#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2013899.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_2013899_Fobs loop_ _publ_author_name 'Zhang, Zhenfeng' 'Jin, Shuo' 'Shang, Zhuobin' 'Huang, Shuping' 'Liu, Bo' 'Guo, Jianping' _publ_section_title ; Diethyl (Z,Z)-3,3'-(ethane-1,2-diyldiimino)dibut-2-enoate ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first o176 _journal_page_last o177 _journal_volume 60 _journal_year 2004 _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 112.660 _cell_angle_gamma 90.000 _cell_length_a 11.5050 _cell_length_b 10.5400 _cell_length_c 13.4710 _exptl_crystal_F_000 616.00 _reflns_d_resolution_high 0.8406 _[local]_cod_data_source_file ty1002Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' hs0354p in C2/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 220.79 _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 2 0 0 4351.25 4407.86 38.18 o 4 0 0 22456.51 19968.93 113.65 o 6 0 0 1398.60 1872.64 42.41 o 8 0 0 23.58 77.46 4.29 o 10 0 0 3.52 11.79 2.43 o 12 0 0 9.26 0.58 3.65 o 1 1 0 2229.07 2188.32 62.54 o 3 1 0 1310.09 1466.42 20.59 o 5 1 0 114.39 83.63 3.89 o 7 1 0 1138.09 1095.85 23.80 o 9 1 0 216.11 259.28 12.70 o 11 1 0 3.55 1.10 2.04 o 0 2 0 698.10 726.01 19.54 o 2 2 0 456.23 398.73 30.24 o 4 2 0 11.79 18.19 1.14 o 6 2 0 763.86 702.95 19.09 o 8 2 0 23.54 45.64 5.99 o 10 2 0 11.04 11.47 1.92 o 12 2 0 11.02 1.32 2.49 o 1 3 0 45.70 121.13 3.54 o 3 3 0 59.30 148.12 12.81 o 5 3 0 2849.86 2966.09 69.29 o 7 3 0 193.02 199.37 12.75 o 9 3 0 150.82 176.93 9.68 o 11 3 0 353.44 339.85 74.16 o 0 4 0 1091.16 1292.69 66.79 o 2 4 0 232.87 292.55 12.10 o 4 4 0 470.96 251.46 32.45 o 8 4 0 74.14 107.26 8.19 o 10 4 0 11.11 12.23 1.95 o 1 5 0 193.21 211.38 6.22 o 3 5 0 271.77 174.43 17.98 o 5 5 0 15.95 36.63 10.60 o 7 5 0 69.85 109.31 11.37 o 9 5 0 20.27 31.79 3.72 o 11 5 0 46.75 50.53 5.25 o 0 6 0 2182.95 2128.41 35.05 o 2 6 0 7.49 5.39 1.92 o 4 6 0 16.24 27.63 11.88 o 6 6 0 129.25 217.08 16.59 o 8 6 0 47.28 18.80 2.34 o 10 6 0 2.65 5.52 2.42 o 1 7 0 501.72 462.89 11.59 o 3 7 0 94.24 50.39 3.39 o 5 7 0 803.92 908.76 37.44 o 7 7 0 0.42 11.47 2.50 o 9 7 0 13.96 22.77 2.22 o 0 8 0 1532.01 1676.46 35.00 o 2 8 0 41.54 70.41 3.26 o 4 8 0 1473.86 1569.06 33.98 o 6 8 0 0.43 9.02 2.21 o 8 8 0 307.87 347.62 20.91 o 1 9 0 1114.30 1274.87 25.61 o 3 9 0 1.26 5.24 1.07 o 5 9 0 23.07 19.71 1.97 o 7 9 0 56.93 63.38 3.74 o 0 10 0 2206.90 2674.04 63.94 o 2 10 0 29.27 23.21 5.69 o 4 10 0 301.44 340.77 23.32 o 6 10 0 28.73 15.51 3.88 o 1 11 0 2.95 1.35 2.95 o 3 11 0 40.81 29.55 15.35 o 5 11 0 2.38 -0.37 2.53 o 2 12 0 0.02 -0.26 3.08 o -11 1 1 77.47 58.12 15.50 o -9 1 1 41.30 35.46 2.19 o -7 1 1 1451.80 1391.43 26.54 o -5 1 1 11.57 25.89 3.01 o -3 1 1 48749.21 40900.63 103.92 o -1 1 1 1227.86 1152.11 28.89 o 1 1 1 11642.78 11129.94 64.42 o 3 1 1 1770.66 1768.35 23.66 o 5 1 1 151.56 89.52 5.67 o 7 1 1 35.44 59.94 5.96 o 9 1 1 90.41 91.70 4.96 o 11 1 1 22.57 13.27 2.24 o -12 2 1 2.60 1.01 2.51 o -10 2 1 28.89 26.54 4.74 o -8 2 1 259.37 212.17 9.19 o -6 2 1 682.56 747.50 17.18 o -4 2 1 2088.29 2113.40 91.97 o -2 2 1 498.16 572.14 18.31 o 0 2 1 5017.12 4668.66 64.25 o 2 2 1 6373.49 6520.73 142.29 o 4 2 1 125.34 87.72 5.48 o 6 2 1 1501.51 1748.92 33.92 o 8 2 1 605.34 659.44 23.76 o 10 2 1 2.26 2.10 1.67 o 12 2 1 4.28 -0.70 2.58 o -11 3 1 12.61 11.06 5.19 o -9 3 1 104.40 90.14 5.75 o -7 3 1 6.98 32.69 7.08 o -5 3 1 7.48 14.92 7.21 o -3 3 1 117.64 61.56 3.22 o -1 3 1 1494.62 1324.22 15.25 o 1 3 1 1377.60 1306.94 23.27 o 3 3 1 266.52 259.84 13.27 o 5 3 1 121.74 125.04 6.58 o 7 3 1 0.65 6.53 1.79 o 9 3 1 91.38 82.88 15.18 o 11 3 1 2.17 1.55 2.18 o -12 4 1 5.37 -1.49 2.74 o -10 4 1 88.15 78.88 4.33 o -8 4 1 491.33 556.83 25.75 o -6 4 1 220.75 127.30 14.61 o -4 4 1 155.45 270.42 30.34 o -2 4 1 123.68 228.73 5.93 o 0 4 1 910.43 816.86 12.00 o 2 4 1 446.23 486.99 34.64 o 4 4 1 262.93 268.42 15.38 o 6 4 1 491.78 487.38 24.01 o 8 4 1 74.00 76.26 19.89 o 10 4 1 21.66 16.14 7.88 o -11 5 1 159.71 111.06 23.32 o -9 5 1 285.91 309.88 29.92 o -7 5 1 14.88 10.51 2.05 o -5 5 1 144.98 108.66 14.19 o -3 5 1 1450.46 1614.31 23.22 o -1 5 1 199.25 144.74 6.77 o 1 5 1 118.39 77.51 6.46 o 5 5 1 979.06 1372.17 69.19 o 7 5 1 77.05 63.67 8.54 o 9 5 1 42.44 50.32 7.91 o 11 5 1 90.24 89.19 5.54 o -10 6 1 35.31 39.81 9.19 o -8 6 1 229.09 222.04 35.49 o -6 6 1 26.42 10.63 2.24 o -4 6 1 311.63 268.17 20.02 o -2 6 1 979.63 1074.75 17.17 o 0 6 1 19.07 20.56 2.54 o 2 6 1 1315.80 1576.30 25.21 o 4 6 1 37.91 59.51 4.12 o 6 6 1 279.34 308.84 20.18 o 8 6 1 96.08 107.56 7.58 o 10 6 1 42.69 22.20 5.38 o -9 7 1 19.06 32.70 6.63 o -7 7 1 815.00 819.62 42.48 o -5 7 1 217.52 258.11 20.63 o -3 7 1 74.25 82.03 3.59 o -1 7 1 315.82 285.53 8.57 o 1 7 1 19.03 5.02 0.93 o 3 7 1 16.63 4.95 1.83 o 5 7 1 38.25 106.32 8.97 o 7 7 1 5.33 24.71 4.90 o 9 7 1 122.00 101.52 16.43 o -10 8 1 12.59 13.99 3.56 o -8 8 1 58.76 70.63 6.34 o -6 8 1 353.88 343.01 21.40 o -4 8 1 841.77 1126.04 28.06 o -2 8 1 27.86 59.03 2.72 o 0 8 1 1161.22 1316.63 24.69 o 2 8 1 15.95 36.63 4.15 o 4 8 1 25.44 35.11 3.43 o 6 8 1 31.07 51.99 3.29 o 8 8 1 18.12 15.82 8.78 o -9 9 1 0.32 1.47 5.48 o -7 9 1 189.43 195.58 12.39 o -5 9 1 24.26 21.86 1.61 o -3 9 1 2161.51 2526.16 52.84 o -1 9 1 1.23 5.27 2.79 o 1 9 1 2104.84 2331.82 35.74 o 3 9 1 232.72 261.15 10.36 o 5 9 1 212.46 198.78 11.37 o 7 9 1 104.15 133.84 7.82 o -6 10 1 108.52 118.60 15.25 o -4 10 1 0.02 5.83 1.68 o -2 10 1 474.69 452.17 51.44 o 0 10 1 385.74 409.68 17.64 o 2 10 1 2.65 1.37 1.10 o 4 10 1 273.96 240.33 25.95 o 6 10 1 57.48 61.79 19.44 o -5 11 1 11.75 14.26 8.74 o -3 11 1 592.25 699.04 44.33 o -1 11 1 2.23 -0.45 1.95 o 1 11 1 15.63 1.14 1.59 o 3 11 1 12.91 6.79 4.42 o 5 11 1 41.37 25.27 19.32 o -2 12 1 4.28 1.60 3.33 o -12 0 2 80.22 59.39 4.93 o -10 0 2 36.93 28.51 2.63 o -8 0 2 275.86 322.32 17.11 o -6 0 2 1027.87 1006.73 28.38 o -4 0 2 2963.81 2617.86 37.35 o -2 0 2 1552.28 1827.97 18.47 o 0 0 2 6.21 0.64 0.32 o 2 0 2 1645.08 1679.49 36.65 o 4 0 2 70.61 27.80 1.92 o 6 0 2 108.99 62.14 4.36 o 8 0 2 22.84 41.77 4.36 o 10 0 2 106.61 116.22 11.79 o -13 1 2 15.79 4.55 3.78 o -11 1 2 65.65 60.15 3.65 o -9 1 2 78.22 88.85 7.40 o -7 1 2 245.74 139.09 14.09 o -5 1 2 3465.53 3251.64 125.47 o -3 1 2 19759.09 17803.27 63.81 o -1 1 2 3235.63 3079.38 22.21 o 1 1 2 14202.00 12900.37 68.82 o 3 1 2 369.46 292.79 9.36 o 5 1 2 2115.12 2110.89 58.24 o 7 1 2 364.08 323.12 11.75 o 9 1 2 14.41 30.94 4.23 o 11 1 2 4.98 1.63 2.40 o -12 2 2 5.15 0.83 2.88 o -10 2 2 400.14 370.40 17.02 o -8 2 2 16.70 24.52 2.63 o -6 2 2 5704.72 6511.78 53.03 o -4 2 2 906.09 747.98 13.84 o -2 2 2 16548.68 15910.31 64.09 o 0 2 2 5128.68 4802.01 48.42 o 2 2 2 141.37 116.29 9.71 o 4 2 2 25.72 10.65 8.26 o 6 2 2 94.41 75.45 9.26 o 8 2 2 383.04 412.30 22.33 o 10 2 2 8.02 6.56 6.02 o -11 3 2 13.24 19.24 4.55 o -9 3 2 159.60 150.62 13.49 o -7 3 2 655.74 602.93 16.11 o -5 3 2 1016.85 1047.71 22.51 o -3 3 2 5124.61 4935.40 41.60 o -1 3 2 2594.48 2415.34 20.88 o 1 3 2 5506.34 5492.29 81.80 o 3 3 2 3207.10 3786.42 62.78 o 5 3 2 15.34 20.37 1.99 o 7 3 2 584.57 646.20 29.82 o 9 3 2 75.51 77.81 15.18 o 11 3 2 101.67 63.15 13.74 o -12 4 2 35.82 43.62 11.63 o -10 4 2 101.06 91.49 14.25 o -8 4 2 475.23 387.00 32.32 o -6 4 2 356.45 284.91 33.06 o -4 4 2 1094.67 995.60 20.80 o -2 4 2 27.36 61.88 2.44 o 0 4 2 1914.35 2148.12 36.70 o 2 4 2 2602.67 3342.34 55.41 o 4 4 2 3.63 12.56 8.30 o 6 4 2 9.42 6.70 1.27 o 8 4 2 173.19 167.06 12.27 o 10 4 2 78.61 107.46 8.39 o -11 5 2 2.90 8.17 2.35 o -9 5 2 16.64 43.00 12.75 o -7 5 2 122.17 122.71 33.70 o -5 5 2 372.89 361.13 34.39 o -3 5 2 463.77 390.79 9.01 o -1 5 2 2062.87 2469.04 23.82 o 1 5 2 188.28 116.96 8.00 o 3 5 2 39.68 24.18 1.51 o 5 5 2 45.94 57.97 4.12 o 7 5 2 10.91 11.98 1.63 o 9 5 2 89.01 86.79 3.64 o -10 6 2 294.55 301.27 19.17 o -8 6 2 32.20 50.14 3.39 o -6 6 2 58.91 65.02 6.34 o -4 6 2 375.04 506.95 18.89 o -2 6 2 23.26 68.98 3.36 o 0 6 2 1001.86 991.86 18.28 o 2 6 2 2964.22 3892.76 47.72 o 6 6 2 20.79 42.01 10.22 o 8 6 2 68.71 80.12 17.75 o 10 6 2 62.99 46.26 7.30 o -11 7 2 2.30 1.89 2.84 o -9 7 2 124.71 122.75 8.24 o -7 7 2 738.26 806.47 44.01 o -5 7 2 39.52 83.07 9.52 o -3 7 2 2821.29 2724.69 34.40 o -1 7 2 5.94 8.13 3.37 o 1 7 2 29.88 22.19 2.50 o 3 7 2 263.73 316.98 14.87 o 5 7 2 161.75 115.55 8.83 o 7 7 2 186.03 158.12 18.80 o 9 7 2 198.04 244.31 24.09 o -10 8 2 108.67 133.04 10.57 o -8 8 2 1.68 6.14 2.50 o -6 8 2 763.22 809.65 35.48 o -4 8 2 341.29 296.48 16.95 o -2 8 2 179.27 167.57 12.74 o 0 8 2 464.90 472.15 20.61 o 2 8 2 47.24 49.72 10.78 o 4 8 2 50.12 56.92 3.73 o 6 8 2 261.40 267.10 18.30 o 8 8 2 49.49 58.28 2.88 o -9 9 2 0.78 8.11 3.84 o -7 9 2 0.44 2.80 2.91 o -5 9 2 104.12 127.28 9.29 o -3 9 2 100.64 82.50 8.75 o -1 9 2 119.17 104.31 7.31 o 1 9 2 200.03 195.58 9.09 o 3 9 2 78.67 100.22 5.79 o 5 9 2 8.96 5.48 1.64 o 7 9 2 3.88 0.77 2.58 o -8 10 2 11.13 4.79 5.96 o -6 10 2 491.14 566.95 30.60 o -4 10 2 48.65 42.33 2.57 o -2 10 2 683.54 697.69 44.53 o 0 10 2 3.12 7.30 3.78 o 2 10 2 70.66 46.85 3.24 o 4 10 2 2.03 -0.86 2.27 o 6 10 2 38.21 32.81 9.90 o -5 11 2 149.54 124.77 32.47 o -3 11 2 148.19 137.69 22.17 o -1 11 2 176.78 183.12 22.87 o 1 11 2 157.66 142.78 17.20 o 3 11 2 7.48 1.53 2.63 o 5 11 2 1.46 -0.25 2.69 o -2 12 2 53.96 17.37 9.42 o 0 12 2 1.54 1.10 2.17 o -13 1 3 35.94 0.83 3.40 o -11 1 3 104.37 88.19 8.87 o -9 1 3 147.11 169.61 7.97 o -7 1 3 618.40 500.57 14.45 o -5 1 3 2660.46 3271.51 42.12 o -3 1 3 195.65 154.83 6.30 o -1 1 3 511.13 433.08 13.86 o 1 1 3 1326.81 1275.21 26.11 o 3 1 3 494.98 450.01 14.99 o 5 1 3 496.19 542.20 17.22 o 7 1 3 90.31 115.14 6.26 o 9 1 3 5.51 10.73 3.11 o 11 1 3 232.66 253.13 15.57 o -12 2 3 33.24 18.05 10.22 o -10 2 3 123.16 111.51 12.65 o -8 2 3 1519.27 1298.78 27.55 o -6 2 3 8343.15 8729.69 60.20 o -4 2 3 779.86 752.49 12.20 o -2 2 3 1729.88 1829.98 89.38 o 0 2 3 1159.54 1222.74 122.43 o 2 2 3 2.92 0.83 1.41 o 4 2 3 589.35 572.39 34.12 o 6 2 3 502.12 485.90 28.25 o 8 2 3 200.28 207.56 11.32 o 10 2 3 21.07 18.78 4.74 o -13 3 3 38.11 29.35 7.50 o -11 3 3 59.64 49.98 3.24 o -9 3 3 737.69 787.51 33.76 o -7 3 3 162.21 101.31 7.27 o -5 3 3 1812.33 1803.58 22.54 o -3 3 3 521.09 392.73 10.61 o -1 3 3 834.16 810.41 10.36 o 1 3 3 27.54 34.36 3.93 o 3 3 3 0.24 15.45 1.54 o 5 3 3 11.78 31.62 1.80 o 7 3 3 21.85 40.01 3.97 o 9 3 3 12.07 8.16 3.62 o 11 3 3 51.41 42.92 3.91 o -12 4 3 8.40 4.57 2.38 o -10 4 3 239.25 235.27 15.37 o -8 4 3 44.75 51.97 7.88 o -6 4 3 921.31 996.48 28.22 o -4 4 3 417.87 474.88 13.23 o -2 4 3 1936.67 2077.95 19.45 o 0 4 3 137.52 180.90 5.94 o 2 4 3 262.96 367.02 17.01 o 4 4 3 677.25 567.33 24.86 o 6 4 3 312.99 417.82 23.25 o 8 4 3 11.37 15.43 2.66 o 10 4 3 63.07 58.95 6.31 o -11 5 3 31.55 34.54 3.24 o -9 5 3 4.00 14.77 1.89 o -5 5 3 301.05 424.36 13.33 o -3 5 3 1888.40 2867.83 28.49 o -1 5 3 8456.15 8701.14 46.93 o 1 5 3 642.77 774.85 19.68 o 3 5 3 1139.33 1284.69 39.30 o 5 5 3 249.72 225.52 32.10 o 7 5 3 61.60 90.16 10.03 o 9 5 3 81.16 68.38 3.94 o -10 6 3 432.67 513.61 34.72 o -6 6 3 1079.51 1107.33 72.23 o -4 6 3 21.21 27.97 6.87 o -2 6 3 96.31 55.01 2.65 o 0 6 3 18.30 8.35 2.74 o 2 6 3 49.63 70.79 3.68 o 4 6 3 310.07 281.16 17.16 o 6 6 3 0.40 11.56 3.11 o 8 6 3 164.91 180.10 13.45 o -11 7 3 5.38 1.17 4.74 o -9 7 3 384.39 453.08 27.67 o -7 7 3 497.99 533.25 28.03 o -5 7 3 164.61 225.12 11.62 o -3 7 3 365.35 261.14 10.39 o -1 7 3 247.61 183.98 6.45 o 1 7 3 49.72 62.81 9.70 o 3 7 3 18.85 25.99 3.75 o 5 7 3 114.80 124.39 9.29 o 7 7 3 248.26 214.50 26.20 o 9 7 3 21.83 16.59 2.80 o -10 8 3 7.24 11.27 3.27 o -8 8 3 137.21 163.20 10.27 o -6 8 3 481.76 483.63 30.10 o -4 8 3 262.64 249.14 12.86 o -2 8 3 1.28 3.95 1.74 o 0 8 3 173.34 157.80 7.65 o 2 8 3 132.32 91.66 4.61 o 4 8 3 77.15 31.81 18.90 o 6 8 3 411.52 458.89 28.16 o 8 8 3 7.54 1.79 2.98 o -9 9 3 115.37 119.28 7.52 o -7 9 3 8.94 11.01 2.08 o -5 9 3 2.53 10.00 5.11 o -3 9 3 4.72 7.16 1.67 o -1 9 3 144.43 119.50 29.60 o 1 9 3 101.71 90.37 7.51 o 3 9 3 1.97 6.96 1.69 o 5 9 3 79.71 85.72 12.17 o 7 9 3 4.36 3.78 2.72 o -8 10 3 3.27 -2.36 2.68 o -6 10 3 21.62 18.60 4.25 o -4 10 3 50.28 43.66 9.63 o -2 10 3 113.90 104.56 11.72 o 0 10 3 52.11 40.22 13.13 o 2 10 3 156.85 157.90 17.08 o 4 10 3 13.02 13.54 2.03 o 6 10 3 0.20 -3.16 2.20 o -5 11 3 385.79 371.73 41.91 o -3 11 3 37.51 38.84 8.52 o -1 11 3 50.69 31.23 8.78 o 1 11 3 371.03 302.50 46.96 o 3 11 3 45.66 17.47 2.41 o -2 12 3 54.29 48.50 12.78 o 0 12 3 0.62 -0.43 2.31 o -12 0 4 33.49 14.99 3.65 o -10 0 4 77.97 37.80 3.20 o -8 0 4 89.61 216.80 12.30 o -6 0 4 94.95 19.67 2.95 o -4 0 4 507.42 806.91 20.44 o -2 0 4 1606.51 1499.76 19.23 o 0 0 4 1494.77 1510.54 38.70 o 2 0 4 8838.86 8943.33 105.45 o 4 0 4 19.68 23.51 2.37 o 6 0 4 124.70 105.00 11.66 o 8 0 4 39.83 45.49 3.33 o 10 0 4 314.93 413.74 35.56 o -13 1 4 12.16 6.60 3.40 o -11 1 4 76.78 44.52 25.34 o -9 1 4 198.33 183.52 8.25 o -7 1 4 172.89 119.40 6.36 o -5 1 4 424.46 351.25 9.90 o -3 1 4 447.02 492.27 8.76 o -1 1 4 4524.54 4417.28 39.49 o 1 1 4 5621.12 5408.60 51.80 o 3 1 4 1311.23 1299.81 24.83 o 5 1 4 346.76 339.33 13.64 o 7 1 4 93.92 127.00 7.54 o 9 1 4 131.56 119.57 23.61 o -12 2 4 42.74 28.67 6.69 o -10 2 4 130.68 123.02 27.00 o -8 2 4 368.10 397.49 32.96 o -6 2 4 90.08 140.11 19.73 o -4 2 4 712.43 681.07 10.73 o -2 2 4 1940.98 1718.63 16.37 o 0 2 4 451.90 349.89 8.98 o 2 2 4 241.44 188.06 7.49 o 4 2 4 1235.88 1360.73 27.52 o 6 2 4 77.66 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