#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2216297.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_2216297_Fobs loop_ _publ_author_name 'Zhu, Li-Na' 'Gao, Shan' 'Ng, Seik Weng' _publ_section_title ; Poly[dimethylammonium [bis(dimethylamine)tri-\m~4~-terephthalato-sodium(I)dizinc(II)]] ; _journal_coeditor_code BT2587 _journal_issue 12 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m2987 _journal_page_last m2988 _journal_volume 63 _journal_year 2007 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 111.801 _cell_angle_beta 100.498 _cell_angle_gamma 109.257 _cell_length_a 9.7893 _cell_length_b 10.3641 _cell_length_c 10.6649 _exptl_crystal_F_000 402.00 _reflns_d_resolution_high 0.7706 _[local]_cod_data_source_file bt2587Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 109.82 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -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 3934.47 4126.23 63.99 o 3 0 0 852.55 982.89 15.61 o 4 0 0 657.14 708.22 8.93 o 5 0 0 14.84 5.37 0.79 o 6 0 0 363.56 334.30 4.68 o 7 0 0 558.24 514.99 11.73 o 8 0 0 185.97 156.91 3.05 o 9 0 0 64.53 62.89 2.04 o 10 0 0 278.08 250.93 4.51 o 11 0 0 180.56 157.01 4.17 o -11 1 0 182.24 161.25 3.39 o -10 1 0 374.14 363.83 7.15 o -9 1 0 243.49 217.85 3.76 o -8 1 0 129.26 99.24 2.86 o -7 1 0 1.84 2.53 1.25 o -6 1 0 185.01 208.06 3.63 o -5 1 0 68.12 64.66 2.37 o -4 1 0 672.50 683.72 19.63 o -3 1 0 763.38 860.85 19.77 o -2 1 0 69.01 23.37 1.62 o 1 1 0 599.64 595.44 8.47 o 2 1 0 1520.48 1573.24 44.42 o 3 1 0 1794.28 2264.31 29.02 o 4 1 0 1473.85 1530.38 18.79 o 5 1 0 679.73 745.73 8.56 o 6 1 0 1355.07 1326.68 23.95 o 7 1 0 496.28 511.73 6.05 o 8 1 0 324.90 306.41 5.03 o 9 1 0 68.47 49.91 1.42 o 10 1 0 235.14 263.39 11.56 o -11 2 0 133.33 123.80 3.96 o -10 2 0 362.78 342.43 8.18 o -9 2 0 327.33 308.14 5.20 o -8 2 0 272.39 260.94 6.18 o -7 2 0 8.05 9.10 1.49 o -6 2 0 52.51 42.81 2.54 o -5 2 0 144.23 112.94 3.46 o -4 2 0 874.03 809.15 10.71 o -3 2 0 78.54 93.96 3.25 o -2 2 0 328.04 383.39 14.42 o -1 2 0 474.59 315.58 3.19 o 0 2 0 7032.64 8969.74 131.56 o 1 2 0 272.74 248.48 5.67 o 2 2 0 420.41 389.94 3.92 o 3 2 0 139.32 182.25 1.67 o 4 2 0 180.35 221.47 2.12 o 5 2 0 73.78 47.17 2.00 o 6 2 0 194.71 193.20 4.64 o 7 2 0 198.20 201.96 7.51 o 8 2 0 140.08 138.90 7.98 o 9 2 0 72.14 69.41 10.20 o 10 2 0 48.29 50.04 6.26 o -12 3 0 6.22 2.94 2.45 o -11 3 0 139.13 135.77 4.57 o -10 3 0 521.84 510.53 9.96 o -9 3 0 1532.91 1450.79 43.37 o -8 3 0 445.28 436.78 7.29 o -7 3 0 9.45 8.48 1.68 o -6 3 0 161.76 177.81 4.03 o -5 3 0 1386.15 1259.47 17.21 o -4 3 0 354.12 319.19 5.04 o -3 3 0 1627.51 1574.63 20.92 o -2 3 0 2702.53 3052.73 45.99 o -1 3 0 5.18 15.30 0.75 o 0 3 0 19.95 8.96 0.61 o 1 3 0 3129.05 3518.41 44.22 o 2 3 0 3134.12 3483.35 84.98 o 3 3 0 207.20 197.74 7.16 o 4 3 0 0.57 -1.50 1.50 o 5 3 0 139.88 169.19 6.78 o 6 3 0 28.08 30.15 1.77 o 7 3 0 345.25 325.98 27.88 o 8 3 0 104.32 116.40 11.56 o 9 3 0 1.34 6.27 3.66 o -12 4 0 0.16 0.86 1.72 o -11 4 0 190.92 188.67 6.24 o -10 4 0 662.18 602.57 10.72 o -9 4 0 1093.72 1082.56 38.14 o -8 4 0 294.84 290.76 9.98 o -7 4 0 93.06 83.12 3.47 o -6 4 0 1486.14 1463.10 24.57 o -5 4 0 1092.47 1127.87 16.89 o -4 4 0 735.64 673.55 8.85 o -3 4 0 3965.16 4444.16 78.65 o -2 4 0 2028.80 2344.17 27.52 o -1 4 0 20.24 14.35 1.70 o 0 4 0 695.65 841.90 7.34 o 1 4 0 4865.82 5527.63 100.33 o 2 4 0 3034.28 3002.91 75.30 o 3 4 0 584.68 567.49 12.15 o 4 4 0 11.18 16.94 2.50 o 5 4 0 15.49 8.68 2.51 o 6 4 0 115.83 118.31 6.09 o 7 4 0 171.34 192.78 8.65 o 8 4 0 120.45 128.43 8.03 o -12 5 0 1.13 1.63 1.76 o -11 5 0 43.81 36.26 21.24 o -10 5 0 361.95 371.43 9.12 o -9 5 0 375.42 375.71 8.82 o -8 5 0 299.76 296.17 6.62 o -7 5 0 11.99 10.67 2.10 o -6 5 0 536.54 522.84 13.57 o -5 5 0 311.95 229.33 4.86 o -4 5 0 8.86 10.78 1.19 o -3 5 0 871.79 794.40 12.20 o -2 5 0 33.21 19.84 0.87 o -1 5 0 509.41 485.10 4.37 o 0 5 0 1370.89 1370.92 12.69 o 1 5 0 3818.99 4082.30 57.49 o 2 5 0 2120.90 2322.66 63.49 o 3 5 0 506.37 565.08 13.12 o 4 5 0 39.00 41.24 6.14 o 5 5 0 35.82 41.31 4.17 o 6 5 0 18.97 15.25 3.61 o 7 5 0 74.60 83.02 6.58 o 8 5 0 55.61 64.79 6.86 o -12 6 0 1.35 3.51 2.55 o -11 6 0 34.20 31.41 3.78 o -10 6 0 445.92 463.45 20.31 o -9 6 0 526.75 526.48 11.57 o -8 6 0 806.39 858.88 16.42 o -7 6 0 592.20 590.45 11.53 o -6 6 0 46.28 52.58 2.55 o -5 6 0 4.51 16.35 2.74 o -4 6 0 43.02 32.53 3.32 o -3 6 0 229.94 234.50 3.08 o -2 6 0 625.34 733.84 8.17 o -1 6 0 78.05 65.52 1.27 o 0 6 0 162.93 160.00 1.67 o 1 6 0 290.59 285.30 9.03 o 2 6 0 1171.36 1128.01 34.58 o 3 6 0 82.21 92.51 4.95 o 4 6 0 5.79 4.85 4.45 o 5 6 0 1.56 2.69 2.72 o 6 6 0 51.07 60.24 5.76 o 7 6 0 31.56 39.27 5.71 o -12 7 0 40.22 36.32 3.77 o -11 7 0 62.85 44.63 6.29 o -10 7 0 275.30 277.42 7.48 o -9 7 0 148.58 152.98 10.05 o -8 7 0 590.24 562.43 20.49 o -7 7 0 542.26 552.97 13.11 o -6 7 0 66.81 57.94 5.01 o -5 7 0 26.46 15.74 1.73 o -4 7 0 375.32 398.28 9.13 o -3 7 0 491.41 419.17 6.04 o -2 7 0 808.79 817.44 10.88 o -1 7 0 144.87 154.50 2.14 o 0 7 0 0.34 1.31 0.57 o 1 7 0 695.57 684.04 9.25 o 2 7 0 879.42 972.40 16.54 o 3 7 0 198.48 229.19 8.40 o 4 7 0 237.87 244.52 14.47 o 5 7 0 38.24 44.80 5.16 o 6 7 0 5.18 10.67 4.12 o -12 8 0 33.21 33.95 4.08 o -11 8 0 33.60 39.02 4.75 o -10 8 0 274.68 278.18 9.42 o -9 8 0 293.20 301.30 16.35 o -8 8 0 779.64 838.10 41.49 o -7 8 0 514.52 464.96 17.62 o -6 8 0 60.35 64.29 3.72 o -5 8 0 11.44 15.98 1.68 o -4 8 0 439.34 454.93 7.27 o -3 8 0 179.59 201.29 7.01 o -2 8 0 455.45 485.93 7.40 o -1 8 0 149.35 128.92 2.21 o 0 8 0 81.60 73.50 2.26 o 1 8 0 70.26 67.33 7.25 o 2 8 0 708.10 673.98 24.25 o 3 8 0 142.96 138.35 7.30 o 4 8 0 130.30 127.56 12.08 o 5 8 0 45.94 46.47 5.83 o -11 9 0 76.10 67.74 6.01 o -10 9 0 86.97 92.62 5.19 o -9 9 0 196.18 212.31 13.59 o -8 9 0 349.91 362.27 17.36 o -7 9 0 572.98 603.45 22.60 o -6 9 0 67.43 68.78 4.92 o -5 9 0 0.24 -1.21 1.47 o -4 9 0 92.54 88.97 2.70 o -3 9 0 37.78 45.13 1.61 o -2 9 0 100.22 102.69 2.31 o -1 9 0 1.65 2.63 0.59 o 0 9 0 11.56 9.00 1.75 o 1 9 0 63.01 57.04 4.25 o 2 9 0 331.77 334.83 11.82 o 3 9 0 108.05 107.28 7.09 o -11 10 0 63.66 79.01 9.42 o -10 10 0 7.44 7.98 3.66 o -9 10 0 119.28 123.09 5.63 o -8 10 0 435.68 477.06 11.56 o -7 10 0 389.36 414.68 9.37 o -6 10 0 142.01 124.82 3.53 o -5 10 0 21.63 19.03 2.01 o -4 10 0 12.63 13.55 1.59 o -3 10 0 18.28 13.92 1.99 o -2 10 0 87.56 91.13 2.18 o -1 10 0 176.87 163.75 9.89 o 0 10 0 95.59 125.90 10.99 o 1 10 0 10.25 12.87 2.84 o 2 10 0 50.30 43.21 5.71 o -10 11 0 6.38 8.79 3.06 o -9 11 0 153.20 167.59 5.78 o -8 11 0 323.51 355.72 7.59 o -7 11 0 377.20 408.23 8.51 o -6 11 0 182.56 205.54 7.33 o -5 11 0 44.73 44.57 2.58 o -4 11 0 8.60 9.42 2.03 o -3 11 0 29.61 44.70 3.53 o -2 11 0 140.42 128.78 6.12 o -1 11 0 160.58 169.81 8.77 o 0 11 0 59.83 76.64 6.61 o -8 12 0 69.97 67.11 3.60 o -7 12 0 109.71 106.27 3.88 o -6 12 0 46.17 32.84 2.76 o -5 12 0 17.17 15.29 2.49 o -4 12 0 7.68 8.38 1.54 o -3 12 0 76.15 67.23 2.93 o 1 -12 1 25.58 25.28 7.87 o 2 -12 1 66.22 61.51 5.51 o 3 -12 1 221.76 219.63 5.92 o 4 -12 1 239.88 272.07 7.03 o 5 -12 1 264.35 259.63 5.20 o 6 -12 1 80.23 80.14 4.44 o 7 -12 1 11.40 15.92 2.48 o 8 -12 1 28.10 28.79 3.16 o -1 -11 1 79.17 88.59 9.12 o 0 -11 1 3.03 4.82 3.12 o 1 -11 1 1.84 0.35 0.77 o 2 -11 1 54.29 53.11 3.49 o 3 -11 1 382.14 370.00 6.10 o 4 -11 1 510.40 510.13 8.24 o 5 -11 1 257.66 289.44 5.84 o 6 -11 1 44.87 49.67 3.45 o 7 -11 1 3.10 2.07 1.68 o 8 -11 1 113.34 119.35 4.29 o 9 -11 1 138.53 164.55 8.23 o 10 -11 1 58.38 49.73 7.90 o -3 -10 1 0.59 0.96 2.71 o -2 -10 1 1.94 2.91 2.89 o -1 -10 1 167.84 181.10 6.94 o 0 -10 1 27.12 40.75 8.71 o 1 -10 1 0.99 1.95 1.42 o 2 -10 1 38.55 44.40 1.80 o 3 -10 1 614.05 616.28 9.30 o 4 -10 1 444.50 440.03 8.76 o 5 -10 1 271.48 249.01 6.49 o 6 -10 1 15.21 12.86 1.75 o 7 -10 1 3.71 8.04 2.04 o 8 -10 1 65.23 69.92 4.94 o 9 -10 1 293.55 284.64 10.31 o 10 -10 1 108.32 139.64 6.44 o 11 -10 1 179.02 198.91 11.92 o -4 -9 1 52.44 58.72 5.67 o -3 -9 1 2.16 5.78 4.94 o -2 -9 1 27.14 33.62 3.95 o -1 -9 1 442.58 403.38 17.10 o 0 -9 1 223.52 218.28 3.81 o 1 -9 1 1.52 2.51 1.57 o 2 -9 1 28.98 27.61 1.49 o 3 -9 1 365.55 400.92 5.39 o 4 -9 1 536.54 546.47 7.39 o 5 -9 1 432.19 499.05 10.46 o 6 -9 1 23.12 33.51 2.08 o 7 -9 1 195.22 196.64 12.17 o 8 -9 1 69.39 65.05 4.12 o 9 -9 1 227.96 253.41 18.27 o 10 -9 1 84.08 79.89 11.31 o 11 -9 1 219.55 216.94 9.15 o -5 -8 1 205.70 219.64 10.13 o -4 -8 1 40.10 36.96 4.51 o -3 -8 1 4.56 8.41 4.84 o -2 -8 1 55.04 65.09 4.34 o -1 -8 1 1130.04 1110.19 23.48 o 0 -8 1 208.80 201.63 4.17 o 1 -8 1 116.68 102.95 2.09 o 2 -8 1 75.21 76.73 2.06 o 3 -8 1 40.26 39.48 1.56 o 4 -8 1 181.67 174.65 4.10 o 5 -8 1 238.42 232.15 4.51 o 6 -8 1 189.13 197.64 7.11 o 7 -8 1 45.90 47.35 3.64 o 8 -8 1 31.02 33.52 2.98 o 9 -8 1 158.78 163.28 6.60 o 10 -8 1 114.31 133.29 6.62 o 11 -8 1 217.52 245.22 7.78 o 12 -8 1 3.96 2.93 2.96 o -6 -7 1 129.47 157.96 13.67 o -5 -7 1 130.87 139.41 7.31 o -4 -7 1 70.93 77.34 5.23 o -3 -7 1 1.21 2.79 2.23 o -2 -7 1 233.10 213.49 6.51 o -1 -7 1 227.67 223.32 3.28 o 0 -7 1 677.71 721.76 8.61 o 1 -7 1 187.41 194.80 2.93 o 2 -7 1 1.94 1.35 0.66 o 3 -7 1 74.08 74.58 2.06 o 4 -7 1 1027.71 1051.44 13.82 o 5 -7 1 1766.75 1928.18 32.04 o 6 -7 1 1345.92 1382.40 22.29 o 7 -7 1 1048.23 1042.17 21.37 o 8 -7 1 94.61 108.11 5.56 o 9 -7 1 4.95 5.67 2.41 o 10 -7 1 6.80 7.83 2.31 o 11 -7 1 160.19 151.39 17.07 o 12 -7 1 16.94 20.42 3.77 o -7 -6 1 103.68 98.99 11.84 o -6 -6 1 327.25 386.42 18.69 o -5 -6 1 479.93 523.58 14.57 o -4 -6 1 480.70 495.12 13.06 o -3 -6 1 125.05 117.68 4.96 o -2 -6 1 33.03 22.38 0.60 o -1 -6 1 206.93 195.56 4.08 o 0 -6 1 850.98 754.92 10.61 o 1 -6 1 384.33 379.60 3.72 o 2 -6 1 342.61 389.74 4.22 o 3 -6 1 189.80 223.92 2.96 o 4 -6 1 602.30 559.27 8.00 o 5 -6 1 767.61 729.14 10.84 o 6 -6 1 1864.48 1847.94 34.01 o 7 -6 1 463.61 480.50 12.35 o 8 -6 1 0.21 0.90 1.74 o 9 -6 1 24.88 23.61 2.99 o 10 -6 1 283.56 299.31 10.06 o 11 -6 1 309.95 334.38 9.59 o 12 -6 1 163.57 159.60 9.53 o -8 -5 1 4.04 2.52 3.14 o -7 -5 1 163.57 194.89 8.68 o -6 -5 1 411.79 407.66 12.21 o -5 -5 1 259.06 282.36 12.83 o -4 -5 1 673.30 740.73 16.81 o -3 -5 1 241.68 270.19 6.80 o -2 -5 1 112.15 99.99 1.15 o -1 -5 1 360.51 414.40 4.35 o 0 -5 1 1344.18 1476.44 15.65 o 1 -5 1 3068.92 3281.10 36.79 o 2 -5 1 143.60 92.46 1.71 o 3 -5 1 52.86 46.38 1.65 o 4 -5 1 468.75 515.09 7.98 o 5 -5 1 937.52 1005.89 28.26 o 6 -5 1 2390.42 2419.04 41.26 o 7 -5 1 582.84 564.83 10.87 o 8 -5 1 101.88 102.26 7.06 o 9 -5 1 2.66 2.71 1.52 o 10 -5 1 76.91 72.83 5.32 o 11 -5 1 96.58 102.94 6.39 o 12 -5 1 63.22 72.58 4.40 o -9 -4 1 33.64 37.10 5.48 o -8 -4 1 3.88 2.68 2.90 o -7 -4 1 224.84 222.56 8.68 o -6 -4 1 87.86 111.23 11.08 o -5 -4 1 345.36 332.40 15.00 o -4 -4 1 649.75 569.57 17.61 o -3 -4 1 487.36 507.67 9.05 o -2 -4 1 6.71 6.80 0.52 o -1 -4 1 12.99 3.04 0.40 o 0 -4 1 940.19 838.78 7.63 o 1 -4 1 2413.61 2760.06 33.41 o 2 -4 1 970.51 855.01 10.33 o 3 -4 1 601.76 782.25 16.16 o 4 -4 1 93.31 76.56 2.05 o 5 -4 1 1649.24 1699.45 24.71 o 6 -4 1 1035.83 1011.91 14.46 o 7 -4 1 688.44 666.24 11.29 o 8 -4 1 288.98 284.90 11.09 o 9 -4 1 40.63 38.20 2.81 o 10 -4 1 35.30 41.71 2.48 o 11 -4 1 35.64 38.01 2.51 o 12 -4 1 104.93 95.42 4.49 o -9 -3 1 123.68 143.07 8.17 o -8 -3 1 40.00 38.18 2.85 o -7 -3 1 66.79 66.86 3.32 o -6 -3 1 117.54 92.58 2.53 o -5 -3 1 388.33 401.23 6.43 o -4 -3 1 1093.56 1090.35 42.25 o -3 -3 1 1681.19 1847.40 25.44 o -2 -3 1 1532.00 1767.49 29.34 o -1 -3 1 153.18 218.54 1.95 o 0 -3 1 80.71 67.49 1.00 o 1 -3 1 10367.97 10840.98 200.66 o 2 -3 1 39.51 52.30 1.43 o 3 -3 1 9.08 4.97 0.93 o 4 -3 1 113.98 165.10 2.74 o 5 -3 1 881.80 803.71 10.66 o 6 -3 1 419.23 357.97 8.49 o 7 -3 1 945.17 921.37 13.42 o 8 -3 1 582.32 559.25 10.57 o 9 -3 1 294.93 289.87 5.44 o 10 -3 1 37.34 33.24 2.49 o 11 -3 1 117.05 110.69 3.36 o -10 -2 1 258.03 277.92 11.99 o -9 -2 1 329.03 321.87 18.91 o -8 -2 1 443.47 399.56 10.34 o -7 -2 1 3.26 5.30 0.72 o -6 -2 1 0.79 2.23 0.56 o -5 -2 1 639.55 586.65 6.63 o -4 -2 1 329.54 254.19 3.08 o -3 -2 1 6204.53 6839.55 168.42 o -2 -2 1 697.80 709.25 6.78 o -1 -2 1 132.52 68.15 1.49 o 0 -2 1 348.68 152.20 1.15 o 1 -2 1 8338.96 9101.68 190.31 o 2 -2 1 44.43 98.14 1.77 o 3 -2 1 43.63 59.26 1.88 o 4 -2 1 136.48 162.54 2.46 o 5 -2 1 1614.24 1884.27 27.83 o 6 -2 1 566.15 600.50 8.08 o 7 -2 1 1157.32 1182.69 18.25 o 8 -2 1 1442.73 1538.08 23.55 o 9 -2 1 230.28 216.72 9.00 o 10 -2 1 58.68 53.93 3.67 o 11 -2 1 88.87 81.25 2.56 o -10 -1 1 109.18 102.59 2.46 o -9 -1 1 180.85 173.47 3.19 o -8 -1 1 156.59 134.60 3.31 o -7 -1 1 61.46 49.98 1.33 o -6 -1 1 637.85 599.60 7.72 o -5 -1 1 4112.69 4196.68 105.77 o -4 -1 1 5158.52 5344.66 95.95 o -3 -1 1 10474.12 10884.23 245.15 o -2 -1 1 8882.88 9846.20 209.89 o -1 -1 1 1134.84 842.19 10.30 o 1 -1 1 1450.36 1620.19 18.63 o 2 -1 1 1204.37 1327.11 16.13 o 3 -1 1 1447.80 1564.92 21.12 o 4 -1 1 395.15 396.46 4.49 o 5 -1 1 444.81 408.51 7.06 o 6 -1 1 81.67 79.47 2.08 o 7 -1 1 1268.67 1276.66 17.81 o 8 -1 1 134.95 126.86 2.94 o 9 -1 1 133.30 129.02 2.61 o 10 -1 1 63.76 54.46 4.05 o 11 -1 1 91.67 77.70 2.62 o -11 0 1 3.23 2.50 1.64 o -10 0 1 79.10 69.58 2.00 o -9 0 1 168.84 152.02 3.31 o -8 0 1 140.36 135.53 3.87 o -7 0 1 162.91 122.68 3.11 o -6 0 1 639.82 673.11 9.17 o -5 0 1 1944.78 1978.50 28.46 o -4 0 1 236.04 231.78 3.53 o -3 0 1 1008.69 865.09 13.10 o -2 0 1 355.74 313.25 4.10 o 1 0 1 6623.53 7772.45 147.62 o 2 0 1 4293.86 4871.86 129.25 o 3 0 1 4161.46 4578.34 75.77 o 4 0 1 1340.10 1291.78 23.01 o 5 0 1 3.36 2.16 0.71 o 6 0 1 444.15 430.41 6.28 o 7 0 1 140.58 130.53 2.12 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