#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2203559.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_2203559_Fobs loop_ _publ_author_name 'Yang, Shi-Ping' 'Hong, Yang' 'Chen, Hong-Mei' 'Zhang, Fan' 'Chen, Qiong-Qiong' 'Yu, Xi-Bin' _publ_section_title ; A trinuclear copper complex, [Cu~3~L~2~](ClO~4~)~2~, where H~2~L is 1,3-bis(2-hydroxybenzoylimino)propane ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m582 _journal_page_last m584 _journal_volume 60 _journal_year 2004 _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 103.161 _cell_angle_gamma 90.000 _cell_length_a 8.8249 _cell_length_b 11.9200 _cell_length_c 17.2030 _exptl_crystal_F_000 962.00 _reflns_d_resolution_high 0.7492 _[local]_cod_data_source_file ci6353Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cd22420 in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 258.32 _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 5772.13 6605.32 174.62 o 4 0 0 2196.64 2222.35 140.85 o 6 0 0 6527.62 6647.34 307.36 o 8 0 0 19.30 51.51 37.59 o 10 0 0 644.13 678.91 139.55 o 1 1 0 4360.21 4397.36 103.55 o 2 1 0 780.19 888.56 36.69 o 3 1 0 40.92 64.67 20.83 o 4 1 0 7571.67 7538.25 184.62 o 5 1 0 6304.20 6562.09 194.10 o 6 1 0 865.09 906.39 71.28 o 7 1 0 39.90 85.21 33.01 o 8 1 0 262.20 302.60 67.64 o 9 1 0 15.76 48.87 36.31 o 10 1 0 255.60 367.49 107.67 o 0 2 0 279.79 304.98 21.82 o 1 2 0 3302.88 3731.11 89.85 o 2 2 0 23.57 30.55 11.52 o 3 2 0 3691.36 3869.83 67.02 o 4 2 0 4827.58 4661.67 100.16 o 5 2 0 96.11 157.55 26.63 o 6 2 0 1122.59 1057.32 72.91 o 7 2 0 1388.28 1474.50 129.61 o 8 2 0 1233.65 1116.18 313.37 o 9 2 0 403.47 397.13 90.35 o 10 2 0 0.79 20.14 89.70 o 11 2 0 25.13 47.82 89.55 o 1 3 0 5671.65 5831.48 106.03 o 2 3 0 749.40 889.66 47.47 o 3 3 0 24077.38 24299.70 573.52 o 4 3 0 39.40 38.67 11.78 o 5 3 0 1.88 39.72 16.41 o 6 3 0 175.85 194.68 38.02 o 7 3 0 18.12 33.66 32.77 o 8 3 0 318.55 292.53 69.93 o 9 3 0 1313.84 1418.39 234.76 o 10 3 0 75.63 114.55 67.88 o 11 3 0 9.75 41.15 80.28 o 0 4 0 7.84 49.66 18.60 o 1 4 0 6437.77 6182.52 122.14 o 2 4 0 4427.31 3930.82 106.04 o 3 4 0 0.24 14.86 16.37 o 4 4 0 506.27 472.13 40.67 o 5 4 0 1107.85 1139.17 58.65 o 6 4 0 3.40 20.94 34.79 o 7 4 0 855.58 1020.56 124.61 o 8 4 0 842.00 777.70 113.68 o 9 4 0 168.77 226.79 106.22 o 10 4 0 69.48 58.49 60.72 o 1 5 0 11.00 33.61 17.29 o 2 5 0 128.76 214.50 35.99 o 3 5 0 111.32 118.67 28.16 o 4 5 0 1245.83 1275.58 76.48 o 5 5 0 5927.41 5547.46 214.36 o 6 5 0 362.73 464.63 65.27 o 7 5 0 1804.16 1826.98 143.97 o 8 5 0 356.35 343.42 78.59 o 9 5 0 0.18 -5.07 69.56 o 10 5 0 77.47 142.45 95.06 o 0 6 0 2758.78 2153.88 92.66 o 1 6 0 4515.21 4259.40 121.47 o 2 6 0 423.43 457.14 53.96 o 3 6 0 544.68 547.00 62.17 o 4 6 0 89.27 94.16 31.49 o 5 6 0 451.04 458.56 61.83 o 6 6 0 779.89 917.63 93.57 o 7 6 0 30.05 12.56 36.99 o 8 6 0 563.28 433.84 89.20 o 9 6 0 78.13 203.16 103.03 o 10 6 0 51.03 17.97 78.98 o 1 7 0 4569.46 4560.76 135.16 o 2 7 0 847.62 914.99 72.42 o 3 7 0 784.82 879.01 82.28 o 4 7 0 2669.02 2533.87 118.48 o 5 7 0 246.93 292.38 55.81 o 6 7 0 258.80 270.34 55.14 o 7 7 0 46.53 77.36 36.05 o 8 7 0 76.13 21.24 42.03 o 9 7 0 303.65 424.59 148.10 o 0 8 0 4466.54 4155.59 147.84 o 1 8 0 1346.34 1313.01 81.94 o 2 8 0 1973.88 1719.91 95.75 o 3 8 0 516.19 607.09 76.97 o 4 8 0 1403.57 1373.18 98.12 o 5 8 0 1536.06 1384.72 97.55 o 6 8 0 6.36 20.56 28.42 o 7 8 0 38.21 85.08 35.02 o 8 8 0 905.34 1221.66 157.69 o 9 8 0 22.88 -36.37 73.32 o 1 9 0 531.92 569.49 68.29 o 2 9 0 1725.83 1735.48 101.68 o 3 9 0 1395.98 1478.39 97.54 o 4 9 0 1144.46 1166.76 108.17 o 5 9 0 78.63 76.70 33.97 o 6 9 0 7.07 11.46 36.72 o 7 9 0 580.76 610.42 152.08 o 8 9 0 353.00 459.11 97.28 o 0 10 0 1159.22 1392.74 210.85 o 1 10 0 2226.92 1999.27 146.32 o 2 10 0 579.51 727.09 85.02 o 3 10 0 136.04 229.19 49.96 o 4 10 0 87.76 87.62 34.89 o 5 10 0 71.78 133.23 45.06 o 6 10 0 325.03 305.99 61.29 o 7 10 0 687.14 618.54 114.24 o 8 10 0 43.25 -2.37 84.27 o 1 11 0 532.80 620.38 106.21 o 2 11 0 1094.22 1078.51 141.08 o 3 11 0 898.55 995.76 104.84 o 4 11 0 9.93 9.46 30.58 o 5 11 0 950.28 937.68 109.66 o 6 11 0 169.34 201.40 55.35 o 7 11 0 190.89 307.86 82.20 o 8 11 0 2.07 -29.85 55.94 o 0 12 0 598.32 532.69 145.93 o 1 12 0 198.05 329.65 84.96 o 2 12 0 87.39 120.18 53.79 o 3 12 0 69.71 71.46 45.72 o 4 12 0 495.44 477.10 97.43 o 5 12 0 173.75 207.97 59.11 o 6 12 0 1094.30 918.69 160.85 o 7 12 0 36.44 52.51 65.28 o 1 13 0 225.24 291.38 83.23 o 2 13 0 159.91 216.53 67.20 o 3 13 0 429.99 471.00 139.77 o 4 13 0 95.41 120.32 57.17 o 5 13 0 180.22 207.50 69.57 o 6 13 0 65.56 130.31 44.40 o 0 14 0 90.17 94.05 83.03 o 1 14 0 29.77 -1.72 53.35 o 2 14 0 592.46 455.24 95.25 o 3 14 0 78.39 17.22 45.36 o 4 14 0 202.68 202.53 63.90 o 5 14 0 0.05 -33.18 61.73 o 1 15 0 49.05 44.56 50.66 o 2 15 0 128.48 135.35 82.31 o -9 0 1 3.95 61.88 67.09 o -7 0 1 448.66 380.48 71.26 o -5 0 1 7443.43 7898.50 299.24 o -3 0 1 1987.95 1733.57 106.07 o -1 0 1 16686.46 19600.90 194.18 o 1 0 1 28437.32 30931.19 352.13 o 3 0 1 26.57 24.92 23.77 o 5 0 1 863.13 942.79 107.96 o 7 0 1 837.78 837.15 150.13 o 9 0 1 40.59 108.54 75.06 o -11 1 1 17.66 99.55 76.22 o -10 1 1 200.77 122.01 86.37 o -9 1 1 43.26 37.36 36.71 o -8 1 1 144.74 132.09 43.61 o -7 1 1 3232.14 3196.17 112.40 o -6 1 1 3497.17 3413.91 121.52 o -5 1 1 55.63 77.60 24.25 o -4 1 1 5082.16 4900.36 115.47 o -3 1 1 597.19 549.52 34.21 o -2 1 1 17443.42 18908.26 247.39 o -1 1 1 14870.29 15827.29 235.35 o 0 1 1 20530.91 22338.73 477.10 o 1 1 1 1374.47 1365.02 37.48 o 2 1 1 131.59 283.05 26.62 o 3 1 1 381.46 452.30 48.09 o 4 1 1 1794.56 1984.42 96.25 o 5 1 1 3411.86 3320.48 147.52 o 6 1 1 4785.54 4442.97 179.00 o 7 1 1 1793.46 1957.43 131.73 o 8 1 1 772.17 849.61 112.02 o 9 1 1 50.02 50.70 48.62 o 10 1 1 90.11 95.35 85.79 o -11 2 1 36.44 129.84 85.21 o -10 2 1 339.50 318.51 124.62 o -9 2 1 290.33 325.07 80.60 o -8 2 1 363.04 280.94 67.74 o -7 2 1 1127.49 1134.53 80.86 o -6 2 1 649.79 743.68 54.97 o -5 2 1 1601.60 1505.04 61.52 o -4 2 1 4331.26 4672.42 95.58 o -3 2 1 23565.94 24128.53 251.22 o -2 2 1 20282.51 22608.95 361.41 o -1 2 1 441.43 570.20 29.63 o 0 2 1 2004.31 2120.88 50.88 o 1 2 1 11273.34 12102.34 233.59 o 2 2 1 6131.08 6385.88 116.72 o 3 2 1 13073.74 13351.61 272.02 o 4 2 1 8370.10 9060.88 218.67 o 5 2 1 2213.76 2301.33 114.63 o 6 2 1 42.04 56.43 25.79 o 7 2 1 387.96 447.98 81.66 o 8 2 1 1.46 36.20 36.59 o 9 2 1 1233.73 1312.89 225.92 o 10 2 1 90.98 167.23 89.12 o 11 2 1 6.43 -81.44 81.44 o -11 3 1 22.23 1.74 85.06 o -10 3 1 27.71 65.28 53.92 o -9 3 1 228.68 263.30 76.92 o -8 3 1 1576.62 1508.14 130.71 o -7 3 1 207.22 210.07 58.07 o -6 3 1 453.51 502.42 56.04 o -5 3 1 32.10 39.24 17.36 o -4 3 1 474.55 605.71 32.25 o -3 3 1 596.74 656.83 29.59 o -2 3 1 14210.22 14105.85 289.77 o -1 3 1 259.96 362.24 32.69 o 0 3 1 6637.70 7083.25 151.35 o 1 3 1 1256.54 1402.51 39.64 o 2 3 1 7602.71 7308.44 128.07 o 3 3 1 270.09 324.08 31.57 o 4 3 1 2502.45 2162.58 58.28 o 5 3 1 775.33 782.87 49.03 o 6 3 1 1655.32 1719.93 160.92 o 7 3 1 4.82 10.45 29.87 o 8 3 1 929.08 890.81 132.38 o 9 3 1 3.80 32.03 81.29 o 10 3 1 33.47 134.62 96.22 o -11 4 1 162.90 221.13 101.29 o -10 4 1 366.40 452.76 105.41 o -9 4 1 291.24 396.92 93.71 o -8 4 1 10.29 62.60 40.61 o -7 4 1 468.07 613.69 94.10 o -6 4 1 338.29 372.72 72.70 o -5 4 1 11.59 35.07 14.12 o -4 4 1 5956.90 5977.40 91.11 o -3 4 1 3391.54 3480.25 105.54 o -2 4 1 517.19 471.50 45.10 o -1 4 1 3198.01 3014.88 84.89 o 0 4 1 2582.04 2599.85 59.79 o 1 4 1 1709.00 1712.39 47.47 o 2 4 1 8657.51 8557.40 309.07 o 3 4 1 11592.90 11561.40 170.63 o 4 4 1 325.82 326.59 36.08 o 5 4 1 131.56 166.62 31.05 o 6 4 1 8.23 28.73 32.91 o 7 4 1 101.96 134.55 50.26 o 8 4 1 640.44 604.26 99.95 o 9 4 1 459.43 461.38 88.01 o 10 4 1 794.10 802.37 191.14 o -10 5 1 48.44 78.42 61.77 o -9 5 1 306.95 300.98 117.38 o -8 5 1 46.00 61.29 45.88 o -7 5 1 304.02 267.26 66.40 o -6 5 1 5472.96 5154.94 167.72 o -5 5 1 24.75 33.78 23.14 o -4 5 1 1307.45 1209.36 73.27 o -3 5 1 2541.75 2259.86 91.96 o -2 5 1 1607.20 1620.79 73.46 o -1 5 1 331.92 480.63 46.61 o 0 5 1 1808.93 1921.62 57.06 o 1 5 1 95.52 81.98 16.12 o 2 5 1 95.16 78.13 24.44 o 3 5 1 1667.42 1776.73 86.01 o 4 5 1 210.22 235.68 43.61 o 5 5 1 109.50 122.99 35.17 o 6 5 1 5353.17 5087.93 175.49 o 7 5 1 659.89 799.63 117.59 o 8 5 1 141.66 161.40 60.75 o 9 5 1 17.80 35.11 54.42 o 10 5 1 13.53 -71.15 78.98 o -10 6 1 161.38 66.51 71.52 o 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154.35 o 5 9 1 17.16 30.97 30.97 o 6 9 1 10.13 20.27 31.75 o 7 9 1 506.86 513.37 79.01 o 8 9 1 358.84 381.77 87.13 o 9 9 1 0.46 -16.52 56.66 o -8 10 1 118.30 103.00 56.24 o -7 10 1 112.82 69.92 48.27 o -6 10 1 850.01 868.23 127.62 o -5 10 1 146.81 144.36 44.60 o -4 10 1 1348.73 1342.31 121.01 o -3 10 1 196.43 240.98 52.99 o -2 10 1 905.22 850.70 92.58 o -1 10 1 413.99 478.04 89.33 o 0 10 1 142.20 147.15 56.44 o 1 10 1 1930.86 2182.55 153.33 o 2 10 1 1008.61 887.65 94.00 o 3 10 1 42.73 77.45 32.16 o 4 10 1 1122.33 1273.73 120.70 o 5 10 1 198.79 173.01 47.10 o 6 10 1 143.93 148.20 47.02 o 7 10 1 144.23 102.93 40.62 o 8 10 1 241.29 330.86 86.29 o -8 11 1 0.64 -26.81 60.43 o -7 11 1 0.95 20.10 48.71 o -6 11 1 625.49 629.13 85.28 o -5 11 1 333.03 294.05 62.32 o -4 11 1 71.30 58.74 36.08 o -3 11 1 195.47 228.33 52.84 o -2 11 1 333.31 425.05 87.09 o -1 11 1 284.16 406.36 88.93 o 0 11 1 2524.54 2200.49 161.73 o 1 11 1 26.57 48.95 41.63 o 2 11 1 402.12 353.77 80.30 o 3 11 1 118.62 121.36 39.27 o 4 11 1 1.64 4.27 29.18 o 5 11 1 88.91 150.25 46.85 o 6 11 1 1019.35 1041.76 119.64 o 7 11 1 8.56 19.45 55.38 o 8 11 1 3.19 56.52 72.02 o -7 12 1 17.31 4.64 45.31 o -6 12 1 0.94 17.77 46.22 o -5 12 1 1182.41 1102.88 120.62 o -4 12 1 414.13 411.52 87.92 o -3 12 1 0.27 -5.43 39.60 o -2 12 1 4.16 19.05 37.96 o -1 12 1 80.46 86.66 48.47 o 0 12 1 51.22 69.21 49.37 o 1 12 1 579.49 563.50 109.42 o 2 12 1 256.65 257.91 73.54 o 3 12 1 8.18 25.27 35.76 o 4 12 1 72.05 35.51 41.82 o 5 12 1 1066.47 980.14 115.06 o 6 12 1 1.15 34.23 37.85 o 7 12 1 307.96 473.11 77.72 o -6 13 1 9.41 27.82 62.89 o -5 13 1 134.16 150.14 63.11 o -4 13 1 130.87 129.26 59.51 o -3 13 1 129.36 118.09 72.89 o -2 13 1 376.01 532.08 107.73 o -1 13 1 816.70 893.67 138.00 o 0 13 1 88.32 148.95 64.39 o 1 13 1 620.34 705.63 126.49 o 2 13 1 222.10 190.02 69.52 o 3 13 1 97.74 114.96 54.82 o 4 13 1 298.84 260.38 77.45 o 5 13 1 400.11 435.98 96.58 o 6 13 1 7.44 -47.53 61.59 o -5 14 1 160.55 130.13 79.41 o -4 14 1 76.53 27.60 44.33 o 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243.23 267.60 82.59 o -5 5 19 2.55 28.89 53.52 o -4 5 19 122.68 108.38 67.24 o -3 5 19 181.60 216.09 64.62 o -2 5 19 20.55 112.23 67.96 o -1 5 19 297.37 256.97 81.21 o 0 5 19 348.55 453.36 95.34 o 1 5 19 1.99 35.82 62.48 o 2 5 19 99.48 118.86 46.46 o 3 5 19 8.15 49.70 64.34 o -6 6 19 7.09 21.16 70.57 o -5 6 19 422.70 528.97 98.66 o -4 6 19 59.30 35.00 58.16 o -3 6 19 61.76 35.70 54.46 o -2 6 19 18.35 45.05 54.90 o -1 6 19 19.77 14.24 53.83 o 0 6 19 16.18 44.98 63.16 o 1 6 19 242.56 358.61 87.00 o 2 6 19 59.46 103.47 82.60 o -5 7 19 17.06 1.74 79.41 o -4 7 19 197.77 272.36 71.02 o -3 7 19 324.53 446.76 147.81 o -1 7 19 480.41 496.40 104.42 o 0 7 19 66.15 147.46 61.43 o 1 7 19 21.21 74.79 54.90 o -3 8 19 188.49 188.82 102.89 o -2 8 19 0.17 88.98 86.51 o -1 8 19 72.69 66.66 85.06 o 0 8 19 32.38 94.77 76.95 o -6 0 20 2.57 44.49 91.73 o -4 0 20 727.55 658.62 176.65 o -2 0 20 2.60 111.58 94.19 o 0 0 20 236.85 301.41 135.93 o 2 0 20 274.69 359.67 128.97 o -7 1 20 110.57 146.81 73.64 o -6 1 20 342.66 317.51 75.71 o -5 1 20 70.94 76.98 70.98 o -4 1 20 77.60 13.57 60.20 o -3 1 20 89.53 142.44 75.07 o -2 1 20 23.91 86.94 67.94 o -1 1 20 63.92 20.92 59.02 o 0 1 20 537.08 649.92 124.27 o 1 1 20 531.59 365.55 93.01 o 2 1 20 160.27 142.88 100.13 o -7 2 20 21.35 -62.31 73.47 o -6 2 20 34.04 79.28 60.29 o -5 2 20 99.57 56.92 56.86 o -4 2 20 51.81 90.37 60.35 o -3 2 20 261.79 332.74 96.05 o -2 2 20 312.27 331.85 112.38 o -1 2 20 29.71 64.91 63.88 o 0 2 20 34.72 58.71 55.78 o 1 2 20 38.24 106.95 62.97 o 2 2 20 214.73 238.23 108.54 o -6 3 20 7.44 -11.22 43.72 o -5 3 20 77.95 52.58 52.71 o -4 3 20 89.08 110.93 66.10 o -3 3 20 397.77 361.77 92.80 o -2 3 20 13.79 73.93 63.51 o -1 3 20 573.15 438.27 103.86 o 0 3 20 28.69 14.39 74.41 o 1 3 20 0.80 45.16 82.67 o 2 3 20 7.05 4.06 74.19 o -5 4 20 12.27 23.55 60.03 o -4 4 20 152.62 63.25 67.61 o -3 4 20 338.14 366.72 131.14 o -2 4 20 376.42 369.24 93.47 o -1 4 20 360.08 315.59 91.06 o 0 4 20 94.35 86.85 60.93 o 1 4 20 6.13 -34.86 51.19 o 2 4 20 91.15 202.30 71.15 o -5 5 20 438.86 439.08 114.77 o -4 5 20 55.11 149.21 68.70 o -3 5 20 25.26 101.51 57.62 o -2 5 20 57.79 88.06 60.72 o -1 5 20 17.38 36.02 56.89 o 0 5 20 18.07 52.77 56.18 o 1 5 20 326.60 359.67 121.87 o -5 6 20 17.59 73.61 79.85 o -4 6 20 334.46 498.65 89.99 o -3 6 20 1.15 5.07 68.54 o -2 6 20 139.27 160.34 64.82 o -1 6 20 0.61 -7.23 50.76 o 0 6 20 236.27 297.97 80.13 o 1 6 20 12.75 105.06 66.51 o -4 7 20 301.45 239.54 109.70 o -2 7 20 5.10 -33.47 70.43 o -1 7 20 30.55 42.75 65.93 o 0 7 20 36.56 85.94 89.99 o -5 0 21 111.61 193.17 100.42 o -3 0 21 21.38 70.43 103.18 o -1 0 21 44.17 106.07 105.21 o -6 1 21 3.35 11.85 88.47 o -5 1 21 8.26 99.25 66.65 o -4 1 21 497.14 516.19 109.41 o -3 1 21 288.85 404.69 103.33 o -2 1 21 0.32 63.23 72.53 o -1 1 21 56.49 116.31 72.19 o 0 1 21 28.40 37.32 59.16 o -6 2 21 282.11 302.14 128.68 o -5 2 21 5.83 64.50 58.53 o -4 2 21 3.02 128.32 73.62 o -3 2 21 108.80 87.86 73.25 o -2 2 21 49.36 48.90 60.75 o -1 2 21 602.31 595.11 126.04 o 0 2 21 227.25 258.01 76.78 o -5 3 21 2.13 99.70 89.99 o -4 3 21 12.20 23.29 59.30 o -3 3 21 3.34 -1.07 53.81 o -2 3 21 537.80 573.04 113.36 o -1 3 21 140.23 159.66 71.06 o 0 3 21 35.47 -8.79 46.24 o -4 4 21 61.04 203.74 107.23 o -3 4 21 5.51 0.49 47.66 o -2 4 21 38.75 60.77 53.29 o -1 4 21 91.18 99.10 59.30 o -3 5 21 236.43 268.23 105.21 o -2 5 21 7.15 160.27 101.15 o -1 5 21 125.68 126.07 97.81 o -2 6 21 8.00 71.01 85.64 o -4 1 22 65.51 13.77 83.18 o -3 1 22 166.27 135.64 88.54 o -4 2 22 0.13 32.03 89.70 o -3 2 22 111.66 27.82 83.32 o -5 3 22 7.60 77.24 86.08 o -4 3 22 63.73 160.71 94.63 o -3 3 22 0.87 -31.45 78.69 o -4 4 22 1.23 18.26 77.82 o