#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2206346.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_2206346_Fobs loop_ _publ_author_name 'Mi, Jin-Xiao' 'Wang, Cheng-Xin' 'Wei, Zan-Bin' 'Chen, Fu-Jin' 'Xu, Chun-Yan' 'Mao, Shao-Yu' _publ_section_title ; K~2~Fe[H(HPO~4~)~2~]F~2~ ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i143 _journal_page_last i145 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 92.845 _cell_angle_gamma 90.000 _cell_length_a 4.7586 _cell_length_b 8.2530 _cell_length_c 10.7578 _exptl_crystal_F_000 358.00 _reflns_d_resolution_high 0.7495 _[local]_cod_data_source_file br6201Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p21c in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 123.78 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 1 0 0 711.77 704.09 13.29 o 2 0 0 5572.55 5097.45 95.74 o 3 0 0 1624.23 1584.24 29.99 o 4 0 0 5451.51 5579.12 104.84 o 5 0 0 582.60 596.45 22.93 o 6 0 0 1332.82 1357.61 53.75 o 1 1 0 111.05 118.24 1.66 o 2 1 0 22.55 27.65 0.50 o 3 1 0 0.57 2.65 0.54 o 4 1 0 41.65 38.57 0.92 o 5 1 0 9.01 15.29 1.31 o 6 1 0 100.78 99.75 5.37 o 0 2 0 29.19 41.51 0.91 o 1 2 0 15322.47 14367.32 287.77 o 2 2 0 151.84 146.25 2.10 o 3 2 0 3779.38 3715.12 52.92 o 4 2 0 21.03 20.81 0.57 o 5 2 0 1446.61 1464.72 28.01 o 6 2 0 159.73 159.46 6.53 o 1 3 0 4523.23 5044.26 67.01 o 2 3 0 63.17 70.12 1.20 o 3 3 0 270.44 259.72 5.25 o 4 3 0 0.76 1.54 0.37 o 5 3 0 144.08 137.59 3.22 o 6 3 0 68.21 68.47 4.03 o 0 4 0 28.47 40.36 0.97 o 1 4 0 1227.22 1241.64 17.70 o 2 4 0 3037.81 3216.19 45.90 o 3 4 0 660.08 635.89 10.12 o 4 4 0 530.93 545.48 8.79 o 5 4 0 105.04 113.68 2.80 o 1 5 0 1.27 5.32 1.10 o 2 5 0 28.19 36.84 1.11 o 3 5 0 26.36 23.98 0.71 o 4 5 0 63.13 62.35 1.71 o 5 5 0 83.47 84.21 2.25 o 0 6 0 1715.70 1703.16 51.26 o 1 6 0 706.88 701.93 12.05 o 2 6 0 177.10 164.20 4.65 o 3 6 0 757.06 755.41 12.07 o 4 6 0 78.32 80.01 1.90 o 5 6 0 192.55 194.67 4.48 o 1 7 0 1076.97 1041.88 17.86 o 2 7 0 122.31 105.25 2.23 o 3 7 0 37.23 42.07 1.51 o 4 7 0 39.88 39.77 1.35 o 0 8 0 2286.87 2338.05 50.87 o 1 8 0 30.17 36.55 1.39 o 2 8 0 1791.97 1746.36 30.01 o 3 8 0 101.62 96.77 2.23 o 4 8 0 784.84 804.84 22.46 o 1 9 0 12.50 14.39 0.69 o 2 9 0 108.03 100.79 2.87 o 3 9 0 1.38 3.77 1.12 o 0 10 0 1268.59 1317.62 36.27 o 1 10 0 1575.34 1593.13 42.34 o 2 10 0 14.10 21.26 1.96 o -6 1 1 90.99 88.52 3.41 o -5 1 1 20.26 22.72 0.88 o -4 1 1 493.84 486.92 8.79 o -3 1 1 10.12 12.20 0.36 o -2 1 1 271.30 259.61 3.60 o -1 1 1 1929.65 2074.72 29.53 o 0 1 1 1970.08 2118.99 33.07 o 1 1 1 858.41 908.32 12.93 o 2 1 1 397.10 473.86 6.42 o 3 1 1 6.13 6.92 0.39 o 5 1 1 229.72 230.00 4.91 o 6 1 1 2.20 4.47 1.22 o -6 2 1 15.08 18.60 1.25 o -5 2 1 98.19 99.94 2.51 o -4 2 1 550.01 552.43 8.21 o -3 2 1 1129.37 1096.71 15.65 o -2 2 1 3197.68 3283.70 43.65 o -1 2 1 2273.78 2188.04 29.11 o 0 2 1 854.05 843.12 11.26 o 1 2 1 2287.49 2217.09 31.57 o 2 2 1 123.82 91.70 1.60 o 3 2 1 1442.15 1432.63 24.54 o 5 2 1 0.95 2.88 0.57 o 6 2 1 73.70 72.75 4.39 o -6 3 1 288.42 280.84 12.72 o -5 3 1 675.89 697.08 14.07 o -4 3 1 11.02 14.14 0.66 o -3 3 1 1940.05 1892.95 27.13 o -2 3 1 1595.48 1665.51 22.23 o -1 3 1 2792.83 2798.98 39.68 o 0 3 1 611.08 574.92 7.75 o 1 3 1 1399.46 1304.02 17.42 o 2 3 1 4357.67 4459.55 63.46 o 3 3 1 1428.36 1364.39 19.67 o 4 3 1 148.74 144.15 2.87 o 5 3 1 486.70 477.40 8.51 o -5 4 1 224.74 216.69 5.59 o -4 4 1 33.80 32.62 0.98 o -3 4 1 52.32 49.90 1.60 o -2 4 1 1167.28 1150.33 16.52 o -1 4 1 928.54 975.67 13.98 o 0 4 1 473.17 466.60 6.35 o 1 4 1 196.25 243.45 3.40 o 2 4 1 121.54 123.10 2.00 o 3 4 1 1930.66 1817.55 28.17 o 4 4 1 41.82 46.06 1.21 o 5 4 1 28.64 25.54 0.99 o -5 5 1 341.87 348.66 8.58 o -4 5 1 1732.66 1697.30 29.33 o -3 5 1 664.24 653.33 10.44 o -2 5 1 2169.41 1904.06 69.14 o -1 5 1 354.24 346.41 5.14 o 0 5 1 3808.37 3918.12 49.21 o 1 5 1 1878.83 1845.56 24.65 o 2 5 1 2137.29 2076.33 32.11 o 3 5 1 2947.47 2908.19 44.90 o 4 5 1 487.87 490.66 8.71 o 5 5 1 161.26 164.67 3.83 o -5 6 1 396.42 399.61 9.81 o -4 6 1 59.22 58.03 1.89 o -3 6 1 17.93 18.55 0.77 o -2 6 1 431.04 410.06 7.39 o -1 6 1 460.72 444.74 7.03 o 0 6 1 425.86 420.43 8.15 o 1 6 1 9.09 8.86 0.48 o 2 6 1 6.96 8.92 0.52 o 3 6 1 1093.63 1023.28 17.55 o 4 6 1 13.51 17.51 0.71 o 5 6 1 4.80 9.71 0.86 o -4 7 1 93.83 101.65 2.65 o -3 7 1 1465.41 1430.87 22.46 o -2 7 1 162.48 162.78 2.94 o -1 7 1 1031.53 1020.33 17.51 o 0 7 1 93.06 90.80 2.44 o 1 7 1 1162.36 1138.95 19.48 o 2 7 1 983.65 969.09 15.33 o 3 7 1 398.35 399.85 7.27 o 4 7 1 90.99 84.11 2.01 o -4 8 1 201.57 214.12 6.87 o -3 8 1 159.41 158.78 3.02 o -2 8 1 591.93 579.82 10.28 o -1 8 1 270.73 257.29 4.85 o 0 8 1 187.14 179.94 3.69 o 1 8 1 59.66 60.42 1.49 o 2 8 1 240.74 226.52 6.86 o 3 8 1 166.64 157.42 3.71 o 4 8 1 614.91 589.56 13.51 o -3 9 1 8.71 15.72 1.08 o -2 9 1 443.06 446.32 10.98 o -1 9 1 11.50 17.76 1.10 o 0 9 1 312.29 314.06 6.66 o 1 9 1 57.64 55.48 1.96 o 2 9 1 73.95 69.99 2.01 o 3 9 1 25.10 29.48 1.16 o -2 10 1 4.15 12.08 1.85 o -1 10 1 0.05 2.47 0.50 o 0 10 1 60.86 64.65 1.95 o 1 10 1 16.88 18.86 1.51 o 2 10 1 2.88 10.38 1.23 o -6 0 2 578.34 581.10 17.11 o -5 0 2 634.28 640.30 18.56 o -4 0 2 366.72 362.22 8.55 o -3 0 2 278.44 301.04 5.97 o -2 0 2 504.80 489.75 9.40 o -1 0 2 100.27 105.82 2.52 o 0 0 2 3950.69 4140.81 140.87 o 1 0 2 18.55 19.33 0.51 o 2 0 2 698.93 805.53 15.31 o 3 0 2 199.03 202.06 4.93 o 4 0 2 1984.23 1863.83 43.20 o 5 0 2 62.28 66.89 3.54 o -6 1 2 0.01 1.97 0.47 o -5 1 2 866.88 870.85 17.58 o -4 1 2 61.68 60.47 1.45 o -3 1 2 1.03 6.19 0.61 o -2 1 2 734.48 817.00 11.00 o -1 1 2 7637.55 7855.80 154.98 o 0 1 2 1110.42 1209.78 16.11 o 1 1 2 8455.63 8128.53 111.43 o 2 1 2 1026.48 1122.66 15.03 o 3 1 2 3084.79 3063.07 51.39 o 4 1 2 247.64 243.70 4.52 o 5 1 2 640.49 653.22 12.75 o 6 1 2 0.37 2.57 0.69 o -6 2 2 1.98 4.72 0.88 o -5 2 2 1011.83 1006.55 20.00 o -4 2 2 202.39 184.30 3.60 o -3 2 2 2048.94 2068.07 27.60 o -2 2 2 1595.89 1749.15 23.35 o -1 2 2 1091.20 1028.20 13.74 o 0 2 2 323.42 318.15 4.32 o 1 2 2 973.55 943.45 12.63 o 2 2 2 522.04 529.26 7.72 o 3 2 2 1296.78 1233.80 21.09 o 4 2 2 59.88 63.26 1.34 o 5 2 2 496.12 485.09 11.09 o -5 3 2 113.90 111.25 2.80 o -4 3 2 202.31 201.07 3.87 o -3 3 2 28.99 32.30 0.76 o -2 3 2 4673.42 4772.78 63.44 o -1 3 2 34.43 25.76 0.56 o 0 3 2 6779.52 6729.76 103.62 o 1 3 2 809.47 871.91 11.70 o 2 3 2 3408.44 3399.06 48.48 o 3 3 2 928.64 940.39 13.64 o 4 3 2 2039.02 1967.93 30.39 o 5 3 2 15.81 19.55 0.77 o -5 4 2 205.55 221.05 5.96 o -4 4 2 3781.07 3792.73 64.59 o -3 4 2 11.52 16.42 0.98 o -2 4 2 2398.84 2299.99 35.41 o -1 4 2 3366.86 3632.59 51.44 o 0 4 2 2495.34 2332.24 33.10 o 1 4 2 1715.36 1760.41 23.50 o 2 4 2 4702.22 4498.13 118.05 o 3 4 2 415.95 389.00 6.91 o 4 4 2 651.38 650.26 11.32 o 5 4 2 174.06 177.10 3.56 o -5 5 2 55.79 64.84 2.20 o -4 5 2 74.07 78.33 1.84 o -3 5 2 276.66 276.15 4.66 o -2 5 2 731.61 749.53 11.80 o -1 5 2 675.01 727.64 10.53 o 0 5 2 300.95 292.14 4.37 o 2 5 2 1145.10 1105.91 18.88 o 3 5 2 428.58 405.27 7.23 o 4 5 2 430.23 431.27 7.76 o 5 5 2 345.89 356.92 6.63 o -5 6 2 1236.62 1252.60 47.91 o -4 6 2 503.73 509.40 9.30 o -3 6 2 1318.83 1280.41 20.07 o -2 6 2 7.17 13.27 1.00 o -1 6 2 2874.23 2840.43 40.37 o 0 6 2 884.34 912.74 13.17 o 1 6 2 2884.45 2889.60 49.25 o 2 6 2 1022.46 984.66 16.82 o 3 6 2 819.44 815.16 14.10 o 4 6 2 297.95 278.92 5.28 o 5 6 2 240.51 239.27 5.35 o -4 7 2 91.88 97.30 2.30 o -3 7 2 562.28 563.51 9.18 o -2 7 2 136.03 125.20 2.36 o -1 7 2 947.82 937.63 16.13 o 0 7 2 2.44 4.89 0.47 o 1 7 2 3468.15 3423.76 57.62 o 2 7 2 30.07 30.16 1.97 o 3 7 2 369.89 368.92 6.75 o 4 7 2 0.63 3.30 0.70 o -4 8 2 124.41 130.95 4.66 o -3 8 2 49.85 49.91 1.46 o -2 8 2 995.19 982.90 18.77 o -1 8 2 99.46 90.11 2.03 o 0 8 2 766.95 759.82 13.24 o 1 8 2 179.92 174.02 3.70 o 2 8 2 496.01 485.19 9.69 o 3 8 2 130.40 122.69 3.03 o 4 8 2 71.84 79.28 3.11 o -3 9 2 236.12 232.69 5.28 o -2 9 2 414.87 422.89 7.77 o -1 9 2 18.85 19.09 0.75 o 0 9 2 700.61 686.72 13.66 o 1 9 2 83.55 77.58 2.39 o 2 9 2 255.50 245.41 6.18 o 3 9 2 25.02 27.59 1.14 o -2 10 2 12.35 18.12 0.88 o -1 10 2 189.03 184.61 4.31 o 0 10 2 33.70 38.66 3.08 o 1 10 2 138.39 138.80 3.38 o 2 10 2 48.25 51.62 3.05 o -6 1 3 418.53 442.15 10.95 o -5 1 3 447.10 469.08 9.81 o -4 1 3 1806.61 1841.64 29.07 o -3 1 3 4569.06 4522.63 68.68 o -2 1 3 6651.59 6777.96 89.96 o -1 1 3 7375.43 7529.72 116.68 o 0 1 3 3017.01 2870.71 44.23 o 1 1 3 6340.81 6152.22 86.62 o 2 1 3 7097.11 7025.23 93.20 o 3 1 3 2426.04 2323.51 33.26 o 4 1 3 2508.56 2486.12 41.50 o 5 1 3 1263.65 1279.47 24.37 o 6 1 3 142.03 154.25 4.23 o -6 2 3 126.81 127.04 3.83 o -5 2 3 24.35 26.15 1.03 o -4 2 3 158.54 152.81 3.09 o -3 2 3 14.80 16.78 0.52 o -2 2 3 1.74 4.17 0.61 o -1 2 3 5475.63 5851.83 77.57 o 0 2 3 318.24 348.49 4.75 o 1 2 3 2209.63 2544.52 33.88 o 2 2 3 38.17 59.82 0.96 o 3 2 3 42.69 34.34 0.88 o 4 2 3 122.23 108.19 2.40 o 5 2 3 18.06 18.11 1.20 o 6 2 3 6.35 11.22 1.95 o -6 3 3 141.85 142.64 7.21 o -5 3 3 177.85 174.27 4.06 o -4 3 3 97.03 98.76 2.45 o -3 3 3 108.34 110.43 2.52 o -2 3 3 934.21 991.98 13.36 o -1 3 3 390.26 407.23 5.57 o 0 3 3 156.83 164.30 2.34 o 1 3 3 854.61 893.33 12.01 o 2 3 3 280.96 280.87 4.24 o 3 3 3 561.78 565.11 8.98 o 4 3 3 48.57 46.34 1.10 o 5 3 3 29.99 33.43 1.38 o -5 4 3 51.06 51.85 1.63 o -4 4 3 5.94 14.51 2.87 o -3 4 3 20.75 21.72 0.83 o -2 4 3 401.97 312.99 13.25 o -1 4 3 304.49 338.20 5.00 o 0 4 3 655.72 700.06 9.47 o 1 4 3 192.92 182.76 2.79 o 2 4 3 6.00 10.87 0.47 o 3 4 3 93.74 83.32 2.18 o 4 4 3 6.94 10.12 1.10 o 5 4 3 110.42 107.02 2.66 o -5 5 3 128.68 125.68 4.94 o -4 5 3 2.65 6.15 0.70 o -3 5 3 30.18 28.66 1.05 o -2 5 3 938.45 912.73 14.29 o -1 5 3 5.76 8.45 0.76 o 0 5 3 1857.03 1898.19 68.67 o 1 5 3 258.30 260.92 4.74 o 2 5 3 380.47 342.35 6.13 o 3 5 3 21.48 22.28 0.84 o 4 5 3 8.74 13.63 0.80 o 5 5 3 1.96 6.84 1.09 o -4 6 3 21.03 21.53 0.93 o -3 6 3 7.48 12.92 0.78 o -2 6 3 278.70 276.32 4.64 o -1 6 3 167.11 174.33 3.01 o 0 6 3 308.70 315.00 4.75 o 1 6 3 339.10 339.46 6.13 o 2 6 3 140.05 126.03 2.56 o 3 6 3 77.12 66.64 1.61 o 4 6 3 53.53 51.74 1.77 o 5 6 3 22.45 22.24 1.38 o -4 7 3 108.02 104.81 2.78 o -3 7 3 35.66 33.77 1.18 o -2 7 3 250.82 257.23 4.41 o -1 7 3 234.46 236.08 4.33 o 0 7 3 139.99 137.46 3.51 o 1 7 3 672.13 682.08 13.19 o 2 7 3 198.82 189.94 4.13 o 3 7 3 29.36 32.30 1.14 o 4 7 3 67.19 62.91 1.66 o -4 8 3 143.64 148.98 6.05 o -3 8 3 41.81 42.20 1.28 o -2 8 3 77.51 76.17 1.80 o -1 8 3 770.52 792.85 13.81 o 0 8 3 161.24 166.91 3.30 o 1 8 3 0.57 2.48 0.42 o 2 8 3 72.54 69.00 1.93 o 3 8 3 40.60 41.19 2.06 o -3 9 3 703.07 712.82 14.45 o -2 9 3 1015.65 1057.87 18.33 o -1 9 3 925.82 955.47 18.69 o 0 9 3 411.36 421.90 9.87 o 1 9 3 1073.14 1085.50 20.84 o 2 9 3 1183.81 1185.56 22.69 o -2 10 3 115.35 118.03 3.81 o -1 10 3 98.34 105.77 2.76 o 0 10 3 152.59 148.32 4.13 o 1 10 3 94.98 91.57 4.62 o -6 0 4 1.61 5.98 1.46 o -5 0 4 392.96 392.97 11.90 o -4 0 4 47.38 71.85 7.87 o -3 0 4 1139.00 1118.31 25.15 o -2 0 4 778.69 824.57 18.56 o -1 0 4 1003.97 1145.46 25.57 o 0 0 4 13.18 16.99 0.70 o 1 0 4 1818.44 1955.70 36.86 o 2 0 4 210.56 244.59 4.84 o 3 0 4 3152.59 3162.08 67.76 o 4 0 4 397.75 385.16 10.94 o 5 0 4 347.56 363.13 10.65 o -6 1 4 720.13 767.47 22.42 o -5 1 4 522.43 535.18 9.86 o -4 1 4 2218.23 2256.20 35.58 o -3 1 4 4.00 6.94 0.46 o -2 1 4 1066.28 1021.15 14.79 o -1 1 4 1378.77 1565.49 20.88 o 0 1 4 5566.17 5529.65 95.73 o 1 1 4 1827.46 2047.45 28.99 o 2 1 4 779.35 721.22 9.75 o 3 1 4 248.95 244.08 4.05 o 4 1 4 476.42 444.48 8.83 o 5 1 4 17.52 31.23 2.20 o -6 2 4 280.10 287.54 13.08 o -5 2 4 69.40 68.53 1.97 o -4 2 4 281.64 282.68 6.07 o -3 2 4 634.31 638.65 10.35 o -2 2 4 1750.97 1786.79 23.90 o -1 2 4 138.02 139.47 2.02 o 0 2 4 303.76 245.24 3.42 o 1 2 4 280.53 300.75 4.43 o 2 2 4 4853.97 4858.92 73.40 o 3 2 4 31.10 33.80 1.21 o 4 2 4 1165.00 1170.29 19.83 o 5 2 4 37.50 42.43 1.39 o -5 3 4 1162.97 1189.28 23.68 o -3 3 4 3713.48 3681.06 56.92 o -2 3 4 790.37 829.47 11.21 o -1 3 4 2271.18 2217.10 29.56 o 0 3 4 1803.54 1920.34 25.62 o 1 3 4 3475.31 3466.34 46.13 o 2 3 4 378.45 356.35 8.11 o 3 3 4 779.05 739.99 11.66 o 4 3 4 39.26 38.01 0.96 o 5 3 4 609.43 612.35 13.93 o -5 4 4 368.20 373.18 8.01 o -4 4 4 764.66 741.30 14.95 o -3 4 4 562.30 554.59 11.24 o -2 4 4 195.73 183.66 4.54 o -1 4 4 6068.60 6085.10 86.10 o 0 4 4 2268.09 2335.09 31.14 o 1 4 4 2838.74 2778.29 36.97 o 2 4 4 115.37 108.00 2.16 o 3 4 4 2422.38 2406.34 37.05 o 4 4 4 244.04 238.81 4.54 o 5 4 4 1756.66 1829.07 34.28 o -5 5 4 134.43 138.79 3.49 o -4 5 4 377.05 358.80 7.66 o -3 5 4 981.62 928.61 16.30 o -2 5 4 592.51 554.46 8.95 o -1 5 4 446.45 424.33 17.67 o 0 5 4 335.97 332.18 6.09 o 1 5 4 296.67 280.59 5.07 o 2 5 4 289.30 291.66 5.27 o 3 5 4 128.49 124.12 2.87 o 4 5 4 81.99 82.05 2.53 o 5 5 4 97.18 100.82 4.49 o -5 6 4 192.43 189.85 9.16 o -4 6 4 901.34 907.88 18.27 o -3 6 4 107.84 99.44 2.26 o -2 6 4 802.26 802.87 14.13 o -1 6 4 1458.01 1430.16 20.53 o 0 6 4 4242.95 4288.21 66.20 o 1 6 4 152.79 157.79 3.43 o 2 6 4 1083.87 1055.02 20.05 o 3 6 4 65.15 62.40 1.75 o 4 6 4 1830.67 1871.90 35.29 o -4 7 4 772.70 803.93 16.36 o -3 7 4 11.92 16.61 0.81 o -2 7 4 542.58 520.33 9.39 o -1 7 4 14.00 14.96 1.01 o 0 7 4 2511.45 2474.64 53.83 o 1 7 4 0.11 15.67 2.32 o 2 7 4 1173.91 1153.83 21.97 o 3 7 4 3.74 9.10 3.54 o 4 7 4 132.57 130.12 3.22 o -4 8 4 3.30 8.91 1.95 o -3 8 4 563.42 568.40 10.40 o -2 8 4 317.40 299.06 5.70 o -1 8 4 398.95 415.89 7.52 o 0 8 4 8.61 13.13 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