#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/11/2201109.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_2201109_Fobs loop_ _publ_author_name 'Usman, Anwar' 'Razak, Ibrahim Abdul' 'Fun, Hoong-Kun' 'Chantrapromma, Suchada' 'Zhang, Min' 'Xu, Jian-Hua' _publ_section_title ; 5-(1,4-Dimethyl-4-phenyl-1,2,3,4-tetrahydro-1-naphthyl)-1,2,4-benzenetricarbonitrile ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o467 _journal_page_last o468 _journal_volume 58 _journal_year 2002 _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 97.384 _cell_angle_gamma 90.000 _cell_length_a 9.0481 _cell_length_b 8.2368 _cell_length_c 28.4787 _exptl_crystal_F_000 816.00 _reflns_d_resolution_high 0.8410 _[local]_cod_data_source_file cv6100Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' cv6100 in P2(1)/c' _shelx_refln_list_code 4 _shelx_f_calc_maximum 153.83 _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 4 0 0 1773.11 1554.13 258.79 o 5 0 0 176.98 200.47 21.32 o 6 0 0 609.50 573.26 47.59 o 7 0 0 0.02 3.02 15.37 o 8 0 0 6.05 15.70 32.32 o 9 0 0 896.74 660.25 99.54 o 10 0 0 88.06 136.90 60.47 o 1 1 0 9769.16 6655.54 688.28 o 3 1 0 17.23 14.83 5.16 o 5 1 0 32.68 34.21 9.09 o 6 1 0 0.00 -3.95 8.46 o 7 1 0 53.03 31.66 12.86 o 8 1 0 53.36 36.81 15.69 o 9 1 0 1.36 -2.21 22.32 o 10 1 0 10.08 28.63 33.09 o 0 2 0 3165.97 3128.90 167.66 o 2 2 0 1282.85 1121.74 50.06 o 3 2 0 6.52 7.93 6.33 o 5 2 0 309.75 220.54 49.83 o 6 2 0 95.36 79.87 17.82 o 7 2 0 126.07 89.57 17.26 o 8 2 0 2.49 11.87 16.33 o 9 2 0 1.15 4.33 20.99 o 10 2 0 10.65 20.28 42.39 o 1 3 0 2749.96 2706.51 96.75 o 2 3 0 3986.80 4323.90 175.82 o 3 3 0 6.67 14.30 7.38 o 4 3 0 7.32 7.01 8.46 o 5 3 0 636.91 621.21 38.59 o 7 3 0 809.05 668.80 113.79 o 8 3 0 5.26 -0.12 16.79 o 9 3 0 216.03 221.49 36.36 o 10 3 0 87.79 77.11 33.97 o 0 4 0 0.22 5.19 9.68 o 1 4 0 1152.65 1166.33 46.88 o 2 4 0 109.60 125.79 12.53 o 3 4 0 97.85 101.32 15.06 o 4 4 0 251.07 295.48 28.28 o 5 4 0 174.43 181.23 24.39 o 6 4 0 67.77 58.28 17.52 o 7 4 0 226.73 168.61 56.43 o 8 4 0 2.01 -10.51 18.66 o 9 4 0 43.82 49.94 25.73 o 1 5 0 116.18 134.89 14.75 o 2 5 0 76.09 98.65 15.88 o 3 5 0 200.19 228.95 22.84 o 4 5 0 11.30 15.79 13.98 o 5 5 0 1.20 -2.90 15.02 o 6 5 0 116.71 92.31 19.97 o 7 5 0 6.74 18.32 16.88 o 8 5 0 6.11 18.21 27.44 o 9 5 0 29.99 42.80 28.61 o 0 6 0 213.24 222.31 31.52 o 1 6 0 0.97 -8.23 12.45 o 2 6 0 30.97 47.34 16.47 o 3 6 0 1531.45 1722.41 83.48 o 4 6 0 12.79 17.66 15.24 o 5 6 0 24.13 30.08 16.95 o 6 6 0 8.17 18.51 16.94 o 7 6 0 0.00 21.76 30.35 o 8 6 0 13.42 31.53 33.35 o 1 7 0 52.61 61.29 21.18 o 2 7 0 273.22 297.03 43.05 o 3 7 0 222.46 269.98 40.42 o 4 7 0 3.80 7.13 14.37 o 5 7 0 11.69 22.56 17.84 o 6 7 0 106.48 104.40 25.36 o 7 7 0 91.59 89.18 30.15 o 0 8 0 68.08 78.53 39.26 o 1 8 0 4.76 6.38 16.20 o 2 8 0 4.92 11.43 20.19 o 3 8 0 34.70 50.83 23.50 o 4 8 0 145.77 161.91 31.40 o 5 8 0 5.86 -6.70 18.96 o 6 8 0 24.01 27.24 24.26 o 1 9 0 7.67 15.39 22.50 o 2 9 0 34.77 36.18 25.55 o 3 9 0 5.74 16.12 32.62 o 4 9 0 5.94 -2.08 27.16 o -10 1 1 0.09 31.92 40.69 o -9 1 1 53.85 44.96 21.82 o -8 1 1 102.88 98.67 19.27 o -7 1 1 0.03 11.05 12.45 o -6 1 1 112.21 99.07 17.56 o -5 1 1 424.76 483.71 32.46 o -4 1 1 1406.97 1537.35 54.43 o -3 1 1 67.56 60.70 7.26 o -2 1 1 45.42 43.31 7.01 o -1 1 1 7784.07 6935.56 272.19 o 0 1 1 1705.33 1584.21 132.02 o 1 1 1 1540.98 1199.85 63.07 o 2 1 1 82.07 76.84 8.23 o 3 1 1 1003.61 868.10 45.60 o 4 1 1 573.17 626.88 27.43 o 5 1 1 695.76 771.16 31.98 o 6 1 1 81.29 61.30 11.57 o 7 1 1 58.60 40.22 14.07 o 8 1 1 190.40 118.09 38.53 o 9 1 1 932.90 792.40 81.36 o 10 1 1 24.77 20.13 27.19 o -10 2 1 51.36 57.58 56.53 o -9 2 1 1.46 -1.52 18.06 o -8 2 1 90.60 73.19 21.79 o -7 2 1 99.77 101.29 19.13 o -6 2 1 6.39 9.21 12.70 o -5 2 1 80.25 84.19 12.80 o -4 2 1 659.99 678.03 32.37 o -3 2 1 10.55 6.88 6.70 o -2 2 1 2375.63 2114.88 88.18 o 0 2 1 749.56 715.30 31.02 o 2 2 1 49.03 23.31 11.33 o 3 2 1 106.86 96.13 9.32 o 4 2 1 1043.69 792.82 71.87 o 5 2 1 37.95 41.42 11.54 o 6 2 1 91.03 82.89 15.90 o 7 2 1 63.25 64.88 15.73 o 8 2 1 245.23 278.77 35.41 o 9 2 1 42.05 59.17 24.97 o 10 2 1 62.72 17.27 46.46 o -10 3 1 3.27 37.38 29.40 o -9 3 1 19.26 47.73 27.46 o -8 3 1 72.96 49.47 19.84 o -7 3 1 108.02 116.31 23.78 o -6 3 1 6.22 8.34 15.51 o -5 3 1 841.05 842.15 47.06 o -4 3 1 776.84 841.74 45.30 o -3 3 1 1114.41 933.16 45.31 o -2 3 1 1880.86 1847.10 79.78 o -1 3 1 3248.42 3452.17 122.16 o 0 3 1 1371.11 1389.94 52.33 o 1 3 1 1811.40 1906.47 70.10 o 2 3 1 159.93 167.32 16.74 o 3 3 1 276.23 262.76 16.54 o 4 3 1 10.25 6.90 7.23 o 5 3 1 19.86 16.83 10.14 o 6 3 1 508.86 527.63 32.13 o 7 3 1 26.96 41.55 17.62 o 8 3 1 483.47 467.78 45.88 o 9 3 1 3.61 17.41 23.35 o 10 3 1 13.31 -0.92 40.30 o -9 4 1 56.43 22.37 23.32 o -8 4 1 31.56 34.96 19.53 o -7 4 1 132.87 140.09 24.59 o -6 4 1 679.97 681.70 43.53 o -5 4 1 834.26 816.51 47.03 o -4 4 1 48.24 45.01 13.55 o -3 4 1 1.82 7.36 9.21 o -2 4 1 421.45 462.00 24.47 o -1 4 1 0.02 3.75 7.04 o 0 4 1 1072.19 1118.32 45.00 o 1 4 1 366.73 415.90 21.93 o 2 4 1 2089.25 2064.23 77.26 o 3 4 1 822.83 899.94 46.10 o 4 4 1 248.70 279.84 24.41 o 5 4 1 170.83 96.53 38.29 o 6 4 1 148.23 138.63 20.95 o 7 4 1 44.22 63.81 19.89 o 8 4 1 31.01 17.32 19.62 o 9 4 1 2.83 -2.97 20.94 o -9 5 1 40.26 55.75 29.24 o -8 5 1 14.20 29.66 27.21 o -7 5 1 1.77 5.30 14.37 o -6 5 1 37.19 54.10 18.62 o -5 5 1 9.52 21.10 17.48 o -4 5 1 1.73 3.51 11.44 o -3 5 1 48.23 30.84 13.10 o -2 5 1 180.74 199.69 21.05 o -1 5 1 0.76 1.40 8.25 o 0 5 1 13.45 16.18 9.70 o 1 5 1 13.59 11.51 8.99 o 2 5 1 1749.71 1838.63 94.71 o 3 5 1 14.24 28.78 13.60 o 4 5 1 1.59 1.85 11.83 o 5 5 1 475.22 480.04 35.49 o 6 5 1 2.96 7.00 13.51 o 7 5 1 91.50 76.47 26.02 o 8 5 1 17.77 30.42 24.51 o 9 5 1 21.08 14.92 26.13 o -8 6 1 1.72 8.27 24.23 o -7 6 1 0.30 4.22 17.13 o -6 6 1 171.39 198.32 28.49 o -5 6 1 3.20 -7.36 13.59 o -4 6 1 148.45 174.77 23.93 o -3 6 1 4.65 8.36 12.17 o -2 6 1 49.00 58.85 16.65 o -1 6 1 0.01 0.66 14.48 o 0 6 1 20.85 21.82 12.97 o 1 6 1 32.19 34.55 15.18 o 2 6 1 489.21 549.97 36.91 o 3 6 1 58.72 53.69 16.23 o 4 6 1 32.22 32.76 16.57 o 5 6 1 0.81 -1.31 14.33 o 6 6 1 222.81 220.13 28.98 o 7 6 1 42.24 37.32 23.80 o 8 6 1 28.59 28.69 25.61 o -7 7 1 37.07 74.43 29.61 o -6 7 1 14.99 37.29 19.83 o -5 7 1 36.45 23.75 17.12 o -4 7 1 118.39 95.30 20.43 o -3 7 1 462.11 482.43 42.04 o -2 7 1 581.99 618.34 66.84 o -1 7 1 58.04 77.90 21.86 o 0 7 1 14.75 45.20 20.30 o 1 7 1 43.72 46.96 19.16 o 2 7 1 0.74 5.29 16.21 o 3 7 1 50.33 66.34 22.22 o 4 7 1 13.65 10.63 14.71 o 5 7 1 2.13 13.55 22.68 o 6 7 1 0.64 48.00 20.79 o 7 7 1 78.83 132.21 35.59 o -6 8 1 5.85 16.27 28.15 o -5 8 1 49.70 94.38 28.66 o -4 8 1 29.29 12.88 18.17 o -3 8 1 3.15 26.08 20.49 o -2 8 1 47.92 49.10 23.83 o -1 8 1 121.66 170.75 34.78 o 0 8 1 0.48 -0.69 17.84 o 1 8 1 107.65 110.65 33.68 o 2 8 1 205.23 219.99 33.78 o 3 8 1 6.19 14.09 20.75 o 4 8 1 141.44 122.29 27.77 o 5 8 1 1.97 -9.94 19.40 o 6 8 1 12.11 20.14 30.01 o -4 9 1 149.08 141.82 32.33 o -3 9 1 39.12 45.66 23.93 o -2 9 1 29.64 18.67 23.48 o -1 9 1 5.96 17.00 25.23 o 0 9 1 7.91 10.62 21.50 o 1 9 1 3.33 27.08 38.07 o 2 9 1 0.26 0.40 19.71 o 3 9 1 118.43 134.19 31.52 o 4 9 1 0.65 5.31 22.48 o -10 0 2 0.53 -17.53 30.75 o -9 0 2 374.72 429.25 59.19 o -8 0 2 3.00 11.61 22.25 o -7 0 2 13.49 12.91 15.04 o -6 0 2 2.15 8.76 12.80 o -5 0 2 643.48 721.29 82.83 o -4 0 2 928.35 1131.50 145.33 o -3 0 2 429.25 391.98 25.24 o -2 0 2 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101.23 84.71 18.50 o -6 2 2 1.81 -4.24 11.44 o -5 2 2 626.45 611.26 32.54 o -4 2 2 101.59 107.01 11.76 o -3 2 2 51.31 60.99 9.10 o -2 2 2 12.41 4.01 6.75 o 0 2 2 3552.79 3513.21 122.22 o 2 2 2 840.06 794.00 33.71 o 3 2 2 240.27 211.42 15.21 o 4 2 2 0.16 2.44 7.16 o 5 2 2 2.04 -2.54 8.29 o 6 2 2 70.65 61.91 14.79 o 7 2 2 0.56 9.40 13.08 o 8 2 2 234.42 199.69 39.97 o 9 2 2 139.32 140.87 36.18 o 10 2 2 38.86 11.38 44.75 o -10 3 2 62.36 78.13 31.88 o -9 3 2 8.26 0.35 22.48 o -8 3 2 165.97 219.39 28.55 o -7 3 2 299.77 235.95 38.34 o -6 3 2 110.05 133.84 22.78 o -5 3 2 107.78 134.03 16.75 o -4 3 2 162.41 169.59 20.25 o -3 3 2 2286.48 2124.41 111.93 o -2 3 2 29.12 30.23 6.83 o -1 3 2 2339.69 2305.30 83.43 o 0 3 2 69.18 70.05 8.40 o 1 3 2 2239.67 2085.45 75.81 o 2 3 2 2646.46 2091.01 265.78 o 3 3 2 242.82 208.13 14.43 o 4 3 2 257.96 266.57 18.26 o 5 3 2 0.50 5.09 10.94 o 6 3 2 19.84 25.57 14.36 o 7 3 2 8.60 17.19 16.71 o 8 3 2 15.18 1.18 20.35 o 9 3 2 2.84 11.90 27.54 o 10 3 2 36.51 25.26 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60.19 27.25 o 9 5 2 108.37 101.00 31.85 o -8 6 2 58.34 61.19 22.75 o -7 6 2 0.27 -5.88 15.83 o -6 6 2 145.24 161.62 25.04 o -5 6 2 20.88 21.53 15.26 o -4 6 2 0.12 13.10 13.36 o -3 6 2 31.79 20.07 13.64 o -2 6 2 86.94 124.76 23.03 o -1 6 2 71.80 85.97 17.10 o 0 6 2 61.40 86.42 18.70 o 1 6 2 28.29 30.44 16.97 o 2 6 2 109.86 114.69 18.82 o 3 6 2 51.95 48.25 16.31 o 4 6 2 45.19 41.59 16.32 o 5 6 2 138.69 125.86 22.12 o 6 6 2 184.25 107.36 42.05 o 7 6 2 233.31 206.43 45.01 o 8 6 2 0.57 27.18 24.40 o -7 7 2 0.39 -1.93 17.97 o -6 7 2 58.37 68.34 21.36 o -5 7 2 5.11 5.88 16.32 o -4 7 2 253.47 248.31 31.20 o -3 7 2 18.03 29.84 19.94 o -2 7 2 14.69 25.62 19.50 o -1 7 2 105.25 133.72 25.26 o 0 7 2 173.78 209.09 24.33 o 1 7 2 396.76 392.16 35.99 o 2 7 2 617.83 680.73 59.54 o 3 7 2 616.13 628.56 48.94 o 4 7 2 10.91 10.06 14.50 o 5 7 2 160.24 165.18 25.99 o 6 7 2 0.00 4.21 34.21 o 7 7 2 4.50 20.33 32.20 o -6 8 2 84.58 84.36 28.13 o -5 8 2 64.62 71.46 26.67 o -4 8 2 19.81 -1.60 18.92 o -3 8 2 165.22 148.57 30.16 o -2 8 2 182.62 193.68 30.86 o -1 8 2 17.28 11.73 17.78 o 0 8 2 1.70 0.19 20.56 o 1 8 2 163.15 214.70 32.51 o 2 8 2 265.38 267.59 33.87 o 3 8 2 11.55 5.00 20.44 o 4 8 2 117.72 98.78 29.85 o 5 8 2 88.55 88.60 27.06 o 6 8 2 165.27 163.83 45.08 o -4 9 2 15.19 26.13 22.23 o -3 9 2 0.35 18.96 22.67 o -2 9 2 0.11 28.52 42.13 o -1 9 2 5.63 7.51 22.01 o 0 9 2 11.11 33.08 24.73 o 1 9 2 54.61 62.34 30.24 o 2 9 2 29.83 32.92 23.82 o 3 9 2 79.63 101.08 29.73 o 4 9 2 13.27 11.48 23.07 o -10 1 3 162.67 122.98 30.53 o -9 1 3 180.84 172.47 29.79 o -8 1 3 95.76 96.95 20.54 o -7 1 3 21.87 17.14 13.03 o -6 1 3 1158.98 1234.56 56.08 o -5 1 3 292.03 304.59 22.16 o -4 1 3 220.56 245.89 17.52 o -3 1 3 827.04 820.41 35.87 o -2 1 3 8156.12 8511.01 335.18 o -1 1 3 655.49 515.78 26.84 o 0 1 3 3419.89 3289.10 499.58 o 1 1 3 5357.60 5222.01 210.78 o 2 1 3 291.43 272.54 18.90 o 3 1 3 0.13 2.43 4.76 o 4 1 3 19.08 20.11 7.22 o 5 1 3 425.18 469.81 33.00 o 6 1 3 9.48 12.58 11.73 o 7 1 3 92.95 84.71 17.87 o 8 1 3 14.72 18.04 19.20 o 9 1 3 33.57 13.55 27.16 o 10 1 3 67.54 87.28 39.68 o -10 2 3 1.34 -6.40 25.40 o -9 2 3 131.02 93.01 25.40 o -8 2 3 81.01 87.04 21.58 o -7 2 3 564.67 565.25 35.06 o -6 2 3 302.28 297.07 23.50 o -5 2 3 954.54 880.91 41.78 o -4 2 3 74.06 74.41 11.22 o -3 2 3 106.29 107.92 12.28 o -2 2 3 1966.49 1733.28 74.15 o -1 2 3 19532.64 23009.96 1000.34 o 0 2 3 13083.22 13801.12 468.08 o 2 2 3 269.35 276.00 15.87 o 3 2 3 39.80 28.22 7.23 o 4 2 3 12.09 11.47 6.17 o 5 2 3 0.67 5.32 9.20 o 6 2 3 30.03 21.00 11.14 o 7 2 3 726.35 574.45 113.27 o 8 2 3 100.67 112.42 26.91 o 9 2 3 241.72 252.16 43.52 o 10 2 3 0.32 17.79 50.50 o -10 3 3 184.77 191.87 36.68 o -9 3 3 170.69 168.33 27.99 o -8 3 3 183.81 148.37 25.97 o -7 3 3 33.09 18.54 16.91 o -6 3 3 34.40 31.36 16.04 o -5 3 3 205.48 231.49 21.69 o -4 3 3 57.39 62.18 12.40 o -3 3 3 36.94 34.09 10.44 o -2 3 3 1288.93 1168.31 70.58 o -1 3 3 0.45 0.56 6.32 o 0 3 3 7.90 0.00 4.99 o 1 3 3 209.44 196.63 12.81 o 2 3 3 2772.04 2706.27 110.57 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36.41 o 2 2 29 0.31 14.74 37.00 o 3 2 29 1.47 0.16 32.21 o -5 3 29 1.44 14.90 44.35 o -4 3 29 76.57 91.04 42.00 o -3 3 29 58.59 115.20 40.89 o -2 3 29 378.31 373.23 58.06 o -1 3 29 0.31 -17.58 29.52 o 0 3 29 12.88 13.20 30.78 o 1 3 29 1.57 -13.31 30.17 o 2 3 29 1.17 5.36 42.39 o 3 3 29 4.32 28.48 32.59 o -4 4 29 50.10 30.74 31.18 o -3 4 29 97.97 69.89 50.52 o -2 4 29 147.24 137.25 40.66 o -1 4 29 7.90 19.68 28.49 o 0 4 29 1.54 2.37 30.82 o 1 4 29 0.03 -9.03 39.12 o 2 4 29 3.35 2.12 30.76 o -2 5 29 17.13 -4.32 35.59 o -1 5 29 94.24 92.01 51.31 o -6 0 30 3.95 59.95 51.36 o -5 0 30 41.57 52.95 46.40 o -4 0 30 220.16 219.86 82.50 o -3 0 30 15.90 70.40 53.65 o -1 0 30 71.97 43.84 54.97 o 0 0 30 12.97 -8.37 41.35 o 1 0 30 305.18 304.16 86.32 o 2 0 30 0.20 11.25 50.24 o 3 0 30 31.38 17.67 52.87 o -6 1 30 47.63 43.90 28.09 o -5 1 30 12.89 30.48 29.76 o -4 1 30 0.01 2.02 31.30 o -3 1 30 18.62 31.40 34.89 o -2 1 30 160.72 148.36 46.46 o -1 1 30 39.66 23.79 34.92 o 0 1 30 6.13 15.02 31.54 o 1 1 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38.04 o 0 2 31 93.75 141.70 50.37 o 1 2 31 10.79 5.75 31.30 o 2 2 31 6.59 10.55 39.84 o -4 3 31 58.99 68.39 39.74 o -3 3 31 101.43 86.85 52.29 o -2 3 31 0.08 11.65 31.50 o -1 3 31 91.59 82.08 44.10 o 0 3 31 27.02 45.21 37.35 o 1 3 31 2.62 39.90 37.53 o -4 0 32 61.46 49.86 55.75 o -3 0 32 42.79 96.84 65.56 o -1 0 32 0.90 4.58 51.55 o 0 0 32 37.82 34.81 56.66 o 1 0 32 5.35 54.69 72.49 o 2 0 32 39.30 76.81 63.20 o -4 1 32 78.34 82.08 49.92 o -3 1 32 6.39 -1.02 29.72 o -2 1 32 89.55 126.92 48.87 o -1 1 32 82.25 86.77 44.49 o 0 1 32 222.60 277.06 60.82 o 1 1 32 27.59 0.43 37.16 o 2 1 32 147.96 189.95 57.79 o -4 2 32 83.60 102.53 44.09 o -3 2 32 409.44 410.88 65.91 o -2 2 32 0.76 3.68 38.23 o -1 2 32 13.79 20.99 34.80 o 0 2 32 25.63 3.59 35.19 o 1 2 32 56.25 77.42 42.14 o -2 3 32 126.39 125.83 45.56 o -1 3 32 0.60 14.08 35.26 o -3 1 33 8.94 3.53 54.56 o -2 1 33 68.77 76.13 47.71 o -1 1 33 28.64 34.92 37.69 o 0 1 33 68.17 108.38 50.89 o -2 2 33 4.33 29.90 41.74 o -1 2 33 44.92 53.91 41.13 o