#------------------------------------------------------------------------------ #$Date: 2016-04-02 22:11:47 +0300 (Sat, 02 Apr 2016) $ #$Revision: 180829 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/01/60/2016089.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_2016089_Fobs loop_ _publ_author_name 'Guo, Ming-Lin' 'Guo, Chen-Hu' _publ_section_title ; catena-Poly[[[triaquazinc(II)]-\m-2-nitroterephthalato-\kO^1^:\k^2^O^4^,O^4'^] monohydrate] ; _journal_coeditor_code FA3096 _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m352 _journal_page_last m354 _journal_volume 63 _journal_year 2007 _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 102.633 _cell_angle_gamma 90.000 _cell_length_a 7.8862 _cell_length_b 20.5010 _cell_length_c 7.7119 _exptl_crystal_F_000 704.00 _reflns_d_resolution_high 0.7998 _cod_data_source_file fa3096Isup2.hkl _cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' 70228B in P-1 P21/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 173.90 _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 1 0 0 12882.26 12842.76 399.67 o 2 0 0 19895.19 18885.49 585.41 o 3 0 0 5080.67 4997.08 161.83 o 4 0 0 11964.04 11694.84 369.68 o 5 0 0 3499.14 3463.02 120.44 o 6 0 0 278.10 302.29 23.88 o 7 0 0 3397.99 3365.18 123.85 o 8 0 0 212.19 245.41 26.73 o 9 0 0 763.30 875.23 51.86 o 1 1 0 183.96 172.69 5.76 o 2 1 0 339.12 407.89 12.97 o 3 1 0 215.15 203.97 9.68 o 4 1 0 742.31 678.85 31.45 o 5 1 0 700.26 660.16 23.73 o 6 1 0 950.03 983.20 42.49 o 7 1 0 194.88 212.75 18.16 o 8 1 0 385.28 409.57 22.98 o 9 1 0 0.41 -11.32 12.91 o 0 2 0 7833.41 7652.34 239.57 o 1 2 0 268.21 233.60 14.92 o 2 2 0 5913.69 5804.30 136.48 o 3 2 0 6600.38 6979.42 222.11 o 4 2 0 3624.56 3544.36 85.02 o 5 2 0 2446.88 2556.58 68.37 o 6 2 0 767.24 817.09 29.51 o 7 2 0 1999.05 2136.18 63.47 o 8 2 0 7.76 -8.66 14.07 o 9 2 0 494.64 509.91 27.46 o 1 3 0 485.94 441.55 9.66 o 2 3 0 12.31 8.82 3.97 o 3 3 0 2150.12 2229.29 54.70 o 4 3 0 2588.97 2624.90 70.76 o 5 3 0 4606.30 5065.47 147.89 o 6 3 0 46.14 57.14 11.84 o 7 3 0 1606.30 1605.70 49.39 o 8 3 0 586.94 533.31 26.45 o 9 3 0 10.53 4.11 18.43 o 0 4 0 6785.42 6730.50 162.52 o 1 4 0 312.21 263.55 8.20 o 2 4 0 24649.04 22850.38 499.93 o 3 4 0 459.74 559.27 15.96 o 4 4 0 4905.03 5104.36 185.31 o 5 4 0 1911.09 1872.77 70.59 o 6 4 0 594.56 587.44 24.72 o 7 4 0 884.40 900.54 44.37 o 8 4 0 204.21 213.31 19.09 o 9 4 0 646.59 716.03 33.39 o 1 5 0 12801.39 12656.81 183.18 o 2 5 0 1062.03 1073.94 21.97 o 3 5 0 4914.40 4917.88 113.39 o 4 5 0 3334.61 3336.43 81.54 o 5 5 0 822.35 848.06 29.04 o 6 5 0 1455.72 1563.86 127.91 o 7 5 0 91.35 98.66 15.58 o 8 5 0 863.57 958.37 58.88 o 9 5 0 5.32 -11.17 13.53 o 0 6 0 4166.83 4427.33 114.75 o 1 6 0 2139.37 2130.02 33.06 o 2 6 0 4901.31 5052.77 163.48 o 3 6 0 1041.65 1185.13 32.79 o 4 6 0 510.93 423.00 17.56 o 5 6 0 1045.74 1107.79 91.90 o 6 6 0 787.58 833.83 31.00 o 7 6 0 50.30 71.43 14.50 o 8 6 0 457.67 475.13 25.81 o 9 6 0 103.71 91.21 18.89 o 1 7 0 16596.41 16160.35 290.44 o 2 7 0 3576.13 3664.79 55.91 o 3 7 0 21310.08 21754.43 478.50 o 4 7 0 9477.03 10091.38 228.15 o 5 7 0 971.14 1033.19 44.80 o 6 7 0 2985.24 3030.87 153.59 o 7 7 0 690.06 721.49 30.96 o 8 7 0 1078.45 1044.21 40.14 o 9 7 0 15.26 37.52 16.99 o 0 8 0 883.59 997.40 24.66 o 1 8 0 14.91 8.57 5.45 o 2 8 0 48.43 44.88 5.15 o 3 8 0 5.72 2.31 5.31 o 4 8 0 4.50 -6.13 6.35 o 5 8 0 45.51 62.67 14.19 o 6 8 0 105.73 90.72 14.37 o 7 8 0 63.88 54.84 16.36 o 8 8 0 5.63 -7.93 11.58 o 9 8 0 36.79 32.13 16.54 o 1 9 0 29587.52 29171.01 421.82 o 2 9 0 1144.38 1205.28 22.70 o 3 9 0 8457.40 8352.59 188.80 o 4 9 0 1126.21 1160.94 102.27 o 5 9 0 256.92 259.78 18.51 o 6 9 0 2031.00 2117.05 60.46 o 7 9 0 43.09 41.70 14.58 o 8 9 0 970.67 1104.90 42.40 o 9 9 0 16.73 21.20 19.74 o 0 10 0 41.65 39.55 5.32 o 1 10 0 122.60 130.31 9.71 o 2 10 0 1366.81 1296.58 22.77 o 3 10 0 463.46 469.55 11.31 o 4 10 0 192.45 201.50 16.36 o 5 10 0 309.90 267.56 26.96 o 6 10 0 6.85 7.77 9.91 o 7 10 0 387.90 383.32 36.98 o 8 10 0 1.39 -12.02 12.02 o 1 11 0 6689.25 6701.53 100.21 o 2 11 0 1058.34 1012.85 22.52 o 3 11 0 3109.55 3082.17 49.34 o 4 11 0 1570.60 1699.96 35.37 o 5 11 0 810.49 894.15 30.90 o 6 11 0 1478.12 1541.58 47.88 o 7 11 0 31.64 50.61 13.46 o 8 11 0 592.43 599.04 30.18 o 0 12 0 1648.48 1671.04 53.57 o 1 12 0 1141.27 1144.59 21.05 o 2 12 0 1941.09 1829.57 34.75 o 3 12 0 79.15 102.09 6.62 o 4 12 0 1986.14 2066.90 45.47 o 5 12 0 212.57 257.21 26.37 o 6 12 0 2157.29 2120.74 114.05 o 7 12 0 1057.07 1085.66 57.32 o 8 12 0 30.15 37.43 15.46 o 1 13 0 5750.10 5804.87 88.26 o 2 13 0 7.21 6.49 3.91 o 3 13 0 517.73 508.99 16.50 o 4 13 0 651.81 637.03 17.56 o 5 13 0 2932.39 2905.34 75.90 o 6 13 0 793.99 805.41 44.95 o 7 13 0 13.55 0.52 11.77 o 8 13 0 293.82 316.08 22.41 o 0 14 0 9162.29 9270.19 195.66 o 1 14 0 1501.08 1466.38 26.55 o 2 14 0 2474.32 2454.20 41.02 o 3 14 0 1247.98 1245.90 24.07 o 4 14 0 2058.17 2049.66 42.27 o 5 14 0 2402.71 2473.69 123.21 o 6 14 0 222.79 223.44 13.28 o 7 14 0 1139.66 1274.29 50.84 o 8 14 0 12.11 9.33 14.77 o 1 15 0 101.52 112.20 7.35 o 2 15 0 9.00 13.15 4.73 o 3 15 0 10.59 9.82 4.99 o 4 15 0 144.71 164.16 31.10 o 5 15 0 176.93 182.95 18.86 o 6 15 0 48.51 79.57 15.45 o 7 15 0 44.19 62.56 16.04 o 0 16 0 5476.62 5598.98 122.47 o 1 16 0 12.77 12.78 4.70 o 2 16 0 9365.67 9251.42 139.44 o 3 16 0 5719.33 5682.46 88.78 o 4 16 0 1571.09 1541.85 45.60 o 5 16 0 2164.35 2171.70 61.00 o 6 16 0 340.89 370.04 21.31 o 7 16 0 536.95 560.89 28.55 o 1 17 0 112.07 127.07 7.66 o 2 17 0 11.01 14.68 6.65 o 3 17 0 19.24 25.52 7.38 o 4 17 0 0.76 -8.24 8.24 o 5 17 0 20.47 16.48 10.48 o 6 17 0 162.97 173.35 35.65 o 7 17 0 13.74 22.05 14.98 o 0 18 0 2894.54 2723.18 65.37 o 1 18 0 0.51 -0.81 4.46 o 2 18 0 1834.56 1845.61 37.02 o 3 18 0 276.21 274.61 12.09 o 4 18 0 914.80 893.26 32.10 o 5 18 0 839.79 890.21 68.43 o 6 18 0 66.55 85.97 14.83 o 1 19 0 539.68 499.24 13.89 o 2 19 0 93.61 96.35 8.16 o 3 19 0 432.19 412.36 19.26 o 4 19 0 21.40 28.85 15.92 o 5 19 0 260.54 259.48 17.57 o 6 19 0 221.97 224.79 23.34 o 0 20 0 1481.57 1518.74 42.05 o 1 20 0 80.42 89.82 8.47 o 2 20 0 2601.59 2472.47 43.91 o 3 20 0 584.58 541.43 18.84 o 4 20 0 838.31 903.51 54.41 o 5 20 0 553.06 596.49 63.06 o 6 20 0 154.20 189.42 22.54 o 1 21 0 2045.59 1904.14 35.90 o 2 21 0 190.56 202.17 9.94 o 3 21 0 1335.11 1264.56 38.70 o 4 21 0 843.60 853.75 84.38 o 5 21 0 254.53 237.29 18.03 o 0 22 0 427.26 401.94 19.05 o 1 22 0 0.83 20.04 6.43 o 2 22 0 75.36 93.82 9.18 o 3 22 0 39.03 60.83 14.15 o 4 22 0 1.12 -4.01 10.11 o 1 23 0 1688.36 1648.01 33.18 o 2 23 0 285.35 287.09 14.35 o 3 23 0 907.77 924.38 27.13 o 4 23 0 720.16 781.96 31.92 o 0 24 0 43.99 70.05 12.64 o 1 24 0 0.14 31.02 7.53 o 2 24 0 4.49 13.08 8.93 o 3 24 0 87.07 83.28 11.80 o 1 25 0 1882.98 1882.98 37.62 o 2 25 0 899.96 921.58 27.86 o -9 1 1 97.14 110.69 18.12 o -8 1 1 385.75 400.34 22.41 o -7 1 1 341.88 328.49 18.86 o -6 1 1 1810.64 1879.85 52.69 o -5 1 1 375.13 391.88 19.74 o -4 1 1 573.38 487.17 12.52 o -3 1 1 163.16 153.70 8.17 o -2 1 1 5491.36 5622.28 76.33 o -1 1 1 13551.59 13451.05 238.86 o 0 1 1 2705.56 2871.59 91.12 o 1 1 1 21338.92 18558.42 498.50 o 2 1 1 859.02 926.84 66.88 o 3 1 1 5716.24 5431.93 124.07 o 4 1 1 435.50 462.50 17.56 o 5 1 1 4741.57 4395.16 151.90 o 6 1 1 1937.64 1910.28 68.04 o 7 1 1 105.68 102.82 23.16 o 8 1 1 1252.95 1288.98 44.74 o 9 1 1 91.75 96.64 19.07 o -9 2 1 62.31 54.67 16.48 o -8 2 1 128.81 222.87 21.29 o -7 2 1 941.74 922.02 33.27 o -6 2 1 541.18 610.80 24.20 o -5 2 1 371.97 375.20 16.83 o -4 2 1 84.54 106.04 6.30 o -3 2 1 3292.87 3445.35 77.89 o -2 2 1 79.63 73.70 3.08 o -1 2 1 933.12 958.38 18.65 o 0 2 1 1235.97 1265.47 29.87 o 1 2 1 140.60 200.96 5.85 o 2 2 1 94.19 101.56 6.77 o 3 2 1 92.12 83.23 7.54 o 4 2 1 1944.25 1844.06 48.52 o 5 2 1 5.56 17.93 8.32 o 6 2 1 2032.54 1909.29 54.10 o 7 2 1 512.93 509.46 26.10 o 8 2 1 16.80 8.94 20.24 o 9 2 1 112.78 143.37 21.21 o -9 3 1 103.26 116.93 19.30 o -8 3 1 1293.51 1362.60 45.76 o -7 3 1 24.29 39.43 11.99 o -6 3 1 1560.94 1644.76 47.84 o -5 3 1 1846.59 1936.26 51.86 o -4 3 1 685.77 584.02 23.24 o -3 3 1 1842.62 1880.75 32.51 o -2 3 1 8.55 10.46 2.14 o -1 3 1 9581.81 9242.70 181.78 o 0 3 1 14.24 17.54 2.37 o 1 3 1 5911.05 5518.82 85.70 o 2 3 1 2914.72 2919.12 68.24 o 3 3 1 1635.16 1504.24 40.34 o 4 3 1 324.03 268.26 13.49 o 5 3 1 2568.05 2555.51 66.47 o 6 3 1 2301.21 2420.95 65.71 o 7 3 1 164.54 192.85 18.95 o 8 3 1 934.79 882.64 69.07 o 9 3 1 31.67 15.19 15.93 o -9 4 1 298.42 307.90 26.11 o -8 4 1 33.72 33.22 13.57 o -7 4 1 131.16 136.01 16.30 o -6 4 1 241.51 252.06 15.68 o -5 4 1 3624.27 3900.45 95.02 o -4 4 1 2621.33 2703.92 54.00 o -3 4 1 1713.06 1859.24 46.44 o -2 4 1 3861.27 4199.45 82.86 o -1 4 1 805.24 731.33 12.76 o 0 4 1 5439.13 5169.22 89.64 o 1 4 1 511.17 582.17 11.05 o 2 4 1 1893.94 1885.88 37.11 o 3 4 1 5762.43 5670.90 130.06 o 4 4 1 2211.78 2282.81 58.67 o 5 4 1 905.51 948.85 31.55 o 6 4 1 86.86 128.00 21.12 o 7 4 1 44.95 71.44 14.38 o 8 4 1 112.95 129.74 19.43 o 9 4 1 199.23 256.13 56.40 o -9 5 1 6.06 -5.12 28.71 o -8 5 1 9.03 0.42 12.11 o -7 5 1 76.40 83.19 14.53 o -6 5 1 547.08 570.47 23.85 o -5 5 1 47.61 57.16 10.23 o -4 5 1 3392.62 3433.38 82.86 o -3 5 1 965.65 1053.26 21.52 o -2 5 1 855.82 771.34 12.83 o -1 5 1 1110.00 1090.94 18.24 o 0 5 1 711.07 648.00 11.36 o 1 5 1 619.53 663.77 18.56 o 2 5 1 29.24 33.94 5.52 o 3 5 1 7674.58 8128.05 347.68 o 4 5 1 454.79 480.72 18.99 o 5 5 1 349.77 378.78 18.39 o 6 5 1 104.29 128.12 18.43 o 7 5 1 578.46 579.16 26.48 o 8 5 1 83.66 113.62 23.07 o 9 5 1 7.42 -11.60 14.74 o -9 6 1 773.23 785.86 35.92 o -8 6 1 1.07 -3.92 11.20 o -7 6 1 693.07 759.42 30.58 o -6 6 1 1.03 1.67 8.38 o -5 6 1 3842.41 3781.87 175.49 o -4 6 1 15.78 8.56 6.16 o -3 6 1 8589.59 8871.11 137.84 o -2 6 1 4331.23 4641.96 57.24 o -1 6 1 36.93 46.93 2.65 o 0 6 1 1383.60 1250.09 18.21 o 1 6 1 4661.66 4981.66 90.66 o 2 6 1 16453.96 15648.53 278.54 o 3 6 1 3526.22 3777.33 72.39 o 4 6 1 5918.07 5556.29 130.18 o 5 6 1 850.93 860.70 40.19 o 6 6 1 1716.64 1729.66 51.61 o 7 6 1 1109.16 1104.08 65.04 o 8 6 1 700.56 724.27 32.11 o 9 6 1 917.12 977.05 46.72 o -9 7 1 14.14 -6.63 14.38 o -8 7 1 63.94 50.29 16.19 o -7 7 1 388.70 398.29 23.01 o -6 7 1 10.06 30.64 10.91 o -5 7 1 110.31 150.77 23.42 o -4 7 1 496.43 566.62 23.05 o -3 7 1 1254.10 1254.66 19.41 o -2 7 1 582.18 671.93 10.30 o -1 7 1 332.72 325.58 7.38 o 0 7 1 1372.97 1382.80 20.14 o 1 7 1 18.76 33.74 3.43 o 2 7 1 1558.68 1747.28 35.24 o 3 7 1 134.67 133.88 11.45 o 4 7 1 461.50 475.14 19.18 o 5 7 1 20.94 26.63 9.47 o 6 7 1 2.26 7.08 11.57 o 7 7 1 557.52 495.92 25.04 o 8 7 1 0.44 -10.32 11.76 o -9 8 1 340.25 371.96 41.21 o -8 8 1 10.07 -1.70 19.68 o -7 8 1 813.15 890.44 34.42 o -6 8 1 2.91 9.90 9.72 o -5 8 1 1211.62 1205.26 37.33 o -4 8 1 1480.16 1606.60 50.63 o -3 8 1 924.72 874.31 14.65 o -2 8 1 5403.25 5346.84 117.86 o -1 8 1 72.37 68.03 3.18 o 0 8 1 521.88 429.06 7.96 o 1 8 1 2429.43 2932.01 44.87 o 2 8 1 11201.77 10914.29 209.57 o 3 8 1 5.18 3.96 10.34 o 4 8 1 3158.62 2923.93 101.28 o 5 8 1 1687.65 1753.63 49.97 o 6 8 1 550.73 610.37 39.84 o 7 8 1 1100.73 1111.88 58.43 o 8 8 1 106.78 141.59 19.78 o -9 9 1 9.48 -18.89 30.34 o -8 9 1 78.96 97.36 19.17 o -7 9 1 38.61 56.42 16.56 o -6 9 1 45.77 46.39 15.24 o -5 9 1 132.31 138.02 13.76 o -4 9 1 229.36 247.97 7.74 o -3 9 1 0.82 1.40 2.63 o -2 9 1 152.72 189.42 4.80 o -1 9 1 4255.08 4467.97 60.73 o 0 9 1 425.05 397.73 7.76 o 1 9 1 174.32 183.84 5.27 o 2 9 1 11.15 17.19 4.10 o 3 9 1 78.76 81.25 6.89 o 4 9 1 23.06 37.29 8.76 o 5 9 1 1.13 -5.97 8.06 o 6 9 1 6.77 20.72 11.27 o 7 9 1 10.77 2.03 12.68 o 8 9 1 17.62 -0.56 13.63 o -9 10 1 186.73 244.34 26.27 o -8 10 1 9.50 -0.56 12.28 o -7 10 1 1403.06 1493.64 60.13 o -6 10 1 24.45 34.75 11.13 o -5 10 1 895.24 870.26 30.32 o -4 10 1 936.96 945.24 18.58 o -3 10 1 814.32 741.74 14.96 o -2 10 1 3246.19 3114.96 43.55 o -1 10 1 5202.81 5503.75 74.29 o 0 10 1 15484.99 15702.85 230.05 o 1 10 1 1832.76 1861.18 27.53 o 2 10 1 7555.22 7540.21 114.78 o 3 10 1 69.15 99.24 7.39 o 4 10 1 2058.50 2085.38 75.37 o 5 10 1 1699.78 1686.90 101.67 o 6 10 1 1148.61 1113.59 37.88 o 7 10 1 1208.36 1251.62 43.42 o 8 10 1 49.27 61.16 16.40 o -8 11 1 274.67 263.35 20.41 o -7 11 1 12.09 4.26 11.83 o -6 11 1 946.96 947.82 34.75 o -5 11 1 43.92 57.38 11.47 o -4 11 1 925.11 917.63 23.03 o -3 11 1 1219.04 1202.00 24.15 o -2 11 1 586.22 554.25 10.44 o -1 11 1 825.09 818.87 15.80 o 0 11 1 1.91 5.01 2.41 o 1 11 1 2659.26 2619.13 42.57 o 2 11 1 778.64 745.73 17.96 o 3 11 1 1069.51 1045.79 31.14 o 4 11 1 14.74 22.34 8.98 o 5 11 1 544.71 493.35 21.80 o 6 11 1 730.73 738.78 53.12 o 7 11 1 85.97 100.94 16.11 o 8 11 1 126.52 163.16 26.76 o -8 12 1 282.64 295.20 21.36 o -7 12 1 883.40 908.37 35.57 o -6 12 1 58.62 65.55 16.27 o -5 12 1 10.92 10.71 15.85 o -4 12 1 48.49 72.08 8.44 o -3 12 1 356.70 360.26 9.85 o -2 12 1 1660.46 1558.29 33.94 o -1 12 1 803.53 827.00 16.32 o 0 12 1 3996.41 3767.52 52.41 o 1 12 1 445.07 437.50 13.83 o 2 12 1 581.44 596.94 13.60 o 3 12 1 1.78 0.77 4.83 o 4 12 1 38.93 39.61 9.80 o 5 12 1 224.56 211.24 11.50 o 6 12 1 366.69 392.84 20.95 o 7 12 1 662.76 715.98 31.06 o 8 12 1 0.41 -13.29 13.33 o -8 13 1 375.80 371.40 24.03 o -7 13 1 111.10 133.76 19.55 o -6 13 1 2069.87 2158.88 152.72 o -5 13 1 864.15 861.21 89.08 o -4 13 1 636.38 634.91 27.68 o -3 13 1 2802.12 2767.99 48.07 o -2 13 1 2691.91 2715.15 44.16 o -1 13 1 1666.33 1657.21 28.80 o 0 13 1 33.85 35.85 4.67 o 1 13 1 2949.35 2808.50 40.55 o 2 13 1 0.89 -3.76 3.76 o 3 13 1 3209.64 3150.65 60.42 o 4 13 1 405.00 449.29 14.77 o 5 13 1 1130.23 1130.56 62.65 o 6 13 1 478.41 560.52 25.82 o 7 13 1 627.93 615.22 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42.56 45.66 13.51 o 0 5 9 118.56 159.91 27.33 o -4 6 9 71.00 101.83 16.03 o -3 6 9 45.70 66.48 13.85 o -2 6 9 80.13 123.47 41.29 o -1 6 9 224.65 221.06 15.92 o 0 6 9 45.44 63.14 13.40 o -4 7 9 1.48 -4.96 11.02 o -3 7 9 5.47 3.21 11.12 o -2 7 9 2.22 7.51 11.03 o -1 7 9 4.79 14.97 9.42 o 0 7 9 56.81 78.11 14.82 o -3 8 9 5.39 12.25 11.70 o -2 8 9 264.08 271.90 13.97 o -1 8 9 265.01 275.02 14.00 o -2 9 9 34.16 40.92 10.17 o