#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2008930.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_2008930_Fobs loop_ _publ_author_name 'Seela, F.' 'Zulauf, M.' 'Reuter, H.' 'Kastner, G.' _publ_section_title ; 9-(2-Deoxy-\a-D-ribofuranosyl)-7-iodo-7-deazaadenine ; _journal_issue 9 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1560 _journal_page_last 1562 _journal_volume 55 _journal_year 1999 _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90.000 _cell_angle_beta 97.375 _cell_angle_gamma 90.000 _cell_length_a 8.5158 _cell_length_b 7.0115 _cell_length_c 10.9335 _exptl_crystal_F_000 368.00 _reflns_d_resolution_high 0.8409 _[local]_cod_data_source_file ka1326sup2.hkl _[local]_cod_data_source_block neulin21 #BEGIN Tags that were not found in dictionaries: _shelx_title ' ipr-2 in P2(1)' _shelx_refln_list_code 4 _shelx_f_calc_maximum 185.81 _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' 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 -7 0 440.65 481.75 27.61 o 2 -7 0 44.82 58.09 12.89 o 0 -6 0 4837.19 4698.40 102.07 o 1 -6 0 9.97 12.18 7.59 o 2 -6 0 1924.58 1871.41 63.10 o 3 -6 0 150.29 135.17 17.85 o 4 -6 0 1453.95 1465.92 50.93 o 5 -6 0 56.84 64.80 12.54 o 1 -5 0 1018.02 971.26 48.40 o 2 -5 0 57.48 44.15 15.01 o 3 -5 0 2097.13 1940.60 69.71 o 4 -5 0 221.43 213.21 24.22 o 5 -5 0 948.11 869.10 42.27 o 6 -5 0 264.04 275.27 24.57 o 0 -4 0 11244.04 10756.86 144.94 o 1 -4 0 88.23 61.31 16.96 o 2 -4 0 2727.25 2502.17 68.93 o 3 -4 0 245.37 206.61 23.00 o 4 -4 0 2208.04 2180.64 75.40 o 5 -4 0 72.26 63.05 14.66 o 6 -4 0 1274.64 1232.28 49.83 o 7 -4 0 551.56 592.75 29.58 o 1 -3 0 3195.39 3196.31 65.35 o 2 -3 0 143.75 139.86 16.44 o 3 -3 0 6213.21 6438.43 108.70 o 4 -3 0 341.47 302.42 28.86 o 5 -3 0 2386.37 2301.72 75.71 o 6 -3 0 494.29 500.23 33.30 o 7 -3 0 864.03 857.08 40.64 o 8 -3 0 290.89 311.38 22.28 o 0 -2 0 34198.71 37648.08 211.09 o 1 -2 0 397.62 377.10 19.20 o 2 -2 0 3625.20 3849.81 66.40 o 3 -2 0 765.54 813.44 32.97 o 4 -2 0 2453.86 2385.30 62.60 o 5 -2 0 172.05 145.67 20.86 o 6 -2 0 1223.53 1126.80 53.27 o 7 -2 0 859.12 774.94 39.41 o 8 -2 0 900.14 847.09 37.80 o 1 -1 0 148.72 140.08 6.38 o 2 -1 0 280.46 278.53 10.47 o 3 -1 0 5635.26 5455.34 164.29 o 4 -1 0 124.24 121.44 10.08 o 5 -1 0 2293.28 2201.58 104.74 o 6 -1 0 567.75 563.52 23.41 o 7 -1 0 1140.49 1084.93 53.55 o 8 -1 0 443.00 420.56 15.22 o 9 -1 0 791.19 745.56 30.67 o 1 0 0 233.76 225.57 6.07 o 2 0 0 21975.06 19863.64 77.63 o 3 0 0 2399.86 2511.10 29.11 o 4 0 0 8160.78 7862.07 61.75 o 5 0 0 435.35 440.85 22.16 o 6 0 0 2724.86 2669.84 51.59 o 7 0 0 1383.39 1341.03 31.55 o 8 0 0 1411.28 1455.39 40.60 o 9 0 0 448.27 438.53 21.94 o 10 0 0 253.20 264.42 13.61 o 1 1 0 337.61 373.02 31.92 o 2 1 0 259.14 278.06 11.00 o 3 1 0 5778.65 5734.23 71.03 o 4 1 0 101.48 93.49 6.36 o 5 1 0 2376.42 2243.82 46.01 o 6 1 0 555.57 547.68 22.52 o 7 1 0 1184.01 1199.68 36.66 o 8 1 0 437.90 379.13 17.17 o 9 1 0 808.35 755.03 31.39 o 0 2 0 34524.17 37938.49 149.88 o 1 2 0 403.89 433.33 11.91 o 2 2 0 3710.35 3968.99 47.67 o 3 2 0 798.49 881.33 24.42 o 4 2 0 2400.00 2439.01 45.57 o 5 2 0 214.64 227.96 10.61 o 6 2 0 1188.55 1187.24 38.65 o 7 2 0 897.93 954.14 31.08 o 8 2 0 898.91 854.90 26.62 o 9 2 0 349.77 312.87 16.62 o 1 3 0 3081.55 3046.66 36.48 o 2 3 0 122.09 124.80 5.83 o 3 3 0 6138.67 6454.67 78.28 o 4 3 0 310.56 333.85 36.64 o 5 3 0 2349.00 2396.52 54.29 o 6 3 0 476.46 463.86 19.31 o 7 3 0 843.41 809.23 27.15 o 8 3 0 280.50 256.55 11.14 o 9 3 0 562.80 530.79 24.26 o 0 4 0 11362.44 11215.59 102.46 o 1 4 0 84.60 84.98 3.36 o 2 4 0 2728.76 2690.18 51.38 o 3 4 0 231.74 205.17 10.79 o 4 4 0 2156.18 2158.25 84.71 o 5 4 0 67.78 68.52 4.24 o 6 4 0 1270.22 1301.29 46.45 o 7 4 0 557.90 498.91 32.06 o 8 4 0 841.07 858.83 31.21 o 1 5 0 1042.59 1068.62 28.83 o 2 5 0 54.01 49.98 10.42 o 3 5 0 2122.43 2084.16 49.29 o 4 5 0 225.25 218.52 13.26 o 5 5 0 931.22 915.35 31.96 o 6 5 0 272.30 253.36 14.50 o 7 5 0 299.50 303.41 12.91 o 8 5 0 192.35 207.27 10.96 o 0 6 0 4884.22 4667.18 71.65 o 1 6 0 8.39 9.00 2.47 o 2 6 0 1907.39 1845.10 43.97 o 3 6 0 140.07 141.87 6.71 o 4 6 0 1403.34 1414.03 34.18 o 5 6 0 54.73 55.09 8.12 o 6 6 0 850.02 858.68 33.69 o 1 7 0 454.59 457.72 13.27 o 2 7 0 41.08 37.26 8.65 o 3 7 0 903.66 882.87 36.19 o 4 7 0 93.96 101.20 3.71 o 5 7 0 504.82 526.73 23.54 o 0 8 0 1227.02 1130.55 36.07 o 1 8 0 1.23 3.00 2.47 o 2 8 0 482.31 458.00 22.12 o -2 -7 1 42.65 38.84 10.42 o -1 -7 1 781.09 873.92 36.35 o 0 -7 1 122.29 113.06 11.31 o 1 -7 1 956.39 984.51 39.23 o 2 -7 1 63.94 56.68 12.01 o -5 -6 1 36.90 43.96 10.06 o -4 -6 1 1006.49 1019.78 41.56 o -3 -6 1 64.37 90.06 15.54 o -2 -6 1 1138.90 1219.31 48.37 o -1 -6 1 150.41 147.37 19.61 o 0 -6 1 2189.47 2111.27 48.72 o 1 -6 1 252.38 232.52 23.34 o 2 -6 1 790.49 788.35 41.17 o 3 -6 1 84.39 115.68 14.84 o 4 -6 1 690.94 696.44 35.81 o 5 -6 1 81.43 62.87 15.01 o -6 -5 1 160.70 145.24 19.08 o -5 -5 1 1192.23 1164.28 50.51 o -4 -5 1 19.39 20.13 9.89 o -3 -5 1 2081.25 2161.49 72.03 o -2 -5 1 12.93 29.66 9.53 o -1 -5 1 1210.63 1163.72 53.29 o 0 -5 1 220.98 231.12 17.68 o 1 -5 1 1526.97 1418.76 59.13 o 2 -5 1 405.54 412.92 32.23 o 3 -5 1 2018.05 1739.34 65.18 o 4 -5 1 874.90 810.75 44.57 o 5 -5 1 1140.56 1049.12 50.31 o 6 -5 1 375.15 371.51 27.07 o -7 -4 1 156.77 173.51 16.61 o -6 -4 1 2362.42 2232.62 67.03 o -5 -4 1 119.20 99.11 19.26 o -4 -4 1 3101.51 3125.54 90.92 o -3 -4 1 399.40 356.90 29.93 o -2 -4 1 4074.08 3965.08 90.05 o -1 -4 1 154.46 174.49 17.33 o 0 -4 1 8011.64 8086.54 87.95 o 1 -4 1 239.28 244.87 22.47 o 2 -4 1 3033.18 2867.52 76.88 o 3 -4 1 257.68 248.90 26.89 o 4 -4 1 2290.98 2389.55 81.36 o 5 -4 1 200.69 224.14 27.93 o 6 -4 1 1324.24 1403.06 53.94 o 7 -4 1 603.49 653.49 32.24 o -8 -3 1 496.33 474.79 26.73 o -7 -3 1 490.92 522.54 31.16 o -6 -3 1 496.74 440.02 33.66 o -5 -3 1 2257.82 2058.73 70.79 o -4 -3 1 476.29 454.01 33.51 o -3 -3 1 3663.26 3896.64 87.85 o -2 -3 1 312.78 364.94 23.38 o -1 -3 1 1225.69 1145.91 39.43 o 0 -3 1 389.86 407.68 16.85 o 1 -3 1 1478.01 1289.88 42.24 o 2 -3 1 739.03 837.95 36.13 o 3 -3 1 3320.46 3119.08 81.29 o 4 -3 1 1187.20 1295.72 55.11 o 5 -3 1 1887.08 1872.36 70.38 o 6 -3 1 354.85 397.26 31.32 o 7 -3 1 777.72 680.60 36.36 o -8 -2 1 2100.72 2102.87 58.63 o -7 -2 1 155.63 169.11 18.91 o -6 -2 1 4339.81 4106.11 101.16 o -5 -2 1 207.69 235.38 23.17 o -4 -2 1 5883.58 5810.29 101.14 o -3 -2 1 721.09 738.38 33.13 o -2 -2 1 7803.01 7687.19 100.81 o -1 -2 1 1069.15 1086.13 32.55 o 0 -2 1 19340.63 20924.86 380.79 o 1 -2 1 789.49 830.82 29.70 o 2 -2 1 6586.91 6283.15 92.84 o 3 -2 1 911.74 917.33 37.65 o 4 -2 1 4966.04 4970.76 97.72 o 5 -2 1 688.45 585.04 37.29 o 6 -2 1 2359.45 2319.02 77.04 o 7 -2 1 1379.71 1343.20 52.72 o 8 -2 1 654.88 713.97 33.49 o -10 -1 1 176.34 189.76 7.95 o -9 -1 1 650.75 634.09 27.64 o -8 -1 1 515.10 488.76 42.68 o -7 -1 1 633.13 634.57 24.11 o -6 -1 1 617.63 680.31 26.25 o -5 -1 1 4222.03 4003.89 69.89 o -4 -1 1 856.01 874.87 25.67 o -3 -1 1 9312.85 9253.62 92.64 o -2 -1 1 385.64 410.71 13.34 o -1 -1 1 4606.39 4608.65 104.31 o 0 -1 1 581.49 638.71 9.17 o 1 -1 1 3525.61 3800.21 45.73 o 2 -1 1 3628.62 3687.05 86.14 o 3 -1 1 6560.24 6767.45 65.85 o 4 -1 1 2963.06 3201.65 82.90 o 5 -1 1 3112.44 3131.72 56.44 o 6 -1 1 613.23 669.72 25.54 o 7 -1 1 1218.92 1165.80 38.62 o 8 -1 1 212.37 212.63 27.57 o 9 -1 1 640.20 616.12 28.17 o -10 0 1 315.85 291.56 16.09 o -9 0 1 221.68 210.68 12.37 o -8 0 1 2112.53 2129.08 35.41 o -7 0 1 111.97 110.06 3.00 o -6 0 1 3689.14 3655.56 97.43 o -5 0 1 20.87 17.13 2.30 o -4 0 1 3359.86 3397.16 39.45 o -3 0 1 1273.14 1275.42 20.88 o -2 0 1 1314.46 1308.54 19.27 o -1 0 1 12.62 4.59 1.59 o 1 0 1 366.28 357.20 6.97 o 2 0 1 2231.59 2218.38 27.70 o 3 0 1 13.40 7.42 3.35 o 4 0 1 3374.03 3361.46 58.63 o 5 0 1 129.19 112.76 5.30 o 6 0 1 1981.15 1931.50 39.80 o 7 0 1 1023.17 961.72 26.49 o 8 0 1 530.98 540.68 17.18 o 9 0 1 599.58 574.20 27.98 o -10 1 1 180.15 176.86 9.19 o -9 1 1 630.33 638.62 28.70 o -8 1 1 528.76 501.20 33.47 o -7 1 1 580.29 560.25 23.04 o -6 1 1 642.97 682.75 25.02 o -5 1 1 4191.73 3987.61 62.35 o -4 1 1 895.45 976.19 39.41 o -3 1 1 9284.47 9426.85 75.09 o -2 1 1 395.13 432.84 14.23 o -1 1 1 4574.69 4644.77 40.55 o 0 1 1 543.52 592.85 12.22 o 1 1 1 3370.07 3556.41 50.93 o 2 1 1 3613.84 3850.69 43.25 o 3 1 1 6534.99 7031.07 93.09 o 4 1 1 2939.30 3285.75 51.55 o 5 1 1 3087.20 3040.87 62.77 o 6 1 1 591.98 640.53 25.00 o 7 1 1 1201.33 1154.27 53.92 o 8 1 1 199.35 211.02 9.54 o 9 1 1 632.58 586.33 28.17 o -9 2 1 186.22 176.53 9.01 o -8 2 1 2132.38 2109.70 41.84 o -7 2 1 125.64 107.77 6.01 o -6 2 1 4376.55 4351.31 112.85 o -5 2 1 166.38 190.04 15.20 o -4 2 1 5849.26 5924.88 127.08 o -3 2 1 697.58 697.93 23.15 o -2 2 1 7607.75 7484.78 123.46 o -1 2 1 1078.24 1187.74 37.41 o 0 2 1 19068.47 20617.99 148.59 o 1 2 1 818.14 862.72 17.00 o 2 2 1 6486.43 6547.49 67.33 o 3 2 1 898.57 940.38 27.12 o 4 2 1 4961.93 5034.79 69.03 o 5 2 1 686.80 646.47 23.97 o 6 2 1 2384.71 2467.99 63.59 o 7 2 1 1363.13 1402.90 37.58 o 8 2 1 649.98 694.28 24.99 o 9 2 1 643.85 654.53 26.57 o -9 3 1 590.09 630.75 26.21 o -8 3 1 487.15 470.70 19.83 o -7 3 1 449.04 476.38 18.06 o -6 3 1 491.01 530.16 24.62 o -5 3 1 2314.04 2166.20 52.12 o -4 3 1 491.37 528.53 18.62 o -3 3 1 3737.37 3956.71 62.82 o -2 3 1 316.05 337.32 14.17 o -1 3 1 1316.82 1258.78 29.07 o 0 3 1 372.75 371.41 10.29 o 1 3 1 1456.78 1323.51 24.62 o 2 3 1 785.41 840.88 26.36 o 3 3 1 3401.06 3239.45 107.44 o 4 3 1 1216.57 1277.14 67.08 o 5 3 1 1899.55 1890.62 50.33 o 6 3 1 359.60 360.65 35.75 o 7 3 1 781.59 779.77 44.35 o 8 3 1 219.20 230.30 12.02 o 9 3 1 419.94 443.87 20.34 o -8 4 1 1180.16 1173.49 38.02 o -7 4 1 178.99 171.41 6.89 o -6 4 1 2421.89 2343.00 49.84 o -5 4 1 135.59 138.35 6.71 o -4 4 1 3146.30 3156.05 66.36 o -3 4 1 412.72 394.85 16.65 o -2 4 1 4091.47 3969.33 105.63 o -1 4 1 152.77 153.27 9.19 o 0 4 1 7976.53 8078.42 61.91 o 1 4 1 258.16 241.55 7.79 o 2 4 1 3035.67 2988.16 55.12 o 3 4 1 252.94 268.17 11.14 o 4 4 1 2306.23 2312.22 57.66 o 5 4 1 212.39 233.18 10.78 o 6 4 1 1350.32 1508.15 64.63 o 7 4 1 598.98 623.71 50.84 o 8 4 1 532.36 537.82 24.25 o -8 5 1 189.24 195.78 9.19 o -7 5 1 312.95 311.04 13.97 o -6 5 1 140.16 143.28 31.62 o -5 5 1 1205.08 1253.49 35.93 o -4 5 1 21.98 21.72 6.71 o -3 5 1 2067.31 2046.43 49.27 o -2 5 1 14.28 10.95 11.30 o -1 5 1 1206.86 1113.97 35.82 o 0 5 1 202.06 194.13 5.83 o 1 5 1 1490.93 1391.93 33.93 o 2 5 1 409.51 374.15 16.64 o 3 5 1 2092.62 2020.82 49.27 o 4 5 1 869.37 892.04 30.72 o 5 5 1 1182.04 1204.10 54.24 o 6 5 1 358.41 361.57 13.62 o 7 5 1 416.52 457.35 23.35 o -7 6 1 69.85 79.99 3.53 o -6 6 1 1029.36 1090.64 38.88 o -5 6 1 36.67 37.61 2.47 o -4 6 1 1032.74 1125.63 60.22 o -3 6 1 64.34 62.69 13.95 o -2 6 1 1132.04 1088.54 33.61 o -1 6 1 152.52 148.08 4.95 o 0 6 1 2139.28 2035.89 44.41 o 1 6 1 279.60 269.35 9.73 o 2 6 1 755.36 732.47 32.64 o 3 6 1 97.60 99.80 3.36 o 4 6 1 658.03 684.60 24.10 o 5 6 1 97.53 110.03 6.71 o 6 6 1 459.37 502.74 23.89 o -5 7 1 533.44 527.69 24.43 o -4 7 1 52.41 51.91 3.53 o -3 7 1 1049.38 1101.47 38.71 o -2 7 1 44.66 36.55 2.47 o -1 7 1 770.75 803.29 34.76 o 0 7 1 111.78 102.10 6.18 o 1 7 1 924.68 897.18 22.36 o 2 7 1 65.93 68.16 6.36 o 3 7 1 946.97 1026.27 36.91 o 4 7 1 268.78 260.04 13.61 o 5 7 1 544.24 578.69 25.14 o -2 8 1 574.40 589.23 25.14 o -1 8 1 41.81 38.14 1.94 o 0 8 1 1130.70 1134.58 24.86 o 1 8 1 45.08 47.50 1.94 o 2 8 1 506.48 522.65 23.36 o -2 -7 2 52.99 47.85 12.36 o -1 -7 2 366.27 404.75 25.83 o 0 -7 2 55.76 46.79 8.83 o 1 -7 2 563.75 621.10 29.93 o 2 -7 2 85.82 82.48 13.42 o -5 -6 2 49.32 62.86 9.89 o -4 -6 2 1250.36 1182.54 46.78 o -3 -6 2 45.37 32.67 12.89 o -2 -6 2 2046.33 2000.10 63.68 o -1 -6 2 122.16 102.29 19.79 o 0 -6 2 2504.96 2517.85 52.22 o 1 -6 2 318.66 323.01 27.77 o 2 -6 2 1519.34 1453.77 53.30 o 3 -6 2 221.75 220.43 23.86 o 4 -6 2 935.59 870.28 39.05 o -6 -5 2 172.33 199.32 21.03 o -5 -5 2 1508.95 1567.50 56.49 o -4 -5 2 25.27 21.01 15.36 o -3 -5 2 2495.99 2472.46 78.88 o -2 -5 2 56.51 68.52 14.13 o -1 -5 2 1951.79 1866.04 72.93 o 0 -5 2 222.56 209.90 37.31 o 1 -5 2 3041.53 3060.22 87.78 o 2 -5 2 173.40 165.97 24.57 o 3 -5 2 1658.56 1654.66 62.68 o 4 -5 2 818.62 829.70 43.48 o 5 -5 2 1279.46 1257.49 50.71 o 6 -5 2 255.97 272.24 21.39 o -7 -4 2 24.99 10.42 9.71 o -6 -4 2 1865.79 1852.49 61.45 o -5 -4 2 81.53 76.30 18.72 o -4 -4 2 1835.14 1911.79 74.82 o -3 -4 2 179.46 188.63 24.57 o -2 -4 2 3433.74 3511.36 86.95 o -1 -4 2 437.17 489.20 30.31 o 0 -4 2 3449.53 3502.42 58.31 o 1 -4 2 613.12 633.05 36.21 o 2 -4 2 1867.55 1627.81 63.33 o 3 -4 2 132.43 127.76 22.09 o 4 -4 2 1168.67 1192.78 56.98 o 5 -4 2 327.45 317.92 28.48 o 6 -4 2 516.80 531.80 34.36 o 7 -4 2 651.77 631.84 33.13 o -8 -3 2 519.79 491.68 27.27 o -7 -3 2 492.76 479.34 29.75 o -6 -3 2 182.38 180.64 21.92 o -5 -3 2 1725.38 1538.02 64.94 o -4 -3 2 201.03 229.71 26.17 o -3 -3 2 3678.16 3592.88 85.95 o -2 -3 2 556.17 611.68 34.10 o -1 -3 2 3144.59 3030.77 67.90 o 0 -3 2 694.03 665.91 48.06 o 1 -3 2 6747.63 6922.12 105.57 o 2 -3 2 487.12 562.12 33.71 o 3 -3 2 2654.99 2586.70 75.27 o 4 -3 2 2336.64 2497.44 78.65 o 5 -3 2 1839.20 1898.25 70.33 o 6 -3 2 607.54 594.65 38.46 o 7 -3 2 409.70 405.78 26.19 o -8 -2 2 1670.56 1575.79 51.53 o -7 -2 2 53.52 38.85 14.30 o -6 -2 2 3482.54 3363.67 91.28 o -5 -2 2 263.49 216.38 23.35 o -4 -2 2 3076.27 3076.03 75.50 o -3 -2 2 110.60 121.78 16.08 o -2 -2 2 8632.56 8238.78 109.03 o -1 -2 2 279.54 343.27 19.86 o 0 -2 2 6855.74 7064.89 82.31 o 1 -2 2 684.07 703.99 29.43 o 2 -2 2 3672.05 3543.83 72.47 o 3 -2 2 40.12 60.22 10.95 o 4 -2 2 1735.75 1848.95 63.87 o 5 -2 2 260.16 253.85 25.12 o 6 -2 2 1037.30 904.83 47.66 o 7 -2 2 870.33 859.13 41.71 o 8 -2 2 554.25 595.03 30.28 o -10 -1 2 147.00 137.62 6.54 o -9 -1 2 1056.69 1042.88 37.47 o -8 -1 2 963.28 960.51 29.12 o -7 -1 2 814.16 818.55 29.11 o -6 -1 2 549.01 526.20 20.92 o -5 -1 2 2525.19 2353.00 47.87 o -4 -1 2 249.42 256.67 10.80 o -3 -1 2 6441.75 6598.44 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