#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:41:46 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180800 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/31/2013168.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_2013168_Fobs loop_ _publ_author_name 'Van Brussel, Erin M.' 'Gossman, William L.' 'Wilson, Scott R.' 'Oldfield, Eric' _publ_section_title ; Hydronium (cycloheptylammonio)methylene-1,1-bisphosphonate (hydronium incadronate) ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o93 _journal_page_last o94 _journal_volume 59 _journal_year 2003 _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 104.196 _cell_angle_gamma 90.000 _cell_length_a 14.1442 _cell_length_b 10.9068 _cell_length_c 9.0519 _exptl_crystal_F_000 648.00 _reflns_d_resolution_high 0.8310 _cod_data_source_file gg1146Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' p47ps in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 129.35 _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 2 0 0 30.41 32.59 5.27 o 3 0 0 480.60 478.38 12.34 o 4 0 0 7582.05 8123.37 277.75 o 5 0 0 2674.26 2442.52 128.71 o 6 0 0 735.57 679.51 28.56 o 7 0 0 7284.11 8613.52 97.19 o 8 0 0 1795.83 1928.75 36.79 o 9 0 0 31.83 30.12 25.43 o 10 0 0 1637.82 1725.98 54.56 o 11 0 0 157.72 152.66 31.77 o 12 0 0 675.74 673.18 42.79 o 13 0 0 207.44 337.08 40.90 o 14 0 0 825.75 924.67 53.99 o 15 0 0 980.69 1156.17 59.91 o 16 0 0 75.49 79.09 47.40 o 1 1 0 5597.07 5898.27 47.57 o 2 1 0 4956.80 4989.56 32.01 o 3 1 0 15350.75 17207.70 98.43 o 4 1 0 3868.78 3853.81 45.59 o 5 1 0 3457.24 3836.69 44.93 o 6 1 0 165.91 193.23 12.10 o 7 1 0 43.31 36.95 12.10 o 8 1 0 906.44 1021.53 29.54 o 9 1 0 767.36 847.81 22.96 o 10 1 0 161.11 108.88 16.46 o 11 1 0 210.70 183.52 18.60 o 12 1 0 39.14 80.98 26.01 o 13 1 0 407.70 441.60 28.56 o 14 1 0 85.98 84.85 27.82 o 15 1 0 52.86 31.68 30.37 o 16 1 0 6.93 36.79 33.58 o 0 2 0 2068.01 2288.55 34.07 o 1 2 0 3373.13 3591.86 29.05 o 2 2 0 308.84 307.04 6.01 o 3 2 0 1217.23 1191.64 16.79 o 4 2 0 6864.91 7714.85 62.05 o 5 2 0 4891.85 5108.56 42.38 o 6 2 0 702.09 744.53 19.50 o 7 2 0 374.07 473.28 13.50 o 8 2 0 307.47 305.97 13.08 o 9 2 0 2480.07 2982.30 54.64 o 10 2 0 1516.82 1715.28 35.47 o 11 2 0 71.16 56.45 18.35 o 12 2 0 26.95 30.04 19.67 o 13 2 0 158.40 152.58 21.81 o 14 2 0 828.00 886.57 37.28 o 15 2 0 250.91 269.27 33.91 o 16 2 0 376.34 436.82 36.46 o 1 3 0 9515.80 9813.55 134.72 o 2 3 0 1967.75 2176.46 20.16 o 3 3 0 1602.63 1678.08 19.34 o 4 3 0 332.49 450.57 10.45 o 5 3 0 2421.31 2771.54 39.91 o 6 3 0 38.58 51.43 9.13 o 7 3 0 16.47 36.21 10.29 o 8 3 0 25.52 13.41 11.27 o 9 3 0 579.85 665.93 17.28 o 10 3 0 39.54 49.79 13.66 o 11 3 0 2867.98 3225.23 76.95 o 12 3 0 57.26 56.78 20.41 o 13 3 0 196.54 195.29 21.89 o 14 3 0 101.21 140.72 24.36 o 15 3 0 22.56 13.50 26.58 o 16 3 0 8.03 8.39 37.36 o 0 4 0 39.13 19.26 6.75 o 1 4 0 114.42 138.91 11.03 o 2 4 0 2683.61 3156.93 24.85 o 3 4 0 286.85 344.16 8.81 o 4 4 0 1921.33 2230.53 31.85 o 5 4 0 65.94 69.70 8.89 o 6 4 0 147.50 154.30 10.04 o 7 4 0 509.72 481.76 13.83 o 8 4 0 1466.10 1528.39 25.18 o 9 4 0 122.88 137.52 13.91 o 10 4 0 390.97 409.34 20.08 o 11 4 0 69.50 81.88 17.36 o 12 4 0 53.19 86.66 21.07 o 13 4 0 209.15 215.70 24.19 o 14 4 0 9.12 -3.54 25.84 o 15 4 0 16.85 56.13 26.58 o 1 5 0 30.09 17.69 9.22 o 2 5 0 539.48 603.72 16.38 o 3 5 0 1282.55 1333.10 15.64 o 4 5 0 424.75 470.81 12.84 o 5 5 0 0.33 -0.25 10.04 o 6 5 0 325.70 322.76 12.18 o 7 5 0 815.26 901.54 20.00 o 8 5 0 49.75 62.46 12.67 o 9 5 0 779.88 867.64 23.04 o 10 5 0 273.38 253.30 18.10 o 11 5 0 7.33 5.76 18.85 o 12 5 0 25.50 38.76 22.88 o 13 5 0 0.02 -23.04 23.04 o 14 5 0 88.39 96.37 26.25 o 15 5 0 21.75 4.28 35.47 o 0 6 0 3.42 -10.12 22.63 o 1 6 0 672.77 812.83 15.88 o 2 6 0 1288.76 1211.14 31.77 o 3 6 0 386.57 325.07 10.20 o 4 6 0 1041.61 1009.19 16.13 o 5 6 0 1430.92 1550.77 22.80 o 6 6 0 34.75 35.88 12.10 o 7 6 0 103.13 89.62 12.67 o 8 6 0 1094.65 1183.16 22.38 o 9 6 0 956.17 1098.56 30.04 o 10 6 0 7.76 25.59 21.07 o 11 6 0 293.60 313.87 26.25 o 12 6 0 995.77 1011.08 67.15 o 13 6 0 226.68 315.68 37.36 o 14 6 0 67.40 62.87 34.56 o 1 7 0 91.60 118.01 19.50 o 2 7 0 7.17 -12.92 18.60 o 3 7 0 322.86 326.05 15.64 o 4 7 0 465.39 528.99 16.13 o 5 7 0 58.79 76.53 13.25 o 6 7 0 64.21 73.65 14.65 o 7 7 0 120.46 131.01 16.21 o 8 7 0 119.19 125.83 17.94 o 9 7 0 14.37 23.95 19.50 o 10 7 0 48.56 31.77 22.71 o 11 7 0 126.47 116.04 25.68 o 12 7 0 12.68 22.55 29.46 o 13 7 0 108.70 100.98 32.18 o 0 8 0 2312.66 2373.15 70.12 o 1 8 0 1709.91 1803.67 59.42 o 2 8 0 1247.20 1434.90 38.10 o 3 8 0 545.93 543.81 20.99 o 4 8 0 1064.08 1127.61 30.37 o 5 8 0 1070.74 1093.05 39.42 o 6 8 0 215.11 235.45 20.82 o 7 8 0 28.53 15.55 20.57 o 8 8 0 26.87 -0.91 23.37 o 9 8 0 267.64 296.35 24.36 o 10 8 0 61.90 68.22 31.44 o 11 8 0 97.85 116.04 27.08 o 12 8 0 108.78 129.29 35.14 o 13 8 0 58.24 -39.75 52.42 o 1 9 0 155.98 130.11 25.68 o 2 9 0 185.11 208.29 26.50 o 3 9 0 238.56 262.36 20.82 o 4 9 0 396.32 417.07 25.76 o 5 9 0 0.73 5.02 21.56 o 6 9 0 434.67 516.07 30.45 o 7 9 0 84.64 71.19 23.70 o 8 9 0 349.60 411.31 26.99 o 9 9 0 93.65 70.44 26.83 o 10 9 0 6.78 40.16 33.99 o 11 9 0 4.41 14.24 37.44 o 12 9 0 0.13 -52.01 52.01 o 0 10 0 7.67 6.09 39.17 o 1 10 0 13.17 6.83 29.87 o 2 10 0 0.76 25.92 28.89 o 3 10 0 0.65 -9.46 22.71 o 4 10 0 341.88 366.21 24.61 o 5 10 0 199.49 232.65 23.70 o 6 10 0 15.05 32.10 25.35 o 7 10 0 145.34 141.22 25.51 o 8 10 0 7.69 17.36 26.75 o 9 10 0 20.60 -1.23 36.87 o 10 10 0 0.38 -25.26 37.36 o 1 11 0 122.03 146.49 32.51 o 2 11 0 166.42 170.10 32.92 o 3 11 0 15.91 -13.91 26.25 o 4 11 0 63.99 39.75 26.58 o 5 11 0 1.71 6.67 27.16 o 6 11 0 29.58 12.10 27.65 o 7 11 0 29.64 84.19 38.35 o 8 11 0 10.50 -10.04 40.49 o 9 11 0 1.46 10.86 59.83 o 0 12 0 17.77 -18.76 52.67 o 1 12 0 0.85 -7.41 38.43 o 2 12 0 72.20 20.90 36.87 o 3 12 0 406.31 454.52 56.37 o 4 12 0 262.33 249.03 38.93 o 5 12 0 115.99 164.67 44.11 o 6 12 0 1.40 12.26 44.77 o 1 13 0 41.95 6.25 42.88 o 2 13 0 105.99 75.38 45.02 o -16 1 1 27.51 28.89 35.06 o -15 1 1 26.29 67.89 30.20 o -14 1 1 2.69 14.65 27.24 o -13 1 1 37.89 35.88 25.02 o -12 1 1 23.30 5.60 23.29 o -11 1 1 0.60 15.14 21.40 o -10 1 1 901.73 993.06 30.28 o -9 1 1 68.04 109.86 18.52 o -8 1 1 758.07 798.76 21.07 o -7 1 1 133.56 144.76 11.93 o -6 1 1 1249.85 1357.05 27.90 o -5 1 1 340.34 358.56 10.45 o -4 1 1 657.84 668.81 13.58 o -3 1 1 1600.03 1533.74 19.92 o -2 1 1 158.32 156.36 4.69 o -1 1 1 5273.12 4702.93 78.67 o 0 1 1 1178.23 935.94 10.12 o 1 1 1 1806.21 1328.33 24.28 o 2 1 1 5372.12 5504.57 52.83 o 3 1 1 4045.11 4252.44 33.49 o 4 1 1 3036.89 3268.11 45.84 o 5 1 1 269.01 254.70 8.89 o 6 1 1 1852.46 2070.71 80.65 o 7 1 1 29.96 56.45 12.34 o 8 1 1 293.32 290.50 13.74 o 9 1 1 39.96 82.54 15.31 o 10 1 1 1276.44 1206.78 32.75 o 11 1 1 181.01 149.53 18.93 o 12 1 1 77.43 66.49 19.59 o 13 1 1 14.46 55.71 27.08 o 14 1 1 2.61 -15.88 29.87 o 15 1 1 0.79 3.13 33.33 o -16 2 1 133.97 153.48 34.32 o -15 2 1 42.85 40.98 32.01 o -14 2 1 11.23 -9.38 27.82 o -13 2 1 62.88 33.82 25.76 o -12 2 1 59.53 58.76 23.95 o -11 2 1 7.42 -6.09 18.10 o -10 2 1 2.45 -15.88 15.88 o -9 2 1 47.31 42.79 13.08 o -8 2 1 568.34 539.94 19.09 o -7 2 1 3447.70 3475.66 64.19 o -6 2 1 4118.98 4274.91 73.49 o -5 2 1 88.27 115.54 10.95 o -4 2 1 2353.30 2252.34 29.96 o -3 2 1 13.21 3.37 5.51 o -2 2 1 2586.03 2539.63 22.55 o -1 2 1 7348.35 6814.79 88.96 o 0 2 1 2078.66 1800.70 18.76 o 1 2 1 4583.94 3811.51 77.77 o 2 2 1 2.53 6.01 4.61 o 3 2 1 143.05 154.96 6.34 o 4 2 1 2678.81 2781.58 24.94 o 5 2 1 384.65 439.95 20.08 o 6 2 1 17.47 24.11 13.50 o 7 2 1 30.58 59.42 9.55 o 8 2 1 21.73 28.89 12.18 o 9 2 1 7.26 -9.22 13.66 o 10 2 1 0.56 29.63 16.87 o 11 2 1 11.75 26.33 18.27 o 12 2 1 187.65 141.63 19.92 o 13 2 1 4.60 -5.93 22.06 o 14 2 1 8.67 8.31 25.26 o 15 2 1 109.08 131.92 32.42 o -16 3 1 186.40 206.97 37.12 o -15 3 1 1.43 23.54 31.77 o -14 3 1 122.27 125.50 28.80 o -13 3 1 44.33 51.52 21.64 o -12 3 1 409.19 342.43 19.17 o -11 3 1 110.07 99.41 17.20 o -10 3 1 118.42 108.30 13.50 o -9 3 1 844.24 801.64 19.92 o -8 3 1 580.87 600.92 15.80 o -7 3 1 779.09 812.17 21.07 o -6 3 1 0.01 8.39 8.64 o -5 3 1 224.92 218.25 9.63 o -4 3 1 3086.49 3114.79 69.70 o -3 3 1 13024.80 14157.92 75.88 o -2 3 1 2856.72 3086.48 28.89 o -1 3 1 145.13 140.31 6.09 o 0 3 1 144.09 132.99 8.06 o 1 3 1 10458.38 8385.40 305.89 o 2 3 1 3775.07 3193.22 27.65 o 3 3 1 661.80 888.62 13.58 o 4 3 1 1.47 1.65 6.91 o 5 3 1 225.79 228.12 9.38 o 6 3 1 518.41 527.02 15.72 o 7 3 1 23.18 27.08 11.77 o 8 3 1 269.20 273.88 13.25 o 9 3 1 289.05 294.53 16.13 o 10 3 1 4.15 28.23 18.02 o 11 3 1 118.71 141.47 19.67 o 12 3 1 448.92 427.69 23.45 o 13 3 1 274.55 253.55 24.44 o 14 3 1 62.62 20.16 24.28 o 15 3 1 199.42 222.53 28.14 o -16 4 1 42.37 64.93 38.43 o -15 4 1 127.31 136.86 27.16 o -14 4 1 11.06 -6.17 24.36 o -13 4 1 6.21 37.03 23.12 o -12 4 1 141.33 138.75 18.76 o -11 4 1 294.82 336.92 18.68 o -10 4 1 308.57 269.27 15.22 o -9 4 1 557.78 609.07 17.69 o -8 4 1 7.53 15.14 11.36 o -7 4 1 747.54 749.05 18.52 o -6 4 1 477.01 454.35 12.59 o -5 4 1 1061.66 1017.99 26.91 o -4 4 1 326.04 427.85 11.69 o -3 4 1 517.77 427.85 9.38 o -2 4 1 2638.12 2513.54 22.55 o -1 4 1 1628.40 1643.60 18.85 o 0 4 1 7085.63 6110.01 313.96 o 1 4 1 5471.81 4647.05 129.29 o 2 4 1 1266.39 1244.39 22.88 o 3 4 1 1111.25 1034.04 18.35 o 4 4 1 14.60 21.89 7.49 o 5 4 1 761.14 808.88 18.76 o 6 4 1 151.13 157.02 10.78 o 7 4 1 95.87 93.90 11.52 o 8 4 1 975.13 976.93 19.17 o 9 4 1 82.38 75.88 15.47 o 10 4 1 263.05 205.66 19.42 o 11 4 1 144.49 137.93 21.31 o 12 4 1 14.01 52.18 22.88 o 13 4 1 187.66 157.43 24.03 o 14 4 1 194.90 195.95 26.58 o 15 4 1 35.72 35.06 28.47 o -15 5 1 4.04 -2.63 28.23 o -14 5 1 51.73 51.43 25.51 o -13 5 1 434.98 428.10 26.66 o -12 5 1 495.27 580.84 28.56 o -11 5 1 202.66 206.15 17.20 o -10 5 1 41.78 63.86 15.55 o -9 5 1 7.41 19.50 13.66 o -8 5 1 2352.87 2409.44 30.70 o -7 5 1 1302.97 1344.13 23.78 o -6 5 1 94.22 96.94 10.53 o -5 5 1 152.24 172.82 11.52 o -4 5 1 317.06 352.96 10.53 o -3 5 1 4367.27 4644.91 56.87 o -2 5 1 584.17 604.95 12.18 o -1 5 1 2.36 12.67 9.55 o 0 5 1 588.40 533.11 14.65 o 1 5 1 1622.95 1257.39 26.50 o 2 5 1 134.26 113.40 11.19 o 3 5 1 81.59 74.48 7.98 o 4 5 1 1496.58 1451.52 24.77 o 5 5 1 404.61 415.43 16.29 o 6 5 1 164.90 175.45 12.02 o 7 5 1 830.15 809.95 19.59 o 8 5 1 11.81 18.93 13.50 o 9 5 1 418.69 397.73 19.01 o 10 5 1 67.89 62.13 19.42 o 11 5 1 208.15 180.47 21.48 o 12 5 1 74.79 108.38 23.62 o 13 5 1 236.69 231.00 26.99 o 14 5 1 31.64 -4.44 33.49 o -14 6 1 512.87 623.14 47.65 o -13 6 1 33.81 26.17 30.12 o -12 6 1 149.09 200.31 27.90 o -11 6 1 639.07 674.74 24.85 o -10 6 1 271.81 257.58 17.36 o -9 6 1 1101.79 1062.76 24.44 o -8 6 1 4.86 2.63 14.24 o -7 6 1 298.17 282.36 14.98 o -6 6 1 2047.67 2385.41 31.27 o -5 6 1 0.01 23.29 10.78 o -4 6 1 704.46 584.79 12.34 o -3 6 1 36.82 34.56 8.89 o -2 6 1 3.47 2.06 7.08 o -1 6 1 342.49 373.95 14.81 o 0 6 1 459.12 374.11 13.50 o 1 6 1 631.28 626.02 16.62 o 2 6 1 277.49 268.94 15.64 o 3 6 1 19.08 2.63 11.36 o 4 6 1 302.94 383.33 15.39 o 5 6 1 1150.68 1256.16 27.98 o 6 6 1 713.33 698.11 19.83 o 7 6 1 91.68 98.84 15.31 o 8 6 1 149.59 246.64 20.41 o 9 6 1 16.65 4.94 21.31 o 10 6 1 49.87 68.55 24.03 o 11 6 1 348.89 327.04 27.90 o 12 6 1 50.52 65.59 29.87 o 13 6 1 212.99 231.41 35.88 o 14 6 1 17.96 -3.04 34.23 o -14 7 1 20.60 12.26 33.41 o -13 7 1 252.76 250.75 33.41 o -12 7 1 3.87 -28.31 28.31 o -11 7 1 367.56 377.82 28.31 o -10 7 1 1031.10 1148.76 32.67 o -9 7 1 799.42 828.47 24.69 o -8 7 1 32.15 30.78 17.36 o -7 7 1 167.12 150.76 16.54 o -6 7 1 337.04 309.76 17.53 o -5 7 1 396.36 402.09 15.72 o -4 7 1 13.66 13.66 15.97 o -3 7 1 497.77 444.56 19.01 o -2 7 1 35.32 6.50 19.59 o -1 7 1 1352.94 1164.73 32.59 o 0 7 1 339.28 340.21 14.81 o 1 7 1 26.71 3.04 13.50 o 2 7 1 1114.16 954.95 35.88 o 3 7 1 192.31 145.74 13.58 o 4 7 1 357.36 365.97 15.97 o 5 7 1 125.40 106.82 13.83 o 6 7 1 16.45 10.29 15.39 o 7 7 1 1.64 7.49 16.21 o 8 7 1 141.62 156.69 19.75 o 9 7 1 575.62 640.75 27.65 o 10 7 1 144.48 147.06 26.99 o 11 7 1 6.96 40.57 30.70 o 12 7 1 112.08 188.13 32.18 o 13 7 1 7.36 -37.03 37.03 o -12 8 1 0.56 70.12 66.74 o -11 8 1 36.37 5.10 33.49 o -10 8 1 106.83 91.27 27.08 o -9 8 1 165.94 209.19 24.61 o -8 8 1 317.66 312.15 24.28 o -7 8 1 16.79 21.15 22.47 o -6 8 1 1.18 -17.53 20.49 o -5 8 1 401.43 386.05 26.25 o -4 8 1 1361.92 1261.01 28.64 o -3 8 1 3.17 4.36 22.71 o -2 8 1 555.55 590.55 28.89 o -1 8 1 9.12 13.33 21.81 o 0 8 1 868.76 906.81 32.01 o 1 8 1 863.64 784.11 31.44 o 2 8 1 335.94 356.26 26.66 o 3 8 1 52.68 94.06 18.43 o 4 8 1 61.76 71.76 18.10 o 5 8 1 222.41 253.22 20.57 o 6 8 1 773.42 815.71 36.46 o 7 8 1 125.11 126.98 17.94 o 8 8 1 260.03 327.54 25.10 o 9 8 1 4.40 29.05 23.45 o 10 8 1 279.99 301.45 26.25 o 11 8 1 134.02 135.13 31.19 o 12 8 1 0.19 71.27 33.99 o -12 9 1 24.16 33.91 72.09 o -11 9 1 45.90 180.97 67.65 o -10 9 1 203.58 270.26 39.91 o -9 9 1 56.91 74.31 35.14 o -8 9 1 0.92 -22.71 25.10 o -7 9 1 371.66 346.87 29.46 o -6 9 1 568.80 639.02 28.06 o -5 9 1 530.27 591.54 24.85 o -4 9 1 10.14 20.66 20.57 o -3 9 1 5.90 3.54 19.92 o -2 9 1 65.82 38.60 24.85 o -1 9 1 855.58 987.38 34.89 o 0 9 1 2296.92 2434.62 75.14 o 1 9 1 354.81 342.84 28.47 o 2 9 1 0.82 10.29 24.69 o 3 9 1 112.95 136.20 20.08 o 4 9 1 1165.67 1113.87 35.39 o 5 9 1 1929.40 1906.12 51.76 o 6 9 1 234.91 204.42 23.87 o 7 9 1 1.27 2.30 23.37 o 8 9 1 228.57 169.86 29.87 o 9 9 1 374.67 453.36 36.29 o 10 9 1 518.93 577.55 38.84 o 11 9 1 28.36 34.15 45.43 o -10 10 1 90.86 105.58 42.22 o -9 10 1 180.06 207.80 39.25 o -8 10 1 154.20 139.08 36.05 o -7 10 1 0.79 -17.69 33.74 o -6 10 1 176.83 221.95 34.73 o -5 10 1 598.50 522.08 35.14 o -4 10 1 404.90 366.87 31.77 o -3 10 1 179.94 162.62 24.03 o -2 10 1 3.67 46.91 28.56 o -1 10 1 2.26 -16.29 30.28 o 0 10 1 198.37 258.57 33.49 o 1 10 1 860.22 690.05 50.94 o 2 10 1 508.84 500.44 32.51 o 3 10 1 26.63 32.01 22.80 o 4 10 1 221.03 235.61 24.85 o 5 10 1 80.84 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