#------------------------------------------------------------------------------ #$Date: 2016-04-02 21:34:15 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180790 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/21/2012130.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_2012130_Fobs loop_ _publ_author_name 'Nie, Yong' 'Hu, Chun-Hua' 'Li, Xue' 'Yong, Wei' 'Dou, Jian-Min' 'Sun, Jie' 'Jin, Ruo-Shui' 'Zheng, Pei-Ju' _publ_section_title ; Three monoalkoxy-substituted nido-platinaboranes: [(PPh~3~)~2~PtB~10~H~11~-8-(OCH~3~)], [(PPh~3~)~2~PtB~10~H~11~-8-{OCH(CH~3~)~2~}] and [(PPh~3~)~2~PtB~10~H~10~-9-{OCH(CH~3~)~2~}] ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 897 _journal_page_last 899 _journal_volume 57 _journal_year 2001 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 103.750 _cell_angle_gamma 90.000 _cell_length_a 11.1140 _cell_length_b 21.6340 _cell_length_c 18.9900 _exptl_crystal_F_000 1960.00 _reflns_d_resolution_high 0.8380 _cod_data_source_file gd1151IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' PRA2 P21/n(#14) [(PPh3)2PtB10H11(OPr-i)-8].CH2Cl2' _shelx_refln_list_code 4 _shelx_f_calc_maximum 409.86 _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' '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 8807.29 9406.27 393.90 o 4 0 0 1497.13 1976.83 111.10 o 6 0 0 2502.25 2942.19 149.29 o 8 0 0 15386.24 15828.76 393.90 o 10 0 0 14867.85 16154.67 347.06 o 12 0 0 702.55 1170.57 322.00 o 1 1 0 28251.96 26646.29 2714.17 o 2 1 0 32559.71 34519.28 2024.58 o 3 1 0 4296.76 2750.32 162.03 o 4 1 0 68150.53 64176.71 544.72 o 5 1 0 1773.20 2023.11 228.04 o 6 1 0 17488.24 16424.18 664.50 o 7 1 0 1248.27 1599.70 536.29 o 8 1 0 2771.32 3405.67 540.11 o 9 1 0 2959.22 2621.21 266.23 o 10 1 0 4344.61 4805.26 461.55 o 11 1 0 728.17 994.04 345.34 o 12 1 0 3597.21 3745.95 274.81 o 0 2 0 162560.47 116092.34 637.22 o 1 2 0 2613.38 3486.22 179.49 o 2 2 0 3808.18 3318.50 285.87 o 3 2 0 23463.32 23341.55 1849.46 o 4 2 0 1378.20 1471.17 110.43 o 5 2 0 17528.24 16869.20 338.34 o 6 2 0 5090.12 4772.94 282.60 o 7 2 0 1874.18 2073.19 168.58 o 8 2 0 7773.00 7057.92 215.93 o 9 2 0 33.29 432.93 368.80 o 10 2 0 4610.12 5217.36 244.30 o 11 2 0 2490.03 2321.12 253.72 o 12 2 0 598.89 896.59 487.09 o 1 3 0 24375.04 22428.83 1126.59 o 2 3 0 5065.99 4707.82 262.96 o 3 3 0 16610.56 14543.48 1609.41 o 4 3 0 3078.41 4221.12 222.59 o 5 3 0 1091.31 1078.17 284.78 o 6 3 0 5636.92 6518.20 510.65 o 7 3 0 12395.68 12459.26 746.87 o 8 3 0 1198.92 877.87 367.54 o 9 3 0 10328.33 9981.98 254.31 o 10 3 0 1234.27 1385.46 318.06 o 11 3 0 3486.61 3612.24 259.85 o 12 3 0 948.32 1039.98 373.71 o 0 4 0 83.87 282.60 346.98 o 1 4 0 9310.08 7675.57 277.69 o 2 4 0 31649.91 32308.47 825.98 o 3 4 0 40164.70 39504.38 3528.70 o 4 4 0 1871.16 1802.47 145.67 o 5 4 0 28258.77 28681.22 3019.14 o 6 4 0 1300.69 1025.39 277.69 o 7 4 0 6395.50 7622.83 455.00 o 8 4 0 812.61 1072.12 230.88 o 9 4 0 440.00 1245.11 358.98 o 10 4 0 5.92 73.77 205.68 o 11 4 0 4708.66 4602.67 266.89 o 12 4 0 50.81 287.49 459.53 o 1 5 0 80544.38 69739.53 2102.60 o 2 5 0 20505.38 23046.92 2051.31 o 3 5 0 5080.06 4234.66 219.32 o 4 5 0 12343.17 11164.25 1344.81 o 5 5 0 3782.43 4474.04 767.61 o 6 5 0 5427.54 7554.25 965.10 o 7 5 0 15430.78 16229.01 1804.17 o 8 5 0 424.24 240.45 412.25 o 9 5 0 6787.94 7058.25 384.08 o 10 5 0 89.07 52.38 252.60 o 11 5 0 4135.26 4314.00 477.37 o 12 5 0 344.24 759.77 507.23 o 0 6 0 13048.80 17755.86 539.02 o 1 6 0 44.59 0.00 33.30 o 2 6 0 61575.60 47296.05 1594.13 o 3 6 0 46971.53 46250.37 2815.10 o 4 6 0 155.23 38.84 112.25 o 5 6 0 12297.25 10196.87 1381.36 o 6 6 0 9245.89 8980.10 756.15 o 7 6 0 1845.54 2041.35 205.23 o 8 6 0 14375.56 15321.37 2134.78 o 9 6 0 325.16 134.81 502.46 o 10 6 0 3304.15 3575.03 517.19 o 11 6 0 1810.79 1988.64 260.00 o 12 6 0 143.39 80.66 368.25 o 1 7 0 5498.83 4189.04 156.20 o 2 7 0 55102.56 45844.09 1334.45 o 3 7 0 4422.25 4847.98 363.34 o 4 7 0 44536.09 40942.19 1031.11 o 5 7 0 483.58 981.07 154.26 o 6 7 0 16840.43 15995.75 2087.87 o 7 7 0 3571.11 3824.88 218.65 o 8 7 0 861.67 777.92 423.87 o 9 7 0 182.32 169.54 411.90 o 10 7 0 488.49 654.32 462.03 o 11 7 0 878.93 1262.66 314.62 o 12 7 0 2641.37 3046.32 1050.75 o 0 8 0 59550.51 47766.14 839.07 o 1 8 0 5768.11 5459.27 161.63 o 2 8 0 37468.26 31120.19 1248.25 o 3 8 0 19.90 97.75 233.58 o 4 8 0 3240.52 3179.33 307.70 o 5 8 0 468.63 132.48 272.78 o 6 8 0 15174.96 12509.27 1388.46 o 7 8 0 593.72 55.99 192.58 o 8 8 0 14745.11 14440.54 2423.39 o 9 8 0 77.83 22.03 263.48 o 10 8 0 3342.92 4303.89 271.55 o 11 8 0 54.02 433.25 499.34 o 12 8 0 577.23 256.98 567.42 o 1 9 0 3095.09 2508.57 182.22 o 2 9 0 3421.23 3024.24 155.22 o 3 9 0 4468.69 4098.03 374.26 o 4 9 0 28574.93 23679.85 2123.87 o 5 9 0 1515.46 1089.86 222.83 o 6 9 0 8046.04 7847.25 695.59 o 7 9 0 4734.66 3674.93 530.29 o 8 9 0 29.38 26.91 228.27 o 9 9 0 3531.72 3504.78 521.56 o 10 9 0 98.84 71.24 269.75 o 11 9 0 537.13 135.71 504.64 o 12 9 0 1511.12 1521.61 579.67 o 0 10 0 1079.37 1237.33 200.77 o 1 10 0 1341.35 1460.01 518.83 o 2 10 0 17614.75 15172.02 310.46 o 3 10 0 26845.95 25337.78 497.06 o 4 10 0 1976.43 2316.17 384.62 o 5 10 0 14637.07 14060.01 920.36 o 6 10 0 3197.39 3459.42 215.60 o 7 10 0 1299.79 1224.12 362.25 o 8 10 0 7165.37 8251.70 781.79 o 9 10 0 214.16 74.04 221.50 o 10 10 0 698.33 853.80 488.90 o 11 10 0 1271.36 1111.88 360.49 o 1 11 0 17099.41 15122.45 330.34 o 2 11 0 1890.62 1204.41 313.15 o 3 11 0 7421.31 6316.75 206.25 o 4 11 0 1147.17 1497.76 177.88 o 5 11 0 2418.74 2551.82 331.16 o 6 11 0 197.35 14.93 91.11 o 7 11 0 9590.28 8760.45 1110.76 o 8 11 0 152.90 76.56 317.22 o 9 11 0 10706.35 10966.57 1696.70 o 10 11 0 75.79 149.64 491.01 o 11 11 0 1821.45 2273.34 1127.68 o 0 12 0 1627.26 1268.98 230.23 o 1 12 0 7352.29 5769.65 219.86 o 2 12 0 1932.82 1918.28 414.08 o 3 12 0 25956.09 23514.67 1183.87 o 4 12 0 560.31 167.88 506.83 o 5 12 0 9277.17 8598.71 254.93 o 6 12 0 11.24 174.11 263.37 o 7 12 0 2358.02 2072.18 455.54 o 8 12 0 56.27 139.70 280.96 o 9 12 0 134.57 558.95 240.35 o 10 12 0 516.65 780.13 490.85 o 11 12 0 1487.71 1106.55 568.60 o 1 13 0 14816.51 13608.05 288.85 o 2 13 0 4797.31 4119.53 226.95 o 3 13 0 4002.85 3867.92 207.86 o 4 13 0 3871.06 4476.14 343.70 o 5 13 0 123.99 21.18 80.89 o 6 13 0 7303.23 7352.11 1045.30 o 7 13 0 5621.86 4455.35 264.32 o 8 13 0 641.03 159.59 273.33 o 9 13 0 3360.77 3249.55 296.24 o 10 13 0 617.23 206.44 673.77 o 11 13 0 605.11 609.76 554.38 o 0 14 0 19118.26 16543.63 464.82 o 1 14 0 2958.84 2549.13 197.15 o 2 14 0 11667.54 12281.87 427.72 o 3 14 0 3187.88 3845.42 299.51 o 4 14 0 318.97 214.17 317.52 o 5 14 0 284.72 0.00 118.24 o 6 14 0 1602.40 977.89 488.40 o 7 14 0 505.19 0.00 121.18 o 8 14 0 4382.85 4262.31 272.64 o 9 14 0 2.47 61.02 379.71 o 10 14 0 2815.01 2830.63 436.45 o 1 15 0 287.45 26.72 164.76 o 2 15 0 10884.51 9784.41 803.07 o 3 15 0 0.74 458.78 385.21 o 4 15 0 10449.77 10626.31 855.44 o 5 15 0 183.72 63.96 200.99 o 6 15 0 8621.05 8146.46 321.88 o 7 15 0 153.99 994.85 449.99 o 8 15 0 820.88 360.14 506.45 o 9 15 0 161.01 166.45 333.34 o 10 15 0 906.81 1128.12 526.94 o 0 16 0 21541.39 21616.26 661.22 o 1 16 0 656.97 432.34 364.44 o 2 16 0 6323.50 5731.62 237.69 o 3 16 0 324.75 212.08 354.62 o 4 16 0 23.93 281.09 425.50 o 5 16 0 2676.98 3321.42 831.98 o 6 16 0 3297.44 3402.04 260.07 o 7 16 0 39.43 281.66 269.42 o 8 16 0 3511.62 3881.92 1329.54 o 9 16 0 64.01 0.00 167.18 o 10 16 0 2358.38 2816.05 307.63 o 1 17 0 2992.58 3110.88 232.95 o 2 17 0 3573.33 3403.46 309.33 o 3 17 0 366.36 326.81 358.56 o 4 17 0 2252.57 2316.30 239.60 o 5 17 0 701.19 297.27 668.86 o 6 17 0 2257.10 1070.57 500.20 o 7 17 0 1376.44 1473.23 296.47 o 8 17 0 536.56 286.46 519.56 o 9 17 0 707.30 1396.50 534.62 o 0 18 0 5032.81 5606.20 342.61 o 1 18 0 761.07 59.39 177.14 o 2 18 0 1957.15 1988.91 308.79 o 3 18 0 3041.37 3201.21 510.65 o 4 18 0 38.25 66.35 312.06 o 5 18 0 5209.62 7442.54 592.48 o 6 18 0 393.86 137.16 412.44 o 7 18 0 771.49 789.45 506.47 o 8 18 0 522.27 96.80 322.97 o 9 18 0 70.67 0.00 97.37 o 1 19 0 4021.52 5078.34 241.48 o 2 19 0 40.75 13.41 137.33 o 3 19 0 1707.68 1533.61 236.14 o 4 19 0 225.17 900.27 293.36 o 5 19 0 725.52 523.69 477.99 o 6 19 0 20.12 0.00 65.00 o 7 19 0 1871.21 2811.70 522.10 o 8 19 0 10.05 401.40 496.32 o 0 20 0 797.31 1138.04 601.21 o 1 20 0 319.58 133.72 417.34 o 2 20 0 1384.30 1671.22 351.34 o 3 20 0 1855.44 2377.74 243.87 o 4 20 0 123.45 0.00 65.76 o 5 20 0 4461.91 5233.11 555.93 o 6 20 0 337.66 235.24 410.26 o 7 20 0 453.74 866.01 363.34 o 8 20 0 486.59 834.87 753.97 o 1 21 0 2445.80 2727.75 240.18 o 2 21 0 739.34 1097.96 450.67 o 3 21 0 573.90 495.55 444.46 o 4 21 0 2178.39 2950.42 958.55 o 5 21 0 172.29 130.65 395.53 o 6 21 0 1216.88 1365.68 740.87 o 7 21 0 553.12 70.74 196.77 o 0 22 0 3711.63 4342.67 369.89 o 1 22 0 36.78 999.03 447.77 o 2 22 0 2595.28 3953.09 259.79 o 3 22 0 88.87 153.47 480.09 o 4 22 0 64.24 445.18 456.26 o 5 22 0 820.75 1434.26 317.33 o 6 22 0 1064.18 1113.01 381.66 o 1 23 0 0.90 307.86 449.11 o 2 23 0 752.03 696.53 483.31 o 3 23 0 2.13 103.15 259.69 o 4 23 0 2323.63 3596.90 281.63 o 5 23 0 0.71 353.05 515.31 o 0 24 0 764.00 1428.28 356.80 o 1 24 0 300.48 813.84 491.55 o 2 24 0 1176.16 1381.06 1196.96 o 3 24 0 271.65 597.06 495.13 o 4 24 0 116.20 0.00 91.80 o 1 25 0 943.53 1773.60 267.56 o 2 25 0 133.72 239.69 362.80 o 3 25 0 224.54 82.58 354.62 o -13 0 1 2588.88 2343.73 472.46 o -11 0 1 12668.14 14289.36 527.01 o -9 0 1 4657.55 5593.10 390.62 o -7 0 1 8454.02 10895.97 366.62 o -5 0 1 59817.29 68043.59 1118.40 o -3 0 1 114526.23 124161.21 1166.41 o -1 0 1 44516.24 69555.89 429.90 o 1 0 1 12206.28 9915.05 240.05 o 3 0 1 6888.16 8160.52 242.23 o 5 0 1 55407.25 60026.02 837.98 o 7 0 1 33551.83 41388.53 895.81 o 9 0 1 1810.44 1904.01 285.87 o 11 0 1 2219.42 2481.22 364.44 o -12 1 1 953.90 769.24 759.42 o -11 1 1 1361.28 1203.51 761.60 o -10 1 1 1028.48 943.82 717.96 o -9 1 1 8887.29 8385.29 422.27 o -8 1 1 5.57 0.00 141.85 o -7 1 1 28447.04 28032.07 831.44 o -6 1 1 1460.71 1749.07 255.32 o -5 1 1 9674.82 8668.98 270.60 o -4 1 1 8111.04 7135.95 261.87 o -3 1 1 253.67 360.07 459.36 o -2 1 1 9394.25 8708.26 274.96 o -1 1 1 61994.34 69549.34 456.09 o 0 1 1 68.44 0.00 5.46 o 1 1 1 149121.91 163009.59 690.68 o 2 1 1 20425.16 29059.91 445.18 o 3 1 1 16169.22 19064.12 451.73 o 4 1 1 4957.36 4740.93 163.67 o 5 1 1 164.35 1754.53 157.12 o 6 1 1 2621.09 3444.68 190.95 o 7 1 1 3367.59 4759.48 244.41 o 8 1 1 1098.12 576.11 471.37 o 9 1 1 8704.82 8888.30 328.43 o 10 1 1 3.01 0.00 539.02 o 11 1 1 7384.61 7739.34 401.53 o 12 1 1 398.97 0.00 163.67 o -12 2 1 8.15 408.08 768.15 o -11 2 1 5286.85 5760.04 455.00 o -10 2 1 2870.02 2702.71 392.80 o -9 2 1 2391.56 2369.92 354.62 o -8 2 1 9548.69 8777.00 382.98 o -7 2 1 7333.52 7489.48 330.61 o -6 2 1 14265.59 14420.30 448.45 o -5 2 1 10544.54 9797.20 288.06 o -4 2 1 1575.88 1973.84 233.50 o -3 2 1 18856.20 16181.37 487.73 o -2 2 1 1289.48 1430.46 175.67 o -1 2 1 20454.21 21084.88 341.52 o 0 2 1 42707.11 44134.88 373.16 o 1 2 1 2943.24 4503.07 149.48 o 2 2 1 2780.38 3318.11 149.48 o 3 2 1 36570.96 43208.52 630.67 o 4 2 1 9253.42 9969.60 291.33 o 5 2 1 14166.39 14157.34 403.72 o 6 2 1 1006.69 978.74 184.40 o 7 2 1 12240.93 12409.36 397.17 o 8 2 1 5400.91 5676.03 279.33 o 9 2 1 81.68 0.00 156.03 o 10 2 1 4841.39 5204.66 328.43 o 11 2 1 1316.53 1834.18 318.61 o 12 2 1 1334.30 1303.89 337.16 o -12 3 1 5212.97 4667.83 458.27 o -11 3 1 162.65 0.00 132.03 o -10 3 1 5488.95 5695.67 412.44 o -9 3 1 463.41 1042.02 345.89 o -8 3 1 349.96 637.22 603.39 o -7 3 1 6037.86 6048.10 313.15 o -6 3 1 14652.43 14049.31 412.44 o -5 3 1 1502.74 1301.71 224.77 o -4 3 1 23312.28 17491.81 533.56 o -3 3 1 4698.00 4053.53 235.68 o -2 3 1 44077.84 39671.09 661.22 o -1 3 1 318.45 144.03 266.23 o 0 3 1 9804.15 7167.60 222.59 o 1 3 1 1375.42 2115.69 122.21 o 2 3 1 49391.73 50224.45 607.76 o 3 3 1 1985.50 2049.13 162.58 o 4 3 1 34335.92 38463.22 669.95 o 5 3 1 2354.11 3363.94 189.86 o 6 3 1 20544.78 23802.87 681.95 o 7 3 1 24.86 820.53 444.09 o 8 3 1 3423.12 4067.71 274.96 o 9 3 1 574.63 455.00 517.19 o 10 3 1 370.77 314.24 286.97 o 11 3 1 2216.21 2887.11 337.16 o 12 3 1 1802.35 27.28 692.86 o -12 4 1 20.71 102.57 782.34 o -11 4 1 70.60 774.70 700.50 o -10 4 1 3438.13 2917.67 380.80 o -9 4 1 105.52 50.19 676.50 o -8 4 1 16195.86 15131.71 485.55 o -7 4 1 1288.72 1034.39 544.47 o -6 4 1 24747.39 20992.14 639.40 o -5 4 1 1456.14 1429.37 225.86 o -4 4 1 671.50 426.63 209.50 o -3 4 1 73.19 0.00 33.82 o -2 4 1 25662.10 23497.36 591.39 o -1 4 1 6160.44 4555.44 181.13 o 0 4 1 29429.38 23250.77 443.00 o 1 4 1 1582.69 1872.37 151.67 o 2 4 1 15630.97 15803.84 459.36 o 3 4 1 14.65 212.77 320.79 o 4 4 1 3929.47 3756.74 188.76 o 5 4 1 6205.77 8373.29 244.41 o 6 4 1 1680.32 2396.11 229.14 o 7 4 1 253.57 746.33 463.73 o 8 4 1 11075.69 11808.15 391.71 o 9 4 1 198.87 196.40 535.74 o 10 4 1 6512.42 7174.14 361.16 o 11 4 1 77.28 368.80 621.94 o 12 4 1 2373.89 2588.15 370.98 o -12 5 1 5667.95 5055.18 446.27 o -11 5 1 167.32 500.83 680.86 o -10 5 1 6432.38 5619.29 414.63 o -9 5 1 5128.20 4639.46 372.07 o -8 5 1 254.21 197.49 308.79 o -7 5 1 6520.32 6302.33 324.06 o -6 5 1 11084.81 9811.39 330.61 o -5 5 1 3345.59 2989.68 244.41 o -4 5 1 42455.04 33665.55 801.98 o -3 5 1 906.16 628.49 418.99 o -2 5 1 56136.36 44768.82 768.15 o -1 5 1 15929.72 12665.77 367.71 o 0 5 1 1997.13 1563.58 180.04 o 1 5 1 11244.34 9630.26 284.78 o 2 5 1 5897.25 4701.65 184.40 o 3 5 1 14761.55 16737.84 489.91 o 4 5 1 23761.07 26700.90 650.31 o 5 5 1 22.31 61.10 363.34 o 6 5 1 27029.04 31487.66 821.62 o 7 5 1 8618.82 10179.10 331.70 o 8 5 1 5179.99 6520.56 334.98 o 9 5 1 2683.21 3413.04 332.79 o 10 5 1 626.93 392.80 577.20 o 11 5 1 138.02 973.28 661.22 o 12 5 1 1303.14 1471.93 748.51 o -12 6 1 147.71 0.00 105.84 o -11 6 1 2467.08 127.66 787.79 o -10 6 1 1842.02 1896.37 364.44 o -9 6 1 440.41 650.31 689.59 o -8 6 1 2520.94 1000.56 700.50 o -7 6 1 16.40 207.31 577.20 o -6 6 1 13851.86 11798.33 360.07 o -5 6 1 15975.12 13560.49 429.90 o -4 6 1 47.66 98.20 420.08 o -3 6 1 69530.49 64455.98 985.29 o -2 6 1 13435.69 8155.06 260.78 o -1 6 1 12162.36 8211.80 235.68 o 0 6 1 34142.64 29964.45 632.85 o 1 6 1 1172.50 521.56 381.89 o 2 6 1 1851.32 1655.24 174.58 o 3 6 1 9127.16 10482.43 283.69 o 4 6 1 3869.61 4219.38 220.41 o 5 6 1 29384.60 35015.27 799.79 o 6 6 1 106.21 0.00 31.64 o 7 6 1 9434.06 11006.17 357.89 o 8 6 1 3745.24 4899.15 331.70 o 9 6 1 513.09 676.50 317.52 o 10 6 1 2807.76 3503.60 361.16 o 11 6 1 515.55 645.95 675.41 o 12 6 1 1231.93 2022.94 374.26 o -12 7 1 336.11 0.00 306.61 o -11 7 1 1087.60 1560.31 374.26 o -10 7 1 573.03 960.19 659.04 o -9 7 1 9365.72 7045.39 411.35 o -8 7 1 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