#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/49/2014983.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_2014983_Fobs loop_ _publ_author_name 'Alley, Steven' 'Gallagher, John F.' 'Hooper, Vincent M.' 'Kenny, Peter T. M.' 'Lough, Alan J.' _publ_section_title ; Methyl 2-(4-ferrocenylbenzamido)thiophene-3-carboxylate and ethyl 2-(4-ferrocenylbenzamido)-1,3-thiazole-4-acetate, a unique ferrocene derivative containing a thiazole moiety ; _journal_issue 7 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m365 _journal_page_last m369 _journal_volume 61 _journal_year 2005 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 95.491 _cell_angle_gamma 90.000 _cell_length_a 10.1428 _cell_length_b 8.0965 _cell_length_c 23.0557 _exptl_crystal_F_000 920.00 _reflns_d_resolution_high 0.7698 _[local]_cod_data_source_file fg1846Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title '(I) FcC6H4CONH(thienyl)COOMe [150K]' _shelx_refln_list_code 4 _shelx_f_calc_maximum 234.82 _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+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -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 0 999.81 991.46 32.84 o 4 0 0 21036.66 20808.22 1372.76 o 6 0 0 2005.57 2017.64 67.65 o 8 0 0 2575.17 2804.07 137.18 o 10 0 0 1794.58 1843.76 50.49 o 12 0 0 107.53 140.38 32.33 o 1 1 0 6121.50 1237.09 2924.35 o 2 1 0 4684.80 4695.33 87.17 o 3 1 0 3154.19 2953.64 53.93 o 4 1 0 414.18 337.14 14.01 o 5 1 0 1138.86 1203.99 26.61 o 6 1 0 24.63 25.65 6.06 o 7 1 0 25.49 23.32 3.92 o 8 1 0 756.54 770.65 19.66 o 9 1 0 37.72 36.24 10.38 o 10 1 0 98.38 109.49 13.53 o 11 1 0 43.12 46.52 22.74 o 12 1 0 466.03 440.42 42.60 o 13 1 0 36.67 5.21 23.23 o 1 2 0 395.65 313.01 19.32 o 2 2 0 1548.04 1411.70 57.91 o 3 2 0 275.98 232.41 8.47 o 4 2 0 6609.89 6031.77 177.71 o 5 2 0 49.62 50.20 6.26 o 6 2 0 3282.56 3295.29 74.34 o 7 2 0 268.86 263.89 20.67 o 8 2 0 1350.61 1426.21 63.04 o 9 2 0 130.63 139.98 12.27 o 10 2 0 857.24 872.77 35.56 o 11 2 0 68.25 87.54 16.11 o 12 2 0 166.75 152.58 22.52 o 1 3 0 263.37 207.60 9.24 o 2 3 0 1480.55 1370.26 32.83 o 3 3 0 197.69 198.21 10.92 o 4 3 0 2617.53 2578.74 65.30 o 5 3 0 26.91 52.37 5.33 o 6 3 0 69.68 72.50 10.45 o 7 3 0 1164.87 1272.55 43.29 o 8 3 0 844.81 825.54 32.05 o 9 3 0 98.30 107.01 17.87 o 10 3 0 193.94 193.43 16.55 o 11 3 0 163.97 134.24 19.33 o 12 3 0 987.36 1005.88 65.74 o 0 4 0 5115.31 4971.65 224.93 o 1 4 0 579.94 563.33 21.83 o 2 4 0 347.87 429.21 27.13 o 3 4 0 1672.20 1614.03 37.80 o 4 4 0 6145.58 5964.71 150.80 o 5 4 0 506.33 519.83 14.19 o 6 4 0 97.91 92.97 7.57 o 7 4 0 330.78 315.53 18.26 o 8 4 0 1465.67 1529.93 43.49 o 9 4 0 653.75 644.75 28.25 o 10 4 0 670.24 623.10 31.66 o 11 4 0 298.41 262.32 25.00 o 12 4 0 395.21 392.25 44.68 o 1 5 0 2.31 1.83 4.51 o 2 5 0 414.29 419.95 53.50 o 3 5 0 24.88 23.36 6.76 o 4 5 0 124.12 138.96 10.03 o 5 5 0 259.09 274.42 9.02 o 6 5 0 1.52 6.43 4.74 o 7 5 0 133.20 118.05 17.59 o 8 5 0 766.99 740.18 50.40 o 9 5 0 619.06 613.55 27.20 o 10 5 0 0.95 10.20 11.68 o 11 5 0 139.49 150.38 41.28 o 0 6 0 2459.77 2498.14 60.12 o 1 6 0 748.65 762.56 24.11 o 2 6 0 382.81 365.37 26.15 o 3 6 0 508.99 483.24 49.38 o 4 6 0 1064.87 1106.57 45.46 o 5 6 0 903.30 947.98 30.72 o 6 6 0 207.30 217.90 16.39 o 7 6 0 188.98 193.56 8.92 o 8 6 0 1391.57 1493.79 45.35 o 9 6 0 48.17 54.86 10.11 o 10 6 0 158.06 119.12 20.99 o 1 7 0 10.38 12.88 6.10 o 2 7 0 59.73 49.90 13.78 o 3 7 0 795.79 783.58 30.01 o 4 7 0 1488.48 1447.69 99.49 o 5 7 0 168.25 145.09 28.64 o 6 7 0 412.72 380.97 33.78 o 7 7 0 415.62 355.35 24.32 o 8 7 0 1373.96 1465.08 77.97 o 9 7 0 2.43 -35.15 35.15 o 0 8 0 237.55 308.68 39.82 o 1 8 0 802.56 761.66 64.69 o 2 8 0 122.82 92.81 14.32 o 3 8 0 719.88 713.31 30.73 o 4 8 0 469.01 459.00 25.81 o 5 8 0 256.07 251.86 20.33 o 6 8 0 15.02 26.61 24.14 o 7 8 0 744.40 740.74 53.44 o 8 8 0 154.14 55.11 37.54 o 1 9 0 1.99 11.74 5.10 o 2 9 0 7.37 6.04 9.52 o 3 9 0 0.54 20.48 11.26 o 4 9 0 5.54 7.76 22.03 o 5 9 0 113.54 108.86 21.42 o 6 9 0 27.59 22.04 24.79 o 1 10 0 7.18 12.32 26.72 o 2 10 0 99.30 76.62 32.72 o 3 10 0 282.21 337.03 71.12 o 4 10 0 210.87 229.68 46.65 o -13 0 1 128.98 157.85 38.51 o -11 0 1 2066.89 2148.24 103.01 o -9 0 1 100.41 103.87 8.91 o -7 0 1 616.25 522.18 26.91 o -5 0 1 805.14 789.88 44.52 o -3 0 1 14.08 7.57 5.67 o 5 0 1 2340.48 2316.37 193.27 o 7 0 1 439.57 459.37 69.35 o 9 0 1 1253.55 1319.24 67.86 o 11 0 1 83.30 79.93 21.55 o 13 0 1 253.92 297.93 61.08 o -13 1 1 61.89 33.99 28.11 o -12 1 1 1.91 -19.32 19.32 o -11 1 1 321.08 316.47 15.43 o -10 1 1 71.94 64.73 13.89 o -9 1 1 1543.14 1596.25 58.14 o -8 1 1 11.48 17.52 7.36 o -7 1 1 1890.01 1890.69 48.29 o -6 1 1 33.55 44.22 6.65 o -5 1 1 662.80 613.16 21.26 o -4 1 1 8.13 8.13 4.85 o -3 1 1 13643.58 13457.57 242.60 o -2 1 1 2890.06 2792.08 63.08 o -1 1 1 2426.76 2330.76 193.08 o 0 1 1 875.41 542.07 241.99 o 1 1 1 11664.66 10819.32 341.53 o 2 1 1 940.37 895.72 18.45 o 3 1 1 12.71 27.77 7.68 o 4 1 1 1909.65 1874.87 40.72 o 5 1 1 6604.80 6212.91 110.30 o 6 1 1 452.72 464.22 19.52 o 7 1 1 650.58 654.29 18.03 o 8 1 1 49.08 48.16 6.27 o 9 1 1 2172.62 2310.51 67.09 o 10 1 1 4.96 8.83 9.97 o 11 1 1 1658.52 1763.68 59.60 o 12 1 1 31.94 35.24 20.87 o 13 1 1 118.48 51.10 24.70 o -12 2 1 84.86 111.45 23.74 o -11 2 1 987.03 1064.63 43.44 o -10 2 1 246.98 240.23 17.29 o -9 2 1 19.69 3.55 10.25 o -8 2 1 98.08 117.65 10.78 o -7 2 1 888.24 884.96 26.70 o -6 2 1 58.81 64.41 7.96 o -5 2 1 1367.31 1413.54 50.45 o -4 2 1 3.76 12.07 4.78 o -3 2 1 466.10 503.50 12.32 o -2 2 1 751.88 821.54 18.49 o -1 2 1 4779.31 4792.27 93.20 o 0 2 1 161.10 192.96 7.54 o 1 2 1 1126.39 1077.45 30.72 o 2 2 1 108.83 118.52 6.75 o 3 2 1 22.77 28.12 4.50 o 4 2 1 379.77 385.92 14.21 o 5 2 1 536.11 499.96 18.44 o 6 2 1 156.54 180.28 14.12 o 7 2 1 175.24 207.01 17.95 o 8 2 1 2.39 21.63 8.27 o 9 2 1 482.89 480.34 29.06 o 10 2 1 134.63 140.69 25.08 o 11 2 1 15.24 2.69 16.08 o 12 2 1 10.43 20.36 15.22 o -12 3 1 9.20 6.65 21.96 o -11 3 1 920.53 933.65 46.69 o -10 3 1 472.96 545.94 95.49 o -9 3 1 92.78 118.31 11.99 o -8 3 1 127.32 121.08 11.82 o -7 3 1 778.07 765.97 32.35 o -6 3 1 1289.79 1251.94 35.99 o -5 3 1 474.67 472.50 17.53 o -4 3 1 3430.01 3483.56 64.57 o -3 3 1 11888.64 11863.44 252.31 o -2 3 1 4518.68 4787.91 117.63 o -1 3 1 296.86 299.44 9.93 o 0 3 1 76.59 72.86 4.67 o 1 3 1 9387.16 8575.66 333.40 o 2 3 1 284.54 277.96 8.16 o 3 3 1 1601.90 1585.40 30.74 o 4 3 1 1044.35 998.26 22.39 o 5 3 1 5573.89 5466.80 140.36 o 6 3 1 83.82 84.30 8.66 o 7 3 1 80.83 73.34 11.64 o 8 3 1 1443.37 1484.86 41.62 o 9 3 1 1190.37 1244.58 63.48 o 10 3 1 213.10 209.97 17.83 o 11 3 1 430.90 393.54 28.12 o 12 3 1 98.03 77.67 28.38 o -12 4 1 2.48 21.32 18.80 o -11 4 1 169.05 166.09 20.21 o -10 4 1 48.54 28.43 19.82 o -9 4 1 113.74 112.02 12.07 o -8 4 1 126.53 124.71 13.80 o -7 4 1 155.10 168.22 11.00 o -6 4 1 1015.34 1134.30 33.05 o -5 4 1 70.15 82.46 5.82 o -4 4 1 1745.90 1763.53 35.55 o -3 4 1 600.54 558.30 14.29 o -2 4 1 51.34 94.28 9.24 o -1 4 1 646.59 552.89 17.46 o 0 4 1 112.14 86.72 3.88 o 1 4 1 872.81 947.18 26.04 o 2 4 1 821.49 729.04 26.83 o 3 4 1 1261.63 1150.46 23.44 o 4 4 1 14.92 13.70 4.58 o 5 4 1 963.99 984.05 22.47 o 6 4 1 546.93 528.14 20.71 o 7 4 1 132.03 137.99 9.99 o 8 4 1 68.99 79.47 10.59 o 9 4 1 1111.72 1141.12 40.75 o 10 4 1 224.13 224.32 25.54 o 11 4 1 18.71 12.55 19.04 o 12 4 1 62.02 31.20 25.53 o -11 5 1 740.27 771.64 116.45 o -10 5 1 332.72 317.97 23.48 o -9 5 1 413.28 434.45 22.43 o -8 5 1 8.62 1.23 9.54 o -7 5 1 661.30 665.06 23.60 o -6 5 1 319.38 320.81 11.62 o -5 5 1 92.71 106.14 8.48 o -4 5 1 562.95 550.49 18.80 o -3 5 1 4827.80 4841.74 134.04 o -2 5 1 1932.23 1971.78 88.52 o -1 5 1 4.95 17.15 4.94 o 0 5 1 1285.23 1202.62 24.20 o 1 5 1 7340.63 7281.34 153.86 o 2 5 1 2560.23 2501.40 73.48 o 3 5 1 477.29 482.02 24.37 o 4 5 1 2400.30 2421.54 58.76 o 5 5 1 1174.70 1109.26 22.84 o 6 5 1 195.82 204.50 12.24 o 7 5 1 513.40 513.19 17.95 o 8 5 1 1080.79 1096.97 43.10 o 9 5 1 513.65 514.82 30.23 o 10 5 1 15.29 19.50 12.48 o 11 5 1 154.09 150.94 52.67 o -10 6 1 53.05 38.21 14.76 o -9 6 1 529.88 504.00 25.13 o -8 6 1 1450.12 1537.92 46.64 o -7 6 1 249.35 272.29 13.96 o -6 6 1 137.40 140.87 17.26 o -5 6 1 711.50 755.21 27.63 o -4 6 1 1651.82 1724.33 48.66 o -3 6 1 1235.95 1178.72 75.41 o -2 6 1 6.89 18.98 11.82 o -1 6 1 565.84 499.90 18.04 o 0 6 1 1577.01 1500.18 27.97 o 1 6 1 489.32 508.25 24.33 o 3 6 1 133.21 111.90 14.12 o 4 6 1 32.05 40.12 10.72 o 5 6 1 469.22 435.99 19.52 o 6 6 1 686.14 618.14 43.63 o 7 6 1 5.34 -0.26 5.32 o 8 6 1 764.53 758.69 27.93 o 9 6 1 1142.48 1209.23 45.92 o 10 6 1 662.71 661.89 45.34 o -9 7 1 53.20 -17.57 37.64 o -8 7 1 52.76 37.81 46.16 o -7 7 1 124.49 83.09 15.42 o -6 7 1 2372.44 2512.29 102.17 o -5 7 1 723.81 689.94 32.51 o -4 7 1 537.29 489.83 23.23 o -3 7 1 134.11 99.65 11.90 o -2 7 1 1243.06 1381.92 50.38 o -1 7 1 1034.35 1084.73 38.84 o 0 7 1 620.67 648.17 13.80 o 1 7 1 3044.35 3185.05 105.08 o 2 7 1 3994.23 4257.58 101.97 o 3 7 1 89.42 77.85 11.34 o 4 7 1 1105.06 1039.42 43.26 o 5 7 1 994.00 981.34 38.00 o 6 7 1 231.13 223.81 17.59 o 7 7 1 256.02 211.17 25.82 o 8 7 1 923.53 915.82 92.58 o 9 7 1 0.79 18.88 27.66 o -8 8 1 183.01 210.25 37.21 o -7 8 1 18.28 -21.37 21.37 o -6 8 1 56.49 69.58 21.29 o -5 8 1 1.86 8.43 13.28 o -4 8 1 239.97 228.15 28.33 o -3 8 1 195.43 158.36 15.30 o -2 8 1 183.73 151.45 20.23 o -1 8 1 0.40 -10.71 10.71 o 0 8 1 627.17 656.66 39.18 o 1 8 1 57.92 36.87 9.59 o 2 8 1 128.93 147.32 20.15 o 3 8 1 37.18 25.05 10.41 o 4 8 1 7.79 23.52 14.09 o 5 8 1 10.68 -8.31 10.60 o 6 8 1 271.99 259.50 25.05 o 7 8 1 2.38 -13.41 18.00 o 8 8 1 239.27 230.44 46.33 o -6 9 1 1173.96 1148.46 72.16 o -5 9 1 1.68 -7.31 16.41 o -4 9 1 101.13 107.91 19.07 o -3 9 1 405.75 388.54 24.10 o -2 9 1 1018.87 1044.97 44.09 o -1 9 1 10.62 6.29 5.05 o 0 9 1 917.95 1107.70 87.75 o 1 9 1 100.41 89.29 9.77 o 2 9 1 1116.45 1155.96 41.26 o 3 9 1 9.09 8.54 12.70 o 4 9 1 1168.89 1111.54 56.96 o 5 9 1 250.75 236.08 80.83 o 6 9 1 68.34 58.49 23.22 o -4 10 1 272.38 333.95 53.92 o -3 10 1 20.26 9.86 23.99 o -2 10 1 117.28 98.10 28.38 o -1 10 1 111.87 109.46 46.22 o 0 10 1 228.80 202.45 48.50 o 1 10 1 100.12 31.14 23.97 o 2 10 1 535.50 574.58 51.74 o 3 10 1 467.40 444.00 81.16 o -12 0 2 1855.66 1855.33 162.46 o -10 0 2 87.63 83.95 18.57 o -8 0 2 183.44 170.62 16.76 o -6 0 2 3091.53 2979.16 92.58 o -4 0 2 2615.65 2928.06 89.25 o -2 0 2 14342.15 14670.29 365.89 o 2 0 2 55095.69 55691.30 1834.07 o 4 0 2 1684.27 1639.03 70.80 o 6 0 2 55140.04 59768.07 3288.11 o 8 0 2 1158.24 1144.66 85.34 o 10 0 2 2879.59 2992.36 123.76 o 12 0 2 434.26 486.87 66.08 o -13 1 2 7.86 -22.05 22.05 o -12 1 2 85.78 61.30 22.01 o -11 1 2 37.75 59.33 17.95 o -10 1 2 2754.18 2927.59 79.84 o -9 1 2 107.82 114.77 14.86 o -8 1 2 32.63 26.95 12.57 o -7 1 2 73.52 68.21 12.54 o -6 1 2 1036.18 1001.95 28.30 o -5 1 2 68.98 68.26 13.84 o -4 1 2 235.82 177.14 8.17 o -3 1 2 153.43 138.40 4.90 o -2 1 2 3770.38 3921.97 74.70 o -1 1 2 4975.34 4146.27 798.09 o 0 1 2 16923.44 17029.71 329.50 o 1 1 2 11448.62 9946.17 445.55 o 2 1 2 1014.60 1031.86 20.93 o 3 1 2 739.44 653.89 17.61 o 4 1 2 4390.36 4230.03 97.14 o 5 1 2 567.30 568.27 40.77 o 6 1 2 1830.15 1830.46 94.66 o 7 1 2 1079.92 1109.27 47.22 o 8 1 2 43.17 54.97 8.86 o 9 1 2 20.51 21.86 6.98 o 10 1 2 2004.51 2173.45 53.50 o 11 1 2 198.74 167.57 18.91 o 12 1 2 8.31 21.88 21.21 o -12 2 2 363.06 391.96 31.88 o -11 2 2 1.95 6.00 8.31 o -10 2 2 1073.05 1130.81 39.26 o -9 2 2 36.91 37.30 10.96 o -8 2 2 334.36 347.86 19.54 o -7 2 2 142.87 138.90 10.54 o -6 2 2 4388.59 4312.01 89.29 o -5 2 2 309.83 296.27 11.96 o -4 2 2 2445.74 2374.66 45.89 o -3 2 2 27.96 29.69 4.21 o -2 2 2 10097.21 9995.14 175.58 o -1 2 2 2940.77 2822.18 55.21 o 0 2 2 4740.58 4605.66 83.35 o 1 2 2 190.70 145.88 4.41 o 2 2 2 10130.94 9284.14 172.30 o 3 2 2 2410.53 2246.42 55.00 o 4 2 2 78.85 67.89 6.65 o 5 2 2 397.02 400.10 15.42 o 6 2 2 4884.51 4662.52 86.23 o 7 2 2 211.77 246.69 10.83 o 8 2 2 957.92 1069.52 43.23 o 9 2 2 217.69 245.31 16.45 o 10 2 2 1061.71 1093.90 42.23 o 11 2 2 1.22 -5.65 23.88 o 12 2 2 415.60 422.37 42.59 o -12 3 2 115.03 88.91 28.10 o -11 3 2 31.83 -5.35 13.25 o -10 3 2 2431.02 2649.96 91.22 o -9 3 2 53.31 37.74 11.53 o -8 3 2 202.52 209.78 15.85 o -7 3 2 51.71 42.33 7.51 o -6 3 2 2685.62 2681.98 54.11 o -5 3 2 591.18 614.29 26.03 o -4 3 2 3082.85 3268.56 64.55 o -3 3 2 54.37 34.61 6.83 o -2 3 2 1187.12 1194.58 47.77 o -1 3 2 1397.41 1291.28 104.41 o 0 3 2 217.11 182.16 6.05 o 1 3 2 308.40 392.26 9.13 o 2 3 2 66.37 66.46 6.56 o 3 3 2 1424.97 1400.35 48.29 o 4 3 2 1183.73 1195.72 34.73 o 5 3 2 122.40 121.13 12.80 o 6 3 2 71.94 63.24 8.01 o 7 3 2 169.29 186.25 14.54 o 8 3 2 3.38 3.11 8.07 o 9 3 2 135.17 140.77 13.27 o 10 3 2 1223.21 1247.06 56.52 o 11 3 2 18.16 -2.23 15.38 o 12 3 2 7.42 -16.65 25.06 o -12 4 2 385.84 316.95 40.96 o -11 4 2 0.84 7.98 14.54 o -10 4 2 733.14 778.10 38.11 o -9 4 2 1156.30 1203.81 41.94 o -8 4 2 896.11 914.04 30.70 o -7 4 2 7.72 12.51 5.79 o -6 4 2 4178.12 4325.42 80.86 o -5 4 2 1657.23 1744.98 38.99 o -4 4 2 1943.25 2009.13 42.50 o -3 4 2 293.07 339.30 8.76 o -2 4 2 15049.08 15606.30 394.01 o -1 4 2 245.51 196.29 7.03 o 0 4 2 75.52 99.64 4.50 o 1 4 2 2123.60 2053.93 75.16 o 2 4 2 7600.69 7688.65 177.85 o 3 4 2 716.50 762.68 18.76 o 4 4 2 920.15 927.11 20.58 o 5 4 2 1012.28 1002.12 23.75 o 6 4 2 1766.72 1774.32 70.03 o 7 4 2 124.31 105.53 9.95 o 8 4 2 349.24 382.66 18.52 o 9 4 2 320.29 325.13 19.04 o 10 4 2 1756.23 1848.56 64.07 o 11 4 2 14.51 -2.83 27.87 o 12 4 2 105.12 103.44 26.82 o -11 5 2 23.22 21.34 15.01 o -10 5 2 841.49 791.90 40.94 o -9 5 2 283.80 260.92 32.45 o -8 5 2 249.16 246.93 21.50 o -7 5 2 489.74 491.87 16.98 o -6 5 2 205.61 209.96 14.31 o -5 5 2 4.28 3.91 4.14 o -4 5 2 635.96 617.40 32.65 o -3 5 2 1837.56 1779.22 64.06 o -2 5 2 1.86 2.98 6.75 o -1 5 2 11.40 4.27 2.25 o 0 5 2 128.89 79.04 4.98 o 1 5 2 250.16 209.78 10.20 o 2 5 2 9.44 28.02 5.90 o 3 5 2 397.66 417.51 18.54 o 4 5 2 167.06 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