#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/21/09/2210948.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_2210948_Fobs loop_ _publ_author_name 'Liu, Fa-Qian' 'Chen, Hong-Na' 'Su, Juan' 'Li, Wei' 'Li, Rong-Xun' _publ_section_title ; Tetrakis(1-ethyl-1H-imidazole-\kN^3^)diisothiocyanatocobalt(II) ; _journal_coeditor_code CV2130 _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2881 _journal_page_last m2882 _journal_volume 62 _journal_year 2006 _space_group_IT_number 61 _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 16.0960 _cell_length_b 17.7690 _cell_length_c 19.7590 _exptl_crystal_F_000 2344.00 _reflns_d_resolution_high 0.8115 _[local]_cod_data_source_file cv2130Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' L in Pbca' _shelx_refln_list_code 4 _shelx_f_calc_maximum 600.90 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, 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 2 0 0 86536.18 67096.39 1848.12 o 4 0 0 361085.41 297960.59 6034.53 o 6 0 0 2737.62 2491.52 148.77 o 8 0 0 8332.36 7026.77 274.97 o 10 0 0 1993.08 2023.62 196.01 o 12 0 0 6140.79 6606.56 350.27 o 14 0 0 12433.16 11975.12 519.69 o 16 0 0 1460.34 1227.42 251.46 o 18 0 0 13.32 26.20 183.69 o 2 1 0 9969.18 8137.60 151.13 o 4 1 0 7014.51 6243.03 183.14 o 6 1 0 4402.64 3484.51 172.47 o 8 1 0 584.28 264.27 108.54 o 10 1 0 5766.22 5260.09 283.59 o 12 1 0 12303.35 11806.73 460.75 o 14 1 0 5278.56 4948.32 353.38 o 16 1 0 356.34 648.13 162.75 o 18 1 0 0.13 0.00 182.12 o 0 2 0 131208.84 142288.92 2715.68 o 2 2 0 56682.43 52121.64 434.78 o 4 2 0 35094.12 29362.33 406.70 o 6 2 0 74.31 530.94 75.21 o 8 2 0 5083.42 4764.98 229.46 o 10 2 0 259.31 76.27 128.42 o 12 2 0 575.24 595.56 173.00 o 14 2 0 418.58 170.36 157.26 o 16 2 0 953.20 1192.80 212.34 o 18 2 0 1654.64 1824.76 278.74 o 2 3 0 10478.87 10009.53 207.26 o 4 3 0 4288.31 3786.05 155.26 o 6 3 0 4975.57 5164.51 214.12 o 8 3 0 6423.57 6059.60 264.45 o 10 3 0 9783.41 9420.81 366.85 o 12 3 0 3350.48 3256.50 250.46 o 14 3 0 81.49 230.08 155.66 o 16 3 0 224.24 500.29 190.26 o 18 3 0 349.89 586.79 180.83 o 0 4 0 31391.96 37985.64 415.52 o 2 4 0 23686.78 24430.84 356.75 o 4 4 0 73.23 63.94 63.94 o 6 4 0 79.20 0.00 85.17 o 8 4 0 2812.16 2743.25 193.28 o 10 4 0 2531.75 2872.47 222.31 o 12 4 0 1624.46 1615.11 205.63 o 14 4 0 2876.53 3537.27 307.02 o 16 4 0 243.96 369.26 175.85 o 18 4 0 206.95 -134.96 230.62 o 2 5 0 7996.17 8064.46 228.58 o 4 5 0 6150.12 5615.67 206.32 o 6 5 0 979.33 791.28 116.71 o 8 5 0 3768.55 4060.64 225.46 o 10 5 0 210.77 250.28 102.21 o 12 5 0 107.09 -150.95 150.95 o 14 5 0 5.89 39.83 141.24 o 16 5 0 833.90 587.97 200.80 o 18 5 0 5.27 137.05 187.88 o 0 6 0 3984.74 4999.33 193.81 o 2 6 0 2343.27 2537.95 149.51 o 4 6 0 3318.31 2516.58 169.58 o 6 6 0 800.92 867.42 131.63 o 8 6 0 753.51 625.04 127.16 o 10 6 0 541.17 464.49 134.47 o 12 6 0 953.51 1352.82 164.65 o 14 6 0 0.16 204.92 147.79 o 16 6 0 18.51 47.95 179.76 o 18 6 0 112.65 139.67 178.98 o 2 7 0 83.99 55.82 73.38 o 4 7 0 3079.85 2925.68 188.41 o 6 7 0 2901.50 2607.95 190.41 o 8 7 0 914.85 792.90 130.31 o 10 7 0 1596.33 1507.36 195.67 o 12 7 0 10.03 -107.96 132.33 o 14 7 0 416.92 274.94 180.58 o 16 7 0 138.45 123.17 169.03 o 18 7 0 99.86 57.13 175.84 o 0 8 0 153.36 148.34 79.41 o 2 8 0 2351.15 2556.90 168.06 o 4 8 0 3712.03 4263.24 224.73 o 6 8 0 2644.06 2333.75 188.24 o 8 8 0 974.05 1077.92 149.98 o 10 8 0 1.79 -31.97 128.14 o 12 8 0 53.10 -149.89 156.97 o 14 8 0 1183.63 984.49 196.90 o 16 8 0 19.85 -25.42 184.74 o 18 8 0 17.59 175.57 175.57 o 2 9 0 2716.80 2792.41 186.98 o 4 9 0 4826.93 5121.72 260.89 o 6 9 0 430.41 316.64 139.18 o 8 9 0 210.53 466.49 114.79 o 10 9 0 3409.14 3283.39 266.46 o 12 9 0 1698.38 1921.83 264.62 o 14 9 0 16.81 -22.80 165.09 o 16 9 0 104.61 680.29 133.39 o 18 9 0 1.45 240.29 153.03 o 0 10 0 30380.04 37020.68 665.08 o 2 10 0 7353.99 8324.39 330.64 o 4 10 0 1020.78 926.45 158.65 o 6 10 0 784.37 783.89 140.79 o 8 10 0 2627.64 2686.30 228.58 o 10 10 0 940.76 911.56 177.75 o 12 10 0 1380.21 1684.45 223.14 o 14 10 0 1679.68 1794.71 287.41 o 16 10 0 201.30 243.46 169.03 o 2 11 0 1373.96 1551.41 179.93 o 4 11 0 920.34 895.14 155.74 o 6 11 0 5725.31 5471.34 301.85 o 8 11 0 4788.12 4686.74 303.18 o 10 11 0 1162.54 1306.25 210.02 o 12 11 0 1684.58 1488.23 256.21 o 14 11 0 754.46 910.36 210.22 o 16 11 0 320.52 -56.08 224.34 o 0 12 0 15008.32 17548.67 513.96 o 2 12 0 13221.59 14687.97 471.05 o 4 12 0 7752.20 8250.79 383.29 o 6 12 0 51.85 96.70 131.02 o 8 12 0 1.53 35.64 118.44 o 10 12 0 3.62 -180.55 180.55 o 12 12 0 896.26 1178.87 226.76 o 14 12 0 426.95 0.00 208.62 o 16 12 0 634.70 873.60 247.17 o 2 13 0 18427.42 19052.84 576.26 o 4 13 0 6091.89 6435.78 348.91 o 6 13 0 1254.18 1237.13 199.55 o 8 13 0 539.97 803.64 169.06 o 10 13 0 9941.77 9769.25 510.94 o 12 13 0 6828.22 7082.36 473.84 o 14 13 0 183.54 53.72 211.48 o 0 14 0 28323.75 30828.63 752.74 o 2 14 0 8011.34 8207.46 411.08 o 4 14 0 1357.46 1141.48 214.50 o 6 14 0 52.63 37.47 161.42 o 8 14 0 31.01 -143.34 157.23 o 10 14 0 75.81 -209.38 209.38 o 12 14 0 262.73 427.44 202.58 o 14 14 0 1222.44 844.18 284.19 o 2 15 0 17.18 54.77 158.01 o 4 15 0 377.17 322.90 145.98 o 6 15 0 6378.83 6751.73 401.88 o 8 15 0 9387.83 8828.97 487.09 o 10 15 0 388.03 551.43 174.55 o 12 15 0 40.23 -212.00 231.12 o 14 15 0 596.13 766.65 232.22 o 0 16 0 2587.17 2704.00 283.89 o 2 16 0 2119.64 1744.10 236.08 o 4 16 0 1898.18 1335.25 279.32 o 6 16 0 2030.18 1978.93 261.76 o 8 16 0 38.48 93.55 158.54 o 10 16 0 634.31 432.48 185.31 o 12 16 0 166.46 279.62 189.73 o 2 17 0 294.93 342.54 201.01 o 4 17 0 75.65 221.17 185.27 o 6 17 0 436.66 163.28 207.31 o 8 17 0 1381.39 972.74 283.43 o 10 17 0 398.65 566.89 214.38 o 12 17 0 513.74 176.91 260.52 o 0 18 0 618.61 777.95 165.13 o 2 18 0 1919.40 1964.86 289.54 o 4 18 0 1070.90 976.55 224.67 o 6 18 0 151.46 125.00 181.87 o 8 18 0 136.91 398.85 178.20 o 10 18 0 202.97 143.09 169.29 o 2 19 0 354.95 323.15 229.32 o 4 19 0 42.12 25.68 167.71 o 6 19 0 8.98 -26.73 194.44 o 8 19 0 167.65 0.00 250.00 o 0 20 0 41.43 -52.93 230.86 o 2 20 0 179.34 186.85 186.85 o 4 20 0 252.48 493.21 212.28 o 6 20 0 7.46 114.25 180.55 o 8 20 0 156.02 -60.27 252.10 o 2 21 0 84.76 228.77 202.30 o 4 21 0 155.40 263.63 209.38 o 1 1 1 97.86 146.28 30.93 o 2 1 1 3104.83 2214.76 83.01 o 3 1 1 905.06 916.50 71.41 o 4 1 1 11579.40 10595.52 237.77 o 5 1 1 150.35 152.01 65.26 o 6 1 1 5984.89 5549.03 209.69 o 7 1 1 342.42 444.57 88.07 o 8 1 1 4742.19 4644.18 226.25 o 9 1 1 348.67 391.59 90.17 o 10 1 1 2003.04 2078.98 181.32 o 11 1 1 36.58 14.15 98.27 o 12 1 1 3489.02 3350.09 263.88 o 13 1 1 33.37 -145.44 145.44 o 14 1 1 38.14 0.00 159.59 o 15 1 1 162.78 -102.73 168.24 o 16 1 1 5.85 134.43 155.13 o 17 1 1 71.78 316.03 170.07 o 18 1 1 1.67 236.89 136.79 o 19 1 1 1.45 -199.15 207.01 o 0 2 1 2806.12 3514.73 95.22 o 1 2 1 3374.51 3390.63 99.52 o 2 2 1 34403.53 34515.59 352.43 o 3 2 1 7050.63 6779.55 177.86 o 4 2 1 8323.71 7252.98 204.01 o 5 2 1 7595.64 7212.34 225.90 o 6 2 1 2251.24 2139.71 141.32 o 7 2 1 264.20 192.91 95.14 o 8 2 1 611.48 603.00 104.35 o 9 2 1 1963.06 1970.53 176.09 o 10 2 1 948.63 1085.02 156.80 o 11 2 1 229.78 213.07 95.40 o 12 2 1 389.53 377.16 153.85 o 13 2 1 98.58 34.59 154.61 o 14 2 1 1014.87 1270.76 197.94 o 15 2 1 262.31 289.85 178.21 o 16 2 1 166.47 135.22 183.18 o 17 2 1 7.29 195.75 138.36 o 18 2 1 21.58 344.06 196.27 o 19 2 1 2.70 -142.81 142.81 o 1 3 1 15318.82 18083.94 261.62 o 2 3 1 2265.77 2164.17 107.64 o 3 3 1 43010.72 41709.87 469.69 o 4 3 1 110.61 46.39 58.97 o 5 3 1 2682.77 2512.98 149.31 o 6 3 1 4246.32 3686.24 180.27 o 7 3 1 2800.92 2370.86 166.55 o 8 3 1 11994.73 10862.81 351.58 o 9 3 1 18.44 -108.22 108.22 o 10 3 1 167.54 156.46 110.59 o 11 3 1 2085.80 1652.43 215.93 o 12 3 1 1162.96 1086.87 163.10 o 13 3 1 557.86 807.59 175.62 o 14 3 1 1828.93 1499.44 235.53 o 15 3 1 61.23 230.34 134.17 o 16 3 1 339.19 546.70 176.38 o 17 3 1 49.17 49.26 184.74 o 18 3 1 10.81 320.48 185.00 o 19 3 1 0.62 -170.33 170.33 o 0 4 1 13756.09 15076.98 266.59 o 1 4 1 18807.94 19420.99 306.74 o 2 4 1 18698.86 20057.31 322.31 o 3 4 1 19295.24 19409.82 340.90 o 4 4 1 3279.07 2909.61 149.70 o 5 4 1 5599.24 4804.56 199.83 o 6 4 1 9675.47 9452.30 300.16 o 7 4 1 5706.05 5820.12 245.41 o 8 4 1 1350.12 1333.35 158.18 o 9 4 1 2750.74 2328.27 199.27 o 10 4 1 2173.32 2046.79 212.03 o 11 4 1 2.41 -110.06 110.06 o 12 4 1 448.59 474.15 159.36 o 13 4 1 93.77 125.26 139.94 o 14 4 1 168.70 332.56 142.30 o 15 4 1 0.36 21.23 139.67 o 16 4 1 1052.39 1387.36 240.40 o 17 4 1 11.59 -25.16 134.69 o 18 4 1 535.60 135.24 237.20 o 19 4 1 98.57 -58.18 197.59 o 1 5 1 34.72 83.07 58.44 o 2 5 1 5912.56 6017.70 196.76 o 3 5 1 5252.93 5404.71 200.16 o 4 5 1 16042.56 15600.15 347.17 o 5 5 1 10378.55 10792.27 305.50 o 6 5 1 17698.15 16283.01 395.52 o 7 5 1 5019.91 4610.68 241.01 o 8 5 1 10327.15 9206.60 335.85 o 9 5 1 109.47 50.58 101.16 o 10 5 1 1479.65 1605.70 164.71 o 11 5 1 144.33 107.45 119.76 o 12 5 1 1221.45 1413.08 184.34 o 13 5 1 151.73 91.72 148.07 o 14 5 1 2934.72 2703.87 266.35 o 15 5 1 189.53 304.26 179.25 o 16 5 1 264.44 329.69 210.71 o 17 5 1 0.13 152.77 124.73 o 18 5 1 0.65 -164.82 190.24 o 19 5 1 48.59 59.22 182.12 o 0 6 1 7161.94 7047.80 220.45 o 1 6 1 8148.26 8158.17 243.17 o 2 6 1 19590.31 20504.79 390.04 o 3 6 1 2.15 89.62 63.41 o 4 6 1 38141.39 37201.65 575.38 o 5 6 1 2346.93 2094.25 152.31 o 6 6 1 3311.25 2990.00 190.24 o 7 6 1 1225.71 1007.18 140.32 o 8 6 1 150.56 325.75 116.36 o 9 6 1 2456.38 2684.97 215.22 o 10 6 1 234.70 276.49 101.95 o 11 6 1 14.58 0.00 110.32 o 12 6 1 177.31 278.05 117.93 o 13 6 1 318.79 435.06 129.73 o 14 6 1 1182.03 863.38 213.68 o 15 6 1 102.51 44.55 175.31 o 16 6 1 2390.12 2577.97 311.36 o 17 6 1 36.45 103.77 176.09 o 18 6 1 708.62 1119.23 304.05 o 19 6 1 150.50 420.86 212.53 o 1 7 1 5.48 54.24 57.39 o 2 7 1 1249.17 915.68 114.66 o 3 7 1 16697.31 17638.70 399.56 o 4 7 1 11638.64 11952.06 345.52 o 5 7 1 1728.47 1770.29 149.05 o 6 7 1 12613.54 12147.81 378.64 o 7 7 1 3480.98 3531.71 221.45 o 8 7 1 7032.62 6379.62 296.97 o 9 7 1 1601.88 1373.42 198.30 o 10 7 1 4897.52 4406.71 290.38 o 11 7 1 2482.97 2527.68 238.78 o 12 7 1 165.82 324.70 171.13 o 13 7 1 20.30 19.65 145.17 o 14 7 1 1514.37 1525.89 237.84 o 15 7 1 0.34 91.45 144.65 o 16 7 1 756.70 592.66 256.62 o 17 7 1 16.27 26.47 174.26 o 18 7 1 16.60 228.76 202.04 o 0 8 1 8024.51 8490.82 282.73 o 1 8 1 6.70 -53.19 87.00 o 2 8 1 15890.91 15886.73 400.21 o 3 8 1 10727.10 9925.51 322.89 o 4 8 1 18181.10 17428.92 439.27 o 5 8 1 35.38 108.49 82.81 o 6 8 1 678.21 666.96 129.77 o 7 8 1 1388.74 1366.00 148.46 o 8 8 1 65.03 136.79 92.77 o 9 8 1 21.45 -120.54 120.54 o 10 8 1 10.90 -80.19 153.03 o 11 8 1 118.92 312.90 120.28 o 12 8 1 133.07 394.66 117.40 o 13 8 1 66.91 40.62 159.85 o 14 8 1 1210.10 1468.50 235.18 o 15 8 1 26.98 0.00 153.03 o 16 8 1 1534.41 2389.24 269.03 o 17 8 1 263.25 136.54 187.12 o 18 8 1 553.12 702.94 277.82 o 1 9 1 1830.91 1822.88 158.25 o 2 9 1 6163.55 6592.72 276.77 o 3 9 1 2681.15 2636.66 196.42 o 4 9 1 11033.51 10598.42 363.00 o 5 9 1 95.28 118.98 75.21 o 6 9 1 1188.79 1411.70 151.06 o 7 9 1 107.59 108.75 117.14 o 8 9 1 1046.40 702.19 189.58 o 9 9 1 2504.36 2567.47 250.61 o 10 9 1 6394.96 6270.41 356.81 o 11 9 1 414.29 218.85 167.22 o 12 9 1 3103.49 3225.08 306.00 o 13 9 1 1.11 148.05 138.62 o 14 9 1 297.48 295.62 159.08 o 15 9 1 4.65 463.82 136.00 o 16 9 1 16.99 52.41 185.27 o 17 9 1 13.65 -112.42 198.63 o 18 9 1 25.58 -120.28 212.52 o 0 10 1 1972.51 2109.40 180.81 o 1 10 1 11731.54 12569.58 398.07 o 2 10 1 10077.96 10416.76 366.65 o 3 10 1 29.79 0.00 96.43 o 4 10 1 7223.97 7099.45 321.54 o 5 10 1 6492.32 7035.68 330.80 o 6 10 1 2369.53 2444.57 230.68 o 7 10 1 17.24 -14.67 93.81 o 8 10 1 7.08 -31.18 106.13 o 9 10 1 1695.12 1841.23 222.15 o 10 10 1 1223.46 1110.71 192.99 o 11 10 1 109.53 -76.78 143.61 o 12 10 1 696.98 884.68 202.62 o 13 10 1 98.51 -88.31 181.87 o 14 10 1 86.24 -47.17 160.38 o 15 10 1 0.88 -189.46 189.46 o 16 10 1 173.17 -266.78 266.78 o 17 10 1 6.38 -87.00 166.40 o 1 11 1 1387.06 1356.30 173.90 o 2 11 1 220.37 153.06 103.52 o 3 11 1 1329.24 1062.46 148.97 o 4 11 1 22.28 68.13 93.29 o 5 11 1 943.23 1136.87 175.15 o 6 11 1 1550.13 1555.34 191.47 o 7 11 1 1091.77 1152.91 173.84 o 8 11 1 2278.54 2329.29 243.48 o 9 11 1 76.72 71.28 135.48 o 10 11 1 10.71 -166.40 166.40 o 11 11 1 26.62 101.15 155.39 o 12 11 1 681.79 950.46 193.18 o 13 11 1 368.44 322.89 181.62 o 14 11 1 703.52 961.19 213.37 o 15 11 1 104.77 105.35 189.73 o 16 11 1 179.69 -56.08 224.59 o 17 11 1 3.39 -89.88 187.10 o 0 12 1 14621.30 14095.37 470.72 o 1 12 1 767.71 734.86 172.51 o 2 12 1 1265.58 1322.25 174.66 o 3 12 1 43.25 187.10 100.63 o 4 12 1 94.51 74.42 88.05 o 5 12 1 2.62 77.30 112.42 o 6 12 1 3356.81 2963.73 270.41 o 7 12 1 32.50 84.90 149.10 o 8 12 1 16.70 -71.54 110.32 o 9 12 1 43.09 113.73 131.29 o 10 12 1 822.80 703.60 202.11 o 11 12 1 238.50 106.92 201.53 o 12 12 1 503.52 272.58 175.87 o 13 12 1 0.12 217.49 161.94 o 14 12 1 560.71 643.20 210.73 o 15 12 1 32.83 164.30 189.72 o 16 12 1 20.59 349.83 174.78 o 1 13 1 0.11 167.44 128.14 o 2 13 1 3255.00 3180.35 260.17 o 3 13 1 166.44 236.12 156.45 o 4 13 1 474.60 469.97 167.49 o 5 13 1 9.01 16.77 124.21 o 6 13 1 1698.31 1118.08 189.89 o 7 13 1 839.09 1004.58 174.33 o 8 13 1 1205.23 1112.51 197.43 o 9 13 1 0.74 161.42 133.90 o 10 13 1 164.40 575.75 184.75 o 11 13 1 283.59 338.34 195.25 o 12 13 1 513.37 501.92 237.72 o 13 13 1 0.13 25.42 187.88 o 14 13 1 1.54 80.71 180.55 o 15 13 1 2.81 114.25 193.65 o 0 14 1 5128.53 5702.51 326.11 o 1 14 1 137.99 66.56 145.18 o 2 14 1 220.88 201.80 159.60 o 3 14 1 886.54 377.26 200.03 o 4 14 1 3505.32 3348.75 291.66 o 5 14 1 304.60 253.96 168.26 o 6 14 1 28.69 112.94 152.77 o 7 14 1 59.93 372.37 145.44 o 8 14 1 980.26 1025.58 221.00 o 9 14 1 43.76 21.49 183.70 o 10 14 1 7.05 90.40 181.07 o 11 14 1 138.00 238.47 181.61 o 12 14 1 73.06 251.83 170.86 o 13 14 1 5.25 133.12 170.33 o 14 14 1 0.80 169.02 195.22 o 15 14 1 10.72 149.10 143.08 o 1 15 1 355.06 272.05 174.81 o 2 15 1 20.91 18.34 149.89 o 3 15 1 156.53 93.03 135.49 o 4 15 1 880.56 704.68 181.67 o 5 15 1 55.44 156.71 161.42 o 6 15 1 117.32 222.75 177.67 o 7 15 1 42.51 273.32 137.84 o 8 15 1 437.72 153.32 179.27 o 9 15 1 1.37 22.80 169.80 o 10 15 1 353.28 312.14 178.22 o 11 15 1 75.84 201.78 178.46 o 12 15 1 415.12 504.52 161.44 o 13 15 1 38.93 -83.85 187.62 o 14 15 1 83.99 118.18 186.58 o 0 16 1 10.14 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