#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/10/2011036.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_2011036_Fobs loop_ _publ_author_name 'Schulze-Matth\"ai, Kerstin' 'Bendig, J\"urgen' 'Neubauer, Petra' 'Ziemer, Burkhard' _publ_section_title ; Dimethylphenylsulfonium trifluoromethanesulfonate and methyldiphenylsulfonium trifluoromethanesulfonate ; _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first e257 _journal_page_last e258 _journal_volume 56 _journal_year 2000 _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 113.552 _cell_angle_gamma 90.000 _cell_length_a 12.5122 _cell_length_b 9.0284 _cell_length_c 15.3932 _exptl_crystal_F_000 720.00 _reflns_d_resolution_high 0.7819 _[local]_cod_data_source_file qa0284IIsup3.hkl _[local]_cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' schulue' _shelx_refln_list_code 4 _shelx_f_calc_maximum 186.03 _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 0 979.25 916.48 19.47 o 5 0 0 496.15 453.68 8.95 o 6 0 0 14316.48 13713.41 185.15 o 7 0 0 646.25 609.72 8.79 o 8 0 0 1672.90 1498.43 18.78 o 9 0 0 932.64 922.06 5.59 o 10 0 0 0.23 1.09 1.73 o 11 0 0 194.33 189.93 3.04 o 12 0 0 645.89 687.27 7.02 o 13 0 0 67.05 70.28 2.45 o 14 0 0 234.41 274.86 4.40 o 1 1 0 3141.72 3245.39 67.15 o 2 1 0 1818.78 1773.16 29.27 o 3 1 0 94.35 94.46 1.38 o 4 1 0 2.59 5.07 0.67 o 5 1 0 531.07 633.86 6.18 o 6 1 0 1995.65 1938.25 13.36 o 7 1 0 3.75 5.42 1.28 o 8 1 0 1635.90 1594.69 13.81 o 9 1 0 903.16 924.54 8.37 o 10 1 0 12.83 14.66 1.48 o 11 1 0 258.72 257.14 3.47 o 12 1 0 315.93 310.38 4.03 o 13 1 0 55.74 68.99 4.99 o 14 1 0 147.18 147.95 4.44 o 0 2 0 6955.01 7069.59 70.31 o 1 2 0 4183.54 4394.00 56.36 o 2 2 0 832.18 898.43 20.27 o 3 2 0 3774.75 3919.37 82.50 o 4 2 0 153.81 181.67 12.81 o 5 2 0 3594.60 3662.09 69.85 o 6 2 0 93.65 108.62 3.49 o 7 2 0 19.61 15.44 1.20 o 8 2 0 31.45 41.54 3.46 o 9 2 0 87.36 113.86 2.15 o 10 2 0 0.07 2.50 1.12 o 11 2 0 92.34 94.16 3.30 o 12 2 0 4.18 3.24 1.52 o 13 2 0 40.52 45.51 4.64 o 14 2 0 8.20 13.29 1.78 o 1 3 0 166.61 145.19 3.06 o 2 3 0 1149.12 1007.25 22.07 o 3 3 0 1364.75 1384.50 20.27 o 4 3 0 3532.61 3572.79 57.60 o 5 3 0 96.57 93.98 1.53 o 6 3 0 2.87 2.96 2.01 o 7 3 0 926.61 837.62 17.99 o 8 3 0 1379.64 1300.81 15.88 o 9 3 0 153.23 132.81 5.03 o 10 3 0 157.06 167.59 2.77 o 11 3 0 0.56 2.87 1.24 o 12 3 0 27.58 29.34 1.90 o 13 3 0 10.13 14.51 4.84 o 14 3 0 5.51 8.96 2.09 o 0 4 0 4894.72 5021.62 19.25 o 1 4 0 0.03 3.59 2.02 o 2 4 0 0.80 0.39 0.68 o 3 4 0 7.48 13.59 1.00 o 4 4 0 851.19 832.95 9.08 o 5 4 0 94.19 92.95 1.63 o 6 4 0 261.00 263.28 2.70 o 7 4 0 167.00 147.14 2.26 o 8 4 0 9.10 9.59 1.15 o 9 4 0 63.33 54.29 1.80 o 10 4 0 1.79 6.24 3.10 o 11 4 0 86.94 84.41 2.31 o 12 4 0 0.60 0.32 1.46 o 13 4 0 2.46 3.01 1.56 o 1 5 0 8821.77 9023.09 31.84 o 2 5 0 552.57 516.19 7.25 o 3 5 0 60.87 52.26 4.54 o 4 5 0 2199.43 2225.73 8.39 o 5 5 0 693.29 666.24 6.87 o 6 5 0 2.35 1.36 1.20 o 7 5 0 576.43 551.43 5.41 o 8 5 0 315.33 310.02 5.64 o 9 5 0 231.96 220.83 3.23 o 10 5 0 94.36 95.63 2.41 o 11 5 0 4.78 6.16 2.14 o 12 5 0 4.65 4.77 1.60 o 13 5 0 131.54 137.54 3.29 o 0 6 0 192.94 207.85 3.38 o 1 6 0 162.44 156.88 2.98 o 2 6 0 177.78 197.16 3.38 o 3 6 0 904.93 878.83 7.02 o 4 6 0 13.71 11.12 1.60 o 5 6 0 167.26 156.76 3.41 o 6 6 0 35.94 39.98 2.23 o 7 6 0 9.22 12.45 1.81 o 8 6 0 3.33 0.51 1.76 o 9 6 0 11.99 11.30 2.07 o 10 6 0 28.40 28.84 2.58 o 11 6 0 141.82 137.35 4.34 o 12 6 0 28.92 30.46 3.19 o 1 7 0 441.29 413.53 5.20 o 2 7 0 17.96 29.15 1.97 o 3 7 0 579.45 554.39 6.24 o 4 7 0 491.13 498.14 6.07 o 5 7 0 456.11 441.82 5.91 o 6 7 0 651.84 627.29 7.22 o 7 7 0 15.70 16.76 2.05 o 8 7 0 26.02 28.57 2.50 o 9 7 0 131.35 130.54 4.04 o 10 7 0 63.67 74.89 3.51 o 11 7 0 46.33 52.70 3.54 o 0 8 0 2304.50 2282.23 13.16 o 1 8 0 506.37 520.96 6.39 o 2 8 0 911.48 902.34 8.40 o 3 8 0 1857.15 1869.58 12.31 o 4 8 0 138.57 145.96 3.75 o 5 8 0 1072.00 1040.67 9.55 o 6 8 0 885.74 846.15 9.01 o 7 8 0 74.82 75.34 3.25 o 8 8 0 566.82 540.71 7.65 o 9 8 0 702.91 665.86 8.82 o 10 8 0 3.17 1.49 2.58 o 1 9 0 50.18 50.01 2.66 o 2 9 0 0.26 3.80 1.68 o 3 9 0 0.52 2.71 1.73 o 4 9 0 71.17 71.17 3.09 o 5 9 0 22.52 28.46 2.39 o 6 9 0 4.86 7.55 2.13 o 7 9 0 3.44 4.28 2.18 o 8 9 0 50.78 43.81 3.27 o 9 9 0 34.01 33.14 3.22 o 0 10 0 9.77 12.02 1.97 o 1 10 0 4.94 2.05 1.86 o 2 10 0 1.24 1.01 1.89 o 3 10 0 10.28 10.40 2.15 o 4 10 0 24.26 21.23 2.42 o 5 10 0 0.42 2.61 2.07 o 6 10 0 33.35 28.60 2.85 o 7 10 0 63.27 68.50 3.62 o 1 11 0 84.81 84.89 3.64 o 2 11 0 36.73 25.24 2.69 o 3 11 0 5.14 -2.23 2.23 o 4 11 0 160.77 139.43 4.66 o -14 1 1 0.61 0.64 1.89 o -13 1 1 226.83 228.66 3.69 o -12 1 1 122.22 127.49 2.73 o -11 1 1 0.42 2.00 1.20 o -10 1 1 142.51 136.97 2.48 o -9 1 1 384.54 348.24 9.40 o -8 1 1 247.42 236.36 4.95 o -7 1 1 238.59 229.18 6.68 o -6 1 1 2602.83 2578.15 73.08 o -5 1 1 36.12 47.35 2.55 o -4 1 1 2110.81 2106.87 52.31 o -3 1 1 1869.46 1827.54 25.40 o -2 1 1 1860.95 1941.32 11.23 o -1 1 1 455.77 485.61 12.72 o 0 1 1 2489.24 2569.06 151.42 o 1 1 1 716.47 696.17 23.33 o 2 1 1 2405.02 2186.19 53.70 o 3 1 1 5276.48 5133.68 55.80 o 4 1 1 74.40 64.73 1.16 o 5 1 1 149.75 151.56 1.78 o 6 1 1 329.73 327.61 5.89 o 7 1 1 582.82 572.08 17.48 o 8 1 1 1810.29 1778.31 24.93 o 9 1 1 49.88 46.94 1.63 o 10 1 1 872.28 809.80 5.68 o 11 1 1 514.08 490.65 10.24 o 12 1 1 160.97 180.01 3.25 o 13 1 1 288.94 284.31 4.90 o 14 1 1 188.83 187.13 3.72 o -14 2 1 328.46 339.28 4.68 o -13 2 1 0.01 -2.92 5.16 o -12 2 1 486.85 516.64 5.21 o -11 2 1 88.75 93.47 2.29 o -10 2 1 15.24 7.23 1.17 o -9 2 1 867.90 859.47 17.69 o -8 2 1 41.79 39.60 1.85 o -7 2 1 0.08 -0.70 0.78 o -6 2 1 1279.02 1212.77 19.86 o -5 2 1 53.48 66.74 2.10 o -4 2 1 5273.08 5216.00 33.80 o -3 2 1 3635.63 3721.06 44.56 o -2 2 1 1792.47 1711.58 4.32 o -1 2 1 14346.74 14342.68 183.75 o 0 2 1 1015.53 1096.89 36.52 o 1 2 1 2800.16 2873.12 105.07 o 2 2 1 2337.29 2324.50 83.49 o 3 2 1 7274.95 7025.70 139.75 o 4 2 1 314.72 339.50 11.75 o 5 2 1 4690.90 4458.00 52.20 o 6 2 1 862.97 831.40 7.37 o 7 2 1 4.20 9.11 1.00 o 8 2 1 670.90 669.75 9.72 o 9 2 1 338.45 350.87 3.62 o 10 2 1 136.82 122.62 2.44 o 11 2 1 190.09 196.89 7.01 o 12 2 1 241.06 233.94 5.08 o 13 2 1 115.53 122.16 3.06 o 14 2 1 83.61 83.62 2.83 o -14 3 1 42.25 43.90 2.81 o -13 3 1 270.55 273.14 13.71 o -12 3 1 1.59 0.32 3.96 o -11 3 1 108.63 118.32 2.67 o -10 3 1 173.83 161.92 2.68 o -9 3 1 7.69 13.12 2.57 o -8 3 1 233.26 217.16 2.71 o -7 3 1 2.86 10.61 0.96 o -6 3 1 36.38 37.02 2.02 o -5 3 1 3951.47 3901.02 38.15 o -4 3 1 2152.06 2407.30 32.62 o -3 3 1 4703.10 4973.86 14.74 o -2 3 1 41.73 25.57 0.84 o -1 3 1 1637.82 1731.03 22.08 o 0 3 1 8831.62 8988.39 166.52 o 1 3 1 1730.15 1716.17 47.39 o 2 3 1 382.88 366.11 13.57 o 3 3 1 1920.71 1923.36 8.85 o 4 3 1 1337.69 1162.51 6.77 o 5 3 1 125.44 126.22 1.75 o 6 3 1 836.98 808.59 8.77 o 7 3 1 336.41 319.95 3.07 o 8 3 1 0.08 4.93 1.08 o 9 3 1 1067.64 1071.84 11.40 o 10 3 1 0.38 -1.12 1.12 o 11 3 1 7.82 5.10 1.85 o 12 3 1 240.72 261.33 3.97 o 13 3 1 12.37 12.02 5.89 o -14 4 1 8.62 12.08 1.77 o -13 4 1 18.82 16.62 3.03 o -12 4 1 1.16 1.07 1.32 o -11 4 1 75.84 76.61 4.35 o -10 4 1 167.86 164.80 2.79 o -9 4 1 26.02 30.18 5.19 o -8 4 1 140.66 128.90 3.69 o -7 4 1 421.67 411.98 4.73 o -6 4 1 11.07 9.99 3.50 o -5 4 1 855.94 806.20 24.13 o -4 4 1 469.76 498.50 3.25 o -3 4 1 83.89 85.18 2.47 o -2 4 1 616.23 626.86 8.94 o -1 4 1 661.20 623.01 3.24 o 0 4 1 67.35 67.88 1.33 o 1 4 1 449.17 440.70 9.45 o 2 4 1 14.21 5.58 1.57 o 3 4 1 780.23 804.13 7.18 o 4 4 1 566.54 519.87 4.17 o 5 4 1 25.36 29.43 1.14 o 6 4 1 198.94 181.27 2.33 o 7 4 1 896.34 829.44 9.29 o 8 4 1 180.57 196.63 3.05 o 9 4 1 822.26 818.21 5.79 o 10 4 1 149.48 151.19 5.02 o 11 4 1 14.92 14.62 1.55 o 12 4 1 280.18 281.54 4.22 o 13 4 1 84.55 99.66 2.90 o -13 5 1 106.59 129.38 4.52 o -12 5 1 64.29 60.58 3.35 o -11 5 1 107.72 101.53 2.61 o -10 5 1 543.13 551.25 7.85 o -9 5 1 23.96 23.88 4.63 o -8 5 1 424.66 429.51 3.99 o -7 5 1 153.43 151.41 2.35 o -6 5 1 2.99 1.44 0.90 o -5 5 1 1078.26 1036.13 27.77 o -4 5 1 1543.07 1456.17 32.96 o -3 5 1 733.23 739.73 12.62 o -2 5 1 1797.17 1704.63 29.71 o -1 5 1 22.39 39.21 2.06 o 0 5 1 37.02 35.04 1.13 o 1 5 1 440.32 395.61 2.96 o 2 5 1 143.13 133.29 5.07 o 3 5 1 776.05 738.81 4.22 o 4 5 1 670.63 701.88 4.30 o 5 5 1 806.81 811.38 4.82 o 6 5 1 719.67 718.95 4.83 o 7 5 1 174.70 180.85 2.67 o 8 5 1 191.31 174.65 3.91 o 9 5 1 226.27 237.14 3.40 o 10 5 1 308.49 305.07 4.05 o 11 5 1 151.06 161.62 5.28 o 12 5 1 84.61 77.64 2.59 o -12 6 1 287.90 291.09 6.10 o -11 6 1 142.37 161.14 4.55 o -10 6 1 18.88 20.75 2.37 o -9 6 1 831.02 808.17 8.64 o -8 6 1 332.27 317.94 5.19 o -7 6 1 71.37 68.22 2.66 o -6 6 1 1642.42 1569.92 10.35 o -5 6 1 1217.82 1171.70 8.52 o -4 6 1 487.33 491.10 5.41 o -3 6 1 3098.19 2976.64 13.22 o -2 6 1 40.65 45.86 1.97 o -1 6 1 45.26 34.77 1.84 o 0 6 1 839.23 801.94 6.43 o 1 6 1 131.97 136.85 2.85 o 2 6 1 1694.35 1594.26 9.45 o 3 6 1 1497.75 1544.71 9.60 o 4 6 1 530.94 534.51 5.86 o 5 6 1 850.15 845.71 7.58 o 6 6 1 281.39 256.44 4.55 o 7 6 1 13.22 14.68 1.81 o 8 6 1 248.26 251.14 4.82 o 9 6 1 435.61 425.86 6.52 o 10 6 1 1.27 4.18 2.13 o 11 6 1 7.19 5.80 2.18 o 12 6 1 18.77 17.53 2.66 o -11 7 1 62.50 61.35 3.38 o -10 7 1 150.62 147.28 4.36 o -9 7 1 18.30 14.71 2.23 o -8 7 1 15.31 13.30 2.02 o -7 7 1 35.67 40.91 2.39 o -6 7 1 196.86 209.83 4.29 o -5 7 1 693.07 656.74 7.04 o -4 7 1 50.48 54.00 2.42 o -3 7 1 107.03 93.88 2.95 o -2 7 1 203.34 206.50 3.75 o -1 7 1 1006.75 1043.16 8.46 o 0 7 1 432.25 395.13 5.11 o 1 7 1 100.52 107.68 2.95 o 2 7 1 2600.21 2558.39 13.23 o 3 7 1 1067.19 1010.49 8.44 o 4 7 1 388.09 366.15 5.35 o 5 7 1 631.72 597.59 6.88 o 6 7 1 221.27 211.20 4.37 o 7 7 1 14.37 16.52 2.07 o 8 7 1 533.08 521.09 7.22 o 9 7 1 99.79 100.20 3.72 o 10 7 1 271.81 278.65 5.94 o 11 7 1 202.35 201.45 5.32 o -10 8 1 28.85 24.21 2.79 o -9 8 1 104.94 99.61 3.96 o -8 8 1 237.08 230.86 5.22 o -7 8 1 240.16 234.89 5.19 o -6 8 1 425.95 428.68 6.34 o -5 8 1 285.74 261.37 4.90 o -4 8 1 12.85 4.92 1.86 o -3 8 1 588.13 581.11 6.80 o -2 8 1 845.13 825.34 7.95 o -1 8 1 115.72 98.93 3.22 o 0 8 1 197.97 193.95 4.05 o 1 8 1 95.33 100.15 3.11 o 2 8 1 0.30 1.49 1.73 o 3 8 1 5.38 2.69 1.89 o 4 8 1 286.72 288.77 5.16 o 5 8 1 10.97 13.41 2.07 o 6 8 1 2.87 1.06 1.86 o 7 8 1 15.70 15.80 2.26 o 8 8 1 200.56 200.90 5.00 o 9 8 1 65.40 63.93 3.43 o 10 8 1 11.65 3.96 2.47 o -9 9 1 43.42 40.73 3.30 o -8 9 1 6.46 3.03 2.45 o -7 9 1 4.43 4.15 2.23 o -6 9 1 206.19 197.39 4.87 o -5 9 1 56.00 46.32 2.87 o -4 9 1 67.38 67.87 3.03 o -3 9 1 11.48 6.92 1.81 o -2 9 1 84.24 76.84 3.09 o -1 9 1 70.60 61.83 2.79 o 0 9 1 13.23 13.11 1.84 o 1 9 1 143.03 123.10 3.59 o 2 9 1 131.47 133.76 3.75 o 3 9 1 2.69 4.55 1.81 o 4 9 1 359.59 344.45 5.94 o 5 9 1 29.90 26.15 2.47 o 6 9 1 52.29 43.50 2.93 o 7 9 1 14.44 15.59 2.50 o 8 9 1 105.97 102.11 4.12 o -7 10 1 153.12 148.77 4.68 o -6 10 1 319.41 338.71 6.58 o -5 10 1 166.73 168.34 4.74 o -4 10 1 35.06 37.08 3.03 o -3 10 1 284.55 283.73 5.70 o -2 10 1 72.98 71.67 3.25 o -1 10 1 76.31 79.44 3.35 o 0 10 1 62.94 72.36 3.11 o 1 10 1 6.51 6.01 1.92 o 2 10 1 126.31 114.20 3.91 o 3 10 1 237.69 242.94 5.32 o 4 10 1 0.46 2.47 2.13 o 5 10 1 212.54 202.76 5.30 o 6 10 1 90.71 91.41 3.86 o -4 11 1 139.72 128.04 4.60 o -3 11 1 10.41 10.43 2.34 o -2 11 1 59.72 61.37 3.27 o -1 11 1 6.51 7.45 2.10 o 0 11 1 98.68 97.16 3.83 o 1 11 1 63.70 58.42 3.38 o 2 11 1 2.00 4.15 2.26 o 3 11 1 188.46 181.41 5.11 o 4 11 1 293.95 272.40 6.36 o -15 0 2 437.24 496.45 15.43 o -14 0 2 367.57 373.54 5.15 o -13 0 2 124.67 130.49 3.88 o -12 0 2 423.21 463.82 19.08 o -11 0 2 1852.62 1788.70 8.67 o -10 0 2 62.36 59.60 1.73 o -9 0 2 1190.52 1211.38 23.82 o -8 0 2 335.35 346.87 3.56 o -7 0 2 235.68 265.65 8.61 o -6 0 2 6731.19 6865.36 109.61 o -5 0 2 3134.70 3252.83 64.94 o -4 0 2 396.07 431.71 10.20 o -3 0 2 4650.87 4301.92 114.57 o -2 0 2 2868.99 2878.00 62.23 o -1 0 2 2757.16 3227.84 63.91 o 0 0 2 1142.55 1068.55 10.27 o 1 0 2 5827.16 5450.59 79.89 o 2 0 2 11831.25 10537.59 25.28 o 3 0 2 4457.73 4278.55 35.59 o 4 0 2 208.52 229.24 2.05 o 5 0 2 538.11 644.72 5.51 o 6 0 2 1474.45 1441.46 11.69 o 7 0 2 1085.42 1072.38 5.51 o 8 0 2 54.09 74.07 3.33 o 9 0 2 2029.60 1931.60 8.39 o 10 0 2 127.02 117.84 2.87 o 11 0 2 29.09 37.23 4.71 o 12 0 2 56.46 42.77 2.01 o 13 0 2 20.80 20.41 1.84 o -15 1 2 41.03 44.33 2.50 o -14 1 2 53.60 52.55 3.29 o -13 1 2 2.43 0.91 1.41 o -12 1 2 17.15 24.14 4.46 o -11 1 2 66.35 66.75 1.94 o -10 1 2 38.29 51.32 1.69 o -9 1 2 550.68 566.72 12.49 o -8 1 2 62.61 72.19 1.57 o -7 1 2 98.04 102.41 4.11 o -6 1 2 5320.87 5458.43 102.01 o -5 1 2 1754.05 1770.85 19.71 o -4 1 2 9934.68 9709.16 66.87 o -3 1 2 11203.84 11047.58 141.21 o -2 1 2 6180.11 6384.11 36.49 o -1 1 2 6620.07 7114.19 192.13 o 1 1 2 736.01 752.89 14.84 o 2 1 2 5465.10 5159.48 44.65 o 3 1 2 6151.60 5752.15 33.26 o 4 1 2 280.65 269.86 2.52 o 5 1 2 2196.09 2084.74 6.60 o 6 1 2 758.96 692.89 4.68 o 7 1 2 55.98 41.26 1.60 o 8 1 2 1787.32 1704.85 21.00 o 9 1 2 29.06 29.17 2.62 o 10 1 2 0.47 1.45 2.89 o 11 1 2 145.73 155.92 2.92 o 12 1 2 13.56 11.50 1.65 o 13 1 2 62.85 72.71 2.62 o -15 2 2 11.83 13.12 1.94 o -14 2 2 21.49 19.72 1.87 o -13 2 2 0.20 1.34 1.35 o -12 2 2 2.11 -0.18 1.30 o -11 2 2 99.23 100.02 7.98 o -10 2 2 138.35 137.24 2.47 o -9 2 2 275.04 267.83 4.83 o -8 2 2 113.80 108.67 1.92 o -7 2 2 158.32 168.51 7.52 o -6 2 2 495.71 490.87 12.07 o -5 2 2 926.45 873.28 4.28 o -4 2 2 1111.00 1080.77 14.10 o -3 2 2 2550.82 2477.89 5.81 o -2 2 2 8653.30 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