142.53 o 15 6 -11 28.93 11.13 143.63 o 16 6 -11 748.25 629.25 173.46 o 17 6 -11 494.51 516.36 172.78 o 18 6 -11 547.96 540.34 174.25 o 19 6 -11 949.22 1088.47 197.10 o 20 6 -11 86.74 167.47 165.21 o 21 6 -11 629.56 517.61 219.31 o 22 6 -11 22.90 86.78 209.56 o 23 6 -11 213.85 176.05 219.44 o 24 6 -11 351.26 453.19 232.08 o 1 7 -11 942.36 1169.48 265.88 o 2 7 -11 512.47 843.98 294.17 o 3 7 -11 158.35 197.77 417.73 o 4 7 -11 188.10 193.98 202.62 o 5 7 -11 227.79 304.22 214.93 o 6 7 -11 869.89 989.73 198.71 o 7 7 -11 404.26 339.75 172.02 o 8 7 -11 1512.12 1919.73 331.80 o 9 7 -11 108.89 -10.69 165.77 o 10 7 -11 7.34 -41.07 155.89 o 11 7 -11 214.93 134.44 185.75 o 12 7 -11 111.07 7.70 167.12 o 13 7 -11 94.96 130.15 173.17 o 14 7 -11 1450.42 1437.30 244.67 o 15 7 -11 566.92 1106.01 239.69 o 16 7 -11 466.78 565.76 215.90 o 17 7 -11 225.94 491.19 246.15 o 18 7 -11 313.09 283.61 204.68 o 19 7 -11 24.90 273.16 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