#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2214261.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_2214261_Fobs loop_ _publ_author_name 'Zhong, H.' 'Yang, X.-M.' 'Luo, Q.-Y.' 'Xu, Y.-P.' _publ_section_title ; (1,10-Phenanthroline)tris(phenoxyacetato)cerium(III) ; _journal_coeditor_code HK2271 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1885 _journal_page_last m1886 _journal_volume 63 _journal_year 2007 _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 106.982 _cell_angle_gamma 90.000 _cell_length_a 20.0254 _cell_length_b 8.6213 _cell_length_c 20.7996 _exptl_crystal_F_000 1556.00 _reflns_d_resolution_high 0.8035 _[local]_cod_data_source_file hk2271Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' aa in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 360.65 _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 5071.26 5769.56 112.28 o 4 0 0 6098.67 6821.36 80.69 o 6 0 0 10950.25 10264.06 129.76 o 8 0 0 15389.89 15461.85 178.66 o 10 0 0 11572.15 12313.74 181.33 o 12 0 0 343.77 298.10 35.74 o 14 0 0 12365.36 12415.89 178.26 o 16 0 0 2938.51 3233.19 154.74 o 18 0 0 179.63 84.75 62.91 o 20 0 0 911.61 1030.81 126.22 o 22 0 0 2176.70 2112.48 181.33 o 1 1 0 2325.31 2401.37 31.21 o 2 1 0 16966.77 17089.43 129.97 o 3 1 0 30501.32 31752.00 235.15 o 4 1 0 51599.54 51909.72 377.60 o 5 1 0 11427.41 12441.16 105.94 o 6 1 0 21445.88 21726.33 160.69 o 7 1 0 4846.98 4850.32 53.24 o 8 1 0 1045.13 974.48 27.75 o 9 1 0 1937.81 1934.80 40.21 o 10 1 0 22482.20 23473.61 204.75 o 11 1 0 2111.99 2234.68 44.10 o 12 1 0 5891.64 5786.25 73.49 o 13 1 0 299.39 198.04 38.51 o 14 1 0 48.23 39.00 24.04 o 15 1 0 532.41 534.47 40.79 o 16 1 0 1991.41 2214.15 63.17 o 17 1 0 154.52 131.56 41.07 o 18 1 0 3568.28 3476.65 108.62 o 19 1 0 23.73 -15.04 51.14 o 20 1 0 650.97 725.61 70.19 o 21 1 0 227.24 199.89 68.49 o 22 1 0 0.81 -0.53 79.38 o 23 1 0 166.92 151.70 94.99 o 0 2 0 13303.28 12619.53 265.74 o 1 2 0 35.35 84.17 9.47 o 2 2 0 32845.01 37366.66 612.09 o 3 2 0 177.57 233.78 16.53 o 4 2 0 7230.99 6910.79 68.73 o 5 2 0 5285.22 5425.87 58.72 o 6 2 0 18465.67 17863.04 150.23 o 7 2 0 3.10 2.14 12.16 o 8 2 0 12250.23 12327.24 108.55 o 9 2 0 6873.88 7049.96 75.79 o 10 2 0 703.19 585.12 26.19 o 11 2 0 2896.73 2889.76 50.12 o 12 2 0 2457.33 2503.52 69.09 o 13 2 0 1085.56 1047.60 42.88 o 14 2 0 4329.23 4363.54 83.02 o 15 2 0 609.34 437.94 56.09 o 16 2 0 2099.09 2184.00 74.77 o 17 2 0 1415.02 1527.08 88.97 o 18 2 0 92.88 56.52 51.24 o 19 2 0 823.71 768.07 72.48 o 20 2 0 471.84 433.99 69.64 o 21 2 0 17.61 15.29 66.24 o 22 2 0 468.62 579.11 81.24 o 23 2 0 181.50 160.82 80.94 o 1 3 0 22646.40 21885.80 219.22 o 2 3 0 557.89 545.48 20.31 o 3 3 0 10723.53 12200.19 186.90 o 4 3 0 67.60 102.02 16.73 o 5 3 0 6988.19 7325.83 89.43 o 6 3 0 99.78 71.72 14.42 o 7 3 0 14577.08 14464.90 133.01 o 8 3 0 1064.81 1115.34 33.66 o 9 3 0 6543.42 6537.61 85.98 o 10 3 0 1540.29 1493.39 38.50 o 11 3 0 180.10 157.04 26.35 o 12 3 0 1848.33 1871.24 63.47 o 13 3 0 1408.71 1331.19 54.56 o 14 3 0 71.78 67.45 32.45 o 15 3 0 4688.15 4760.34 106.85 o 16 3 0 201.28 181.73 40.38 o 17 3 0 1381.78 1555.66 87.26 o 18 3 0 170.29 84.29 43.49 o 19 3 0 296.08 188.54 62.52 o 20 3 0 126.81 137.22 66.21 o 21 3 0 884.47 863.68 85.02 o 22 3 0 0.20 35.84 77.01 o 0 4 0 308.61 349.73 31.87 o 1 4 0 14442.57 14402.06 192.19 o 2 4 0 270.12 263.76 23.76 o 3 4 0 12693.63 11924.67 228.34 o 4 4 0 1037.34 1148.90 30.57 o 5 4 0 13347.54 13649.79 256.79 o 6 4 0 410.05 353.06 22.91 o 7 4 0 1537.97 1407.59 57.23 o 8 4 0 241.53 175.06 44.75 o 9 4 0 6066.62 5721.79 78.43 o 10 4 0 50.62 30.04 25.39 o 11 4 0 8881.06 9118.13 127.95 o 12 4 0 76.65 65.91 29.73 o 13 4 0 4376.40 4227.72 91.44 o 14 4 0 211.41 157.71 39.09 o 15 4 0 660.64 593.17 54.18 o 16 4 0 49.67 24.44 39.52 o 17 4 0 1475.96 1804.72 84.47 o 18 4 0 126.98 83.02 52.49 o 19 4 0 1319.53 1284.69 87.98 o 20 4 0 26.89 10.19 64.80 o 21 4 0 229.19 211.34 78.08 o 22 4 0 40.03 -7.61 78.62 o 1 5 0 13261.77 12209.12 149.72 o 2 5 0 127.87 113.62 26.58 o 3 5 0 944.13 1108.90 43.26 o 4 5 0 24.83 17.15 21.94 o 5 5 0 4834.56 4920.07 69.28 o 6 5 0 257.97 267.65 25.57 o 7 5 0 8270.81 8217.60 151.49 o 8 5 0 88.49 147.32 35.86 o 9 5 0 4210.37 4134.71 102.31 o 10 5 0 1852.59 1936.51 101.51 o 11 5 0 153.51 93.38 46.99 o 12 5 0 665.02 582.19 64.80 o 13 5 0 1851.02 1934.75 79.08 o 14 5 0 186.05 85.39 48.55 o 15 5 0 3896.66 3857.04 112.90 o 16 5 0 24.34 -5.04 54.63 o 17 5 0 457.89 486.68 70.41 o 18 5 0 228.74 207.42 67.99 o 19 5 0 188.08 139.50 69.35 o 20 5 0 11.99 45.17 77.42 o 21 5 0 604.80 686.63 94.88 o 0 6 0 7268.69 7518.47 182.62 o 1 6 0 3178.92 3247.96 122.09 o 2 6 0 1152.34 1039.33 46.74 o 3 6 0 5648.32 5180.55 93.64 o 4 6 0 844.91 721.32 39.63 o 5 6 0 5543.06 5704.08 89.11 o 6 6 0 776.36 940.53 69.95 o 7 6 0 6.03 4.80 35.80 o 8 6 0 776.75 791.50 53.87 o 9 6 0 2190.76 1986.14 85.88 o 10 6 0 536.74 588.04 62.50 o 11 6 0 1493.80 1636.33 110.22 o 12 6 0 44.23 26.91 59.29 o 13 6 0 1137.50 1150.51 88.93 o 14 6 0 1378.47 1266.85 78.09 o 15 6 0 246.80 115.14 63.22 o 16 6 0 135.63 137.52 63.67 o 17 6 0 792.52 800.74 83.65 o 18 6 0 9.63 12.87 73.55 o 19 6 0 657.52 609.22 90.93 o 1 7 0 1233.31 1086.83 88.28 o 2 7 0 2499.92 2295.48 116.67 o 3 7 0 428.50 518.30 49.23 o 4 7 0 5182.06 5395.72 139.40 o 5 7 0 202.35 223.19 58.23 o 6 7 0 979.27 1049.78 85.76 o 7 7 0 1750.73 1788.24 130.29 o 8 7 0 415.77 362.53 92.67 o 9 7 0 314.29 335.73 65.50 o 10 7 0 2614.33 3048.14 276.38 o 11 7 0 149.78 69.57 66.70 o 12 7 0 1708.51 1710.45 149.19 o 13 7 0 474.44 419.96 122.61 o 14 7 0 30.89 23.40 81.03 o 15 7 0 544.69 568.75 107.04 o 16 7 0 31.75 20.61 95.82 o 17 7 0 6.49 26.57 103.45 o 18 7 0 993.78 1144.58 138.38 o 3 8 0 395.22 382.02 122.09 o 4 8 0 138.37 39.62 104.67 o 5 8 0 0.43 11.36 103.77 o 6 8 0 3551.33 3772.08 215.15 o 13 8 0 136.20 125.32 157.58 o 14 8 0 1645.38 1592.87 209.21 o 15 8 0 40.63 -15.49 165.84 o 1 9 0 222.46 263.41 125.06 o 2 9 0 2905.25 2943.37 226.12 o 3 9 0 112.57 60.53 126.35 o 4 9 0 3111.76 3351.72 232.05 o 12 9 0 1263.22 862.77 203.92 o 0 10 0 1499.51 1305.71 198.88 o 1 10 0 204.06 259.54 158.36 o 2 10 0 668.40 521.54 168.43 o 3 10 0 565.53 447.07 163.78 o -23 0 1 1164.71 1350.76 158.49 o -21 0 1 1358.40 1394.77 151.13 o -19 0 1 0.49 7.52 67.61 o -17 0 1 1584.63 1917.95 159.00 o -15 0 1 9792.99 9422.63 153.18 o -13 0 1 5545.09 6190.06 111.87 o -11 0 1 7478.27 9368.92 171.10 o -9 0 1 12503.29 11123.68 141.60 o -7 0 1 46549.99 46543.48 456.09 o -5 0 1 28985.26 30054.55 296.29 o -3 0 1 1664.06 1632.36 46.98 o 3 0 1 52574.22 53768.12 586.92 o 5 0 1 52.21 43.56 17.86 o 7 0 1 46832.75 46333.98 493.43 o 9 0 1 9236.05 9998.35 132.46 o 11 0 1 101.24 82.08 41.30 o 13 0 1 6292.65 6056.26 111.17 o 15 0 1 4959.48 5152.58 228.89 o 17 0 1 454.77 473.57 72.13 o 19 0 1 347.45 423.02 80.58 o 21 0 1 1599.91 1541.51 159.13 o 23 0 1 683.30 863.29 160.17 o -23 1 1 138.74 114.20 91.25 o -22 1 1 372.26 438.26 89.32 o -21 1 1 381.11 436.71 69.60 o -20 1 1 121.11 88.70 57.86 o -19 1 1 2471.38 2689.49 127.98 o -18 1 1 39.67 33.50 48.53 o -17 1 1 2272.15 2262.95 73.29 o -16 1 1 427.94 486.16 41.00 o -15 1 1 119.19 106.80 27.36 o -14 1 1 1438.94 1489.13 47.50 o -13 1 1 4351.92 4161.04 64.37 o -12 1 1 78.19 46.23 16.76 o -11 1 1 15890.05 16506.10 163.29 o -10 1 1 2118.81 2158.47 41.07 o -9 1 1 6275.95 5710.65 96.92 o -8 1 1 1833.66 1827.20 33.31 o -7 1 1 634.34 550.64 28.65 o -6 1 1 364.27 337.14 19.16 o -5 1 1 12598.92 12407.64 105.27 o -4 1 1 6955.15 6951.02 71.37 o -3 1 1 15547.17 16054.24 166.93 o -2 1 1 7067.62 7094.41 55.75 o 0 1 1 10633.56 10517.73 145.87 o 1 1 1 12930.04 13193.66 157.72 o 2 1 1 22727.12 23161.52 208.70 o 3 1 1 36103.41 37368.30 272.15 o 4 1 1 11458.30 11593.45 98.12 o 5 1 1 25484.49 25758.13 184.75 o 6 1 1 7869.88 8102.10 72.85 o 7 1 1 2144.09 2265.29 35.06 o 8 1 1 7990.89 8397.43 80.27 o 9 1 1 16603.80 16551.67 137.55 o 10 1 1 84.60 50.65 14.22 o 11 1 1 7319.08 7294.45 120.90 o 12 1 1 103.47 42.49 16.88 o 13 1 1 1103.14 1144.64 42.99 o 14 1 1 399.73 485.22 37.81 o 15 1 1 909.94 912.58 44.42 o 16 1 1 128.99 88.43 38.04 o 17 1 1 3152.74 3250.90 105.65 o 18 1 1 0.22 -2.64 50.87 o 19 1 1 1660.26 1702.61 86.37 o 20 1 1 113.85 92.79 60.71 o 21 1 1 80.26 30.30 66.91 o 22 1 1 205.90 157.47 87.15 o 23 1 1 625.04 658.63 105.47 o -23 2 1 357.10 253.69 93.38 o -22 2 1 8.04 11.27 67.34 o -21 2 1 394.97 406.87 74.56 o -20 2 1 501.12 394.13 65.62 o -19 2 1 0.87 10.61 55.95 o -18 2 1 1635.32 1630.48 72.07 o -17 2 1 948.16 1123.73 61.70 o -16 2 1 1259.89 1170.22 58.34 o -15 2 1 3851.20 3517.84 82.05 o -14 2 1 175.01 134.14 26.59 o -13 2 1 1652.18 1957.71 55.50 o -12 2 1 2665.42 2843.04 52.42 o -11 2 1 3.81 27.75 17.86 o -10 2 1 1109.91 1055.90 31.89 o -9 2 1 27.85 64.70 16.61 o -8 2 1 58.15 46.66 15.12 o -7 2 1 20311.33 20173.89 207.87 o -6 2 1 15510.81 15545.01 132.92 o -5 2 1 30.49 25.40 10.57 o -4 2 1 27901.27 26801.42 319.90 o -3 2 1 9179.71 9293.48 198.29 o -2 2 1 616.70 658.72 17.94 o -1 2 1 37768.23 37941.79 404.62 o 0 2 1 441.07 517.78 62.79 o 1 2 1 13388.27 13999.67 367.60 o 2 2 1 23997.58 25052.13 230.28 o 3 2 1 974.33 987.37 32.21 o 4 2 1 4233.56 3990.06 89.49 o 5 2 1 7564.48 7745.66 76.32 o 6 2 1 103.50 109.92 15.95 o 7 2 1 22991.09 22078.49 184.81 o 8 2 1 13589.47 13783.17 139.94 o 9 2 1 1411.73 1494.35 34.62 o 10 2 1 4954.99 4733.95 83.24 o 11 2 1 165.22 148.42 21.30 o 12 2 1 3308.18 3423.39 65.78 o 13 2 1 4832.55 4927.37 84.68 o 14 2 1 0.93 -0.93 25.76 o 15 2 1 4042.44 4182.68 103.42 o 16 2 1 2072.51 2045.36 71.53 o 17 2 1 109.97 90.69 52.35 o 18 2 1 1218.67 1374.35 81.29 o 19 2 1 378.44 391.17 65.77 o 20 2 1 96.47 57.49 62.86 o 21 2 1 573.55 558.15 76.22 o 22 2 1 114.30 95.54 74.65 o 23 2 1 109.86 113.11 81.49 o -23 3 1 33.62 46.53 74.24 o -22 3 1 936.63 929.01 89.97 o -21 3 1 113.04 43.19 67.63 o -20 3 1 358.29 353.93 71.67 o -19 3 1 178.97 167.00 53.28 o -18 3 1 571.32 781.78 61.53 o -17 3 1 191.96 149.06 39.61 o -16 3 1 3479.02 3282.06 109.62 o -15 3 1 0.92 6.64 29.95 o -14 3 1 1835.22 2008.27 65.58 o -13 3 1 1007.19 968.87 82.11 o -12 3 1 18.80 2.33 23.06 o -11 3 1 1142.79 1230.40 40.37 o -10 3 1 1750.35 1693.08 49.44 o -9 3 1 108.40 77.55 17.20 o -8 3 1 36180.95 36719.91 290.89 o -7 3 1 5410.69 5155.27 64.76 o -6 3 1 25067.09 24499.27 200.86 o -5 3 1 3335.87 2942.53 55.27 o -4 3 1 1359.59 1411.41 33.09 o -3 3 1 3645.71 3718.41 41.76 o -2 3 1 33750.26 34126.40 261.06 o -1 3 1 3762.79 3777.06 62.07 o 0 3 1 4021.33 3578.40 120.99 o 1 3 1 621.71 671.58 28.88 o 2 3 1 9825.69 10395.74 184.22 o 3 3 1 1226.85 1100.10 40.77 o 4 3 1 2385.70 2223.03 40.88 o 5 3 1 778.08 986.94 39.51 o 6 3 1 23128.66 22624.39 204.48 o 7 3 1 2892.74 3063.80 63.69 o 8 3 1 10937.44 10682.99 101.79 o 9 3 1 3228.98 2946.73 50.20 o 10 3 1 20.37 2.34 18.49 o 11 3 1 2694.86 2837.38 60.14 o 12 3 1 1683.28 1564.09 48.61 o 13 3 1 1.65 2.20 25.16 o 14 3 1 7051.45 7639.27 164.43 o 15 3 1 124.91 86.67 34.04 o 16 3 1 1660.25 1444.69 66.10 o 17 3 1 377.47 310.14 50.64 o 18 3 1 12.32 19.60 55.51 o 19 3 1 244.79 200.12 62.74 o 20 3 1 852.65 927.18 83.76 o 21 3 1 13.73 -39.48 67.86 o 22 3 1 671.95 730.67 90.41 o -22 4 1 68.57 53.22 81.02 o -21 4 1 23.61 -2.15 70.11 o -20 4 1 935.11 968.26 75.99 o -19 4 1 24.38 51.67 51.09 o -18 4 1 1865.27 2086.93 84.98 o -17 4 1 254.33 131.18 45.97 o -16 4 1 766.20 765.35 57.86 o -15 4 1 32.90 25.47 37.98 o -14 4 1 2181.98 2226.36 74.02 o -13 4 1 0.39 14.97 32.30 o -12 4 1 12720.77 12978.74 182.36 o -11 4 1 760.65 841.85 53.20 o -10 4 1 9316.19 8869.35 118.55 o -9 4 1 755.75 733.85 33.34 o -8 4 1 1194.19 1076.08 40.60 o -7 4 1 288.93 258.03 30.56 o -6 4 1 7777.71 8470.67 129.32 o -5 4 1 5.09 7.58 13.60 o -4 4 1 13495.69 12196.93 111.12 o -3 4 1 95.53 124.05 19.06 o -2 4 1 8007.38 8352.59 93.08 o -1 4 1 1040.40 999.52 45.49 o 0 4 1 815.03 854.72 44.09 o 1 4 1 1294.85 1383.63 40.95 o 2 4 1 11963.27 12214.38 143.40 o 3 4 1 918.99 999.47 33.72 o 4 4 1 20746.09 19755.85 166.35 o 5 4 1 160.39 168.09 19.67 o 6 4 1 2125.57 2368.37 50.59 o 7 4 1 58.39 63.06 19.91 o 8 4 1 4100.46 3951.50 79.86 o 9 4 1 1031.02 872.73 38.89 o 10 4 1 5388.02 5140.64 87.10 o 11 4 1 621.87 589.54 47.33 o 12 4 1 5099.54 4946.38 107.77 o 13 4 1 2.69 10.72 39.87 o 14 4 1 22.38 22.72 42.31 o 15 4 1 69.03 56.71 47.52 o 16 4 1 2416.26 2703.79 98.36 o 17 4 1 286.93 153.38 56.40 o 18 4 1 1752.73 1848.62 127.33 o 19 4 1 41.01 55.21 64.62 o 20 4 1 409.21 385.81 77.33 o 21 4 1 16.09 18.42 76.90 o -21 5 1 3.49 9.14 78.86 o -20 5 1 158.90 238.61 78.51 o -19 5 1 71.80 33.05 69.50 o -18 5 1 255.76 252.20 67.48 o -17 5 1 2.00 -13.42 51.51 o -16 5 1 2438.34 2437.67 95.85 o -15 5 1 213.95 187.08 53.11 o -14 5 1 2783.60 2908.32 97.03 o -13 5 1 187.30 179.09 70.65 o -12 5 1 749.86 670.14 60.29 o -11 5 1 862.51 911.42 64.41 o -10 5 1 1528.35 1526.81 65.34 o -9 5 1 85.09 34.26 30.25 o -8 5 1 8335.95 8494.05 119.20 o -7 5 1 0.62 11.02 20.95 o -6 5 1 4104.29 3688.59 57.17 o -5 5 1 584.90 594.06 28.16 o -4 5 1 106.94 85.99 22.89 o -3 5 1 1024.76 1108.53 38.39 o -2 5 1 11487.41 11639.44 171.13 o -1 5 1 35.05 42.01 24.60 o 0 5 1 9582.94 9137.45 168.00 o 1 5 1 206.10 246.13 29.02 o 2 5 1 6603.01 6830.26 101.92 o 3 5 1 153.37 161.01 28.55 o 4 5 1 3585.55 3729.79 66.53 o 5 5 1 259.25 225.26 25.35 o 6 5 1 8102.16 8030.46 105.39 o 7 5 1 0.43 4.03 22.47 o 8 5 1 7387.45 7557.03 104.30 o 9 5 1 618.35 712.95 57.40 o 10 5 1 3.35 0.85 36.77 o 11 5 1 584.50 551.03 52.36 o 12 5 1 684.04 588.40 55.02 o 13 5 1 5.20 8.30 46.42 o 14 5 1 5280.73 5581.62 130.04 o 15 5 1 127.18 123.42 56.92 o 16 5 1 469.83 400.89 64.03 o 17 5 1 269.11 213.54 64.21 o 18 5 1 30.01 4.09 63.02 o 19 5 1 74.96 39.68 69.29 o 20 5 1 700.87 948.14 117.56 o -20 6 1 275.24 298.83 85.66 o -19 6 1 9.65 12.20 75.33 o -18 6 1 904.77 953.06 89.70 o -17 6 1 180.03 179.72 71.50 o -16 6 1 388.31 382.04 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228.20 109.20 o -6 1 25 183.61 63.06 73.85 o -5 1 25 200.36 97.92 112.93 o -4 1 25 120.67 70.98 147.26 o -3 1 25 974.79 1170.25 132.78 o -2 1 25 0.38 -14.51 105.15 o -11 2 25 359.17 469.21 127.65 o -10 2 25 488.94 541.43 80.97 o -9 2 25 1.65 -13.40 70.55 o -8 2 25 350.50 371.31 91.92 o -7 2 25 713.01 451.02 139.12 o -6 2 25 0.85 -17.35 81.71 o -5 2 25 883.67 749.10 263.43 o -4 2 25 616.78 325.08 291.03 o -3 2 25 242.52 83.61 153.20 o