#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/27/2212731.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_2212731_Fobs loop_ _publ_author_name 'Clegg, William' 'Martin, Nicola C.' _publ_section_title ; trans-Bis(aniline-\kN)dichlorobis(ethanol-\kO)cobalt(II) ; _journal_coeditor_code WN2117 _journal_issue 3 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m856 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 87.642 _cell_angle_beta 81.726 _cell_angle_gamma 73.017 _cell_length_a 5.8166 _cell_length_b 6.8339 _cell_length_c 12.2629 _exptl_crystal_F_000 213.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file wn2117Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' wc27 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 96.04 _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 1975.92 2284.70 16.29 o 2 0 0 477.75 584.80 14.40 o 3 0 0 296.45 322.84 10.08 o 4 0 0 1957.77 2107.34 25.83 o 5 0 0 263.55 259.31 14.29 o 6 0 0 3.59 6.81 5.94 o -6 1 0 304.73 272.47 16.79 o -5 1 0 269.39 261.60 14.83 o -4 1 0 338.20 370.03 17.75 o -3 1 0 346.57 362.28 10.87 o -2 1 0 188.92 192.35 4.87 o -1 1 0 266.21 318.22 19.62 o 0 1 0 1500.77 1624.03 42.30 o 1 1 0 1571.25 1483.56 37.14 o 2 1 0 152.69 152.99 8.08 o 3 1 0 444.37 480.83 13.65 o 4 1 0 587.32 609.67 16.14 o 5 1 0 14.80 9.61 12.49 o -5 2 0 1.61 6.92 6.66 o -4 2 0 176.25 162.26 11.84 o -3 2 0 565.64 621.13 16.95 o -2 2 0 1710.51 1989.86 21.35 o -1 2 0 172.43 231.87 8.26 o 0 2 0 4508.30 5103.83 19.41 o 1 2 0 991.90 1018.36 16.64 o 2 2 0 2063.97 2103.61 72.34 o 3 2 0 662.68 627.94 14.88 o 4 2 0 15.40 29.40 30.55 o 5 2 0 102.90 123.01 11.76 o 6 2 0 205.54 191.06 13.61 o -5 3 0 1.86 -2.88 6.40 o -4 3 0 32.82 29.12 7.31 o -3 3 0 943.92 1042.49 19.98 o -2 3 0 1559.05 1744.58 21.99 o -1 3 0 603.59 725.76 17.06 o 0 3 0 158.08 162.90 10.92 o 1 3 0 1651.18 1633.78 34.92 o 2 3 0 1250.09 1238.13 11.21 o 3 3 0 2.54 3.49 4.40 o 4 3 0 33.41 26.89 11.17 o 5 3 0 455.83 491.55 23.33 o 6 3 0 354.59 374.61 26.77 o -4 4 0 641.17 567.56 25.64 o -3 4 0 109.88 112.41 10.72 o -2 4 0 7.58 13.73 7.13 o -1 4 0 276.23 302.74 12.74 o 0 4 0 1794.95 2109.41 97.37 o 1 4 0 529.98 521.34 21.88 o 2 4 0 0.46 -1.34 4.01 o 3 4 0 43.04 49.65 8.73 o 4 4 0 340.27 326.23 15.20 o 5 4 0 419.79 432.54 29.79 o 6 4 0 35.71 46.84 16.41 o -3 5 0 47.45 35.06 8.16 o -2 5 0 0.96 4.27 19.74 o -1 5 0 146.09 177.38 13.62 o 0 5 0 273.11 301.93 12.78 o 1 5 0 75.96 93.61 8.42 o 2 5 0 96.53 90.03 7.47 o 3 5 0 502.27 507.68 10.03 o 4 5 0 438.71 423.58 12.49 o 5 5 0 87.33 109.25 13.76 o 6 5 0 2.72 12.60 8.26 o -2 6 0 625.49 549.41 19.23 o -1 6 0 414.47 446.99 18.54 o 0 6 0 41.17 60.52 9.17 o 1 6 0 32.53 22.51 6.79 o 2 6 0 626.79 628.80 41.76 o 3 6 0 667.34 689.97 12.36 o 4 6 0 8.31 8.03 4.74 o 5 6 0 0.34 -8.59 9.77 o -1 7 0 84.78 78.87 10.60 o 0 7 0 0.50 3.87 16.64 o 1 7 0 71.80 85.04 9.61 o 2 7 0 178.92 149.86 11.26 o 3 7 0 0.78 4.40 4.46 o 4 7 0 11.30 5.89 5.04 o 5 7 0 47.85 53.42 6.45 o 1 8 0 249.46 260.87 13.68 o 2 8 0 29.53 33.67 8.06 o 3 8 0 5.28 7.74 7.01 o -2 -8 1 102.83 110.07 15.28 o -1 -8 1 256.37 284.85 13.83 o -4 -7 1 28.35 29.92 6.50 o -3 -7 1 61.05 71.11 8.97 o -2 -7 1 526.74 504.42 23.80 o -1 -7 1 130.67 146.67 10.61 o 0 -7 1 54.03 54.90 8.81 o 1 -7 1 83.21 88.22 23.98 o -5 -6 1 5.87 4.37 8.13 o -4 -6 1 30.00 28.25 5.08 o -3 -6 1 227.04 238.84 17.18 o -2 -6 1 419.84 422.68 12.50 o -1 -6 1 5.12 18.85 7.47 o 0 -6 1 25.17 30.41 7.20 o 1 -6 1 379.94 400.41 11.47 o 2 -6 1 1523.36 1302.72 26.37 o -6 -5 1 9.73 10.23 7.66 o -5 -5 1 31.64 34.43 9.17 o -4 -5 1 643.95 632.21 24.94 o -3 -5 1 144.81 150.39 10.11 o -2 -5 1 65.96 59.56 6.81 o -1 -5 1 359.05 359.70 8.85 o 0 -5 1 728.99 781.03 14.47 o 1 -5 1 113.38 130.54 10.43 o 2 -5 1 191.24 184.74 16.45 o 3 -5 1 285.49 234.01 13.13 o -6 -4 1 82.68 89.78 13.23 o -5 -4 1 538.77 535.03 20.05 o -4 -4 1 433.94 468.01 16.79 o -3 -4 1 28.48 34.75 6.15 o -2 -4 1 26.01 33.99 5.74 o -1 -4 1 1358.56 1385.47 13.95 o 0 -4 1 1031.77 1125.21 19.77 o 1 -4 1 205.46 228.51 15.77 o 2 -4 1 618.73 699.95 17.64 o 3 -4 1 261.59 278.15 12.98 o 4 -4 1 542.18 495.11 22.91 o -6 -3 1 295.10 308.67 16.90 o -5 -3 1 498.26 460.49 17.08 o -4 -3 1 11.77 12.63 7.34 o -3 -3 1 22.01 27.00 93.23 o -2 -3 1 108.74 87.86 7.34 o -1 -3 1 954.92 976.13 10.88 o 0 -3 1 328.40 390.56 13.56 o 1 -3 1 264.78 334.10 11.18 o 2 -3 1 194.93 202.90 12.25 o 3 -3 1 579.40 608.28 15.15 o 4 -3 1 170.62 152.14 11.46 o 5 -3 1 12.70 7.48 6.39 o -6 -2 1 44.45 61.74 12.91 o -5 -2 1 0.55 -1.06 17.37 o -4 -2 1 206.53 215.01 12.79 o -3 -2 1 2039.09 2398.62 27.60 o -2 -2 1 2033.05 1983.25 20.56 o -1 -2 1 80.97 85.71 4.10 o 0 -2 1 411.18 430.99 5.73 o 1 -2 1 3566.51 4263.94 25.84 o 3 -2 1 249.86 301.99 11.93 o 4 -2 1 7.20 18.88 6.59 o 5 -2 1 19.51 20.85 6.79 o -6 -1 1 0.98 0.68 23.24 o -5 -1 1 28.43 31.44 23.79 o -4 -1 1 798.56 845.80 17.81 o -3 -1 1 1257.49 1278.74 19.74 o -2 -1 1 311.58 327.88 9.83 o -1 -1 1 381.31 409.79 11.20 o 0 -1 1 358.38 358.87 9.57 o 1 -1 1 20.72 36.64 37.31 o 2 -1 1 126.10 139.05 4.47 o 3 -1 1 18.25 25.23 6.06 o 4 -1 1 236.22 275.93 14.57 o 5 -1 1 331.64 331.10 16.94 o 6 -1 1 73.89 81.43 10.45 o -6 0 1 66.80 78.28 10.52 o -5 0 1 269.72 282.49 10.39 o -4 0 1 367.65 382.22 12.36 o -3 0 1 12.03 23.74 4.90 o -2 0 1 225.57 257.12 16.57 o -1 0 1 717.69 834.91 9.11 o 0 0 1 2582.71 2055.48 50.03 o 1 0 1 59.01 62.30 22.37 o 2 0 1 1123.15 1394.70 14.36 o 3 0 1 505.03 566.01 11.99 o 4 0 1 1774.74 2016.21 29.27 o 5 0 1 600.79 596.72 24.83 o 6 0 1 15.66 31.20 7.15 o -6 1 1 371.19 347.24 19.31 o -5 1 1 669.65 651.00 27.60 o -4 1 1 79.66 94.55 10.02 o -3 1 1 115.59 114.26 5.65 o -2 1 1 670.40 742.11 10.68 o -1 1 1 5131.02 6048.02 281.86 o 0 1 1 2583.58 2383.92 75.62 o 1 1 1 1992.96 1831.82 45.81 o 2 1 1 268.37 266.67 11.01 o 3 1 1 720.52 797.80 14.92 o 4 1 1 346.83 428.03 40.82 o 5 1 1 3.96 1.80 7.01 o -5 2 1 17.53 29.99 7.96 o -4 2 1 16.75 14.94 6.55 o -3 2 1 1141.28 1252.41 20.02 o -2 2 1 1622.31 1894.30 18.20 o -1 2 1 3.50 0.82 7.17 o 0 2 1 46.16 60.43 4.62 o 1 2 1 486.11 460.78 11.40 o 2 2 1 2537.45 2486.70 63.13 o 3 2 1 211.19 171.59 85.75 o 4 2 1 8.92 4.77 8.85 o 5 2 1 0.56 -10.61 7.07 o 6 2 1 397.27 411.27 31.90 o -5 3 1 59.37 64.41 10.80 o -4 3 1 62.79 68.08 9.99 o -3 3 1 639.68 673.82 18.80 o -2 3 1 288.19 336.38 12.40 o -1 3 1 455.64 560.23 14.76 o 0 3 1 66.68 66.51 5.43 o 1 3 1 1478.49 1543.85 19.38 o 2 3 1 841.94 898.71 16.23 o 3 3 1 8.86 11.40 3.29 o 4 3 1 377.36 334.96 18.26 o 5 3 1 922.32 841.07 23.33 o 6 3 1 280.34 273.39 15.58 o -4 4 1 225.59 209.30 14.21 o -3 4 1 46.39 45.01 7.75 o -2 4 1 123.76 127.48 10.47 o -1 4 1 413.69 472.47 14.46 o 0 4 1 952.82 1007.48 12.16 o 1 4 1 1005.09 1011.96 21.17 o 2 4 1 1.00 0.42 3.81 o 3 4 1 4.86 15.55 4.38 o 4 4 1 469.22 447.86 17.79 o 5 4 1 895.96 1033.35 24.53 o 6 4 1 1.95 -1.41 8.84 o -3 5 1 13.52 13.09 8.28 o -2 5 1 201.79 207.53 13.15 o -1 5 1 1175.10 1220.87 21.25 o 0 5 1 34.28 50.66 8.73 o 1 5 1 4.59 3.90 5.92 o 2 5 1 136.73 143.28 8.65 o 3 5 1 209.96 197.30 8.20 o 4 5 1 0.93 5.31 4.03 o 5 5 1 5.44 12.62 8.94 o 6 5 1 41.38 39.29 12.14 o -2 6 1 251.00 245.74 22.32 o -1 6 1 331.98 328.26 13.71 o 0 6 1 27.39 24.09 8.99 o 1 6 1 5.67 5.44 5.78 o 2 6 1 1324.63 1322.97 21.81 o 3 6 1 1039.72 1024.96 24.04 o 4 6 1 1.29 0.01 4.52 o 5 6 1 33.30 38.10 10.09 o -1 7 1 21.65 16.91 8.08 o 0 7 1 166.08 168.24 28.47 o 1 7 1 77.96 91.54 14.91 o 2 7 1 247.39 247.28 11.48 o 3 7 1 222.13 219.47 8.70 o 4 7 1 81.56 73.54 6.64 o 5 7 1 21.18 20.69 5.28 o 1 8 1 127.20 135.67 11.41 o 2 8 1 194.68 189.09 11.48 o 3 8 1 34.81 34.97 7.86 o -4 -7 2 2.35 -3.88 4.08 o -3 -7 2 16.94 16.03 6.93 o -2 -7 2 444.41 443.15 14.58 o -1 -7 2 231.48 238.64 22.20 o 0 -7 2 29.48 35.36 8.15 o 1 -7 2 24.11 17.84 13.97 o -5 -6 2 1.27 -0.49 7.19 o -4 -6 2 191.18 198.92 8.84 o -3 -6 2 314.23 304.83 9.31 o -2 -6 2 82.90 88.09 12.99 o -1 -6 2 35.82 41.97 7.26 o 0 -6 2 18.56 22.32 15.65 o 1 -6 2 335.15 342.37 15.70 o 2 -6 2 131.78 151.61 10.09 o -6 -5 2 0.23 -13.24 42.84 o -5 -5 2 136.36 134.83 12.10 o -4 -5 2 563.14 571.29 25.91 o -3 -5 2 243.61 234.55 9.37 o -2 -5 2 0.34 1.67 4.09 o -1 -5 2 85.63 86.73 9.79 o 0 -5 2 298.16 296.59 8.87 o 1 -5 2 593.01 609.02 13.22 o 2 -5 2 139.08 113.16 10.34 o 3 -5 2 127.21 112.34 11.27 o -6 -4 2 21.12 22.62 7.88 o -5 -4 2 614.47 571.02 19.20 o -4 -4 2 175.33 174.90 32.49 o -3 -4 2 1.18 4.83 6.60 o -2 -4 2 230.45 235.06 12.34 o -1 -4 2 2786.36 2980.90 57.83 o 0 -4 2 763.36 791.60 17.85 o 1 -4 2 1.74 6.05 9.67 o 2 -4 2 139.15 171.76 12.03 o 3 -4 2 1021.54 1041.93 21.71 o 4 -4 2 618.86 565.14 25.47 o -6 -3 2 141.05 145.97 12.92 o -5 -3 2 136.61 161.99 13.03 o -4 -3 2 24.38 27.76 9.00 o -3 -3 2 0.86 0.43 24.99 o -2 -3 2 382.03 335.80 17.69 o -1 -3 2 1119.71 1081.89 14.47 o 0 -3 2 318.38 329.09 7.82 o 1 -3 2 586.31 665.60 12.53 o 2 -3 2 60.49 66.83 8.63 o 3 -3 2 539.56 564.91 14.45 o 4 -3 2 71.47 66.92 8.53 o 5 -3 2 7.19 0.23 5.58 o -6 -2 2 180.71 192.36 13.09 o -5 -2 2 86.84 105.32 35.78 o -4 -2 2 356.93 360.53 14.38 o -3 -2 2 1056.59 969.53 28.08 o -2 -2 2 46.60 31.94 5.42 o -1 -2 2 679.43 686.33 7.23 o 0 -2 2 1033.81 1064.21 7.82 o 1 -2 2 1350.95 1612.80 16.57 o 2 -2 2 443.65 512.41 28.00 o 3 -2 2 115.13 132.55 9.19 o 4 -2 2 17.38 14.08 6.51 o 5 -2 2 145.49 162.35 12.35 o -6 -1 2 40.73 40.99 7.94 o -5 -1 2 1.97 1.92 12.08 o -4 -1 2 790.65 837.24 21.66 o -3 -1 2 2907.78 3282.73 29.72 o -2 -1 2 126.26 128.89 9.47 o -1 -1 2 63.56 70.87 5.98 o 0 -1 2 3206.42 2943.68 49.51 o 1 -1 2 9223.15 10171.16 400.98 o 2 -1 2 21.07 30.37 4.18 o 3 -1 2 7.34 11.32 4.62 o 4 -1 2 527.17 575.16 23.65 o 5 -1 2 411.65 411.34 19.51 o 6 -1 2 27.82 29.40 6.93 o -6 0 2 34.27 47.21 9.15 o -5 0 2 607.61 610.93 24.10 o -4 0 2 120.36 116.45 9.19 o -3 0 2 165.79 185.51 13.31 o -2 0 2 368.84 385.97 9.99 o -1 0 2 1358.52 1127.58 17.68 o 0 0 2 238.42 237.60 7.87 o 1 0 2 795.11 811.33 25.58 o 2 0 2 144.47 156.87 7.14 o 3 0 2 25.89 25.83 6.90 o 4 0 2 1665.15 1912.33 23.31 o 5 0 2 480.70 491.77 21.38 o 6 0 2 72.74 75.51 9.03 o -6 1 2 268.79 210.93 15.23 o -5 1 2 357.79 335.94 17.68 o -4 1 2 24.58 37.39 7.23 o -3 1 2 50.75 58.85 5.37 o -2 1 2 1084.38 1190.61 18.70 o -1 1 2 1055.10 1251.95 67.15 o 0 1 2 5.67 30.34 2.91 o 1 1 2 53.43 56.10 2.71 o 2 1 2 2400.12 2421.06 22.42 o 3 1 2 514.94 528.79 12.56 o 4 1 2 263.35 277.77 29.78 o 5 1 2 271.98 292.91 16.73 o -5 2 2 0.98 4.57 7.55 o -4 2 2 29.37 37.78 7.84 o -3 2 2 505.20 586.29 15.33 o -2 2 2 1680.96 2020.12 34.16 o -1 2 2 104.35 111.75 4.24 o 0 2 2 6.64 18.88 3.64 o 1 2 2 861.29 851.00 21.56 o 2 2 2 3750.86 3617.01 57.79 o 3 2 2 256.22 241.76 23.72 o 4 2 2 430.78 432.80 14.24 o 5 2 2 10.32 10.67 7.83 o 6 2 2 725.18 719.48 21.13 o -5 3 2 13.42 0.98 8.41 o -4 3 2 371.22 337.70 18.69 o -3 3 2 840.51 886.01 19.35 o -2 3 2 275.82 321.21 12.43 o -1 3 2 31.17 33.94 3.50 o 0 3 2 51.62 43.90 5.58 o 1 3 2 1010.95 969.00 22.32 o 2 3 2 307.00 311.45 8.08 o 3 3 2 37.40 41.36 4.87 o 4 3 2 5.24 5.78 5.70 o 5 3 2 171.35 164.18 12.25 o 6 3 2 68.13 75.93 11.43 o -4 4 2 202.88 183.11 13.53 o -3 4 2 4.28 0.82 6.34 o -2 4 2 0.41 3.30 6.96 o -1 4 2 790.62 902.97 17.83 o 0 4 2 810.68 856.98 27.35 o 1 4 2 168.76 155.43 9.56 o 2 4 2 0.70 -3.75 3.76 o 3 4 2 503.10 515.95 9.31 o 4 4 2 1611.16 1632.17 32.06 o 5 4 2 612.85 584.72 18.96 o 6 4 2 0.62 7.73 8.27 o -3 5 2 53.78 73.14 10.52 o -2 5 2 104.45 110.74 10.77 o -1 5 2 1031.43 1095.31 20.73 o 0 5 2 532.84 571.68 25.53 o 1 5 2 3.25 -4.88 4.42 o 2 5 2 123.65 132.99 7.55 o 3 5 2 428.30 443.12 9.54 o 4 5 2 317.18 301.80 12.15 o 5 5 2 17.46 19.71 8.72 o 6 5 2 48.57 43.09 16.77 o -2 6 2 290.73 266.31 14.04 o -1 6 2 22.38 17.72 11.08 o 0 6 2 0.34 0.47 10.20 o 1 6 2 20.63 21.03 7.35 o 2 6 2 501.87 491.77 10.03 o 3 6 2 74.74 76.47 6.28 o 4 6 2 166.90 153.49 10.32 o 5 6 2 19.96 22.35 4.98 o -1 7 2 5.16 -1.48 8.84 o 0 7 2 11.95 15.63 7.52 o 1 7 2 391.04 392.43 27.04 o 2 7 2 317.53 322.68 12.90 o 3 7 2 130.01 123.05 7.33 o 4 7 2 9.94 13.88 4.53 o 5 7 2 129.94 133.19 8.37 o 2 8 2 2.79 -4.92 6.52 o 3 8 2 94.24 98.10 9.76 o -4 -7 3 51.24 45.65 5.82 o -3 -7 3 90.17 90.94 10.12 o -2 -7 3 292.93 306.25 12.88 o -1 -7 3 255.63 250.86 17.78 o 0 -7 3 6.41 5.33 39.23 o 1 -7 3 2.66 -0.27 6.49 o -5 -6 3 17.35 13.81 9.48 o -4 -6 3 128.18 127.69 7.91 o -3 -6 3 502.71 487.94 11.32 o -2 -6 3 15.71 14.45 6.22 o -1 -6 3 32.88 28.58 6.67 o 0 -6 3 361.81 340.04 34.95 o 1 -6 3 630.43 598.90 13.98 o 2 -6 3 54.45 55.81 7.45 o -5 -5 3 145.15 137.86 16.77 o -4 -5 3 277.46 252.78 13.94 o -3 -5 3 101.68 94.95 7.19 o -2 -5 3 59.13 70.21 7.90 o -1 -5 3 26.64 32.34 3.44 o 0 -5 3 534.97 541.10 15.32 o 1 -5 3 244.25 270.57 9.22 o 2 -5 3 30.77 42.85 6.25 o 3 -5 3 9.05 4.12 7.31 o -6 -4 3 141.25 126.37 12.71 o -5 -4 3 641.34 623.55 20.32 o -4 -4 3 240.77 231.56 22.75 o -3 -4 3 3.31 4.84 3.95 o -2 -4 3 142.09 137.86 5.91 o -1 -4 3 632.39 617.24 10.39 o 0 -4 3 459.04 461.11 7.62 o 1 -4 3 25.69 31.63 5.55 o 2 -4 3 107.48 132.24 10.88 o 3 -4 3 563.46 595.09 19.08 o 4 -4 3 549.80 537.75 24.53 o -6 -3 3 230.37 230.69 16.72 o -5 -3 3 16.90 14.22 8.35 o -4 -3 3 71.24 69.90 34.90 o -3 -3 3 341.18 358.03 13.88 o -2 -3 3 1301.90 1323.90 16.70 o -1 -3 3 803.34 783.75 10.90 o 0 -3 3 418.95 412.66 12.99 o 1 -3 3 137.69 145.94 6.34 o 2 -3 3 604.35 698.28 14.72 o 3 -3 3 656.74 691.02 16.66 o 4 -3 3 32.45 29.01 6.46 o 5 -3 3 7.17 5.98 5.92 o -6 -2 3 36.59 32.13 11.16 o -5 -2 3 137.84 141.78 16.40 o -4 -2 3 60.30 58.84 23.60 o -3 -2 3 1912.89 1962.45 52.37 o -2 -2 3 252.77 230.69 9.94 o -1 -2 3 95.98 86.55 4.95 o 0 -2 3 114.47 104.98 3.51 o 1 -2 3 2820.84 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