#------------------------------------------------------------------------------ #$Date: 2016-04-06 22:07:23 +0300 (Wed, 06 Apr 2016) $ #$Revision: 181918 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/30/04/2300472.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2300472 _cell_angle_alpha 90.000 _cell_angle_beta 98.108 _cell_angle_gamma 90.000 _cell_length_a 23.0151 _cell_length_b 8.9752 _cell_length_c 12.3404 _exptl_crystal_F_000 1436.00 _reflns_d_resolution_high 0.7676 _cod_data_source_file kk5175Cu2sup7.hkl _cod_data_source_block Cu2 #BEGIN Tags that were not found in dictionaries: _shelx_title ' C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 439.52 _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, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -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 4 0 0 56525.55 42956.25 563.24 o 6 0 0 7861.08 7812.69 105.51 o 8 0 0 15219.24 15012.89 260.88 o 10 0 0 59549.61 56981.00 687.35 o 12 0 0 21777.65 22143.62 297.52 o 14 0 0 3531.73 3753.01 118.29 o 16 0 0 32635.05 32465.49 609.42 o 18 0 0 26318.20 26247.56 430.86 o 20 0 0 19482.35 19824.89 266.82 o 22 0 0 12209.31 11951.35 220.05 o 24 0 0 11148.20 10451.89 306.54 o 26 0 0 10125.37 9762.91 308.16 o 28 0 0 139.31 229.37 50.88 o 3 1 0 29024.42 26819.55 261.35 o 5 1 0 15780.08 15548.97 158.17 o 7 1 0 10006.77 10317.31 112.16 o 9 1 0 21239.19 20673.10 170.07 o 11 1 0 15186.95 16379.30 145.94 o 13 1 0 5570.21 5799.30 104.48 o 15 1 0 22596.97 23201.68 194.06 o 17 1 0 9278.03 8964.38 144.40 o 19 1 0 1556.67 1610.25 61.05 o 21 1 0 15258.18 14721.83 229.60 o 23 1 0 3973.17 3974.44 140.52 o 25 1 0 6903.11 6718.44 196.49 o 27 1 0 4067.12 4084.97 138.38 o 29 1 0 40.31 45.64 26.00 o 0 2 0 9455.00 9972.62 245.92 o 2 2 0 26.19 42.30 8.80 o 4 2 0 4950.34 5059.80 62.90 o 6 2 0 24104.81 22056.99 217.55 o 8 2 0 8739.11 8421.29 88.96 o 10 2 0 40337.70 40986.18 600.85 o 12 2 0 7852.30 7632.51 99.35 o 14 2 0 4379.74 4560.98 112.30 o 16 2 0 672.31 640.03 25.37 o 18 2 0 350.10 397.10 26.24 o 20 2 0 227.24 250.05 26.09 o 22 2 0 184.27 193.65 48.60 o 24 2 0 4196.85 4244.98 149.94 o 26 2 0 5742.39 5677.61 183.86 o 28 2 0 3011.82 2489.55 124.87 o 1 3 0 10058.23 10300.97 228.03 o 3 3 0 10106.07 9778.83 113.11 o 5 3 0 2182.61 2016.95 35.67 o 7 3 0 485.90 780.40 22.21 o 9 3 0 86.15 75.37 8.90 o 11 3 0 6383.00 5784.34 71.49 o 13 3 0 18975.73 18838.99 161.23 o 15 3 0 89.39 72.89 8.78 o 17 3 0 596.17 593.62 24.93 o 19 3 0 23.92 15.09 12.91 o 21 3 0 5815.54 5944.92 145.35 o 23 3 0 9932.42 9619.15 279.43 o 25 3 0 52.01 71.83 20.61 o 27 3 0 160.13 101.23 30.15 o 0 4 0 9029.77 8508.02 273.14 o 2 4 0 34940.30 33759.94 513.00 o 4 4 0 12744.94 12296.42 144.81 o 6 4 0 63.30 51.13 9.91 o 8 4 0 11958.11 11276.57 125.39 o 10 4 0 1048.67 814.24 26.96 o 12 4 0 4116.14 3971.58 55.00 o 14 4 0 9105.20 8643.30 102.29 o 16 4 0 1457.52 1672.53 49.90 o 18 4 0 8616.51 8575.98 121.50 o 20 4 0 2544.08 2860.34 99.15 o 22 4 0 4630.16 4456.29 111.26 o 24 4 0 1890.54 1947.92 89.75 o 26 4 0 1087.45 967.70 67.06 o 1 5 0 10954.12 11480.10 179.09 o 3 5 0 9342.63 8965.66 164.09 o 5 5 0 7442.36 7314.64 110.63 o 7 5 0 9397.26 9397.99 117.93 o 9 5 0 235.17 170.57 13.88 o 11 5 0 14741.53 15031.32 218.00 o 13 5 0 9507.14 9936.15 196.94 o 15 5 0 3217.66 3017.13 67.86 o 17 5 0 5006.67 4562.51 86.03 o 19 5 0 299.80 280.88 19.14 o 21 5 0 6696.85 5943.64 151.37 o 23 5 0 3722.45 3541.81 161.25 o 25 5 0 3978.68 3668.64 126.41 o 0 6 0 35557.19 35843.79 448.68 o 2 6 0 416.33 384.04 25.19 o 4 6 0 491.02 531.20 33.29 o 6 6 0 416.03 475.39 21.53 o 8 6 0 3060.71 2951.89 75.68 o 10 6 0 11774.39 11745.86 179.15 o 12 6 0 3506.88 3557.53 107.63 o 14 6 0 410.84 411.70 24.43 o 16 6 0 1159.39 1066.33 35.23 o 18 6 0 650.25 572.28 39.96 o 20 6 0 808.43 696.66 50.82 o 22 6 0 1747.85 1674.19 81.98 o 24 6 0 1500.71 1557.13 81.75 o 1 7 0 3457.65 3671.03 68.14 o 3 7 0 1541.94 1537.52 100.29 o 5 7 0 5451.76 5419.97 193.82 o 7 7 0 6759.59 6843.83 176.12 o 9 7 0 1873.48 1833.60 77.80 o 11 7 0 14555.01 14321.79 294.90 o 13 7 0 1090.01 1120.49 72.78 o 15 7 0 6657.53 6900.41 143.15 o 17 7 0 397.97 446.31 39.92 o 19 7 0 299.59 243.51 67.11 o 21 7 0 1562.19 1655.46 102.71 o 23 7 0 1352.41 1320.35 94.54 o 0 8 0 11874.40 11066.83 439.32 o 2 8 0 5125.77 5192.97 111.53 o 4 8 0 2540.11 2475.55 97.60 o 6 8 0 11971.53 12160.98 226.77 o 8 8 0 87.86 129.59 22.53 o 10 8 0 21097.44 20391.77 374.37 o 12 8 0 1887.66 1946.41 102.51 o 14 8 0 2339.01 2503.25 117.70 o 16 8 0 5959.42 5974.88 191.89 o 18 8 0 430.12 598.31 77.95 o 20 8 0 6005.01 6250.95 207.83 o 1 9 0 10066.05 9358.15 300.91 o 3 9 0 7068.63 7013.38 256.97 o 5 9 0 3857.09 3787.11 141.89 o 7 9 0 424.34 429.70 49.71 o 9 9 0 49.70 69.16 26.61 o 11 9 0 4293.78 4321.17 161.80 o 13 9 0 6148.45 6134.82 200.67 o 15 9 0 1232.98 1374.00 114.64 o 17 9 0 2755.37 2784.08 167.32 o 0 10 0 418.98 378.44 94.22 o 2 10 0 387.60 354.79 64.18 o 4 10 0 4252.41 4299.51 159.23 o 6 10 0 997.87 1046.54 115.57 o 8 10 0 20.01 38.98 24.06 o 10 10 0 3829.31 3970.11 162.04 o 12 10 0 562.29 653.68 70.42 o 14 10 0 2650.15 2593.68 135.96 o 1 11 0 425.25 344.91 55.49 o 3 11 0 48.56 20.42 26.16 o 5 11 0 32.21 48.92 28.70 o 7 11 0 2441.58 2335.77 126.42 o 9 11 0 233.67 144.96 41.44 o -29 1 1 1.68 -25.74 25.74 o -27 1 1 1565.60 1734.61 101.88 o -25 1 1 236.51 244.24 40.33 o -23 1 1 29.93 38.43 13.95 o -21 1 1 6108.02 6209.14 112.47 o -19 1 1 1675.98 1700.99 50.84 o -17 1 1 10518.75 10369.75 136.51 o -15 1 1 1879.82 1901.81 40.55 o -13 1 1 616.13 698.84 23.97 o -11 1 1 1244.21 1307.81 35.04 o -9 1 1 37015.34 37076.46 304.61 o -7 1 1 15.87 12.80 4.01 o -5 1 1 31366.82 29375.62 292.50 o -3 1 1 574.55 607.02 15.15 o -1 1 1 7002.78 6761.55 225.89 o 1 1 1 9143.12 9419.51 140.97 o 3 1 1 12034.53 12367.51 129.00 o 5 1 1 293.21 303.28 12.75 o 7 1 1 4343.29 4536.44 79.10 o 9 1 1 10433.70 11150.51 117.15 o 11 1 1 315.73 382.94 22.19 o 13 1 1 450.37 438.46 26.30 o 15 1 1 420.10 416.17 20.50 o 17 1 1 831.23 861.41 37.59 o 19 1 1 5571.09 5651.48 118.93 o 21 1 1 570.17 573.03 36.64 o 23 1 1 1028.01 1057.70 71.36 o 25 1 1 110.31 161.02 30.26 o 27 1 1 1011.74 995.30 83.73 o 29 1 1 66.28 66.82 24.69 o -28 2 1 1.44 -19.29 22.50 o -26 2 1 28.06 28.52 21.80 o -24 2 1 281.08 234.43 46.64 o -22 2 1 2998.91 3056.22 83.16 o -20 2 1 78.69 82.58 15.90 o -18 2 1 948.54 995.39 39.27 o -16 2 1 1411.82 1416.03 41.89 o -14 2 1 5206.78 5440.38 85.60 o -12 2 1 1849.92 2228.26 52.73 o -10 2 1 170.88 218.22 12.37 o -8 2 1 6439.65 6841.70 97.98 o -6 2 1 359.33 263.36 15.21 o -4 2 1 401.97 394.18 14.17 o -2 2 1 636.12 681.67 32.46 o 0 2 1 430.68 420.09 18.06 o 2 2 1 52.48 79.88 8.40 o 4 2 1 8011.39 8327.06 77.88 o 6 2 1 9663.89 9632.77 84.85 o 8 2 1 972.48 1078.64 31.07 o 10 2 1 29820.69 31207.46 286.47 o 12 2 1 73.79 81.81 12.06 o 14 2 1 106.21 94.37 13.55 o 16 2 1 732.40 662.95 33.64 o 18 2 1 106.13 64.02 15.76 o 20 2 1 26.52 -12.73 12.73 o 22 2 1 2599.53 2567.66 109.28 o 24 2 1 1639.77 1692.82 79.52 o 26 2 1 957.84 1079.35 66.52 o 28 2 1 3.42 24.08 17.35 o -27 3 1 1215.78 1253.28 76.32 o -25 3 1 230.02 251.33 36.14 o -23 3 1 1576.42 1841.82 104.13 o -21 3 1 8.61 10.83 8.71 o -19 3 1 1615.39 1586.28 56.85 o -17 3 1 1353.87 1392.35 44.03 o -15 3 1 3103.92 3467.08 65.69 o -13 3 1 216.71 269.59 18.36 o -11 3 1 17451.82 19963.50 194.82 o -9 3 1 583.96 606.61 23.27 o -7 3 1 19012.94 19839.01 165.76 o -5 3 1 24677.19 24259.56 202.22 o -3 3 1 749.21 858.46 22.61 o -1 3 1 1464.44 1373.75 41.30 o 1 3 1 7579.00 7712.09 163.12 o 3 3 1 1127.84 1128.82 31.03 o 5 3 1 5880.15 6518.80 78.44 o 7 3 1 2723.87 2858.16 44.07 o 9 3 1 16228.55 17902.17 166.12 o 11 3 1 3913.92 4198.49 55.03 o 13 3 1 3550.61 3896.01 56.22 o 15 3 1 187.88 238.89 20.59 o 17 3 1 941.35 1067.15 45.44 o 19 3 1 5034.82 5175.99 109.10 o 21 3 1 244.61 274.05 31.25 o 23 3 1 377.74 405.52 38.35 o 25 3 1 563.53 517.01 45.02 o 27 3 1 2166.09 2327.90 118.33 o -28 4 1 1377.98 1382.38 83.60 o -26 4 1 274.26 308.49 43.16 o -24 4 1 82.60 127.59 28.01 o -22 4 1 1172.31 944.17 60.33 o -20 4 1 1822.96 1873.77 57.49 o -18 4 1 579.73 508.79 28.58 o -16 4 1 1138.25 1145.36 35.68 o -14 4 1 0.00 -1.58 7.63 o -12 4 1 299.28 340.50 16.23 o -10 4 1 4898.51 5497.39 124.02 o -8 4 1 877.92 1006.95 36.92 o -6 4 1 3.55 21.01 5.43 o -4 4 1 26.58 13.14 5.81 o -2 4 1 12161.93 12784.59 178.91 o 0 4 1 7648.11 7683.66 266.64 o 2 4 1 409.22 412.15 26.44 o 4 4 1 1404.93 1466.85 41.47 o 6 4 1 5640.67 5719.94 77.60 o 8 4 1 89.81 72.53 10.35 o 10 4 1 13.85 14.31 6.00 o 12 4 1 1504.50 1656.23 33.97 o 14 4 1 301.49 372.31 17.93 o 16 4 1 2077.81 2126.40 52.54 o 18 4 1 954.94 994.36 46.44 o 20 4 1 177.80 99.55 22.86 o 22 4 1 632.44 576.07 36.70 o 24 4 1 1145.12 1241.02 59.84 o 26 4 1 95.66 124.95 28.01 o -27 5 1 879.51 949.95 76.82 o -25 5 1 5.99 12.11 20.53 o -23 5 1 145.08 156.91 28.62 o -21 5 1 921.41 749.26 52.97 o -19 5 1 706.03 764.29 32.48 o -17 5 1 55.73 24.90 15.89 o -15 5 1 449.19 466.77 24.69 o -13 5 1 105.71 91.46 17.74 o -11 5 1 995.13 1102.25 56.26 o -9 5 1 1.12 9.73 7.79 o -7 5 1 211.00 212.45 13.44 o -5 5 1 4091.43 4390.83 79.08 o -3 5 1 737.45 908.18 43.79 o -1 5 1 2459.72 2585.40 86.11 o 1 5 1 3348.40 3837.42 132.43 o 3 5 1 772.27 831.43 41.49 o 5 5 1 4600.34 4607.77 80.15 o 7 5 1 1242.79 1283.60 34.80 o 9 5 1 2635.80 2782.38 68.72 o 11 5 1 2136.54 2358.32 58.54 o 13 5 1 338.51 352.22 20.86 o 15 5 1 1375.56 1367.76 47.26 o 17 5 1 53.86 35.43 6.85 o 19 5 1 1.77 31.61 13.71 o 21 5 1 238.07 289.40 44.90 o 23 5 1 0.92 -19.72 19.72 o 25 5 1 404.02 450.01 45.53 o -24 6 1 433.95 467.47 47.50 o -22 6 1 37.23 28.81 19.95 o -20 6 1 107.78 65.87 25.29 o -18 6 1 135.54 153.25 24.43 o -16 6 1 41.47 58.01 10.02 o -14 6 1 20.01 2.43 11.66 o -12 6 1 107.03 85.90 17.83 o -10 6 1 1701.49 1795.62 59.90 o -8 6 1 298.51 228.70 26.17 o -6 6 1 3354.20 3460.94 77.70 o -4 6 1 1038.00 1098.33 50.24 o -2 6 1 661.63 814.20 44.67 o 0 6 1 951.56 1057.91 50.57 o 2 6 1 5729.97 5845.53 103.45 o 4 6 1 271.06 326.57 21.34 o 6 6 1 77.64 90.21 10.51 o 8 6 1 55.53 58.88 14.10 o 10 6 1 975.36 939.06 42.07 o 12 6 1 949.40 974.53 55.90 o 14 6 1 662.11 683.89 38.43 o 16 6 1 27.67 46.36 17.38 o 18 6 1 1855.38 1574.39 90.77 o 20 6 1 1397.94 1386.71 70.10 o 22 6 1 209.99 151.98 27.97 o 24 6 1 95.69 141.21 47.29 o -23 7 1 80.32 53.82 33.60 o -21 7 1 165.41 248.29 45.58 o -19 7 1 149.66 196.31 40.13 o -17 7 1 59.97 25.84 15.88 o -15 7 1 943.25 925.20 68.97 o -13 7 1 371.09 383.26 43.58 o -11 7 1 1742.15 1682.23 63.25 o -9 7 1 708.36 707.32 40.14 o -7 7 1 825.84 845.47 42.50 o -5 7 1 661.07 712.15 42.31 o -3 7 1 565.15 690.00 77.33 o -1 7 1 2716.41 3171.05 142.09 o 1 7 1 614.29 728.83 47.60 o 3 7 1 811.82 774.63 38.31 o 5 7 1 573.93 602.42 32.96 o 7 7 1 190.24 214.61 23.56 o 9 7 1 130.40 100.33 18.68 o 11 7 1 1591.45 1624.98 84.60 o 13 7 1 742.15 708.52 37.57 o 15 7 1 0.10 7.26 11.58 o 17 7 1 4.31 14.86 27.78 o 19 7 1 209.87 200.32 40.71 o 21 7 1 750.01 684.31 70.88 o 23 7 1 607.17 681.10 69.13 o -20 8 1 131.32 109.03 33.30 o -18 8 1 1309.25 1271.17 89.53 o -16 8 1 0.12 -3.54 24.74 o -14 8 1 1581.78 1642.93 94.76 o -12 8 1 1738.70 1610.72 80.42 o -10 8 1 2914.54 2752.22 102.58 o -8 8 1 5.85 -6.42 16.16 o -6 8 1 2167.54 2261.81 81.45 o -4 8 1 1.59 -2.86 15.75 o -2 8 1 392.36 359.47 55.42 o 0 8 1 0.18 -4.14 10.77 o 2 8 1 11.16 17.11 11.03 o 4 8 1 5.26 26.89 37.70 o 6 8 1 1738.83 1671.80 48.50 o 8 8 1 3.12 4.18 17.03 o 10 8 1 13023.40 12489.46 278.28 o 12 8 1 73.79 35.92 24.96 o 14 8 1 227.22 222.79 39.55 o 16 8 1 264.76 298.69 45.68 o 18 8 1 105.69 41.40 41.02 o 20 8 1 8.89 54.36 32.28 o -19 9 1 366.10 365.30 55.25 o -17 9 1 359.36 431.42 55.44 o -15 9 1 1365.60 1310.21 90.65 o -13 9 1 22.03 28.01 24.19 o -11 9 1 5.85 7.42 21.83 o -9 9 1 883.05 766.96 66.99 o -7 9 1 317.07 317.54 44.28 o -5 9 1 2677.45 2505.63 112.62 o -3 9 1 397.55 513.64 50.34 o -1 9 1 50.81 69.05 26.44 o 1 9 1 157.28 195.74 51.22 o 3 9 1 1.23 18.52 28.31 o 5 9 1 444.98 406.54 64.04 o 7 9 1 310.27 357.35 46.97 o 9 9 1 341.76 266.77 41.77 o 11 9 1 362.79 384.87 51.14 o 13 9 1 10.46 37.44 28.70 o 15 9 1 102.14 140.37 45.69 o 17 9 1 96.37 164.26 48.63 o -14 10 1 0.68 4.60 30.88 o -12 10 1 175.90 221.38 43.79 o -10 10 1 1584.31 1599.04 101.65 o -8 10 1 27.84 21.47 44.15 o -6 10 1 140.77 151.01 34.98 o -4 10 1 1097.58 1165.89 80.34 o -2 10 1 3434.38 3419.75 136.36 o 0 10 1 763.43 747.73 76.79 o 2 10 1 0.77 0.52 53.96 o 4 10 1 526.13 401.83 66.25 o 6 10 1 0.01 3.45 27.35 o 8 10 1 238.70 225.69 39.30 o 10 10 1 770.02 729.24 71.44 o 12 10 1 173.73 159.91 40.63 o 14 10 1 24.43 -8.22 27.89 o -9 11 1 25.40 55.76 58.49 o -7 11 1 175.41 196.53 40.89 o -5 11 1 46.91 17.67 23.63 o -3 11 1 20.13 -5.27 33.65 o -1 11 1 1127.73 1142.25 130.67 o 1 11 1 276.48 300.59 60.75 o 3 11 1 0.16 -54.75 54.75 o 5 11 1 2.33 -5.12 20.73 o 7 11 1 16.83 52.82 35.33 o 9 11 1 1683.44 1715.99 111.57 o -28 0 2 1568.85 1524.42 122.05 o -26 0 2 4561.32 4630.97 275.40 o -24 0 2 13510.57 13206.91 480.16 o -22 0 2 1534.92 1584.14 67.44 o -20 0 2 84.28 111.76 14.88 o -18 0 2 1156.60 1180.35 40.49 o -16 0 2 6290.84 6184.07 117.02 o -14 0 2 14062.01 13583.20 184.32 o -12 0 2 7698.03 7825.86 116.11 o -10 0 2 45.96 69.18 8.96 o -8 0 2 52839.46 47314.66 507.87 o -6 0 2 24606.70 22119.28 224.37 o -4 0 2 15870.74 15595.06 192.07 o -2 0 2 731.11 701.13 41.08 o 0 0 2 21080.59 18702.79 377.13 o 2 0 2 277.09 337.61 18.86 o 4 0 2 4246.93 4581.67 97.35 o 6 0 2 22644.54 20730.30 263.12 o 8 0 2 4123.69 4323.54 111.47 o 10 0 2 70603.70 65909.67 885.81 o 12 0 2 518.65 324.25 23.62 o 14 0 2 59.19 54.78 12.78 o 16 0 2 2759.42 2682.45 86.16 o 18 0 2 5829.89 6159.13 168.89 o 20 0 2 257.23 229.69 23.46 o 22 0 2 55.20 53.36 30.60 o 24 0 2 3132.13 2979.15 185.53 o 26 0 2 5539.69 5393.07 221.28 o 28 0 2 2432.25 1996.79 137.05 o -29 1 2 29.08 78.33 45.76 o -27 1 2 1020.94 1102.50 81.58 o -25 1 2 1358.56 1343.71 86.41 o -23 1 2 9287.92 9166.67 145.71 o -21 1 2 12100.51 11918.42 135.95 o -19 1 2 4442.35 4349.33 75.92 o -17 1 2 12024.72 11846.78 129.04 o -15 1 2 6908.22 6899.25 90.87 o -13 1 2 9675.62 9773.49 116.98 o -11 1 2 11491.43 11627.33 127.44 o -9 1 2 4234.66 3592.66 67.68 o -7 1 2 1147.38 981.72 22.25 o -5 1 2 6663.50 6789.13 76.05 o -3 1 2 8238.62 7878.44 88.81 o -1 1 2 29395.74 26680.21 233.19 o 1 1 2 21618.74 20304.51 183.82 o 3 1 2 31953.30 28759.22 261.60 o 5 1 2 2669.21 3239.14 56.15 o 7 1 2 1235.16 1156.93 23.26 o 9 1 2 25867.35 25071.26 231.34 o 11 1 2 3180.05 2985.86 56.02 o 13 1 2 18732.95 19027.43 216.12 o 15 1 2 2510.99 2474.39 61.19 o 17 1 2 1733.45 1687.90 40.76 o 19 1 2 1319.35 1450.83 54.99 o 21 1 2 5023.42 4901.45 297.77 o 23 1 2 7456.03 6903.75 167.10 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