#------------------------------------------------------------------------------ #$Date: 2011-09-16 18:46:08 +0300 (Fri, 16 Sep 2011) $ #$Revision: 26025 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2209572.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_2209572_Fobs loop_ _publ_author_name 'Hosoya, Kazumasa' 'Sekiya, Ryo' 'Nishikiori, Shin-ichi' _publ_section_title ; A Hofmann pyridine complex: poly[tetra-\m-cyano-dipyridinemanganese(II)nickel(II)] ; _journal_coeditor_code KJ2010 _journal_issue 7 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m1627 _journal_page_last m1629 _journal_volume 62 _journal_year 2006 _space_group_IT_number 12 _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.000 _cell_angle_beta 104.933 _cell_angle_gamma 90.000 _cell_length_a 15.6839 _cell_length_b 7.4586 _cell_length_c 7.0670 _exptl_crystal_F_000 378.00 _reflns_d_resolution_high 0.6602 _[local]_cod_data_source_file kj2010Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' Mn_Ni_-120' _shelx_refln_list_code 4 _shelx_f_calc_maximum 150.57 _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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 4 0 0 21615.43 19452.44 774.98 o 6 0 0 17378.55 16088.29 616.87 o 8 0 0 4677.24 4712.40 135.31 o 10 0 0 2323.31 2335.39 59.99 o 12 0 0 986.23 1001.15 37.26 o 14 0 0 657.06 731.74 23.20 o 16 0 0 358.83 393.01 21.52 o 18 0 0 51.33 72.99 12.67 o 20 0 0 225.22 100.08 13.55 o 22 0 0 56.11 55.60 13.37 o 1 1 0 19.35 34.07 2.82 o 3 1 0 953.93 1043.68 25.63 o 5 1 0 537.97 583.69 18.70 o 7 1 0 135.43 156.08 9.75 o 9 1 0 139.97 166.53 11.08 o 11 1 0 302.76 309.06 13.92 o 13 1 0 15.08 26.55 8.71 o 15 1 0 1.71 12.43 5.76 o 17 1 0 36.98 52.96 10.59 o 19 1 0 6.98 15.00 11.49 o 21 1 0 1.09 4.23 7.36 o 0 2 0 22672.19 20424.07 804.16 o 2 2 0 1122.93 1298.74 29.47 o 4 2 0 1674.47 1635.02 41.68 o 6 2 0 5604.28 5546.10 153.98 o 8 2 0 3005.46 2969.18 79.45 o 10 2 0 3111.29 3132.58 92.78 o 12 2 0 2543.44 2544.97 71.13 o 14 2 0 2274.82 2357.55 68.45 o 16 2 0 1587.94 1557.04 56.72 o 18 2 0 620.52 619.55 26.63 o 20 2 0 751.48 792.55 28.68 o 22 2 0 261.12 224.19 16.41 o 1 3 0 72.79 84.56 6.66 o 3 3 0 188.20 219.51 8.46 o 5 3 0 62.54 47.50 5.42 o 7 3 0 317.10 379.88 13.14 o 9 3 0 0.42 29.33 6.48 o 11 3 0 64.28 79.17 9.87 o 13 3 0 51.45 105.92 11.73 o 15 3 0 0.23 20.28 7.19 o 17 3 0 60.05 66.64 9.85 o 19 3 0 4.46 5.52 7.36 o 21 3 0 16.52 246.00 19.89 o 0 4 0 18621.63 17656.70 676.96 o 2 4 0 1944.24 2020.51 48.34 o 4 4 0 4100.69 4197.30 114.04 o 6 4 0 5241.07 5369.66 151.71 o 8 4 0 2239.83 2253.34 60.28 o 10 4 0 1477.79 1499.97 44.52 o 12 4 0 1008.26 1034.94 30.39 o 14 4 0 862.91 983.38 39.35 o 16 4 0 597.49 544.67 20.73 o 18 4 0 219.10 151.14 13.82 o 20 4 0 366.29 400.57 27.27 o 1 5 0 55.34 63.92 5.99 o 3 5 0 70.03 84.13 7.52 o 5 5 0 93.19 91.88 8.52 o 7 5 0 11.27 22.10 5.66 o 9 5 0 96.80 124.11 8.99 o 11 5 0 258.40 257.75 13.67 o 13 5 0 2.88 25.30 8.34 o 15 5 0 9.56 10.24 5.27 o 17 5 0 39.59 37.67 10.94 o 19 5 0 1.19 360.92 21.54 o 0 6 0 7888.00 7603.54 243.87 o 2 6 0 2121.69 2185.38 55.21 o 4 6 0 2699.12 2723.72 81.25 o 6 6 0 3437.93 3510.20 107.41 o 8 6 0 1834.54 1822.97 57.52 o 10 6 0 1146.97 1114.84 35.05 o 12 6 0 799.39 802.88 27.12 o 14 6 0 621.71 673.14 30.76 o 16 6 0 362.89 378.60 29.62 o 18 6 0 109.55 66.70 15.51 o 1 7 0 152.55 137.26 11.30 o 3 7 0 336.89 327.94 15.11 o 5 7 0 175.26 452.59 18.13 o 7 7 0 3.71 -0.86 5.85 o 9 7 0 2.55 22.06 8.03 o 11 7 0 16.08 27.27 10.92 o 13 7 0 50.05 53.57 9.83 o 15 7 0 28.26 21.69 10.22 o 17 7 0 0.20 3.90 8.14 o 0 8 0 1429.25 1397.98 59.67 o 2 8 0 323.38 391.45 23.26 o 4 8 0 460.58 470.48 23.32 o 6 8 0 1002.29 1045.32 37.41 o 8 8 0 759.96 367.37 19.81 o 10 8 0 613.97 631.38 35.95 o 12 8 0 648.94 685.57 34.20 o 14 8 0 685.89 497.29 32.05 o 16 8 0 507.18 481.62 29.17 o 1 9 0 176.47 133.76 20.97 o 3 9 0 31.33 28.64 9.55 o 5 9 0 12.05 604.93 21.75 o 7 9 0 49.15 401.43 22.81 o 9 9 0 2.30 0.33 7.34 o 11 9 0 68.44 56.86 14.76 o 13 9 0 9.30 4.48 8.07 o 0 10 0 1608.12 1528.92 71.38 o 2 10 0 829.64 585.74 33.73 o 4 10 0 672.20 387.39 28.72 o 6 10 0 854.02 898.50 55.99 o 8 10 0 526.06 518.74 28.90 o 10 10 0 253.40 106.00 16.13 o -22 0 1 0.38 -0.76 11.02 o -20 0 1 1.37 -2.37 5.87 o -18 0 1 4.19 11.34 6.95 o -16 0 1 41.79 43.23 6.60 o -14 0 1 98.44 98.60 10.42 o -12 0 1 187.64 196.66 13.94 o -10 0 1 851.98 908.41 24.10 o -8 0 1 167.09 208.41 8.93 o -6 0 1 5298.93 5221.57 144.51 o -4 0 1 705.81 836.50 19.05 o -2 0 1 3558.75 3450.60 79.25 o 2 0 1 5388.99 5282.13 140.26 o 4 0 1 5838.36 6130.33 179.79 o 6 0 1 1820.95 1966.34 47.59 o 8 0 1 1625.30 1687.17 50.67 o 10 0 1 1084.68 1107.34 37.34 o 12 0 1 771.86 837.09 29.39 o 14 0 1 31.38 929.42 30.78 o 16 0 1 9.47 11.92 8.73 o 18 0 1 36.22 37.06 9.75 o 20 0 1 44.03 49.12 17.95 o 22 0 1 14.81 6.56 7.71 o -23 1 1 115.47 152.46 26.80 o -21 1 1 321.93 353.72 20.60 o -19 1 1 392.25 428.21 22.89 o -17 1 1 275.84 316.33 17.35 o -15 1 1 1598.21 1608.94 50.26 o -13 1 1 1105.68 1192.71 38.14 o -11 1 1 3162.84 3205.17 92.59 o -9 1 1 1748.61 1631.98 40.90 o -7 1 1 10724.42 10668.71 351.37 o -5 1 1 6520.03 6362.55 185.27 o -3 1 1 8580.24 7978.60 235.29 o -1 1 1 10226.92 9806.05 302.35 o 1 1 1 15610.18 14712.53 521.41 o 3 1 1 8458.44 8063.08 247.74 o 5 1 1 4479.52 4445.28 124.56 o 7 1 1 5578.68 5760.27 168.80 o 9 1 1 5567.72 5656.78 176.73 o 11 1 1 413.39 418.66 18.48 o 13 1 1 3169.20 2249.85 72.99 o 15 1 1 804.92 581.34 25.98 o 17 1 1 437.53 429.14 23.83 o 19 1 1 465.66 539.22 33.17 o 21 1 1 198.08 206.84 18.80 o -22 2 1 7.96 165.38 13.74 o -20 2 1 0.14 294.55 19.91 o -18 2 1 23.30 254.09 19.54 o -16 2 1 11.76 9.67 5.85 o -14 2 1 90.80 97.93 11.26 o -12 2 1 340.27 326.31 14.47 o -10 2 1 422.16 410.63 16.41 o -8 2 1 2219.49 2226.12 54.08 o -6 2 1 47.19 63.41 5.81 o -4 2 1 1428.74 1472.91 37.18 o -2 2 1 4950.17 5205.05 136.81 o 0 2 1 4080.12 4339.65 114.94 o 2 2 1 10.90 169.12 10.04 o 4 2 1 87.86 125.40 8.67 o 6 2 1 1268.34 1423.02 38.12 o 8 2 1 591.23 652.17 23.28 o 10 2 1 182.41 195.45 8.32 o 12 2 1 5.30 2.68 5.25 o 14 2 1 77.77 105.74 13.33 o 16 2 1 1.18 -3.03 6.27 o 18 2 1 76.64 87.95 10.04 o 20 2 1 0.88 0.23 4.86 o -21 3 1 605.81 587.72 26.72 o -19 3 1 835.40 854.73 39.45 o -17 3 1 772.33 816.55 29.11 o -15 3 1 2319.75 2266.51 72.28 o -13 3 1 1757.34 1813.30 50.57 o -11 3 1 2900.41 3014.44 87.48 o -9 3 1 1613.01 1562.17 41.31 o -7 3 1 5755.40 5733.99 165.91 o -5 3 1 2782.32 2760.77 75.00 o -3 3 1 2839.71 2693.02 63.96 o -1 3 1 3593.98 3597.13 90.06 o 1 3 1 6058.82 6319.70 185.86 o 3 3 1 3769.58 3835.14 99.46 o 5 3 1 2487.23 2371.55 61.91 o 7 3 1 3654.30 3851.49 106.54 o 9 3 1 3467.89 3523.94 101.90 o 11 3 1 278.95 257.65 13.14 o 13 3 1 2031.58 2131.21 65.27 o 15 3 1 542.28 586.31 26.98 o 17 3 1 280.90 278.48 19.83 o 19 3 1 339.55 400.30 31.48 o 21 3 1 181.87 187.60 16.19 o -20 4 1 15.16 81.21 14.25 o -18 4 1 51.39 41.25 6.03 o -16 4 1 9.46 8.03 6.13 o -14 4 1 8.75 456.39 19.73 o -12 4 1 10.72 7.46 6.68 o -10 4 1 1.37 7.28 4.66 o -8 4 1 42.89 35.22 4.91 o -6 4 1 478.07 496.23 15.74 o -4 4 1 0.78 27.16 5.03 o -2 4 1 509.22 663.23 19.09 o 0 4 1 1077.49 1275.87 27.47 o 2 4 1 239.91 381.42 14.06 o 4 4 1 362.11 384.87 15.47 o 6 4 1 6.00 3.00 4.72 o 8 4 1 39.07 47.01 7.85 o 10 4 1 70.57 73.46 5.66 o 12 4 1 87.25 115.32 12.20 o 14 4 1 2.96 8.89 7.30 o 16 4 1 0.24 3.13 6.11 o 18 4 1 24.40 22.44 10.44 o 20 4 1 7.15 7.52 8.28 o -21 5 1 144.95 160.31 14.74 o -19 5 1 159.06 163.48 20.42 o -17 5 1 107.97 224.50 16.47 o -15 5 1 717.36 709.48 27.25 o -13 5 1 752.73 760.81 24.86 o -11 5 1 1470.48 1556.57 47.63 o -9 5 1 1711.55 1718.50 48.06 o -7 5 1 4932.56 4822.10 141.51 o -5 5 1 3996.76 4202.76 116.39 o -3 5 1 4278.14 4290.51 121.17 o -1 5 1 4757.11 5150.17 147.11 o 1 5 1 5232.16 5501.21 163.91 o 3 5 1 2942.91 3041.63 86.91 o 5 5 1 1743.87 1705.77 52.70 o 7 5 1 2333.62 2508.89 81.90 o 9 5 1 1969.30 2009.90 59.22 o 11 5 1 314.54 317.03 17.39 o 13 5 1 1426.11 1451.33 51.22 o 15 5 1 588.69 488.57 18.11 o 17 5 1 313.79 570.16 33.09 o 19 5 1 325.71 366.78 23.14 o -18 6 1 2.05 4.15 7.50 o -16 6 1 30.15 17.48 8.26 o -14 6 1 36.86 339.84 20.97 o -12 6 1 17.89 18.83 7.09 o -10 6 1 6.47 5.33 5.01 o -8 6 1 7.74 19.36 4.37 o -6 6 1 81.02 67.62 8.32 o -4 6 1 81.51 96.60 9.12 o -2 6 1 406.31 457.74 18.21 o 0 6 1 49.37 153.94 11.10 o 2 6 1 318.00 359.03 17.89 o 4 6 1 416.58 429.78 20.28 o 6 6 1 64.82 65.29 13.00 o 8 6 1 92.11 97.77 12.61 o 10 6 1 128.65 112.85 12.71 o 12 6 1 109.26 120.21 17.05 o 14 6 1 3.62 -1.16 8.71 o 16 6 1 3.33 1.92 8.75 o 18 6 1 23.14 15.25 10.91 o -17 7 1 254.08 393.07 26.55 o -15 7 1 647.78 629.52 28.09 o -13 7 1 550.87 357.56 19.89 o -11 7 1 480.77 538.19 26.90 o -9 7 1 471.66 509.41 18.78 o -7 7 1 1146.07 1100.77 32.19 o -5 7 1 778.99 875.50 26.04 o -3 7 1 935.50 987.84 30.21 o -1 7 1 1559.43 1529.90 41.31 o 1 7 1 2355.88 2446.50 69.09 o 3 7 1 1900.19 2014.99 60.20 o 5 7 1 1672.08 1667.83 55.00 o 7 7 1 2350.22 1968.69 65.14 o 9 7 1 1814.01 1813.90 66.78 o 11 7 1 563.27 621.26 32.79 o 13 7 1 1035.51 1021.14 39.88 o 15 7 1 472.85 526.16 28.58 o 17 7 1 184.01 209.13 18.38 o -16 8 1 20.70 98.75 14.14 o -14 8 1 29.58 18.03 7.54 o -12 8 1 76.32 54.06 10.49 o -10 8 1 137.81 117.53 16.60 o -8 8 1 124.31 69.86 9.83 o -6 8 1 6.03 8.61 5.38 o -4 8 1 104.72 76.32 6.36 o -2 8 1 85.50 126.03 11.26 o 0 8 1 116.21 100.83 12.63 o 2 8 1 2.35 31.27 8.44 o 4 8 1 2.51 7.93 7.56 o 6 8 1 119.31 103.14 13.92 o 8 8 1 83.20 62.34 13.08 o 10 8 1 17.19 2.60 10.69 o 12 8 1 3.80 6.21 10.38 o 14 8 1 17.76 6.56 9.26 o -13 9 1 746.38 812.30 35.77 o -11 9 1 752.89 710.87 40.53 o -9 9 1 1032.67 1123.01 45.81 o -7 9 1 1613.19 1608.08 65.10 o -5 9 1 1181.13 1346.92 53.25 o -3 9 1 952.89 1072.95 45.75 o -1 9 1 978.33 1049.43 49.90 o 1 9 1 875.31 951.99 47.91 o 3 9 1 371.13 156.21 14.68 o 5 9 1 201.66 214.54 15.43 o 7 9 1 358.06 594.18 32.03 o 9 9 1 227.13 244.32 18.62 o 11 9 1 54.38 67.90 20.01 o 13 9 1 247.10 139.89 15.56 o -10 10 1 0.57 0.37 8.36 o -8 10 1 14.97 59.26 12.88 o -6 10 1 57.50 37.08 18.17 o -4 10 1 1.13 5.23 9.75 o -2 10 1 8.31 4.52 10.26 o 0 10 1 16.58 20.36 14.53 o 2 10 1 32.88 377.96 24.98 o 4 10 1 97.62 93.98 19.26 o 6 10 1 20.76 24.24 16.00 o 8 10 1 22.16 15.62 7.93 o -22 0 2 723.54 792.31 38.28 o -20 0 2 400.44 151.09 14.33 o -18 0 2 963.62 904.10 29.47 o -16 0 2 1456.39 1308.63 49.63 o -14 0 2 2315.51 2254.71 65.16 o -12 0 2 2367.09 3555.82 94.01 o -10 0 2 3657.54 3615.24 96.36 o -8 0 2 1959.40 1942.61 43.42 o -6 0 2 5335.52 4573.53 109.54 o -4 0 2 307.01 277.68 10.73 o -2 0 2 1512.54 1489.22 34.79 o 0 0 2 816.02 774.20 23.89 o 2 0 2 3439.04 3506.79 100.57 o 4 0 2 756.19 694.48 18.74 o 6 0 2 4206.37 4239.80 119.17 o 8 0 2 4130.97 4477.38 141.67 o 10 0 2 3433.78 2398.55 70.34 o 12 0 2 1931.41 1903.43 55.90 o 14 0 2 2350.59 2527.26 88.04 o 16 0 2 1529.09 1568.33 66.27 o 18 0 2 573.88 568.55 29.97 o 20 0 2 435.95 400.73 22.85 o -23 1 2 52.24 6.25 8.32 o -21 1 2 32.24 40.23 9.48 o -19 1 2 8.13 15.43 7.97 o -17 1 2 65.21 60.46 8.46 o -15 1 2 218.48 191.42 13.12 o -13 1 2 26.27 17.62 5.93 o -11 1 2 71.16 96.91 9.34 o -9 1 2 14.66 22.91 4.05 o -7 1 2 255.45 305.73 10.75 o -5 1 2 0.97 5.31 3.23 o -3 1 2 32.47 57.89 6.44 o -1 1 2 24.58 42.03 6.54 o 1 1 2 282.90 319.71 17.58 o 3 1 2 55.43 68.27 7.83 o 5 1 2 1190.22 1432.85 37.86 o 7 1 2 29.25 17.09 5.74 o 9 1 2 92.18 111.28 11.90 o 11 1 2 935.09 1005.75 34.30 o 13 1 2 51.70 73.48 12.00 o 15 1 2 19.83 21.81 11.37 o 17 1 2 38.51 50.32 12.04 o 19 1 2 0.77 1.68 7.19 o 21 1 2 9.27 5.42 10.20 o -22 2 2 467.92 546.33 34.07 o -20 2 2 183.52 248.04 18.38 o -18 2 2 446.49 441.49 23.71 o -16 2 2 681.53 502.01 23.51 o -14 2 2 1211.23 1215.79 36.81 o -12 2 2 1451.93 1502.61 39.59 o -10 2 2 3072.50 3155.76 84.48 o -8 2 2 3426.89 3493.95 88.73 o -6 2 2 11304.66 11269.78 379.66 o -4 2 2 7572.19 7510.27 221.21 o -2 2 2 14788.02 14522.09 517.49 o 0 2 2 13899.60 14013.00 501.09 o 2 2 2 14544.43 14368.78 520.08 o 4 2 2 4712.40 3887.92 105.55 o 6 2 2 5381.12 5680.62 169.23 o 8 2 2 2868.68 2984.92 85.81 o 10 2 2 1333.06 1358.40 46.22 o 12 2 2 342.20 328.27 22.14 o 14 2 2 511.02 433.15 22.79 o 16 2 2 297.57 333.93 22.77 o 18 2 2 64.74 68.97 14.39 o 20 2 2 110.70 133.76 19.11 o -21 3 2 47.72 37.55 12.06 o -19 3 2 16.25 36.20 9.12 o -17 3 2 206.10 187.56 14.10 o -15 3 2 1.44 3.43 4.07 o -13 3 2 514.27 532.66 19.28 o -11 3 2 379.65 362.00 15.53 o -9 3 2 875.98 971.49 25.39 o -7 3 2 203.10 216.50 9.61 o -5 3 2 402.49 403.88 12.51 o -3 3 2 220.03 215.52 7.83 o -1 3 2 2.49 34.89 5.64 o 1 3 2 8.85 25.47 4.91 o 3 3 2 345.44 482.60 16.27 o 5 3 2 94.48 123.17 11.06 o 7 3 2 97.07 121.85 10.34 o 9 3 2 289.55 323.47 18.01 o 11 3 2 299.25 330.87 18.87 o 13 3 2 125.77 148.09 12.71 o 15 3 2 1.35 304.68 14.06 o 17 3 2 4.49 8.48 7.77 o 19 3 2 2.72 3.35 7.99 o -22 4 2 398.30 351.80 18.03 o -20 4 2 271.25 291.50 17.27 o -18 4 2 599.87 569.61 24.00 o -16 4 2 1030.41 1095.79 35.16 o -14 4 2 1735.25 1671.63 54.02 o -12 4 2 2078.10 2135.48 62.10 o -10 4 2 2939.94 3010.96 88.20 o -8 4 2 2837.02 2796.61 75.61 o -6 4 2 5629.53 5852.01 164.65 o -4 4 2 2482.75 2457.42 62.18 o -2 4 2 3466.92 3440.62 87.95 o 0 4 2 3427.85 3662.89 95.58 o 2 4 2 3424.44 3400.39 97.79 o 4 4 2 1287.69 1311.51 41.13 o 6 4 2 2353.12 2265.36 61.50 o 8 4 2 1910.97 1966.52 58.30 o 10 4 2 1313.31 857.10 32.87 o 12 4 2 664.04 627.93 29.31 o 14 4 2 874.50 940.38 43.03 o 16 4 2 581.89 577.36 34.18 o 18 4 2 198.36 189.18 19.89 o -21 5 2 10.24 16.13 5.19 o -19 5 2 0.15 2.08 6.95 o -17 5 2 4.53 2.90 4.52 o -15 5 2 221.44 199.19 13.41 o -13 5 2 56.43 44.46 4.72 o -11 5 2 110.45 150.48 10.67 o -9 5 2 50.37 66.62 8.16 o -7 5 2 159.47 170.90 10.45 o -5 5 2 0.96 10.06 4.50 o -3 5 2 100.14 84.71 7.52 o -1 5 2 165.91 169.33 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34.69 142.35 16.21 o -1 1 10 0.96 7.79 7.19 o 1 1 10 7.36 16.19 6.42 o -12 2 10 503.87 556.57 46.58 o -10 2 10 89.85 130.37 26.04 o -8 2 10 241.94 281.14 36.40 o -6 2 10 438.42 497.95 44.29 o -4 2 10 298.60 387.43 19.64 o -2 2 10 395.39 473.93 50.02 o 0 2 10 476.77 252.19 19.01 o -11 3 10 10.13 12.43 7.79 o -9 3 10 78.25 71.01 11.02 o -7 3 10 0.71 6.42 6.07 o -5 3 10 4.30 233.18 22.98 o -3 3 10 38.87 38.80 7.09 o -1 3 10 5.78 17.60 8.58 o -6 4 10 613.14 705.23 25.73 o