#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/20/06/2200685.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_2200685_Fobs loop_ _publ_author_name 'Necefoglu, Hacali' 'Clegg, William' 'Scott, Andrew J.' _publ_section_title ; Diaquabis(N,N-diethylnicotinamide)bis(2-hydroxybenzoato)zinc(II) ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m462 _journal_page_last m464 _journal_volume 57 _journal_year 2001 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 97.383 _cell_angle_beta 95.063 _cell_angle_gamma 114.223 _cell_length_a 7.6516 _cell_length_b 8.9034 _cell_length_c 14.6643 _exptl_crystal_F_000 384.00 _reflns_d_resolution_high 0.9000 _[local]_cod_data_source_file na6091Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' HN1 in P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 120.86 _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' 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 1476.41 1379.78 72.61 o 2 0 0 595.21 576.35 10.38 o 3 0 0 880.28 937.14 50.61 o 4 0 0 1564.44 1700.10 43.20 o 5 0 0 524.48 486.89 29.08 o 6 0 0 56.56 71.66 3.14 o 7 0 0 7.82 9.65 1.66 o -7 1 0 121.92 141.90 4.80 o -6 1 0 67.96 78.65 3.18 o -5 1 0 92.57 85.28 14.02 o -4 1 0 32.24 16.37 3.42 o -3 1 0 1146.05 1144.46 42.53 o -2 1 0 393.66 376.57 23.69 o -1 1 0 1961.09 1693.42 37.90 o 0 1 0 214.24 217.92 13.99 o 1 1 0 4457.18 4795.92 120.13 o 2 1 0 8.07 21.93 7.56 o 3 1 0 636.35 606.58 11.09 o 4 1 0 1287.61 1369.62 80.90 o 5 1 0 188.36 184.77 18.27 o 6 1 0 62.11 71.38 2.99 o 7 1 0 6.14 9.17 1.43 o -8 2 0 29.56 38.97 2.33 o -7 2 0 163.70 185.62 6.04 o -6 2 0 74.67 69.57 2.71 o -5 2 0 48.53 56.16 5.58 o -4 2 0 374.88 350.10 38.49 o -3 2 0 89.65 49.17 3.09 o -2 2 0 339.01 383.51 7.56 o -1 2 0 736.79 676.29 11.16 o 0 2 0 8047.65 8482.81 212.37 o 1 2 0 991.94 1036.09 26.23 o 2 2 0 1596.83 1582.67 40.06 o 3 2 0 333.77 316.34 7.79 o 4 2 0 14.88 14.96 3.52 o 5 2 0 33.00 36.51 5.32 o 6 2 0 1.02 7.13 1.43 o -8 3 0 116.02 164.80 5.61 o -7 3 0 11.97 15.49 1.85 o -6 3 0 6.80 2.09 1.09 o -5 3 0 134.01 145.22 18.58 o -4 3 0 580.18 602.66 70.12 o -3 3 0 117.93 104.09 7.10 o -2 3 0 1.61 5.41 2.15 o -1 3 0 29.84 35.98 3.20 o 0 3 0 871.11 787.94 20.10 o 1 3 0 3.96 8.65 0.90 o 2 3 0 433.76 445.17 11.79 o 3 3 0 37.39 33.22 1.76 o 4 3 0 22.04 36.72 14.21 o 5 3 0 11.92 23.15 7.44 o 6 3 0 33.79 38.87 2.19 o -8 4 0 31.15 40.82 2.66 o -7 4 0 107.75 140.80 5.08 o -6 4 0 30.58 36.35 2.23 o -5 4 0 257.43 245.82 6.99 o -4 4 0 680.21 739.98 89.01 o -3 4 0 1176.47 1214.96 21.82 o -2 4 0 41.80 35.43 0.77 o -1 4 0 172.85 188.94 3.68 o 0 4 0 1814.09 1930.05 48.80 o 1 4 0 1924.81 1917.17 48.57 o 2 4 0 33.45 43.01 2.09 o 3 4 0 152.85 168.46 5.18 o 4 4 0 210.12 225.64 15.37 o 5 4 0 10.59 14.28 3.33 o -8 5 0 20.97 19.06 1.76 o -7 5 0 5.98 8.41 1.33 o -6 5 0 380.95 453.73 12.45 o -5 5 0 160.67 173.36 5.46 o -4 5 0 223.37 232.10 5.16 o -3 5 0 124.89 130.47 2.78 o -2 5 0 237.00 195.16 7.27 o -1 5 0 1106.27 1053.42 41.79 o 0 5 0 166.86 171.69 5.08 o 1 5 0 457.80 451.21 12.17 o 2 5 0 56.69 62.58 2.66 o 3 5 0 41.14 52.08 2.57 o 4 5 0 61.87 60.83 2.95 o -8 6 0 29.30 33.64 2.33 o -7 6 0 96.88 111.48 4.13 o -6 6 0 123.14 148.88 4.94 o -5 6 0 100.34 99.89 3.56 o -4 6 0 204.96 196.53 5.44 o -3 6 0 60.16 62.28 6.84 o -2 6 0 239.77 255.22 14.02 o -1 6 0 547.98 507.57 13.50 o 0 6 0 889.89 947.37 24.62 o 1 6 0 44.56 44.67 2.33 o 2 6 0 46.12 38.63 2.23 o 3 6 0 57.09 58.88 3.04 o -7 7 0 75.31 72.99 3.23 o -6 7 0 12.18 14.40 2.23 o -5 7 0 184.16 170.31 5.42 o -4 7 0 228.31 230.10 26.40 o -3 7 0 253.43 227.85 12.36 o -2 7 0 66.62 64.58 3.64 o -1 7 0 175.49 182.62 5.65 o 0 7 0 20.25 16.06 1.81 o 1 7 0 48.05 63.15 3.09 o 2 7 0 41.14 38.40 2.42 o -7 8 0 32.55 38.02 2.47 o -6 8 0 66.84 58.59 2.76 o -5 8 0 8.30 13.45 1.38 o -4 8 0 198.41 187.04 5.85 o -3 8 0 51.42 51.37 1.90 o -2 8 0 31.01 29.49 1.92 o -1 8 0 9.66 9.93 2.00 o 0 8 0 12.64 15.11 2.04 o 1 8 0 97.77 79.93 3.56 o -6 9 0 10.44 10.79 1.66 o -5 9 0 40.27 37.30 2.28 o -4 9 0 1.35 7.27 1.43 o -3 9 0 6.00 12.79 3.78 o -2 9 0 7.63 11.93 2.14 o -1 9 0 11.69 14.97 2.09 o 1 -9 1 16.55 12.50 2.23 o 2 -9 1 22.95 22.48 2.42 o 3 -9 1 37.03 38.40 8.55 o 4 -9 1 1.47 12.74 6.72 o 5 -9 1 109.71 105.59 4.09 o 6 -9 1 28.57 24.95 1.90 o -1 -8 1 16.76 19.77 2.23 o 0 -8 1 102.67 117.23 4.42 o 1 -8 1 6.51 3.47 1.47 o 2 -8 1 53.58 46.64 2.21 o 3 -8 1 79.89 82.81 2.32 o 4 -8 1 89.49 97.91 13.19 o 5 -8 1 12.61 16.30 1.62 o 6 -8 1 115.75 117.38 4.56 o 7 -8 1 13.04 29.37 2.42 o -2 -7 1 38.25 34.07 2.28 o -1 -7 1 193.42 165.13 5.37 o 0 -7 1 44.06 47.14 2.66 o 1 -7 1 180.92 189.42 5.89 o 2 -7 1 272.77 249.10 6.82 o 3 -7 1 273.82 252.67 14.33 o 4 -7 1 344.43 315.03 6.21 o 5 -7 1 13.14 17.06 1.57 o 6 -7 1 0.89 8.03 1.81 o 7 -7 1 77.12 87.91 3.66 o -3 -6 1 62.52 61.11 2.95 o -2 -6 1 51.42 54.93 2.71 o -1 -6 1 132.78 129.26 4.37 o 0 -6 1 983.14 1032.20 26.71 o 1 -6 1 247.60 252.24 7.13 o 2 -6 1 137.49 150.30 5.99 o 3 -6 1 276.54 275.57 5.41 o 4 -6 1 356.72 341.48 15.14 o 5 -6 1 308.40 294.53 8.36 o 6 -6 1 23.38 34.74 2.14 o 7 -6 1 200.03 217.50 6.70 o 8 -6 1 66.94 77.32 3.37 o -4 -5 1 24.02 20.20 1.90 o -3 -5 1 34.00 31.65 1.95 o -2 -5 1 142.60 134.34 4.47 o -1 -5 1 326.57 320.24 8.89 o 0 -5 1 2074.31 2120.80 53.75 o 1 -5 1 537.84 595.84 19.41 o 2 -5 1 43.08 60.23 1.60 o 3 -5 1 146.33 134.08 8.36 o 4 -5 1 663.05 685.11 23.74 o 5 -5 1 80.65 86.58 10.34 o 6 -5 1 414.33 438.43 12.02 o 7 -5 1 11.16 9.88 1.47 o 8 -5 1 15.77 17.25 1.76 o -5 -4 1 3.65 6.98 2.87 o -4 -4 1 36.87 48.33 12.00 o -3 -4 1 51.79 50.13 2.33 o -2 -4 1 3.26 3.99 1.24 o -1 -4 1 8.44 14.21 1.38 o 0 -4 1 8.57 17.44 1.28 o 1 -4 1 23.95 32.14 1.06 o 2 -4 1 23.60 39.78 1.28 o 3 -4 1 879.74 828.46 15.00 o 4 -4 1 341.05 371.45 18.77 o 5 -4 1 4.55 8.70 0.81 o 6 -4 1 28.53 29.51 2.09 o 7 -4 1 186.92 226.39 6.99 o 8 -4 1 8.32 20.77 2.23 o -6 -3 1 47.75 55.60 2.66 o -5 -3 1 1.84 11.17 7.44 o -4 -3 1 93.31 97.09 21.19 o -3 -3 1 129.48 108.01 3.47 o -2 -3 1 18.39 21.86 1.33 o -1 -3 1 132.41 130.82 3.80 o 0 -3 1 691.31 740.13 18.91 o 1 -3 1 616.76 685.18 27.28 o 2 -3 1 1023.85 1081.22 19.37 o 3 -3 1 56.19 38.73 2.80 o 4 -3 1 79.59 125.44 4.16 o 5 -3 1 186.40 159.73 29.75 o 6 -3 1 17.11 25.14 1.76 o 7 -3 1 160.39 170.84 5.46 o 8 -3 1 72.98 89.96 3.85 o -6 -2 1 1.12 7.65 1.52 o -5 -2 1 149.69 147.82 20.22 o -4 -2 1 581.82 617.62 11.42 o -3 -2 1 646.66 715.23 19.86 o -2 -2 1 757.42 823.20 21.00 o -1 -2 1 343.54 372.51 9.69 o 0 -2 1 9738.49 10217.27 255.76 o 1 -2 1 714.66 723.37 18.22 o 2 -2 1 962.76 906.72 16.23 o 3 -2 1 98.19 103.80 9.84 o 4 -2 1 435.29 413.92 22.98 o 5 -2 1 230.22 230.02 11.26 o 6 -2 1 68.41 75.42 3.04 o 7 -2 1 4.76 7.27 1.52 o 8 -2 1 43.37 46.48 2.61 o -7 -1 1 4.97 8.74 1.38 o -6 -1 1 7.82 7.65 1.38 o -5 -1 1 488.29 485.76 9.12 o -4 -1 1 1246.58 1320.84 79.48 o -3 -1 1 450.14 468.22 10.03 o -2 -1 1 350.09 350.64 6.45 o -1 -1 1 8576.48 9036.62 226.15 o 0 -1 1 1179.24 1425.10 35.78 o 1 -1 1 14606.23 12288.04 308.77 o 2 -1 1 1616.94 1481.89 69.21 o 3 -1 1 1973.52 2010.39 44.67 o 4 -1 1 1870.69 2000.75 116.40 o 5 -1 1 20.41 27.78 6.08 o 6 -1 1 57.25 67.86 2.76 o 7 -1 1 24.67 31.60 2.28 o -7 0 1 33.18 39.44 2.38 o -6 0 1 212.91 245.73 7.22 o -5 0 1 111.65 114.24 9.43 o -4 0 1 262.00 245.00 5.92 o -3 0 1 59.52 74.60 1.64 o -2 0 1 741.95 660.23 65.25 o -1 0 1 1518.24 1313.62 85.94 o 0 0 1 3831.36 3248.84 81.31 o 1 0 1 1.91 9.11 2.42 o 2 0 1 96.28 130.66 2.55 o 3 0 1 1458.89 1420.52 37.90 o 4 0 1 742.46 734.23 42.44 o 5 0 1 161.79 160.69 10.67 o 6 0 1 0.85 5.37 1.28 o 7 0 1 171.96 191.60 6.08 o -8 1 1 34.46 38.44 2.33 o -7 1 1 125.44 131.49 4.47 o -6 1 1 68.36 78.03 3.23 o -5 1 1 171.40 182.05 5.42 o -4 1 1 22.99 51.05 5.77 o -3 1 1 186.06 158.30 7.75 o -2 1 1 1037.19 988.10 17.60 o -1 1 1 251.32 226.77 5.80 o 0 1 1 649.02 636.62 30.54 o 1 1 1 1801.79 1915.13 48.14 o 2 1 1 9.13 10.71 4.54 o 3 1 1 329.20 303.81 5.77 o 4 1 1 174.46 160.36 9.27 o 5 1 1 21.78 26.07 2.92 o 6 1 1 173.13 166.12 28.04 o 7 1 1 7.66 19.39 1.90 o -8 2 1 7.34 4.56 1.33 o -7 2 1 103.30 117.95 4.23 o -6 2 1 7.54 6.94 1.24 o -5 2 1 11.03 9.60 1.19 o -4 2 1 1147.48 1166.42 86.04 o -3 2 1 233.13 219.93 4.13 o -2 2 1 88.76 71.07 1.47 o -1 2 1 295.43 311.32 4.62 o 0 2 1 214.82 151.03 4.32 o 1 2 1 1090.81 1063.51 26.99 o 2 2 1 69.66 72.94 2.52 o 3 2 1 640.42 632.88 15.73 o 4 2 1 64.57 65.44 4.06 o 5 2 1 25.53 38.25 7.98 o 6 2 1 23.64 20.91 1.37 o -8 3 1 117.95 129.78 4.61 o -7 3 1 3.48 6.94 1.28 o -6 3 1 41.57 45.90 2.42 o -5 3 1 203.85 205.53 5.99 o -4 3 1 615.51 689.74 84.44 o -3 3 1 82.04 75.17 3.64 o -2 3 1 236.59 258.39 3.69 o -1 3 1 2411.48 2387.40 55.28 o 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2.62 8.17 1.43 o -4 6 1 139.15 118.56 3.90 o -3 6 1 118.09 117.20 5.16 o -2 6 1 416.67 433.22 11.74 o -1 6 1 764.85 738.77 27.70 o 0 6 1 246.17 243.54 7.08 o 1 6 1 1.90 0.86 1.19 o 2 6 1 40.06 37.68 2.52 o 3 6 1 71.82 68.90 3.18 o -7 7 1 45.53 55.74 2.90 o -6 7 1 13.01 16.30 1.76 o -5 7 1 219.82 201.20 6.08 o -4 7 1 21.46 23.05 1.62 o -3 7 1 107.97 95.34 2.45 o -2 7 1 167.86 173.72 3.76 o -1 7 1 146.30 154.58 5.04 o 0 7 1 88.95 89.53 3.52 o 1 7 1 23.44 24.81 2.09 o 2 7 1 48.18 47.62 2.90 o -7 8 1 6.10 13.07 1.66 o -6 8 1 36.96 30.84 2.23 o -5 8 1 11.56 11.55 1.66 o -4 8 1 137.27 119.80 4.23 o -3 8 1 9.33 19.94 10.69 o -2 8 1 3.44 5.69 0.92 o -1 8 1 0.52 2.14 1.66 o 0 8 1 6.14 5.42 1.85 o 1 8 1 158.52 143.13 5.08 o -6 9 1 0.35 3.09 1.19 o -5 9 1 2.32 9.98 1.47 o -4 9 1 18.51 19.10 1.71 o -3 9 1 0.31 7.50 4.09 o -2 9 1 0.27 0.67 1.57 o -1 9 1 22.54 21.53 2.33 o 0 -9 2 8.06 7.03 1.95 o 1 -9 2 46.85 58.74 3.18 o 2 -9 2 23.07 26.42 2.33 o 3 -9 2 25.11 28.80 7.91 o 4 -9 2 17.52 33.57 12.40 o 5 -9 2 21.42 24.71 2.38 o 6 -9 2 20.73 26.66 2.09 o -1 -8 2 32.80 27.80 2.38 o 0 -8 2 218.13 203.91 6.46 o 1 -8 2 16.38 26.42 2.19 o 2 -8 2 40.85 45.29 2.66 o 3 -8 2 71.75 90.32 6.72 o 4 -8 2 32.96 45.65 1.95 o 5 -8 2 223.09 185.24 23.05 o 6 -8 2 48.87 56.31 2.90 o 7 -8 2 12.94 22.05 2.19 o -2 -7 2 74.77 61.40 3.09 o -1 -7 2 538.74 523.63 14.30 o 0 -7 2 164.01 183.62 5.75 o 1 -7 2 100.89 92.67 3.37 o 2 -7 2 256.56 242.78 19.86 o 3 -7 2 430.40 466.64 20.12 o 4 -7 2 294.74 300.70 16.68 o 5 -7 2 8.05 17.00 5.58 o 6 -7 2 119.13 129.64 4.61 o 7 -7 2 0.29 8.22 1.52 o -4 -6 2 91.70 91.52 3.75 o -3 -6 2 58.52 59.31 2.99 o -2 -6 2 35.40 38.40 2.23 o -1 -6 2 97.32 97.46 3.61 o 0 -6 2 377.61 404.97 11.02 o 1 -6 2 290.66 305.03 8.46 o 2 -6 2 171.56 165.31 2.87 o 3 -6 2 660.90 647.83 25.16 o 4 -6 2 488.71 521.55 32.22 o 5 -6 2 20.12 27.11 5.35 o 6 -6 2 65.82 81.36 3.23 o 7 -6 2 269.28 291.30 8.60 o 8 -6 2 63.75 66.77 3.09 o -4 -5 2 3.27 -0.62 1.19 o -3 -5 2 42.97 45.38 2.61 o -2 -5 2 35.14 46.14 2.42 o -1 -5 2 16.11 22.52 1.76 o 0 -5 2 35.29 56.07 2.28 o 1 -5 2 6.31 20.81 3.52 o 2 -5 2 150.48 148.66 3.07 o 3 -5 2 9.62 8.54 1.97 o 4 -5 2 27.15 36.86 5.70 o 5 -5 2 88.87 95.84 24.83 o 6 -5 2 142.29 154.06 5.04 o 7 -5 2 102.66 100.93 3.75 o 8 -5 2 20.93 27.51 2.09 o -5 -4 2 42.19 44.74 4.30 o -4 -4 2 57.98 65.77 8.86 o -3 -4 2 5.94 6.23 1.24 o -2 -4 2 148.01 146.79 4.51 o -1 -4 2 8.29 11.21 1.28 o 0 -4 2 38.14 60.21 2.38 o 1 -4 2 18.49 14.34 0.72 o 2 -4 2 1.68 4.35 0.59 o 3 -4 2 151.82 151.01 8.17 o 4 -4 2 2.23 18.81 4.16 o 5 -4 2 2.35 2.70 1.09 o 6 -4 2 407.94 462.61 12.55 o 7 -4 2 72.89 83.16 3.56 o 8 -4 2 13.09 26.33 2.42 o -6 -3 2 24.44 26.33 1.95 o -5 -3 2 93.18 103.71 2.65 o -4 -3 2 605.97 726.34 67.10 o -3 -3 2 43.74 41.72 1.90 o -2 -3 2 24.91 33.41 1.71 o -1 -3 2 5951.87 6337.73 158.91 o 0 -3 2 4885.69 5583.10 140.00 o 1 -3 2 299.74 267.40 4.99 o 2 -3 2 242.67 267.89 10.17 o 3 -3 2 929.12 978.14 19.89 o 4 -3 2 787.00 771.17 57.67 o 5 -3 2 63.73 64.13 4.59 o 6 -3 2 19.98 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13 40.01 37.41 6.68 o -4 4 13 19.15 26.52 2.04 o -3 4 13 105.69 118.90 4.37 o -2 4 13 24.50 23.43 2.14 o -1 4 13 18.39 37.97 2.76 o 0 4 13 41.54 42.20 2.57 o 1 -6 14 11.51 15.06 2.00 o 0 -5 14 32.17 29.61 2.33 o 1 -5 14 27.33 30.84 2.47 o 2 -5 14 5.07 12.02 2.09 o 3 -5 14 46.70 54.79 2.99 o 0 -4 14 244.09 254.38 7.65 o 1 -4 14 105.52 111.48 4.28 o 2 -4 14 34.38 39.16 2.61 o 3 -4 14 116.68 121.80 4.70 o -3 -3 14 33.99 33.98 2.04 o -2 -3 14 171.46 159.34 5.13 o -1 -3 14 159.49 141.23 4.61 o 0 -3 14 99.36 80.87 12.36 o 1 -3 14 85.51 77.55 14.47 o 2 -3 14 122.08 134.77 4.94 o 3 -3 14 93.06 88.39 3.80 o -4 -2 14 91.77 97.37 3.80 o -3 -2 14 93.73 107.30 3.90 o -2 -2 14 160.96 142.61 4.70 o -1 -2 14 16.76 10.36 1.33 o 0 -2 14 58.72 65.86 2.87 o 1 -2 14 43.27 33.26 4.80 o 2 -2 14 45.00 36.08 1.51 o 3 -2 14 6.34 14.26 1.95 o -4 -1 14 104.80 100.65 3.80 o -3 -1 14 1.01 0.33 1.19 o -2 -1 14 16.69 16.77 1.52 o -1 -1 14 1.89 1.85 1.05 o 0 -1 14 121.26 126.29 8.91 o 1 -1 14 19.73 18.69 5.30 o 2 -1 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1.66 o 0 -2 15 24.16 29.15 2.07 o 1 -2 15 28.87 27.02 13.35 o 2 -2 15 38.49 28.14 1.40 o -3 -1 15 0.62 5.08 1.33 o -2 -1 15 3.77 -0.43 1.05 o -1 -1 15 167.50 161.24 5.27 o 0 -1 15 48.17 51.46 2.61 o 1 -1 15 34.17 30.44 6.96 o 2 -1 15 10.74 10.10 3.94 o -3 0 15 6.54 9.50 1.43 o -2 0 15 83.52 79.88 3.23 o -1 0 15 17.52 19.10 1.85 o 0 0 15 110.54 117.85 4.23 o 1 0 15 0.49 1.44 1.54 o -3 1 15 78.17 77.65 3.37 o -2 1 15 73.44 77.51 3.23 o -1 1 15 124.50 136.34 4.75 o 0 1 15 12.00 20.39 2.09 o -3 2 15 104.31 94.90 3.75 o -2 2 15 34.57 36.45 2.33 o -1 2 15 32.49 34.79 2.19 o -1 -2 16 1.38 7.98 1.47 o 0 -2 16 24.63 21.67 1.81 o -2 -1 16 5.40 4.04 1.28 o -1 -1 16 184.68 177.01 5.70 o 0 -1 16 26.08 16.96 1.66 o -2 0 16 91.22 94.28 3.71 o -1 0 16 94.28 116.62 4.32 o