#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:17:49 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180845 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/76/2017672.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_2017672_Fobs loop_ _publ_author_name 'Freire, Eleonora' 'Vega, Daniel R.' 'Baggio, Ricardo' _publ_section_title ; Zoledronate complexes. III. Two zoledronate complexes with alkaline earth metals: [Mg(C~5~H~9~N~2~O~7~P~2~)~2~(H~2~O)~2~] and [Ca(C~5~H~8~N~2~O~7~P~2~)(H~2~O)]~n~ ; _journal_coeditor_code GD3341 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m166 _journal_page_last m170 _journal_volume 66 _journal_year 2010 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000 _cell_angle_beta 94.007 _cell_angle_gamma 90.000 _cell_length_a 13.7027 _cell_length_b 7.0429 _cell_length_c 11.0040 _exptl_crystal_F_000 672.00 _reflns_d_resolution_high 0.7345 _cod_data_source_file gd3341IIsup3.hkl _cod_data_source_block II #BEGIN Tags that were not found in dictionaries: _shelx_title ' ZoleCa_01 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 144.97 _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+1/2, -z+1/2' '-x, -y, -z' 'x, -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 3 0 0 419.34 367.72 12.86 o 4 0 0 2889.42 3033.13 21.01 o 5 0 0 2362.63 2443.85 33.02 o 6 0 0 20276.50 21212.81 144.73 o 7 0 0 3681.37 4143.59 17.26 o 8 0 0 448.37 429.72 7.37 o 9 0 0 1382.08 1384.51 31.41 o 10 0 0 3244.23 3327.29 45.24 o 11 0 0 99.92 111.07 22.94 o 12 0 0 10.64 18.01 23.16 o 13 0 0 532.34 506.88 30.45 o 14 0 0 2734.36 2859.86 52.96 o 15 0 0 604.73 592.43 35.38 o 16 0 0 21.37 68.61 30.88 o 17 0 0 26.22 45.03 32.59 o 2 1 0 18.73 24.91 6.22 o 3 1 0 98.25 133.51 8.59 o 4 1 0 1467.10 1694.75 15.63 o 5 1 0 692.60 951.83 14.15 o 6 1 0 3526.52 3631.10 25.03 o 7 1 0 12512.53 13388.21 163.71 o 8 1 0 3481.11 3407.18 20.88 o 9 1 0 3107.67 3368.05 40.18 o 10 1 0 130.21 134.42 11.03 o 11 1 0 407.00 404.45 12.79 o 12 1 0 270.14 299.75 18.19 o 13 1 0 2502.66 2498.14 34.30 o 14 1 0 1918.46 1869.75 32.63 o 15 1 0 1358.15 1343.33 31.37 o 16 1 0 102.44 125.43 22.57 o 17 1 0 32.94 59.96 24.55 o 0 2 0 5288.10 4821.97 35.38 o 1 2 0 7038.59 6821.39 44.60 o 2 2 0 14009.42 13535.06 79.76 o 3 2 0 14.98 47.47 6.99 o 4 2 0 1119.31 1077.23 29.37 o 5 2 0 897.28 867.76 11.16 o 6 2 0 2.83 2.80 9.40 o 7 2 0 1387.95 1409.31 21.37 o 8 2 0 5487.33 5698.38 74.51 o 9 2 0 163.11 175.68 11.72 o 10 2 0 718.54 752.43 15.59 o 11 2 0 42.09 35.56 12.46 o 12 2 0 1573.13 1506.49 27.43 o 13 2 0 99.88 108.03 22.41 o 14 2 0 281.79 291.20 21.96 o 15 2 0 396.82 411.85 32.38 o 16 2 0 753.00 781.32 29.70 o 17 2 0 89.97 68.61 35.81 o 1 3 0 474.92 472.84 28.73 o 2 3 0 9.89 10.67 6.73 o 3 3 0 193.42 184.21 9.06 o 4 3 0 1032.62 1127.61 25.52 o 5 3 0 3878.83 4181.30 36.24 o 6 3 0 5964.13 6293.27 48.78 o 7 3 0 5248.94 5076.08 46.96 o 8 3 0 6189.23 6461.25 41.25 o 9 3 0 143.08 155.38 12.48 o 10 3 0 648.78 636.24 19.88 o 11 3 0 13.24 12.08 13.42 o 12 3 0 363.37 385.99 17.30 o 13 3 0 1688.91 1726.46 31.30 o 14 3 0 795.80 832.46 35.81 o 15 3 0 760.75 758.58 34.84 o 16 3 0 307.91 328.59 27.66 o 0 4 0 1681.65 1390.48 34.52 o 1 4 0 7483.87 7089.80 59.93 o 2 4 0 163.08 138.70 13.07 o 3 4 0 138.13 125.29 13.81 o 4 4 0 228.18 204.75 20.26 o 5 4 0 1068.60 982.45 26.37 o 6 4 0 3932.47 3999.26 45.88 o 7 4 0 2450.79 2343.77 38.38 o 8 4 0 9.39 8.81 10.34 o 9 4 0 111.17 90.99 13.41 o 10 4 0 86.33 89.92 14.54 o 11 4 0 23.47 32.25 15.03 o 12 4 0 236.60 231.64 17.91 o 13 4 0 216.30 219.13 33.45 o 14 4 0 1295.16 1302.78 47.81 o 15 4 0 373.30 414.46 39.67 o 1 5 0 610.03 523.17 38.38 o 2 5 0 2345.48 2278.94 30.66 o 3 5 0 2641.09 2463.91 29.48 o 4 5 0 366.37 403.27 41.60 o 5 5 0 2182.56 2055.69 155.13 o 6 5 0 2067.34 2038.66 37.52 o 7 5 0 148.42 133.40 15.37 o 8 5 0 4623.36 4596.19 56.39 o 9 5 0 3458.36 3395.36 40.47 o 10 5 0 0.01 -3.58 22.89 o 11 5 0 501.09 527.40 27.10 o 12 5 0 597.82 582.50 29.15 o 13 5 0 501.74 594.79 40.10 o 14 5 0 1351.12 1405.27 51.67 o 0 6 0 1356.60 1147.55 50.82 o 1 6 0 3610.16 2899.40 30.83 o 2 6 0 5046.18 4556.12 185.47 o 3 6 0 344.48 354.02 21.55 o 4 6 0 2002.99 1805.73 89.41 o 5 6 0 1230.47 1195.91 59.39 o 6 6 0 47.06 45.00 15.55 o 7 6 0 740.27 696.36 27.73 o 8 6 0 414.00 412.95 22.08 o 9 6 0 14.06 19.70 22.46 o 10 6 0 8.93 22.93 25.02 o 11 6 0 44.85 23.51 25.57 o 12 6 0 173.33 199.85 30.10 o 13 6 0 487.34 663.54 183.22 o 1 7 0 435.58 444.05 57.25 o 2 7 0 44.68 28.95 53.39 o 3 7 0 46.08 58.11 61.75 o 4 7 0 1.28 -10.15 27.97 o 5 7 0 64.76 77.86 21.40 o 6 7 0 450.82 473.75 27.16 o 7 7 0 1121.14 1220.48 54.35 o 8 7 0 139.75 129.46 41.50 o 9 7 0 341.47 326.45 45.65 o 10 7 0 73.29 75.17 25.99 o 11 7 0 40.23 47.99 28.30 o 12 7 0 1964.01 2269.05 275.20 o 0 8 0 824.77 924.77 47.39 o 1 8 0 816.11 844.58 34.09 o 2 8 0 293.89 312.95 27.24 o 3 8 0 120.77 127.80 27.37 o 4 8 0 26.69 20.40 24.91 o 5 8 0 492.82 466.09 29.02 o 6 8 0 280.78 279.65 38.37 o 7 8 0 0.28 29.05 43.43 o 8 8 0 2.52 20.15 99.49 o 9 8 0 69.59 109.57 112.78 o 1 9 0 8.41 -4.72 46.53 o 2 9 0 12.17 256.87 52.96 o 3 9 0 200.39 576.85 234.25 o 4 9 0 11.08 333.11 200.91 o 5 9 0 990.23 1125.03 121.36 o -17 1 1 21.70 9.91 23.27 o -16 1 1 504.25 511.59 26.68 o -15 1 1 292.13 312.83 22.74 o -14 1 1 1613.34 1522.11 56.61 o -13 1 1 617.80 562.81 22.05 o -12 1 1 318.82 335.43 18.23 o -11 1 1 0.32 5.86 11.04 o -10 1 1 2591.12 2730.87 29.67 o -9 1 1 2237.11 2440.23 26.50 o -8 1 1 2744.20 2826.46 46.31 o -7 1 1 7.07 11.64 10.13 o -6 1 1 563.87 499.77 12.86 o -5 1 1 3131.92 3462.25 39.56 o -4 1 1 5054.95 5312.87 59.96 o -3 1 1 89.52 119.27 5.63 o -2 1 1 3391.37 3549.05 50.51 o -1 1 1 380.06 392.81 9.22 o 1 1 1 472.13 545.47 15.01 o 2 1 1 9476.61 9373.14 55.54 o 3 1 1 1770.23 1933.00 31.63 o 4 1 1 4207.08 4249.51 45.49 o 5 1 1 693.66 827.32 13.46 o 6 1 1 699.19 714.67 18.91 o 7 1 1 3725.65 4046.37 26.63 o 8 1 1 459.96 534.73 12.98 o 9 1 1 2879.76 2991.32 46.35 o 10 1 1 1675.07 1761.88 18.30 o 11 1 1 85.77 78.07 11.73 o 12 1 1 462.18 522.27 20.99 o 13 1 1 213.62 218.69 19.38 o 14 1 1 16.08 34.63 18.69 o 15 1 1 80.48 106.65 21.49 o 16 1 1 486.60 530.91 27.34 o 17 1 1 8.98 10.77 24.54 o -17 2 1 50.77 39.02 36.02 o -16 2 1 0.15 0.45 22.21 o -15 2 1 9.85 30.97 20.90 o -14 2 1 95.58 92.01 20.01 o -13 2 1 58.84 54.01 17.60 o -12 2 1 396.30 391.18 19.71 o -11 2 1 1.76 5.35 14.99 o -10 2 1 2371.93 2367.89 28.69 o -9 2 1 56.84 85.62 13.06 o -8 2 1 1.05 6.29 11.32 o -7 2 1 497.38 494.58 9.06 o -6 2 1 6.24 7.79 6.22 o -5 2 1 177.36 162.49 7.57 o -4 2 1 4556.22 5032.73 70.54 o -3 2 1 1791.97 2015.91 61.00 o -2 2 1 6893.90 6780.88 20.98 o -1 2 1 9963.69 9475.39 76.55 o 0 2 1 9269.20 6671.07 563.48 o 1 2 1 38.66 46.74 14.58 o 2 2 1 328.07 227.62 41.60 o 3 2 1 1530.39 1495.16 9.54 o 4 2 1 773.75 875.76 17.53 o 5 2 1 10.72 36.41 7.14 o 6 2 1 335.19 322.09 9.02 o 7 2 1 59.19 46.48 8.94 o 8 2 1 287.64 286.75 11.22 o 9 2 1 183.05 233.72 12.25 o 10 2 1 641.64 598.81 17.56 o 11 2 1 96.35 115.15 12.69 o 12 2 1 77.20 84.32 16.78 o 13 2 1 322.42 324.11 20.12 o 14 2 1 0.42 11.43 19.38 o 15 2 1 2.80 -1.52 20.88 o 16 2 1 35.68 29.61 23.73 o 17 2 1 92.65 121.36 37.09 o -17 3 1 18.94 11.36 36.02 o -16 3 1 202.49 232.71 44.49 o -15 3 1 375.09 403.83 25.47 o -14 3 1 62.50 72.84 20.99 o -13 3 1 297.33 278.84 21.35 o -12 3 1 349.53 356.52 17.38 o -11 3 1 582.20 592.08 20.86 o -10 3 1 512.03 517.77 18.93 o -9 3 1 538.58 581.12 21.98 o -8 3 1 1958.58 2050.41 15.56 o -7 3 1 0.18 -1.31 8.23 o -6 3 1 3704.00 3934.09 36.13 o -5 3 1 4652.18 4888.33 36.56 o -4 3 1 380.91 387.82 11.60 o -3 3 1 138.41 147.92 10.23 o -2 3 1 3749.90 3687.90 44.77 o -1 3 1 6144.82 6496.12 32.16 o 0 3 1 4415.07 3840.61 186.33 o 1 3 1 100.09 140.44 18.87 o 2 3 1 302.14 318.78 59.29 o 3 3 1 2.61 4.10 7.17 o 4 3 1 611.32 570.34 14.40 o 5 3 1 259.55 256.44 9.19 o 6 3 1 823.84 834.05 20.69 o 7 3 1 999.78 1075.57 12.35 o 8 3 1 958.86 956.74 15.92 o 9 3 1 273.52 307.13 15.99 o 10 3 1 128.90 125.30 13.37 o 11 3 1 1.24 4.35 13.43 o 12 3 1 110.87 115.65 15.76 o 13 3 1 38.44 45.66 18.59 o 14 3 1 156.01 145.98 21.67 o 15 3 1 1.33 7.95 22.54 o 16 3 1 0.42 -15.01 37.09 o -15 4 1 23.16 34.95 34.74 o -14 4 1 32.54 25.54 21.60 o -13 4 1 72.49 49.29 19.82 o -12 4 1 390.16 361.72 18.97 o -11 4 1 1257.85 1245.13 75.80 o -10 4 1 1.80 6.66 15.32 o -9 4 1 96.88 85.15 16.07 o -8 4 1 1620.40 1586.72 54.35 o -7 4 1 1429.94 1510.73 28.62 o -6 4 1 243.10 246.91 14.69 o -5 4 1 500.51 475.78 14.02 o -4 4 1 10.59 13.18 9.56 o -3 4 1 388.52 332.39 13.62 o -2 4 1 3.27 0.95 9.08 o -1 4 1 413.54 361.05 12.52 o 0 4 1 12.38 11.41 8.01 o 1 4 1 22.69 26.70 16.26 o 2 4 1 4606.55 3708.92 547.83 o 3 4 1 2196.71 1713.91 124.90 o 4 4 1 6.96 12.31 6.29 o 5 4 1 55.91 49.58 13.80 o 6 4 1 643.76 653.92 28.52 o 7 4 1 1347.67 1300.64 25.93 o 8 4 1 388.97 368.35 14.18 o 9 4 1 1859.47 1661.89 25.14 o 10 4 1 71.22 72.20 14.02 o 11 4 1 189.69 184.16 20.51 o 12 4 1 1811.77 1909.51 35.87 o 13 4 1 257.07 269.09 34.52 o 14 4 1 511.91 544.18 39.88 o 15 4 1 21.57 31.30 35.38 o -14 5 1 97.29 83.19 36.02 o -13 5 1 182.20 192.12 33.88 o -12 5 1 183.69 182.54 26.23 o -11 5 1 825.62 857.02 36.45 o -10 5 1 87.79 126.08 26.37 o -9 5 1 564.96 590.71 29.59 o -8 5 1 518.05 570.56 27.45 o -7 5 1 291.09 310.52 16.83 o -6 5 1 85.79 98.25 13.53 o -5 5 1 1437.58 1393.34 21.03 o -4 5 1 1028.11 940.28 23.69 o -3 5 1 53.34 32.91 11.96 o -2 5 1 2294.65 2062.31 32.86 o -1 5 1 268.59 246.22 11.90 o 0 5 1 307.22 252.30 10.30 o 1 5 1 68.51 73.85 14.14 o 2 5 1 2076.94 1848.62 29.79 o 3 5 1 337.87 339.28 17.66 o 4 5 1 492.95 445.21 15.90 o 5 5 1 12.72 21.10 14.38 o 6 5 1 811.25 816.69 23.70 o 7 5 1 36.57 33.59 17.93 o 8 5 1 1.81 5.03 18.93 o 9 5 1 84.18 73.57 21.19 o 10 5 1 358.82 371.08 26.02 o 11 5 1 4.67 -4.01 23.92 o 12 5 1 4.08 0.71 26.06 o 13 5 1 27.82 57.03 33.23 o 14 5 1 41.78 49.10 37.31 o -13 6 1 1319.68 1498.88 54.78 o -12 6 1 181.62 245.49 30.88 o -11 6 1 260.52 262.49 27.50 o -10 6 1 29.32 41.60 27.02 o -9 6 1 890.01 802.10 59.50 o -8 6 1 40.96 31.86 21.27 o -7 6 1 26.40 12.44 16.36 o -6 6 1 372.17 372.57 26.16 o -5 6 1 1049.50 1080.95 20.61 o -4 6 1 0.61 8.07 12.85 o -3 6 1 78.08 73.66 13.39 o -2 6 1 325.32 263.33 24.10 o -1 6 1 10.76 2.27 20.31 o 0 6 1 1018.67 910.67 23.37 o 1 6 1 4432.62 3912.22 103.78 o 2 6 1 1487.90 1329.98 47.92 o 3 6 1 735.11 669.41 18.54 o 4 6 1 1008.71 990.59 21.21 o 5 6 1 500.45 481.91 19.51 o 6 6 1 339.56 324.31 19.78 o 7 6 1 569.30 577.79 23.00 o 8 6 1 126.57 98.74 20.84 o 9 6 1 22.56 30.78 22.08 o 10 6 1 990.98 1029.16 57.68 o 11 6 1 262.98 299.86 43.74 o 12 6 1 24.02 34.93 29.99 o 13 6 1 12.44 28.75 31.53 o -12 7 1 1335.54 2031.79 84.05 o -11 7 1 52.97 90.82 48.36 o -10 7 1 0.64 -5.27 45.75 o -9 7 1 29.83 22.94 71.40 o -8 7 1 220.65 207.34 81.26 o -7 7 1 706.43 723.01 83.41 o -6 7 1 2034.01 2187.87 175.93 o -5 7 1 731.99 810.71 81.16 o -4 7 1 134.94 123.52 28.90 o -3 7 1 644.05 603.93 32.65 o -2 7 1 0.82 -5.46 27.47 o -1 7 1 24.01 21.76 26.29 o 0 7 1 0.07 19.73 28.52 o 1 7 1 140.66 116.84 26.56 o 2 7 1 0.03 6.36 23.79 o 3 7 1 69.64 71.02 29.80 o 4 7 1 178.14 181.17 39.99 o 5 7 1 32.52 28.72 26.60 o 6 7 1 285.76 233.09 25.97 o 7 7 1 270.13 277.14 23.75 o 8 7 1 629.50 572.36 66.49 o 9 7 1 532.14 519.48 32.00 o 10 7 1 163.56 147.75 27.48 o 11 7 1 210.07 217.16 31.45 o 12 7 1 24.32 98.57 51.43 o -9 8 1 56.14 48.46 106.78 o -8 8 1 162.23 189.76 100.56 o -7 8 1 406.96 412.06 46.03 o -6 8 1 63.89 97.99 99.49 o -5 8 1 0.49 -1.79 38.71 o -4 8 1 75.44 56.65 36.66 o -3 8 1 853.00 839.07 42.21 o -2 8 1 37.58 61.43 34.33 o -1 8 1 890.84 895.34 92.95 o 0 8 1 345.81 377.37 40.95 o 1 8 1 0.59 -18.01 34.52 o 2 8 1 642.07 668.07 36.16 o 3 8 1 954.52 1044.67 82.44 o 4 8 1 85.75 94.03 33.71 o 5 8 1 99.95 107.76 35.59 o 6 8 1 45.17 55.80 34.38 o 7 8 1 81.85 73.92 41.96 o -4 9 1 990.78 1506.62 268.13 o -3 9 1 1200.94 1435.16 115.57 o -2 9 1 600.56 665.76 55.96 o -1 9 1 0.16 4.29 47.39 o 1 9 1 13.76 6.65 47.60 o 2 9 1 10.31 -26.37 49.32 o 3 9 1 120.82 95.63 53.17 o 4 9 1 196.00 196.83 52.32 o -17 0 2 1189.25 1205.65 49.10 o -16 0 2 764.33 760.96 40.31 o -15 0 2 246.18 276.60 31.30 o -14 0 2 168.62 180.75 27.87 o -13 0 2 2399.32 2453.12 48.46 o -12 0 2 3864.09 3957.45 55.32 o -11 0 2 7105.55 6728.12 66.47 o -10 0 2 87.10 117.71 19.30 o -9 0 2 147.35 173.03 18.44 o -8 0 2 1555.20 1606.82 29.80 o -7 0 2 200.38 243.79 16.08 o -6 0 2 3466.56 3802.22 37.31 o -5 0 2 3396.41 3685.15 34.31 o -4 0 2 5986.04 6152.42 40.74 o -3 0 2 3878.30 4450.18 32.59 o -2 0 2 5750.69 6020.12 33.23 o 0 0 2 6.66 9.01 7.72 o 1 0 2 15205.94 16593.98 52.10 o 2 0 2 20908.98 20973.19 215.49 o 3 0 2 7511.03 8217.47 29.70 o 4 0 2 14096.48 15198.15 127.31 o 5 0 2 7804.79 7995.33 25.97 o 6 0 2 3849.30 4191.48 18.80 o 7 0 2 25.07 29.54 8.48 o 8 0 2 1650.29 1560.51 29.37 o 9 0 2 837.34 991.67 28.73 o 10 0 2 1728.01 1743.84 36.24 o 11 0 2 593.26 678.19 28.95 o 12 0 2 34.45 51.03 24.44 o 13 0 2 98.18 106.99 26.80 o 14 0 2 122.36 145.37 28.95 o 15 0 2 755.13 763.53 39.45 o 16 0 2 2307.51 2311.18 57.89 o 17 0 2 786.28 709.07 44.81 o -17 1 2 113.34 121.74 27.45 o -16 1 2 167.10 158.26 23.88 o -15 1 2 310.36 305.75 23.03 o -14 1 2 5.64 15.30 17.81 o -13 1 2 1405.81 1354.58 27.87 o -12 1 2 1282.55 1321.94 30.02 o -11 1 2 52.56 77.92 14.47 o -10 1 2 2802.08 2874.27 76.76 o -9 1 2 2575.95 2429.50 39.45 o -8 1 2 2873.26 3100.88 61.11 o -7 1 2 233.22 249.08 7.07 o -6 1 2 1521.36 1531.66 26.60 o -5 1 2 9514.03 10311.56 38.04 o -4 1 2 9946.97 10212.12 38.00 o -3 1 2 15942.48 16979.95 99.40 o -2 1 2 1636.66 1672.09 21.57 o -1 1 2 261.72 259.17 8.31 o 0 1 2 5917.17 5628.41 30.42 o 1 1 2 1884.03 1983.40 33.67 o 2 1 2 2322.96 2147.83 378.33 o 3 1 2 1630.44 1659.67 21.15 o 4 1 2 214.15 241.78 9.57 o 5 1 2 2.18 -0.49 6.73 o 6 1 2 1236.29 1395.89 25.63 o 7 1 2 4676.57 4815.40 20.82 o 8 1 2 867.79 868.67 16.65 o 9 1 2 2041.94 1971.88 31.61 o 10 1 2 1405.06 1406.46 42.32 o 11 1 2 1650.70 1740.64 22.84 o 12 1 2 245.45 197.47 18.47 o 13 1 2 171.98 155.45 19.31 o 14 1 2 189.52 194.50 21.34 o 15 1 2 330.70 379.30 34.09 o 16 1 2 1995.72 1984.13 38.05 o 17 1 2 1099.68 1085.35 34.24 o -17 2 2 1270.50 1125.25 52.10 o -16 2 2 3476.25 3484.72 47.53 o -15 2 2 188.07 178.49 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