#------------------------------------------------------------------------------ #$Date: 2016-04-02 23:58:37 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180934 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/14/2201463.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_2201463_Fobs loop_ _publ_author_name 'Xu, Hong-Wu' 'Chen, Zhong-Ning' 'Wu, Ji-Gui' _publ_section_title ; Bis[\m-bis(diphenylphosphino)amine-\kP:P']bis[acetonitrilesilver(I)] tris(cis-1,2-dicyanoethylene-1,2-dithiolate)molybdate(IV) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m631 _journal_page_last m633 _journal_volume 58 _journal_year 2002 _space_group_IT_number 60 _symmetry_space_group_name_Hall '-P 2n 2ab' _symmetry_space_group_name_H-M 'P b c n' _cell_angle_alpha 90.000 _cell_angle_beta 90.000 _cell_angle_gamma 90.000 _cell_length_a 17.1807 _cell_length_b 15.3130 _cell_length_c 26.3860 _exptl_crystal_F_000 3176.00 _reflns_d_resolution_high 0.8388 _cod_data_source_file cv6151Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 60 in Pbcn' _shelx_refln_list_code 4 _shelx_f_calc_maximum 867.64 _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+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z-1/2' 'x, -y, 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 752800.75 596669.75 10564.00 o 4 0 0 300989.91 299715.34 5328.40 o 6 0 0 72944.19 70776.73 1295.07 o 8 0 0 11278.88 10180.02 237.62 o 10 0 0 34233.46 34241.29 675.69 o 12 0 0 6249.81 5612.97 179.14 o 14 0 0 20420.84 19033.00 677.78 o 16 0 0 12241.46 12581.35 576.12 o 18 0 0 2422.87 2825.51 317.71 o 20 0 0 196.33 203.33 305.00 o 1 1 0 59803.74 54892.39 982.27 o 3 1 0 509.40 540.23 27.81 o 5 1 0 46886.36 43432.46 804.65 o 7 1 0 5361.66 5809.64 152.50 o 9 1 0 813.26 697.39 136.35 o 11 1 0 4522.22 4259.07 121.40 o 13 1 0 5598.66 5375.67 351.60 o 15 1 0 1152.84 1233.08 569.76 o 17 1 0 172.09 95.63 150.18 o 19 1 0 177.29 259.02 328.30 o 0 2 0 72848.23 78758.40 1999.46 o 2 2 0 98961.63 95340.16 1708.86 o 4 2 0 18914.23 20659.80 327.56 o 6 2 0 47509.64 47836.58 633.58 o 8 2 0 39103.20 38190.20 521.68 o 10 2 0 19938.20 19227.04 292.65 o 12 2 0 7564.12 7509.14 155.60 o 14 2 0 13376.58 12668.28 421.50 o 16 2 0 2813.34 2730.08 210.41 o 18 2 0 292.53 356.52 493.51 o 20 2 0 166.80 -34.03 176.04 o 1 3 0 10701.65 11401.92 235.01 o 3 3 0 46.59 304.79 40.67 o 5 3 0 289.52 200.89 41.53 o 7 3 0 881.72 624.76 118.33 o 9 3 0 3873.26 3647.81 279.43 o 11 3 0 6395.47 6037.40 165.20 o 13 3 0 8231.04 8332.48 287.51 o 15 3 0 7221.19 7244.73 402.43 o 17 3 0 3558.65 3732.61 501.98 o 19 3 0 2685.22 3476.18 415.14 o 0 4 0 117172.19 113471.23 2049.49 o 2 4 0 29608.89 31477.77 603.30 o 4 4 0 1657.13 1777.14 120.73 o 6 4 0 1616.18 1875.22 87.42 o 8 4 0 756.43 688.65 70.49 o 10 4 0 1028.24 1109.30 93.39 o 12 4 0 2106.98 2271.00 142.88 o 14 4 0 17.71 54.79 112.30 o 16 4 0 646.31 594.93 139.26 o 18 4 0 352.44 567.64 237.22 o 1 5 0 13889.53 14152.78 561.29 o 3 5 0 44217.01 42004.63 870.53 o 5 5 0 129328.75 128074.33 2518.39 o 7 5 0 31178.38 30802.67 614.04 o 9 5 0 28665.92 29813.90 606.56 o 11 5 0 18262.04 17262.01 327.65 o 13 5 0 14976.27 14899.15 396.08 o 15 5 0 1888.18 1380.98 228.75 o 17 5 0 2474.28 2550.16 283.82 o 19 5 0 1776.34 1499.60 288.06 o 0 6 0 79992.23 78292.43 2054.53 o 2 6 0 107945.68 105165.71 1929.01 o 4 6 0 18761.29 17287.71 529.52 o 6 6 0 16472.17 14783.78 1643.62 o 8 6 0 32130.87 33391.18 1764.35 o 10 6 0 5793.48 5796.11 197.16 o 12 6 0 2037.90 2316.76 408.79 o 14 6 0 4003.86 4803.79 338.89 o 16 6 0 2752.83 2596.76 317.71 o 18 6 0 13.81 -182.15 182.15 o 1 7 0 337.76 339.47 88.02 o 3 7 0 5861.07 5809.48 186.76 o 5 7 0 21611.08 22597.52 889.59 o 7 7 0 29759.28 29172.36 1969.81 o 9 7 0 7722.68 8366.39 343.13 o 11 7 0 6609.69 6301.26 220.15 o 13 7 0 12.06 -86.60 237.22 o 15 7 0 113.15 508.34 245.70 o 17 7 0 2.03 330.42 216.04 o 0 8 0 36120.14 37460.23 1071.74 o 2 8 0 5265.57 5541.16 218.73 o 4 8 0 477.08 281.21 75.15 o 6 8 0 3350.28 2983.75 146.68 o 8 8 0 1359.20 1246.54 136.39 o 10 8 0 6538.09 8693.18 1279.32 o 12 8 0 1578.99 3054.26 330.42 o 14 8 0 209.82 -169.45 169.45 o 16 8 0 0.40 76.25 228.75 o 18 8 0 164.87 593.06 275.35 o 1 9 0 1012.78 1346.46 144.70 o 3 9 0 10202.89 10678.99 249.01 o 5 9 0 1777.37 1869.43 186.39 o 7 9 0 5488.80 5369.42 206.42 o 9 9 0 4267.48 4132.75 283.82 o 11 9 0 7363.88 7752.93 334.66 o 13 9 0 3441.06 3578.74 211.66 o 15 9 0 1331.40 1715.64 296.53 o 17 9 0 406.99 207.57 232.99 o 2 10 0 3036.67 2885.77 190.19 o 4 10 0 519.78 552.20 92.13 o 6 10 0 3566.95 3355.37 175.95 o 8 10 0 7111.58 7605.09 506.22 o 10 10 0 1250.50 1465.90 161.42 o 12 10 0 87.98 449.03 186.39 o 14 10 0 320.13 -76.25 173.68 o 16 10 0 0.35 -122.85 224.52 o 1 11 0 2665.65 2492.11 200.18 o 3 11 0 9267.00 10721.68 495.63 o 5 11 0 29261.25 31813.17 583.17 o 7 11 0 35074.81 37199.94 957.37 o 9 11 0 24476.16 26619.30 621.50 o 11 11 0 14947.40 15635.61 610.00 o 13 11 0 4673.95 3981.98 300.77 o 15 11 0 1038.38 902.30 266.88 o 0 12 0 23480.28 23002.27 804.87 o 2 12 0 8431.07 8425.54 322.00 o 4 12 0 556.34 393.49 271.11 o 6 12 0 44.33 -49.77 300.77 o 8 12 0 20.62 214.35 119.84 o 10 12 0 46.26 -102.57 102.57 o 12 12 0 60.01 -110.14 110.14 o 14 12 0 69.27 -177.92 177.92 o 1 13 0 11744.47 11342.60 603.65 o 3 13 0 12866.81 14210.08 597.30 o 5 13 0 12175.75 12428.93 406.55 o 7 13 0 3616.94 3468.66 1082.34 o 9 13 0 408.10 350.28 129.25 o 11 13 0 576.63 214.23 419.38 o 13 13 0 1494.26 559.17 241.46 o 0 14 0 6497.99 7709.78 474.45 o 2 14 0 5803.16 6477.13 324.49 o 4 14 0 9433.04 10262.13 775.21 o 6 14 0 8794.14 9022.62 386.61 o 8 14 0 3344.96 5172.01 317.52 o 10 14 0 2013.75 2359.53 449.03 o 12 14 0 299.53 1012.44 465.98 o 1 15 0 340.82 174.74 203.42 o 3 15 0 70.18 -150.71 150.71 o 5 15 0 7.34 -149.62 149.62 o 7 15 0 28.35 219.14 1192.47 o 9 15 0 274.45 -196.63 658.72 o 11 15 0 260.70 152.50 355.84 o 0 16 0 15932.50 18439.94 826.05 o 2 16 0 13316.53 15614.26 1321.68 o 4 16 0 7984.92 8888.92 451.15 o 6 16 0 4881.38 4583.75 557.05 o 8 16 0 4363.75 4474.88 346.07 o 1 17 0 1339.76 2640.72 408.79 o 3 17 0 2928.79 2422.54 300.94 o 5 17 0 1503.82 1428.20 269.54 o 7 17 0 131.88 -365.09 656.60 o 0 18 0 13513.04 14313.93 792.16 o 2 18 0 7438.08 8904.69 648.13 o 1 1 1 5220.96 5315.68 197.47 o 2 1 1 4949.91 5487.78 65.30 o 3 1 1 16906.49 17107.54 228.16 o 4 1 1 3475.85 3632.18 51.83 o 5 1 1 27594.88 28774.68 320.02 o 6 1 1 1152.41 1230.05 43.58 o 7 1 1 17707.94 17398.65 253.30 o 8 1 1 82.41 326.92 150.51 o 9 1 1 12248.99 11859.80 146.22 o 10 1 1 1536.52 1361.83 76.85 o 11 1 1 299.81 208.09 96.47 o 12 1 1 1433.62 1337.48 97.56 o 13 1 1 2466.44 2110.41 154.31 o 14 1 1 2243.08 1852.43 122.40 o 15 1 1 5.57 -1.43 163.05 o 16 1 1 619.26 511.09 148.58 o 17 1 1 344.42 554.86 158.38 o 18 1 1 19.49 -2.41 134.60 o 19 1 1 1.74 20.72 119.66 o 20 1 1 6.95 60.19 139.04 o 0 2 1 328.40 538.29 36.01 o 1 2 1 777.96 641.62 32.85 o 2 2 1 3496.18 3848.38 144.91 o 3 2 1 112.45 288.63 33.83 o 4 2 1 288.63 428.04 39.84 o 5 2 1 33.62 34.64 29.60 o 6 2 1 5138.86 5362.75 118.08 o 7 2 1 7.43 -47.74 47.74 o 8 2 1 6098.43 6185.33 96.72 o 9 2 1 15271.32 15268.78 169.97 o 10 2 1 1951.46 2063.30 200.60 o 11 2 1 12606.44 12300.80 225.16 o 12 2 1 7630.67 7081.26 182.73 o 13 2 1 11994.48 12128.06 236.37 o 14 2 1 2441.91 2178.99 124.69 o 15 2 1 7207.63 6859.04 223.03 o 16 2 1 847.83 1103.39 119.82 o 17 2 1 2624.31 2909.07 228.07 o 18 2 1 1374.08 1462.39 260.13 o 19 2 1 778.68 1124.55 287.94 o 20 2 1 190.74 -300.83 300.83 o 1 3 1 82389.28 84537.51 1073.06 o 2 3 1 164.68 533.64 105.17 o 3 3 1 3373.74 3312.18 212.17 o 4 3 1 2844.77 2866.94 113.73 o 5 3 1 14406.26 15192.24 198.02 o 6 3 1 8663.66 8465.97 127.42 o 7 3 1 25913.64 26125.31 278.49 o 8 3 1 27623.65 28876.32 333.78 o 9 3 1 15761.40 15763.21 202.29 o 10 3 1 14418.88 13896.64 163.93 o 11 3 1 114.14 131.76 66.65 o 12 3 1 14135.19 14556.95 330.27 o 13 3 1 1962.17 1988.19 103.51 o 14 3 1 12248.69 12065.28 284.93 o 15 3 1 644.40 666.48 105.17 o 16 3 1 3898.96 3810.61 273.03 o 17 3 1 1245.22 1526.04 245.80 o 18 3 1 570.47 962.67 386.74 o 19 3 1 372.04 880.48 407.64 o 20 3 1 325.47 901.34 557.92 o 0 4 1 5876.14 6332.37 184.27 o 1 4 1 43895.60 42935.48 582.70 o 2 4 1 10275.97 10281.38 281.80 o 3 4 1 1251.44 1575.21 54.66 o 4 4 1 23.83 40.71 30.66 o 5 4 1 1653.33 1716.80 71.54 o 6 4 1 11464.48 11304.65 235.40 o 7 4 1 4126.56 4127.81 86.81 o 8 4 1 17836.00 18034.10 244.31 o 9 4 1 66.57 -53.99 53.99 o 10 4 1 2.42 226.47 104.62 o 11 4 1 3688.82 3579.14 89.25 o 12 4 1 2215.21 1805.18 138.57 o 13 4 1 3725.15 3888.76 141.07 o 14 4 1 0.26 74.79 156.53 o 15 4 1 5579.31 5475.85 241.98 o 16 4 1 1292.96 1094.85 195.16 o 17 4 1 1896.18 1686.92 153.99 o 18 4 1 1013.01 1606.63 170.19 o 19 4 1 1120.51 1774.68 597.02 o 1 5 1 8558.94 7875.87 162.00 o 2 5 1 13607.18 13496.01 473.86 o 3 5 1 8808.62 8479.49 165.45 o 4 5 1 2113.95 2188.20 70.32 o 5 5 1 22741.03 22315.48 479.52 o 6 5 1 5174.83 5192.24 111.69 o 7 5 1 21946.64 23435.83 341.96 o 8 5 1 6088.31 6727.01 136.24 o 9 5 1 14421.80 13909.83 255.27 o 10 5 1 134.61 172.13 56.92 o 11 5 1 2970.64 3106.16 97.72 o 12 5 1 91.11 38.07 126.23 o 13 5 1 1245.24 1235.07 221.22 o 14 5 1 118.89 174.60 150.38 o 15 5 1 1633.23 1703.76 175.51 o 16 5 1 8.63 -232.99 232.99 o 17 5 1 868.47 996.80 427.85 o 18 5 1 105.70 111.34 147.71 o 19 5 1 471.62 301.40 160.23 o 0 6 1 1086.15 794.57 127.08 o 1 6 1 141.49 281.39 53.11 o 2 6 1 1774.04 1410.71 75.43 o 3 6 1 3925.84 3842.94 157.75 o 4 6 1 10984.77 10043.77 351.00 o 5 6 1 7917.13 7797.57 150.02 o 6 6 1 5659.10 5967.99 190.55 o 7 6 1 4173.71 4029.91 253.13 o 8 6 1 7053.10 6753.18 188.71 o 9 6 1 1461.46 1753.11 273.73 o 10 6 1 5967.11 5928.13 173.43 o 11 6 1 56.45 107.78 64.15 o 12 6 1 9761.31 9242.62 276.73 o 13 6 1 272.85 341.06 87.71 o 14 6 1 4234.19 4219.20 317.71 o 15 6 1 0.88 74.29 142.07 o 16 6 1 1497.43 1894.80 191.43 o 17 6 1 22.39 14.71 226.63 o 18 6 1 1021.73 717.53 166.06 o 19 6 1 8.98 -151.57 151.57 o 1 7 1 5133.57 4716.72 119.37 o 2 7 1 2277.30 2651.69 94.19 o 3 7 1 11930.43 11501.25 364.41 o 4 7 1 646.05 467.85 58.17 o 5 7 1 20716.13 19401.52 1479.07 o 6 7 1 5108.89 4906.91 124.73 o 7 7 1 747.47 686.17 87.44 o 8 7 1 1625.30 1661.54 82.65 o 9 7 1 1645.86 1752.18 171.36 o 10 7 1 56.85 55.62 70.93 o 11 7 1 8133.95 7676.89 208.01 o 12 7 1 12.35 1380.73 811.70 o 13 7 1 6622.55 6935.83 204.89 o 14 7 1 6.00 195.62 134.69 o 15 7 1 3544.27 3617.67 338.89 o 16 7 1 90.01 639.84 355.84 o 17 7 1 778.96 1009.84 209.69 o 18 7 1 27.75 -138.68 138.68 o 0 8 1 6011.45 5679.56 204.78 o 1 8 1 292.21 278.67 64.30 o 2 8 1 3624.25 3663.16 113.68 o 3 8 1 2157.00 2090.33 84.07 o 4 8 1 1810.59 1515.45 121.06 o 5 8 1 106.81 -85.29 85.29 o 6 8 1 1657.95 1589.45 94.77 o 7 8 1 131.59 87.96 68.48 o 8 8 1 789.69 989.51 195.77 o 9 8 1 51.04 264.87 252.55 o 10 8 1 8256.99 8420.29 310.34 o 11 8 1 103.70 98.87 145.44 o 12 8 1 15938.27 16207.62 342.12 o 13 8 1 106.19 872.91 506.28 o 14 8 1 4899.98 4803.83 302.88 o 15 8 1 1153.34 1306.33 187.05 o 16 8 1 799.85 1768.25 400.32 o 17 8 1 839.33 1025.82 222.40 o 18 8 1 678.81 849.04 427.85 o 1 9 1 6962.14 7082.20 172.67 o 2 9 1 2300.54 2399.35 138.31 o 3 9 1 20739.41 20880.65 397.23 o 4 9 1 1329.72 1371.90 82.40 o 5 9 1 3110.10 3535.10 118.66 o 6 9 1 2335.00 2317.96 297.16 o 7 9 1 39.47 91.52 88.79 o 8 9 1 448.73 404.26 103.94 o 9 9 1 1314.98 1449.29 181.60 o 10 9 1 199.48 1061.83 565.77 o 11 9 1 6124.31 6620.43 601.92 o 12 9 1 19.96 1640.88 1322.32 o 13 9 1 4157.12 6034.63 1242.65 o 14 9 1 373.01 27.92 321.95 o 15 9 1 362.91 813.53 269.00 o 16 9 1 211.63 886.18 206.42 o 17 9 1 11.60 -33.30 281.70 o 0 10 1 9390.97 9281.39 419.38 o 1 10 1 76.82 193.46 106.59 o 2 10 1 8822.86 8654.46 238.86 o 3 10 1 837.31 878.64 88.19 o 4 10 1 1753.68 1574.67 131.46 o 5 10 1 442.67 640.23 137.73 o 6 10 1 105.09 -39.11 110.06 o 7 10 1 10.56 -43.53 103.33 o 8 10 1 2.10 -98.38 98.38 o 9 10 1 0.72 -126.34 178.54 o 10 10 1 947.02 809.01 96.53 o 11 10 1 192.95 73.28 225.95 o 12 10 1 3695.13 3406.47 760.39 o 13 10 1 1.26 -107.31 107.31 o 14 10 1 1762.19 1938.58 622.71 o 15 10 1 10.77 224.21 499.87 o 16 10 1 192.50 33.07 230.87 o 17 10 1 315.69 957.80 213.93 o 1 11 1 15675.39 16243.33 307.23 o 2 11 1 1559.26 1817.32 139.87 o 3 11 1 10129.66 10383.51 256.19 o 4 11 1 2240.04 1822.34 111.13 o 5 11 1 3005.99 2931.48 186.49 o 6 11 1 1861.18 1970.95 123.23 o 7 11 1 5.02 -100.53 136.29 o 8 11 1 1025.35 1072.42 168.76 o 9 11 1 28.06 -51.81 96.00 o 10 11 1 314.41 230.45 88.48 o 11 11 1 165.10 386.87 313.84 o 12 11 1 7.45 -211.81 211.81 o 13 11 1 565.46 389.81 262.58 o 14 11 1 15.38 338.89 241.46 o 15 11 1 193.37 195.27 154.99 o 16 11 1 49.20 134.54 338.89 o 0 12 1 177.58 -78.76 169.45 o 1 12 1 2.95 -9.93 95.00 o 2 12 1 235.68 176.29 216.45 o 3 12 1 650.25 744.34 184.65 o 4 12 1 141.32 241.88 110.37 o 5 12 1 1637.07 1587.75 122.52 o 6 12 1 91.16 -62.98 225.62 o 7 12 1 666.72 644.52 155.92 o 8 12 1 243.62 442.64 113.10 o 9 12 1 1092.04 956.55 102.19 o 10 12 1 19.46 392.42 188.35 o 11 12 1 59.95 58.42 114.14 o 12 12 1 51.35 -309.23 770.98 o 13 12 1 121.12 -130.07 130.07 o 14 12 1 1.32 -186.39 186.39 o 15 12 1 191.36 504.45 493.51 o 1 13 1 593.84 264.29 198.85 o 2 13 1 322.73 320.68 215.23 o 3 13 1 318.24 210.56 180.73 o 4 13 1 4033.23 3742.09 252.52 o 5 13 1 1225.70 1386.24 153.20 o 6 13 1 1817.94 1983.48 156.81 o 7 13 1 1408.65 1720.97 126.69 o 8 13 1 1402.55 1399.69 134.16 o 9 13 1 572.81 600.92 179.76 o 10 13 1 887.65 469.97 131.28 o 11 13 1 0.69 -403.21 527.40 o 12 13 1 264.16 -5.45 720.14 o 13 13 1 138.43 519.33 540.11 o 14 13 1 184.43 673.55 266.88 o 0 14 1 96.47 -68.02 385.49 o 1 14 1 68.93 -102.58 102.58 o 2 14 1 768.25 789.35 136.60 o 3 14 1 740.66 614.67 270.25 o 4 14 1 1025.82 956.66 148.89 o 5 14 1 478.35 387.82 169.37 o 6 14 1 9.12 197.04 135.76 o 7 14 1 402.36 561.62 201.68 o 8 14 1 82.50 117.46 156.53 o 9 14 1 430.16 599.23 195.94 o 10 14 1 342.08 379.54 218.78 o 11 14 1 741.46 723.24 173.51 o 12 14 1 1108.71 1684.66 288.87 o 13 14 1 875.86 1854.48 491.39 o 1 15 1 77.07 -138.79 166.31 o 2 15 1 95.13 -143.69 143.69 o 3 15 1 1.81 -287.37 287.37 o 4 15 1 208.79 -325.51 325.51 o 5 15 1 17.92 -122.98 122.98 o 6 15 1 12.75 -336.19 336.19 o 7 15 1 467.41 249.76 138.43 o 8 15 1 476.86 -183.93 397.43 o 9 15 1 339.27 186.24 187.10 o 10 15 1 742.20 394.69 631.19 o 11 15 1 71.79 254.77 588.82 o 0 16 1 1602.24 1445.01 265.33 o 1 16 1 2.59 154.00 152.19 o 2 16 1 1324.38 1739.81 187.32 o 3 16 1 7.93 -132.85 132.85 o 4 16 1 340.21 -73.03 236.01 o 5 16 1 122.20 -237.85 237.85 o 6 16 1 7.31 -146.13 146.13 o 7 16 1 0.50 -178.54 178.54 o 8 16 1 15.22 -184.69 289.82 o 9 16 1 268.19 14.52 303.96 o 1 17 1 2097.13 2015.97 210.25 o 2 17 1 60.49 -301.00 301.00 o 3 17 1 1351.26 978.96 350.35 o 4 17 1 418.31 70.47 222.56 o 5 17 1 173.20 -237.24 237.24 o 6 17 1 132.93 -173.04 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