#------------------------------------------------------------------------------ #$Date: 2021-01-29 07:29:10 +0200 (Fri, 29 Jan 2021) $ #$Revision: 261304 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/10/87/2108769.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_2108769 _cell_angle_alpha 90.000 _cell_angle_beta 96.348 _cell_angle_gamma 90.000 _cell_length_a 11.6387 _cell_length_b 10.0171 _cell_length_c 14.7940 _exptl_crystal_F_000 856.00 _reflns_d_resolution_high 0.8006 _cod_data_source_file ra50882sup3.hkl _cod_data_source_block 2 _shelx_title ' 11_a.res in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 148.92 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -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 0 675.20 821.13 23.94 o 4 0 0 1530.87 1504.76 54.15 o 6 0 0 112.08 64.73 18.59 o 8 0 0 416.84 382.95 17.76 o 10 0 0 390.53 385.32 17.99 o 12 0 0 788.42 898.42 34.68 o 14 0 0 8.34 12.20 3.48 o 1 1 0 9992.67 9855.22 192.46 o 2 1 0 386.20 329.59 8.52 o 3 1 0 2.96 16.35 3.13 o 4 1 0 1542.36 1589.83 35.03 o 5 1 0 519.10 448.68 20.90 o 6 1 0 491.18 445.32 19.73 o 7 1 0 364.06 255.68 18.04 o 8 1 0 25.11 23.25 3.60 o 9 1 0 611.50 551.44 18.03 o 10 1 0 89.29 93.31 8.97 o 11 1 0 304.08 323.56 17.28 o 12 1 0 7.66 6.88 2.80 o 13 1 0 47.45 51.60 5.62 o 14 1 0 60.74 69.63 5.35 o 0 2 0 10801.00 10252.35 357.95 o 1 2 0 763.59 832.72 19.55 o 2 2 0 3.54 10.18 3.13 o 3 2 0 86.35 100.87 6.59 o 4 2 0 574.42 517.95 18.79 o 5 2 0 830.39 689.98 24.73 o 6 2 0 116.67 151.25 11.43 o 7 2 0 777.83 730.09 21.71 o 8 2 0 126.37 98.62 7.62 o 9 2 0 25.71 16.07 4.39 o 10 2 0 25.65 25.95 5.71 o 11 2 0 6.89 6.66 3.33 o 12 2 0 817.07 886.66 25.48 o 13 2 0 582.34 637.43 18.51 o 14 2 0 3.25 6.38 2.16 o 1 3 0 2462.98 2478.49 54.74 o 2 3 0 4210.85 4200.72 80.53 o 3 3 0 7881.84 7801.94 182.30 o 4 3 0 1641.75 1464.08 65.22 o 5 3 0 5986.51 5724.85 351.08 o 6 3 0 2332.40 2245.33 96.32 o 7 3 0 751.69 700.62 23.14 o 8 3 0 56.48 54.27 6.20 o 9 3 0 6.20 12.02 5.57 o 10 3 0 66.77 57.58 6.32 o 11 3 0 184.35 236.58 12.43 o 12 3 0 21.78 13.82 3.90 o 13 3 0 161.74 201.49 10.08 o 14 3 0 341.74 340.95 25.11 o 0 4 0 420.58 502.95 30.34 o 1 4 0 941.58 904.22 30.74 o 2 4 0 453.69 519.07 22.00 o 3 4 0 2925.52 3250.40 118.05 o 4 4 0 661.83 718.92 37.39 o 5 4 0 1879.45 1762.03 84.45 o 6 4 0 550.22 540.09 25.41 o 7 4 0 8.97 10.73 4.91 o 8 4 0 184.74 197.98 11.59 o 9 4 0 85.54 61.98 7.83 o 10 4 0 232.11 227.52 18.31 o 11 4 0 3.02 -2.11 3.32 o 12 4 0 364.90 390.86 15.27 o 13 4 0 120.86 111.65 10.95 o 1 5 0 569.48 501.06 26.19 o 2 5 0 2083.67 2204.57 58.63 o 3 5 0 40.71 36.80 10.20 o 4 5 0 748.27 996.19 50.08 o 5 5 0 1850.15 1933.34 60.02 o 6 5 0 705.78 662.53 23.63 o 7 5 0 187.71 204.63 13.58 o 8 5 0 3.03 8.36 6.88 o 9 5 0 315.29 357.34 17.53 o 10 5 0 1013.29 1032.27 31.10 o 11 5 0 87.22 92.64 10.94 o 12 5 0 11.84 12.87 3.41 o 13 5 0 7.91 2.43 2.46 o 0 6 0 108.22 135.13 50.74 o 1 6 0 2821.26 2999.01 120.60 o 2 6 0 58.02 73.88 17.23 o 3 6 0 307.92 392.88 20.69 o 4 6 0 916.05 1060.28 35.70 o 5 6 0 147.92 152.01 12.02 o 6 6 0 54.79 40.78 16.15 o 7 6 0 69.04 88.82 13.19 o 8 6 0 5.31 1.81 3.72 o 9 6 0 128.74 132.06 10.79 o 10 6 0 27.73 24.32 6.12 o 11 6 0 227.66 244.89 19.54 o 12 6 0 12.11 4.98 3.54 o 1 7 0 295.07 350.61 20.37 o 2 7 0 2049.73 2275.72 53.40 o 3 7 0 875.03 968.59 36.66 o 4 7 0 1214.34 1394.74 39.85 o 5 7 0 227.58 298.79 18.44 o 6 7 0 340.36 383.37 32.20 o 7 7 0 2.52 3.87 3.65 o 8 7 0 28.49 27.74 10.01 o 9 7 0 1.20 10.64 4.88 o 10 7 0 341.07 347.79 23.01 o 11 7 0 82.47 79.75 8.73 o 1 8 0 560.47 579.18 29.81 o 2 8 0 9.18 19.90 15.31 o 3 8 0 338.19 353.68 24.62 o 4 8 0 0.88 -0.79 3.47 o 5 8 0 615.73 696.36 38.50 o 6 8 0 285.49 268.99 21.94 o 7 8 0 645.88 731.35 32.49 o 8 8 0 0.51 4.25 4.25 o 9 8 0 299.17 286.10 41.87 o 10 8 0 156.39 140.97 16.51 o 11 8 0 110.32 80.26 9.84 o 1 9 0 122.11 111.40 14.54 o 2 9 0 169.22 203.03 19.48 o 3 9 0 2.02 -3.79 3.79 o 4 9 0 416.26 456.68 31.82 o 5 9 0 337.67 425.63 27.83 o 6 9 0 346.07 264.16 29.30 o 7 9 0 60.55 44.06 9.51 o 8 9 0 6.73 4.73 3.36 o 9 9 0 0.07 2.98 2.30 o 10 9 0 17.16 10.06 6.56 o 0 10 0 2388.88 2808.38 126.16 o 1 10 0 649.11 638.99 75.01 o 2 10 0 125.67 139.11 16.95 o 3 10 0 3.37 4.21 6.12 o 4 10 0 176.09 211.43 26.13 o 5 10 0 43.07 51.18 10.07 o 6 10 0 83.38 77.59 14.32 o 7 10 0 26.08 20.70 5.56 o 1 11 0 337.54 290.02 20.56 o 2 11 0 175.70 125.53 12.53 o 3 11 0 1.09 -1.17 3.61 o 4 11 0 6.62 10.70 4.59 o 5 11 0 149.23 96.53 9.93 o 6 11 0 30.15 14.21 7.00 o -13 0 1 106.18 124.04 11.94 o -11 0 1 938.61 1056.68 43.01 o -9 0 1 2202.60 2083.44 66.10 o -7 0 1 37.42 22.91 9.74 o -5 0 1 412.91 298.06 33.68 o -3 0 1 81.34 108.77 18.25 o 1 0 1 8073.89 8145.57 156.97 o 3 0 1 104.56 161.69 13.53 o 5 0 1 53.49 35.41 11.70 o 7 0 1 2250.80 2076.77 59.84 o 9 0 1 1121.39 1035.67 76.26 o 11 0 1 195.19 197.03 22.99 o 13 0 1 207.67 233.39 16.22 o -14 1 1 40.83 32.42 4.38 o -13 1 1 29.78 31.09 4.25 o -12 1 1 217.74 255.37 12.23 o -11 1 1 390.00 293.46 31.29 o -10 1 1 742.34 797.41 21.54 o -9 1 1 5.13 7.18 3.67 o -8 1 1 367.44 322.33 10.52 o -7 1 1 886.59 815.04 32.51 o -6 1 1 435.89 423.67 18.54 o -5 1 1 51.22 64.69 8.18 o -4 1 1 1813.11 1543.03 38.22 o -3 1 1 378.73 400.98 14.11 o -2 1 1 201.62 159.99 7.75 o -1 1 1 790.08 835.62 17.33 o 1 1 1 1.47 4.06 1.58 o 2 1 1 9155.36 9180.45 133.79 o 3 1 1 268.07 194.90 9.57 o 4 1 1 2317.72 1946.28 42.02 o 5 1 1 24.44 39.99 7.47 o 6 1 1 859.64 701.70 26.35 o 7 1 1 19.06 13.72 3.50 o 8 1 1 3185.24 2939.40 44.17 o 9 1 1 242.59 275.70 12.05 o 10 1 1 0.26 8.16 3.17 o 11 1 1 4.42 6.84 4.65 o 12 1 1 97.34 123.20 8.28 o 13 1 1 21.18 15.84 3.42 o 14 1 1 4.92 12.63 2.71 o -14 2 1 406.58 434.14 17.82 o -13 2 1 388.44 385.62 16.45 o -12 2 1 20.21 17.08 3.96 o -11 2 1 368.88 365.53 15.42 o -10 2 1 211.90 203.09 11.16 o -9 2 1 267.12 276.87 14.37 o -8 2 1 7.84 16.71 3.89 o -7 2 1 24.28 54.38 6.51 o -6 2 1 30.97 12.85 7.27 o -5 2 1 161.81 73.92 15.45 o -4 2 1 851.70 712.89 31.69 o -3 2 1 59.38 20.41 5.25 o -2 2 1 3010.70 2833.64 232.67 o -1 2 1 5590.43 5712.40 86.84 o 0 2 1 1240.77 1385.44 27.10 o 1 2 1 273.83 221.19 9.07 o 4 2 1 147.41 103.01 9.50 o 5 2 1 1239.67 1324.53 34.64 o 6 2 1 1641.85 1677.23 49.46 o 7 2 1 1990.90 1911.66 34.33 o 8 2 1 0.27 4.19 3.80 o 9 2 1 58.42 73.70 7.40 o 10 2 1 9.16 7.81 2.84 o 11 2 1 122.06 128.65 8.70 o 12 2 1 204.24 214.93 10.58 o 13 2 1 235.49 254.02 10.64 o 14 2 1 109.55 130.85 9.56 o -14 3 1 13.72 15.04 2.79 o -13 3 1 21.63 29.10 3.83 o -12 3 1 651.82 738.48 26.73 o -11 3 1 4.93 4.56 2.90 o -10 3 1 24.58 26.22 4.46 o -9 3 1 304.36 287.54 13.07 o -8 3 1 1650.50 1604.43 37.72 o -7 3 1 603.64 534.68 20.65 o -6 3 1 682.38 681.52 48.59 o -5 3 1 136.93 208.90 26.68 o -4 3 1 4141.00 3870.43 124.67 o -3 3 1 344.31 381.92 28.60 o -2 3 1 3064.17 3170.09 67.76 o -1 3 1 4107.80 4575.77 85.21 o 0 3 1 45.79 37.76 4.85 o 1 3 1 1526.32 1607.08 39.98 o 2 3 1 3961.32 4471.53 95.07 o 3 3 1 3258.07 3850.70 90.16 o 4 3 1 12004.85 12397.94 242.67 o 5 3 1 4234.88 4172.06 98.22 o 6 3 1 761.39 932.07 57.55 o 7 3 1 313.64 317.34 14.23 o 8 3 1 208.07 189.40 10.56 o 9 3 1 201.86 190.07 15.21 o 10 3 1 35.89 29.76 6.23 o 11 3 1 37.39 41.44 5.91 o 12 3 1 554.78 594.93 19.21 o 13 3 1 59.81 75.82 5.65 o -13 4 1 15.60 19.95 3.78 o -12 4 1 114.56 115.03 11.32 o -11 4 1 5.96 1.56 2.83 o -10 4 1 624.15 582.82 39.38 o -9 4 1 137.05 138.47 10.20 o -8 4 1 50.56 38.14 7.49 o -7 4 1 20.17 33.06 5.34 o -6 4 1 815.90 724.57 31.03 o -5 4 1 294.18 341.83 35.29 o -4 4 1 164.49 239.09 20.97 o -3 4 1 0.28 4.44 6.27 o -2 4 1 324.67 231.96 13.35 o -1 4 1 11.03 27.42 9.33 o 0 4 1 46.38 48.87 8.55 o 1 4 1 3.98 17.16 7.64 o 2 4 1 5135.49 5404.45 106.52 o 3 4 1 3448.67 3727.40 80.92 o 4 4 1 0.77 6.96 3.44 o 5 4 1 785.47 787.34 59.61 o 6 4 1 115.56 188.06 19.74 o 7 4 1 116.37 140.99 10.66 o 8 4 1 0.10 6.18 3.78 o 9 4 1 1.63 2.91 5.09 o 10 4 1 95.23 82.23 7.66 o 11 4 1 22.79 20.06 4.22 o 12 4 1 0.91 4.75 4.98 o 13 4 1 5.96 2.97 2.27 o -13 5 1 11.90 7.44 4.48 o -12 5 1 26.98 26.69 5.65 o -11 5 1 576.97 541.88 37.77 o -10 5 1 37.99 47.54 6.69 o -9 5 1 582.30 537.51 21.93 o -8 5 1 8.46 12.77 4.73 o -7 5 1 357.49 306.07 15.40 o -6 5 1 284.92 340.56 15.22 o -5 5 1 292.44 285.85 21.34 o -4 5 1 4.28 -3.43 14.76 o -3 5 1 6407.79 6970.47 233.91 o -2 5 1 1.95 38.66 15.14 o -1 5 1 8510.54 9139.41 168.68 o 0 5 1 183.35 186.40 18.93 o 1 5 1 3740.52 3776.22 102.70 o 2 5 1 454.14 550.29 26.75 o 3 5 1 3465.78 3996.43 125.30 o 4 5 1 224.20 252.19 26.56 o 5 5 1 3908.29 4362.15 134.01 o 6 5 1 145.40 161.26 13.55 o 7 5 1 6.57 8.09 10.41 o 8 5 1 13.36 18.56 12.51 o 9 5 1 672.73 707.32 26.36 o 10 5 1 1.03 3.26 4.08 o 11 5 1 82.42 57.08 16.40 o 12 5 1 45.98 49.37 7.25 o 13 5 1 107.81 51.10 5.94 o -12 6 1 75.91 62.21 9.10 o -11 6 1 32.27 25.37 7.47 o -10 6 1 1049.40 1137.63 39.21 o -9 6 1 225.97 311.91 16.13 o -8 6 1 164.08 175.38 13.29 o -7 6 1 34.09 43.66 15.43 o -6 6 1 220.83 223.62 16.68 o -5 6 1 832.64 857.33 32.99 o -4 6 1 6.42 6.98 6.10 o -3 6 1 55.10 75.64 17.08 o -2 6 1 4491.68 4862.13 102.16 o -1 6 1 44.99 6.25 8.58 o 0 6 1 1533.87 1736.60 63.50 o 1 6 1 675.28 724.35 39.17 o 2 6 1 1583.61 1706.11 59.23 o 3 6 1 439.68 496.91 20.04 o 4 6 1 72.06 54.23 13.10 o 5 6 1 31.25 10.81 7.27 o 6 6 1 39.62 56.91 9.76 o 7 6 1 4.10 7.93 7.49 o 8 6 1 19.90 26.48 5.38 o 9 6 1 56.63 92.43 14.05 o 10 6 1 610.60 645.12 30.73 o 11 6 1 25.80 12.72 4.23 o 12 6 1 46.89 35.30 7.46 o -12 7 1 160.15 141.91 14.43 o -11 7 1 114.51 83.53 19.35 o -10 7 1 2.39 0.14 3.17 o -9 7 1 451.10 471.52 28.08 o -8 7 1 29.08 20.37 6.19 o -7 7 1 1343.78 1320.66 49.50 o -6 7 1 134.59 169.04 14.10 o -5 7 1 656.77 789.93 34.54 o -4 7 1 86.49 120.29 24.12 o -3 7 1 1701.07 1846.29 91.14 o -2 7 1 6.55 12.81 9.79 o -1 7 1 12.53 7.91 8.73 o 0 7 1 130.47 156.49 16.66 o 1 7 1 295.20 322.65 20.71 o 2 7 1 388.44 417.11 20.93 o 3 7 1 372.06 482.15 16.21 o 4 7 1 32.93 26.35 8.89 o 5 7 1 116.34 155.45 28.69 o 6 7 1 980.28 1091.45 37.98 o 7 7 1 314.76 366.06 21.79 o 8 7 1 13.72 22.84 6.00 o 9 7 1 546.51 520.77 31.41 o 10 7 1 12.58 7.94 4.27 o 11 7 1 59.55 54.13 8.17 o -11 8 1 313.44 286.25 21.87 o -10 8 1 12.28 11.69 5.25 o -9 8 1 4.31 2.50 4.54 o -8 8 1 14.34 12.59 6.23 o -7 8 1 37.17 34.88 8.73 o -6 8 1 14.73 22.19 7.81 o -5 8 1 106.72 104.05 13.65 o -4 8 1 331.30 394.03 34.85 o -3 8 1 375.08 370.39 53.71 o -2 8 1 1652.33 1919.67 63.31 o -1 8 1 30.94 58.16 11.97 o 0 8 1 593.10 667.40 38.92 o 1 8 1 0.68 7.29 8.30 o 2 8 1 2755.13 3059.06 74.20 o 3 8 1 366.77 461.73 28.20 o 4 8 1 539.12 564.69 27.01 o 5 8 1 194.45 262.14 25.94 o 6 8 1 135.93 162.62 14.14 o 7 8 1 33.81 27.16 6.30 o 8 8 1 47.00 56.32 8.29 o 9 8 1 3.40 4.99 2.75 o 10 8 1 92.05 76.77 8.89 o -10 9 1 14.74 15.53 4.81 o -9 9 1 1.99 -1.53 2.84 o -8 9 1 0.26 0.68 2.81 o -7 9 1 638.53 738.46 64.28 o -6 9 1 41.80 35.13 8.64 o -5 9 1 100.83 118.91 14.43 o -4 9 1 290.48 225.67 28.65 o -3 9 1 123.67 175.19 19.68 o -2 9 1 7.63 15.15 5.82 o -1 9 1 189.40 209.24 20.23 o 0 9 1 32.34 41.21 9.04 o 1 9 1 91.21 104.68 14.82 o 2 9 1 218.53 214.73 20.24 o 3 9 1 12.68 18.52 7.54 o 4 9 1 409.96 519.93 54.22 o 5 9 1 252.37 268.60 23.73 o 6 9 1 140.76 119.35 14.07 o 7 9 1 23.38 11.75 5.70 o 8 9 1 59.96 41.17 7.73 o 9 9 1 71.86 55.58 7.65 o -8 10 1 168.44 120.70 14.21 o -7 10 1 120.77 86.44 10.82 o -6 10 1 192.73 187.93 15.86 o -5 10 1 598.94 599.14 73.25 o -4 10 1 23.62 33.06 7.96 o -3 10 1 98.99 88.95 12.45 o -2 10 1 1694.28 1653.23 126.61 o -1 10 1 411.60 468.01 28.92 o 0 10 1 172.62 247.76 20.69 o 1 10 1 549.23 591.63 32.74 o 2 10 1 105.33 93.93 13.14 o 3 10 1 65.80 102.50 21.64 o 4 10 1 40.62 39.95 10.72 o 5 10 1 153.30 158.75 28.98 o 6 10 1 118.96 106.51 11.42 o 7 10 1 179.62 149.43 12.12 o 8 10 1 0.16 3.72 5.03 o -6 11 1 28.31 18.59 5.90 o -5 11 1 8.45 5.90 4.59 o -4 11 1 31.94 12.03 8.53 o -3 11 1 21.95 9.70 6.12 o -2 11 1 0.77 3.38 3.40 o -1 11 1 322.24 252.57 23.07 o 0 11 1 436.35 407.69 47.78 o 1 11 1 72.37 68.17 9.58 o 2 11 1 10.33 12.46 4.41 o 3 11 1 20.12 4.13 4.51 o 4 11 1 12.99 11.24 4.41 o 5 11 1 86.78 65.86 7.42 o -2 12 1 0.06 1.75 5.69 o -1 12 1 181.77 135.35 14.87 o 0 12 1 110.01 72.17 10.50 o 1 12 1 230.47 120.48 16.84 o -14 0 2 65.08 63.32 7.34 o -12 0 2 2473.99 2647.46 69.90 o -10 0 2 2258.83 2078.98 57.23 o -8 0 2 2228.37 2007.54 54.83 o -6 0 2 1786.98 1818.25 95.35 o -4 0 2 2305.67 2243.73 71.67 o -2 0 2 4895.30 4474.53 90.41 o 2 0 2 12805.77 12857.91 254.18 o 4 0 2 7190.74 6269.09 287.77 o 6 0 2 1407.09 1257.85 53.13 o 8 0 2 5025.40 5065.84 94.29 o 10 0 2 115.13 79.61 10.49 o 12 0 2 7.24 11.63 4.24 o 14 0 2 458.24 482.72 20.56 o -14 1 2 0.38 3.23 2.04 o -13 1 2 12.04 17.77 3.45 o -12 1 2 219.00 207.83 10.93 o -11 1 2 24.85 10.83 20.45 o -10 1 2 0.09 5.19 2.74 o -9 1 2 3459.60 3392.50 100.16 o -8 1 2 34.59 32.35 4.56 o -7 1 2 294.66 235.45 13.11 o -6 1 2 444.44 495.93 22.70 o -5 1 2 1589.44 1267.38 45.72 o -4 1 2 337.54 321.09 14.25 o -3 1 2 2419.72 2599.26 59.66 o -2 1 2 592.46 581.38 16.20 o -1 1 2 165.37 169.24 5.95 o 0 1 2 5021.21 4488.45 77.91 o 1 1 2 1607.59 1533.76 26.66 o 2 1 2 2698.57 2955.77 52.56 o 3 1 2 1126.49 968.59 25.87 o 4 1 2 22.66 15.40 4.27 o 5 1 2 15.13 36.81 8.58 o 6 1 2 31.49 27.13 8.16 o 7 1 2 8112.03 7746.56 135.49 o 8 1 2 31.02 24.99 5.46 o 9 1 2 37.02 29.83 5.10 o 10 1 2 1.77 5.45 2.93 o 11 1 2 207.35 204.20 11.55 o 12 1 2 230.02 232.72 11.11 o 13 1 2 0.05 3.36 2.02 o 14 1 2 11.28 12.92 2.56 o -14 2 2 8.85 7.62 2.49 o -13 2 2 72.17 83.09 6.58 o -12 2 2 117.94 145.01 9.42 o -11 2 2 352.60 383.66 15.32 o -10 2 2 169.78 182.62 10.68 o -9 2 2 214.44 223.22 12.53 o -8 2 2 423.53 381.61 14.03 o -7 2 2 722.99 613.68 19.62 o -6 2 2 287.01 263.59 21.90 o -5 2 2 2311.57 2496.56 95.45 o -4 2 2 1246.69 963.44 37.53 o -3 2 2 451.28 465.72 22.53 o -2 2 2 1908.43 2084.01 46.02 o -1 2 2 223.29 210.54 9.25 o 0 2 2 92.12 117.69 6.78 o 1 2 2 14583.50 14602.14 206.19 o 2 2 2 13791.31 14200.09 227.94 o 3 2 2 2432.48 2682.39 68.58 o 4 2 2 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